Peak 2 from cnoeabs.peaks (3.75, 3.75, 42.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 2 + QA GLY 2 OK 100 100 - 100 Peak 3 from cnoeabs.peaks (4.61, 4.61, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 Peak 4 from cnoeabs.peaks (3.05, 4.61, 55.75 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5 from cnoeabs.peaks (3.10, 4.61, 55.75 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 9=97, 1.8/6=65...(8) Violated in 7 structures by 0.02 A. Peak 6 from cnoeabs.peaks (4.61, 3.05, 30.06 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 10 + HB2 HIS 10 OK 99 100 100 99 2.2-3.0 3.0=94, 5/1.8=69...(7) HA ASP 16 - HB2 HIS 10 far 0 94 0 - 6.1-18.0 Violated in 0 structures by 0.00 A. Peak 7 from cnoeabs.peaks (3.05, 3.05, 30.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 8 from cnoeabs.peaks (3.10, 3.05, 30.06 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 145 - HB2 HIS 10 far 0 90 0 - 8.0-53.3 HD3 ARG 145 - HB2 HIS 10 far 0 89 0 - 9.1-51.6 Violated in 0 structures by 0.00 A. Peak 9 from cnoeabs.peaks (4.61, 3.10, 30.06 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 10 + HB3 HIS 10 OK 99 100 100 99 2.4-3.0 3.0=99 HA ASP 16 - HB3 HIS 10 far 0 95 0 - 6.0-17.5 Violated in 0 structures by 0.00 A. Peak 10 from cnoeabs.peaks (3.05, 3.10, 30.06 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11 from cnoeabs.peaks (3.10, 3.10, 30.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 12 from cnoeabs.peaks (4.66, 4.66, 52.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 HA GLN 62 + HA GLN 62 OK 75 75 - 100 Peak 13 from cnoeabs.peaks (1.81, 4.66, 52.83 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 MET 11 - HA GLN 62 far 0 76 0 - 8.5-21.9 Violated in 0 structures by 0.00 A. Peak 14 from cnoeabs.peaks (1.96, 4.66, 52.83 ppm; 3.07 A): 1 out of 10 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 61 - HA GLN 62 far 0 74 0 - 4.7-5.4 HB VAL 63 - HA GLN 62 far 0 40 0 - 4.8-5.2 HB3 PRO 52 - HA MET 11 far 0 71 0 - 5.7-32.9 HG2 PRO 52 - HA MET 11 far 0 73 0 - 6.6-34.9 HB2 LYS 61 - HA MET 11 far 0 100 0 - 6.8-26.4 HB3 PRO 98 - HA GLN 62 far 0 69 0 - 7.0-13.2 HB ILE 56 - HA GLN 62 far 0 73 0 - 7.4-9.6 QE MET 59 - HA GLN 62 far 0 42 0 - 7.9-9.4 HB3 MET 11 - HA GLN 62 far 0 76 0 - 8.3-23.4 Violated in 0 structures by 0.00 A. Peak 15 from cnoeabs.peaks (2.44, 4.66, 52.83 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-4.0 3.9=100 HG2 MET 11 - HA GLN 62 far 0 76 0 - 5.8-21.7 HG3 GLN 47 - HA MET 11 far 0 92 0 - 7.4-37.5 HG2 GLN 47 - HA MET 11 far 0 92 0 - 8.6-37.3 Violated in 0 structures by 0.00 A. Peak 16 from cnoeabs.peaks (2.37, 4.66, 52.83 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 2.6-3.7 36=78, 1.8/30=63...(15) HG2 GLN 25 - HA GLN 62 far 3 68 5 - 4.0-8.4 HG3 GLN 25 - HA GLN 62 far 0 44 0 - 5.2-9.8 HG2 MET 59 - HA GLN 62 far 0 72 0 - 6.0-8.8 HG3 MET 59 - HA GLN 62 far 0 68 0 - 6.0-8.8 HG3 MET 11 - HA GLN 62 far 0 76 0 - 6.5-22.4 HB2 GLN 47 - HA MET 11 far 0 89 0 - 6.9-35.0 HB2 PRO 98 - HA GLN 62 far 0 40 0 - 7.7-12.6 Violated in 6 structures by 0.04 A. Peak 17 from cnoeabs.peaks (2.00, 4.66, 52.83 ppm; 4.38 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 1.9-3.7 42=100, 43/3.0=88...(13) HB VAL 63 + HA GLN 62 OK 52 68 100 77 4.8-5.2 ~8343=41, ~8342=40...(6) QE MET 11 - HA GLN 62 far 4 76 5 - 4.9-16.0 HG3 PRO 52 - HA MET 11 far 0 100 0 - 7.1-33.3 QE MET 59 - HA GLN 62 far 0 67 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 18 from cnoeabs.peaks (4.66, 1.81, 32.13 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-2.9 3.0=100 HA GLN 62 - HB2 MET 11 far 0 100 0 - 8.5-21.9 HA ARG 55 - HB2 MET 11 far 0 65 0 - 9.9-25.9 Violated in 0 structures by 0.00 A. Peak 19 from cnoeabs.peaks (1.81, 1.81, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 Peak 20 from cnoeabs.peaks (1.96, 1.81, 32.13 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 61 - HB2 MET 11 far 0 100 0 - 5.1-25.6 HB3 PRO 52 - HB2 MET 11 far 0 71 0 - 5.8-33.6 HG2 PRO 52 - HB2 MET 11 far 0 73 0 - 7.3-35.0 QE MET 59 - HB2 MET 11 far 0 65 0 - 8.2-20.5 HB3 PRO 98 - HB2 MET 11 far 0 97 0 - 8.8-30.1 HB ILE 56 - HB2 MET 11 far 0 99 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 21 from cnoeabs.peaks (2.44, 1.81, 32.13 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 47 - HB2 MET 11 far 0 92 0 - 6.5-38.1 HG2 GLN 47 - HB2 MET 11 far 0 92 0 - 7.2-36.8 QE MET 46 - HB2 MET 11 far 0 76 0 - 10.0-25.9 Violated in 0 structures by 0.00 A. Peak 22 from cnoeabs.peaks (2.37, 1.81, 32.13 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLN 47 - HB2 MET 11 far 0 89 0 - 5.9-35.3 HB2 PRO 98 - HB2 MET 11 far 0 63 0 - 9.7-29.9 Violated in 0 structures by 0.00 A. Peak 23 from cnoeabs.peaks (2.00, 1.81, 32.13 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.9-3.5 43=100, 35/3.0=51...(16) HG3 PRO 52 - HB2 MET 11 far 0 100 0 - 7.8-33.2 QE MET 59 - HB2 MET 11 far 0 95 0 - 8.2-20.5 Violated in 1 structures by 0.02 A. Peak 24 from cnoeabs.peaks (4.66, 1.96, 32.13 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 32 - HB2 LYS 34 far 0 64 0 - 6.0-6.6 HA GLN 62 - HB3 PRO 98 far 0 87 0 - 7.0-13.2 HA GLN 62 - HB3 MET 11 far 0 100 0 - 8.3-23.4 HA ARG 55 - HB3 MET 11 far 0 65 0 - 9.4-24.6 Violated in 0 structures by 0.00 A. Peak 25 from cnoeabs.peaks (1.81, 1.96, 32.13 ppm; 2.50 A): 2 out of 6 assignments used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 29 61 50 93 2.8-4.2 3.4=40, 1.8/539=20...(39) HD2 LYS 34 - HB2 LYS 34 far 3 61 5 - 2.6-4.2 HD3 LYS 36 - HB2 LYS 34 far 0 87 0 - 5.9-7.8 HB2 LYS 93 - HB3 PRO 98 far 0 51 0 - 8.0-13.6 HB2 MET 11 - HB3 PRO 98 far 0 88 0 - 8.8-30.1 Violated in 0 structures by 0.00 A. Peak 26 from cnoeabs.peaks (1.96, 1.96, 32.13 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 89 89 - 100 HB3 PRO 98 + HB3 PRO 98 OK 81 81 - 100 Peak 27 from cnoeabs.peaks (2.44, 1.96, 32.13 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 47 - HB3 MET 11 far 0 92 0 - 5.2-36.6 HB3 PRO 33 - HB2 LYS 34 far 0 87 0 - 5.8-6.4 HG2 GLN 47 - HB3 MET 11 far 0 92 0 - 6.1-36.8 HG2 MET 11 - HB3 PRO 98 far 0 88 0 - 7.9-29.4 HG2 MET 68 - HB2 LYS 34 far 0 84 0 - 8.0-10.9 QE MET 46 - HB3 MET 11 far 0 76 0 - 9.7-27.1 Violated in 0 structures by 0.00 A. Peak 28 from cnoeabs.peaks (2.37, 1.96, 32.13 ppm; 2.79 A): 2 out of 8 assignments used, quality = 0.99: * HG3 MET 11 + HB3 MET 11 OK 98 100 100 98 2.2-3.0 3.0=81, 16/3.0=34...(16) HB2 PRO 98 + HB3 PRO 98 OK 49 49 100 100 1.8-1.8 1.8=100 HG3 MET 59 - HB3 PRO 98 far 0 80 0 - 4.4-10.1 HG3 GLU 37 - HB2 LYS 34 far 0 86 0 - 4.4-8.3 HG2 MET 59 - HB3 PRO 98 far 0 84 0 - 4.6-11.7 HB2 GLN 47 - HB3 MET 11 far 0 89 0 - 5.1-34.1 HG3 MET 11 - HB3 PRO 98 far 0 88 0 - 8.3-29.7 HG2 GLN 25 - HB3 PRO 98 far 0 80 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 29 from cnoeabs.peaks (2.00, 1.96, 32.13 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 3.2-3.9 43/1.8=98, 4.2=97...(13) HB2 GLU 37 + HB2 LYS 34 OK 53 83 75 86 4.6-6.7 10515/3.0=34, ~10918=28...(12) QE MET 59 - HB3 PRO 98 far 4 78 5 - 4.0-9.1 HB3 GLU 37 - HB2 LYS 34 far 0 86 0 - 6.0-7.5 QE MET 11 - HB3 PRO 98 far 0 88 0 - 6.1-22.9 HG3 PRO 52 - HB3 MET 11 far 0 100 0 - 7.1-33.3 QE MET 59 - HB3 MET 11 far 0 95 0 - 8.8-21.2 Violated in 0 structures by 0.00 A. Peak 30 from cnoeabs.peaks (4.66, 2.44, 31.73 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-4.0 3.9=95, 16/1.8=82...(19) HA ASP 32 - HB3 PRO 33 far 0 64 0 - 5.5-5.6 HA GLN 62 - HG2 MET 11 far 0 100 0 - 5.8-21.7 HA ARG 55 - HG2 MET 11 far 0 65 0 - 8.9-23.9 HA ASP 32 - HG2 MET 68 far 0 66 0 - 9.0-11.4 Violated in 3 structures by 0.02 A. Peak 31 from cnoeabs.peaks (1.81, 2.44, 31.73 ppm; 3.51 A): 3 out of 6 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 88 88 100 100 2.4-2.7 2.9=100 HD3 LYS 36 + HB3 PRO 33 OK 24 87 35 78 4.0-6.2 9790/2.3=38, ~10615=14...(16) HD3 LYS 34 - HB3 PRO 33 far 0 62 0 - 4.8-6.5 HD2 LYS 34 - HB3 PRO 33 far 0 62 0 - 4.9-5.1 HB3 LEU 72 - HG2 MET 68 far 0 89 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 32 from cnoeabs.peaks (1.96, 2.44, 31.73 ppm; 4.10 A): 1 out of 12 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 52 - HG2 MET 11 far 4 71 5 - 3.9-33.3 HB2 LYS 61 - HG2 MET 11 far 0 100 0 - 5.1-25.1 HG2 PRO 52 - HG2 MET 11 far 0 73 0 - 5.4-35.3 HB2 LYS 34 - HB3 PRO 33 far 0 89 0 - 5.8-6.4 HB3 PRO 98 - HG2 MET 11 far 0 97 0 - 7.9-29.4 HB2 LYS 34 - HG2 MET 68 far 0 91 0 - 8.0-10.9 QE MET 59 - HG2 MET 11 far 0 65 0 - 8.5-19.7 QE MET 59 - HG2 MET 68 far 0 54 0 - 8.9-11.8 HB VAL 63 - HG2 MET 11 far 0 63 0 - 9.8-18.3 HB ILE 56 - HG2 MET 11 far 0 99 0 - 9.9-21.3 HB3 GLU 75 - HG2 MET 68 far 0 81 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 33 from cnoeabs.peaks (2.44, 2.44, 31.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 87 87 - 100 HG2 MET 68 + HG2 MET 68 OK 86 86 - 100 Peak 34 from cnoeabs.peaks (2.37, 2.44, 31.73 ppm; 2.50 A): 1 out of 10 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB3 PRO 33 far 0 86 0 - 3.8-6.2 HB2 GLN 47 - HG2 MET 11 far 0 89 0 - 5.5-35.3 HG2 GLN 25 - HG2 MET 68 far 0 84 0 - 7.1-12.3 HG3 GLN 25 - HG2 MET 68 far 0 56 0 - 7.3-11.6 HB2 PRO 98 - HG2 MET 11 far 0 63 0 - 9.0-29.2 HG3 GLN 25 - HG2 MET 11 far 0 68 0 - 9.1-22.2 HB ILE 91 - HG2 MET 68 far 0 84 0 - 9.5-10.4 HG2 MET 59 - HG2 MET 68 far 0 88 0 - 9.9-13.8 HG2 GLN 25 - HG2 MET 11 far 0 96 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 35 from cnoeabs.peaks (2.00, 2.44, 31.73 ppm; 3.06 A): 1 out of 8 assignments used, quality = 0.98: * QE MET 11 + HG2 MET 11 OK 98 100 100 98 2.1-3.4 3.3=77, 43/3.0=51...(13) HB2 GLU 37 - HB3 PRO 33 far 0 83 0 - 4.8-6.3 HG3 PRO 52 - HG2 MET 11 far 0 100 0 - 5.5-33.6 HB3 GLU 37 - HB3 PRO 33 far 0 86 0 - 6.0-7.5 QE MET 59 - HG2 MET 11 far 0 95 0 - 8.5-19.7 QE MET 59 - HG2 MET 68 far 0 82 0 - 8.9-11.8 HB VAL 63 - HG2 MET 11 far 0 96 0 - 9.8-18.3 HB3 GLU 75 - HG2 MET 68 far 0 56 0 - 9.9-11.7 Violated in 3 structures by 0.05 A. Peak 36 from cnoeabs.peaks (4.66, 2.37, 31.73 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 2.6-3.7 16=100, 30/1.8=74...(15) HA GLN 62 - HG3 MET 11 far 0 100 0 - 6.5-22.4 Violated in 0 structures by 0.00 A. Peak 37 from cnoeabs.peaks (1.81, 2.37, 31.73 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 38 from cnoeabs.peaks (1.96, 2.37, 31.73 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 52 - HG3 MET 11 far 4 71 5 - 3.1-33.2 HG2 PRO 52 - HG3 MET 11 far 0 73 0 - 4.4-35.2 HB2 LYS 61 - HG3 MET 11 far 0 100 0 - 4.6-25.9 HB3 PRO 98 - HG3 MET 11 far 0 97 0 - 8.3-29.7 QE MET 59 - HG3 MET 11 far 0 65 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 39 from cnoeabs.peaks (2.44, 2.37, 31.73 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 47 - HG3 MET 11 far 0 92 0 - 4.7-38.1 HG2 GLN 47 - HG3 MET 11 far 0 92 0 - 5.9-37.7 QE MET 46 - HG3 MET 11 far 0 76 0 - 8.4-26.8 Violated in 0 structures by 0.00 A. Peak 40 from cnoeabs.peaks (2.37, 2.37, 31.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 41 from cnoeabs.peaks (2.00, 2.37, 31.73 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.4-3.4 3.3=100 HG3 PRO 52 - HG3 MET 11 far 0 100 0 - 5.0-33.8 QE MET 59 - HG3 MET 11 far 0 95 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 42 from cnoeabs.peaks (4.66, 2.00, 16.64 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 1.9-3.7 17=100, 3.0/43=82...(13) HA GLN 62 - QE MET 11 far 5 100 5 - 4.9-16.0 HA ARG 55 - QE MET 11 far 0 65 0 - 6.9-20.6 Violated in 0 structures by 0.00 A. Peak 43 from cnoeabs.peaks (1.81, 2.00, 16.64 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + QE MET 11 OK 100 100 100 100 1.9-3.5 4.2=100 HB3 LYS 24 - QE MET 11 far 0 87 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 44 from cnoeabs.peaks (1.96, 2.00, 16.64 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 3.2-3.9 29=100, 1.8/43=98...(13) HB2 LYS 61 + QE MET 11 OK 43 100 55 79 2.6-19.0 8005/10590=50...(7) HB3 PRO 52 - QE MET 11 far 4 71 5 - 4.7-27.6 HB3 PRO 98 - QE MET 11 far 0 97 0 - 6.1-22.9 HG2 PRO 52 - QE MET 11 far 0 73 0 - 6.6-28.9 QE MET 59 - QE MET 11 far 0 65 0 - 6.8-15.4 HB VAL 63 - QE MET 11 far 0 63 0 - 7.7-15.7 HB ILE 56 - QE MET 11 far 0 99 0 - 8.7-17.6 Violated in 0 structures by 0.00 A. Peak 45 from cnoeabs.peaks (2.44, 2.00, 16.64 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.1-3.4 3.3=100 HG3 GLN 47 - QE MET 11 far 0 92 0 - 6.8-31.4 HG2 GLN 47 - QE MET 11 far 0 92 0 - 7.3-30.3 QE MET 46 - QE MET 11 far 0 76 0 - 7.8-21.5 Violated in 0 structures by 0.00 A. Peak 46 from cnoeabs.peaks (2.37, 2.00, 16.64 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 100 100 100 100 2.4-3.4 3.3=100 HB2 GLN 47 - QE MET 11 far 0 89 0 - 5.6-29.1 HG3 GLN 25 - QE MET 11 far 0 68 0 - 6.2-19.2 HB2 PRO 98 - QE MET 11 far 0 63 0 - 6.6-22.7 HG2 GLN 25 - QE MET 11 far 0 96 0 - 6.7-17.8 HG3 MET 59 - QE MET 11 far 0 96 0 - 8.2-18.5 HG2 MET 46 - QE MET 11 far 0 95 0 - 9.0-27.7 HG2 MET 59 - QE MET 11 far 0 99 0 - 9.2-19.1 Violated in 0 structures by 0.00 A. Peak 47 from cnoeabs.peaks (2.00, 2.00, 16.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 11 + QE MET 11 OK 100 100 - 100 Peak 48 from cnoeabs.peaks (4.66, 3.58, 50.40 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.0-2.4 49=93, 51/1.8=75...(13) HA GLN 62 - HD2 PRO 12 far 0 100 0 - 5.7-21.0 HA ARG 55 - HD2 PRO 12 far 0 65 0 - 9.5-23.1 Violated in 0 structures by 0.00 A. Peak 49 from cnoeabs.peaks (3.58, 4.66, 52.83 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HA MET 11 OK 100 100 100 100 2.0-2.4 48=100, 1.8/51=78...(13) HD2 PRO 12 - HA GLN 62 far 0 76 0 - 5.7-21.0 Violated in 0 structures by 0.00 A. Peak 50 from cnoeabs.peaks (4.66, 3.65, 50.40 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HD3 PRO 12 OK 100 100 100 100 2.3-2.3 51=100, 48/1.8=70...(14) HA GLN 62 - HD3 PRO 12 far 0 100 0 - 6.6-22.2 Violated in 0 structures by 0.00 A. Peak 51 from cnoeabs.peaks (3.65, 4.66, 52.83 ppm; 2.83 A): 1 out of 4 assignments used, quality = 0.99: * HD3 PRO 12 + HA MET 11 OK 99 100 100 99 2.3-2.3 50=80, 1.8/48=58...(14) HA LYS 61 - HA GLN 62 far 0 40 0 - 4.4-4.5 HD3 PRO 12 - HA GLN 62 far 0 76 0 - 6.6-22.2 HA LYS 61 - HA MET 11 far 0 63 0 - 8.4-24.8 Violated in 0 structures by 0.00 A. Peak 52 from cnoeabs.peaks (4.33, 3.58, 50.40 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HD2 PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 53 from cnoeabs.peaks (1.76, 3.58, 50.40 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 3 structures by 0.02 A. Peak 54 from cnoeabs.peaks (2.22, 3.58, 50.40 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 55 from cnoeabs.peaks (1.92, 3.58, 50.40 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 52 - HD2 PRO 12 far 0 96 0 - 5.6-32.7 HB2 GLN 62 - HD2 PRO 12 far 0 100 0 - 6.5-22.3 HG2 PRO 52 - HD2 PRO 12 far 0 95 0 - 7.1-34.8 HB3 PRO 98 - HD2 PRO 12 far 0 68 0 - 9.7-29.2 Violated in 0 structures by 0.00 A. Peak 56 from cnoeabs.peaks (1.92, 3.58, 50.40 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 52 - HD2 PRO 12 far 0 93 0 - 5.6-32.7 HB2 GLN 62 - HD2 PRO 12 far 0 100 0 - 6.5-22.3 HG2 PRO 52 - HD2 PRO 12 far 0 92 0 - 7.1-34.8 HB3 PRO 98 - HD2 PRO 12 far 0 63 0 - 9.7-29.2 Violated in 0 structures by 0.00 A. Peak 57 from cnoeabs.peaks (3.58, 3.58, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD2 PRO 12 OK 100 100 - 100 Peak 58 from cnoeabs.peaks (3.65, 3.58, 50.40 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 61 - HD2 PRO 12 far 0 63 0 - 6.7-22.6 Violated in 0 structures by 0.00 A. Peak 60 from cnoeabs.peaks (4.33, 3.65, 50.40 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 61 from cnoeabs.peaks (1.76, 3.65, 50.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from cnoeabs.peaks (2.22, 3.65, 50.40 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 63 from cnoeabs.peaks (1.92, 3.65, 50.40 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 100 0 - 5.1-23.5 HB3 PRO 52 - HD3 PRO 12 far 0 96 0 - 6.8-33.4 HG2 PRO 52 - HD3 PRO 12 far 0 95 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 64 from cnoeabs.peaks (1.92, 3.65, 50.40 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 100 0 - 5.1-23.5 HB3 PRO 52 - HD3 PRO 12 far 0 93 0 - 6.8-33.4 HG2 PRO 52 - HD3 PRO 12 far 0 92 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 65 from cnoeabs.peaks (3.58, 3.65, 50.40 ppm; 2.62 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 66 from cnoeabs.peaks (3.65, 3.65, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD3 PRO 12 OK 100 100 - 100 Peak 68 from cnoeabs.peaks (4.33, 4.33, 63.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HA PRO 12 OK 100 100 - 100 Peak 69 from cnoeabs.peaks (1.76, 4.33, 63.12 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 MET 59 - HA PRO 12 far 0 85 0 - 10.0-24.3 Violated in 0 structures by 0.00 A. Peak 70 from cnoeabs.peaks (2.22, 4.33, 63.12 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 71 from cnoeabs.peaks (1.92, 4.33, 63.12 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 92=100, 8019/4.8=35...(7) HG3 PRO 12 + HA PRO 12 OK 99 100 100 99 3.9-4.0 3.8=96, 1.8/92=75...(5) HB2 GLN 62 - HA PRO 12 far 5 100 5 - 3.5-23.6 HB2 MET 59 - HA PRO 12 far 0 99 0 - 8.7-25.0 HB3 PRO 52 - HA PRO 12 far 0 96 0 - 9.5-30.3 Violated in 0 structures by 0.00 A. Peak 72 from cnoeabs.peaks (1.92, 4.33, 63.12 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 92=100, 8019/4.8=35...(7) * HG3 PRO 12 + HA PRO 12 OK 99 100 100 99 3.9-4.0 3.8=96, 1.8/92=75...(5) HB2 GLN 62 - HA PRO 12 far 5 100 5 - 3.5-23.6 HB2 MET 59 - HA PRO 12 far 0 100 0 - 8.7-25.0 HB3 PRO 52 - HA PRO 12 far 0 93 0 - 9.5-30.3 Violated in 0 structures by 0.00 A. Peak 73 from cnoeabs.peaks (3.58, 4.33, 63.12 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HA PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 74 from cnoeabs.peaks (3.65, 4.33, 63.12 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 HA LYS 61 - HA PRO 12 far 3 63 5 - 5.2-24.2 Violated in 0 structures by 0.00 A. Peak 75 from cnoeabs.peaks (8.35, 4.33, 63.12 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HA PRO 12 OK 100 100 100 100 2.2-3.6 6003=100, 6004/2.3=39...(11) Violated in 8 structures by 0.24 A. Peak 76 from cnoeabs.peaks (4.33, 1.76, 31.89 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 77 from cnoeabs.peaks (1.76, 1.76, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HB2 PRO 12 OK 100 100 - 100 Peak 78 from cnoeabs.peaks (2.22, 1.76, 31.89 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 79 from cnoeabs.peaks (1.92, 1.76, 31.89 ppm; 2.82 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 5 100 5 - 3.7-22.9 HB2 MET 59 - HB2 PRO 12 far 0 99 0 - 7.8-24.1 HB3 PRO 52 - HB2 PRO 12 far 0 96 0 - 9.4-32.0 HB3 PRO 98 - HB2 PRO 12 far 0 68 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 80 from cnoeabs.peaks (1.92, 1.76, 31.89 ppm; 2.82 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 5 100 5 - 3.7-22.9 HB2 MET 59 - HB2 PRO 12 far 0 100 0 - 7.8-24.1 HB3 PRO 52 - HB2 PRO 12 far 0 93 0 - 9.4-32.0 HB3 PRO 98 - HB2 PRO 12 far 0 63 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 81 from cnoeabs.peaks (3.58, 1.76, 31.89 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 20 structures by 0.05 A. Peak 82 from cnoeabs.peaks (3.65, 1.76, 31.89 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 61 - HB2 PRO 12 far 0 63 0 - 5.4-23.0 Violated in 0 structures by 0.00 A. Peak 83 from cnoeabs.peaks (8.35, 1.76, 31.89 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB2 PRO 12 OK 100 100 100 100 3.1-4.6 3.9=100 Violated in 3 structures by 0.04 A. Peak 84 from cnoeabs.peaks (4.33, 2.22, 31.89 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 85 from cnoeabs.peaks (1.76, 2.22, 31.89 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HB3 PRO 12 far 0 85 0 - 9.7-22.1 Violated in 0 structures by 0.00 A. Peak 86 from cnoeabs.peaks (2.22, 2.22, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB3 PRO 12 OK 100 100 - 100 Peak 87 from cnoeabs.peaks (1.92, 2.22, 31.89 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB3 PRO 12 far 0 100 0 - 4.7-21.3 HB2 MET 59 - HB3 PRO 12 far 0 99 0 - 8.5-22.8 HB3 PRO 98 - HB3 PRO 12 far 0 68 0 - 8.6-29.2 HB3 PRO 52 - HB3 PRO 12 far 0 96 0 - 9.4-31.0 Violated in 0 structures by 0.00 A. Peak 88 from cnoeabs.peaks (1.92, 2.22, 31.89 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB3 PRO 12 far 0 100 0 - 4.7-21.3 HB2 MET 59 - HB3 PRO 12 far 0 100 0 - 8.5-22.8 HB3 PRO 98 - HB3 PRO 12 far 0 63 0 - 8.6-29.2 HB3 PRO 52 - HB3 PRO 12 far 0 93 0 - 9.4-31.0 Violated in 0 structures by 0.00 A. Peak 89 from cnoeabs.peaks (3.58, 2.22, 31.89 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 90 from cnoeabs.peaks (3.65, 2.22, 31.89 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 61 - HB3 PRO 12 far 3 63 5 - 4.4-21.6 Violated in 0 structures by 0.00 A. Peak 91 from cnoeabs.peaks (8.35, 2.22, 31.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB3 PRO 12 OK 100 100 100 100 1.9-4.6 3.9=100 Violated in 1 structures by 0.01 A. Peak 92 from cnoeabs.peaks (4.33, 1.92, 27.30 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA3 GLY 77 - HG13 ILE 83 far 0 36 0 - 9.0-11.6 HA TYR 70 - HG13 ILE 83 far 0 72 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 93 from cnoeabs.peaks (1.76, 1.92, 27.30 ppm; 2.86 A): 3 out of 7 assignments used, quality = 1.00: * HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 70 70 100 100 2.6-2.9 3.0=89, 6910/6913=30...(24) HB2 GLU 81 - HG13 ILE 83 far 0 53 0 - 6.5-8.5 HB2 ARG 49 - HG2 PRO 52 far 0 67 0 - 7.9-9.4 HG3 ARG 140 - HG13 ILE 83 far 0 55 0 - 9.7-10.9 HB3 ARG 55 - HG2 PRO 12 far 0 90 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 94 from cnoeabs.peaks (2.22, 1.92, 27.30 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 113 - HG13 ILE 83 far 0 47 0 - 6.4-9.4 HB2 MET 46 - HG2 PRO 52 far 0 57 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 95 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 75 75 - 100 HG13 ILE 83 + HG13 ILE 83 OK 66 66 - 100 Peak 96 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 72 72 - 100 HG13 ILE 83 + HG13 ILE 83 OK 68 68 - 100 Reference assignment not found: HG3 PRO 12 - HG2 PRO 12 Peak 97 from cnoeabs.peaks (3.58, 1.92, 27.30 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 12 - HG2 PRO 52 far 0 84 0 - 7.1-34.8 Violated in 0 structures by 0.00 A. Peak 98 from cnoeabs.peaks (3.65, 1.92, 27.30 ppm; 3.26 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 83 + HG13 ILE 83 OK 53 53 100 100 2.4-2.8 3.8=65, 2539/2.1=50...(24) HA LYS 61 - HG2 PRO 12 far 0 63 0 - 4.9-20.9 HA LYS 61 - HG3 PRO 12 far 0 62 0 - 5.7-21.6 HD3 PRO 12 - HG2 PRO 52 far 0 84 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 99 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.8-5.8 6004/2.3=98, 6005/2.3=98...(11) H ASP 13 + HG3 PRO 12 OK 100 100 100 100 1.8-5.8 6004/2.3=98, 6005/2.3=98...(10) H GLY 78 - HG13 ILE 83 far 0 70 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 100 from cnoeabs.peaks (4.33, 1.92, 27.30 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA3 GLY 77 - HG13 ILE 83 far 0 39 0 - 9.0-11.6 HA TYR 70 - HG13 ILE 83 far 0 77 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 101 from cnoeabs.peaks (1.76, 1.92, 27.30 ppm; 2.86 A): 3 out of 7 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 75 75 100 100 2.6-2.9 3.0=90, 6910/6913=31...(24) HB2 GLU 81 - HG13 ILE 83 far 0 57 0 - 6.5-8.5 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 7.9-9.4 HG3 ARG 140 - HG13 ILE 83 far 0 59 0 - 9.7-10.9 HB3 ARG 55 - HG2 PRO 12 far 0 89 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 102 from cnoeabs.peaks (2.22, 1.92, 27.30 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 113 - HG13 ILE 83 far 0 51 0 - 6.4-9.4 HB2 MET 46 - HG2 PRO 52 far 0 51 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 103 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 71 71 - 100 HG2 PRO 52 + HG2 PRO 52 OK 68 68 - 100 Reference assignment not found: HG2 PRO 12 - HG3 PRO 12 Peak 104 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 73 73 - 100 HG2 PRO 52 + HG2 PRO 52 OK 65 65 - 100 Peak 105 from cnoeabs.peaks (3.58, 1.92, 27.30 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 12 - HG2 PRO 52 far 0 77 0 - 7.1-34.8 Violated in 0 structures by 0.00 A. Peak 106 from cnoeabs.peaks (3.65, 1.92, 27.30 ppm; 3.26 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 83 + HG13 ILE 83 OK 57 57 100 100 2.4-2.8 3.8=65, 2539/2.1=50...(24) HA LYS 61 - HG2 PRO 12 far 0 62 0 - 4.9-20.9 HA LYS 61 - HG3 PRO 12 far 0 63 0 - 5.7-21.6 HD3 PRO 12 - HG2 PRO 52 far 0 77 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 107 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 13 + HG3 PRO 12 OK 100 100 100 100 1.8-5.8 6004/2.3=98, 6005/2.3=98...(10) H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.8-5.8 6004/2.3=98, 6005/2.3=98...(11) H GLY 78 - HG13 ILE 83 far 0 75 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 108 from cnoeabs.peaks (8.35, 4.49, 53.68 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 109 from cnoeabs.peaks (4.49, 4.49, 53.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 13 + HA ASP 13 OK 100 100 - 100 Peak 110 from cnoeabs.peaks (2.52, 4.49, 53.68 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 16 - HA ASP 13 far 0 63 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 111 from cnoeabs.peaks (2.68, 4.49, 53.68 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 16 - HA ASP 13 far 0 96 0 - 5.5-11.6 HB2 PHE 43 - HA ASP 13 far 0 100 0 - 7.9-26.4 Violated in 0 structures by 0.00 A. Peak 112 from cnoeabs.peaks (8.14, 4.49, 53.68 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 14 + HA ASP 13 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 113 from cnoeabs.peaks (8.35, 2.52, 40.83 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.5-3.4 6011=100, 6012/1.8=81...(4) Violated in 0 structures by 0.00 A. Peak 114 from cnoeabs.peaks (4.49, 2.52, 40.83 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 14 - HB2 ASP 13 far 0 71 0 - 4.3-6.2 Violated in 0 structures by 0.00 A. Peak 115 from cnoeabs.peaks (2.52, 2.52, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB2 ASP 13 OK 100 100 - 100 Peak 116 from cnoeabs.peaks (2.68, 2.52, 40.83 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + HB2 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB2 ASP 13 far 0 96 0 - 5.6-13.0 Violated in 0 structures by 0.00 A. Peak 117 from cnoeabs.peaks (8.14, 2.52, 40.83 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: * H HIS 14 + HB2 ASP 13 OK 99 100 100 99 2.4-4.6 4.5=95, 4.6/6011=59...(4) Violated in 6 structures by 0.02 A. Peak 118 from cnoeabs.peaks (8.35, 2.68, 40.83 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.3-3.7 3.8=100 H ASP 13 - HB3 ASP 16 far 0 86 0 - 6.3-10.8 Violated in 0 structures by 0.00 A. Peak 119 from cnoeabs.peaks (4.49, 2.68, 40.83 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HA ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HA TYR 115 + HB3 TYR 115 OK 76 76 100 100 2.3-3.0 2.9=100 HA HIS 14 - HB3 ASP 13 far 0 71 0 - 4.4-6.2 HA ASP 13 - HB3 ASP 16 far 0 86 0 - 5.5-11.6 HA HIS 14 - HB3 ASP 16 far 0 55 0 - 5.5-9.9 HA SER 44 - HB3 TYR 115 far 0 67 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 120 from cnoeabs.peaks (2.52, 2.68, 40.83 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 13 + HB3 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 16 + HB3 ASP 16 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 ASP 13 - HB3 ASP 16 far 0 86 0 - 5.6-13.0 HB2 ASP 16 - HB3 ASP 13 far 0 63 0 - 5.6-12.4 Violated in 0 structures by 0.00 A. Peak 121 from cnoeabs.peaks (2.68, 2.68, 40.83 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 13 + HB3 ASP 13 OK 100 100 - 100 HB3 TYR 115 + HB3 TYR 115 OK 94 94 - 100 HB3 ASP 16 + HB3 ASP 16 OK 79 79 - 100 HB2 ASP 137 + HB2 ASP 137 OK 61 61 - 100 Peak 122 from cnoeabs.peaks (8.14, 2.68, 40.83 ppm; 4.15 A): 3 out of 5 assignments used, quality = 1.00: * H HIS 14 + HB3 ASP 13 OK 96 100 100 96 2.0-4.6 4.5=76, 117/1.8=68...(4) H TYR 115 + HB3 TYR 115 OK 78 78 100 100 2.7-3.8 4.0=100 H SER 138 + HB2 ASP 137 OK 64 64 100 100 3.5-4.1 7778=95, 7779/1.8=94...(16) H HIS 14 - HB3 ASP 16 far 0 86 0 - 5.4-9.6 H THR 107 - HB3 ASP 16 far 0 79 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 124 from cnoeabs.peaks (4.52, 4.52, 55.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 14 + HA HIS 14 OK 100 100 - 100 Peak 125 from cnoeabs.peaks (2.93, 4.52, 55.94 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.4-2.9 125=100, 1.8/126=66...(9) HE2 LYS 61 - HA HIS 14 far 0 99 0 - 4.9-19.8 HE3 LYS 61 - HA HIS 14 far 0 99 0 - 5.9-21.4 Violated in 13 structures by 0.02 A. Peak 126 from cnoeabs.peaks (2.99, 4.52, 55.94 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 2.8-3.0 136=100, 1.8/130=61...(9) Violated in 20 structures by 0.49 A. Peak 127 from cnoeabs.peaks (6.90, 4.52, 55.94 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.97: * HD2 HIS 14 + HA HIS 14 OK 97 100 100 97 3.3-3.4 5501=71, 133/125=68, 139/136=65 HE21 GLN 25 - HA HIS 14 far 0 100 0 - 7.2-17.3 HZ PHE 23 - HA HIS 14 far 0 87 0 - 7.4-21.1 HE21 GLN 111 - HA HIS 14 far 0 95 0 - 9.3-19.3 HE22 GLN 47 - HA HIS 14 far 0 85 0 - 9.5-30.1 HE21 GLN 22 - HA HIS 14 far 0 100 0 - 9.6-22.1 Violated in 19 structures by 0.03 A. Peak 130 from cnoeabs.peaks (4.52, 2.93, 30.32 ppm; 2.65 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.4-2.9 125=100, 136/1.8=68...(9) HA ASP 13 - HB2 HIS 14 far 0 70 0 - 4.1-6.6 Violated in 1 structures by 0.01 A. Peak 131 from cnoeabs.peaks (2.93, 2.93, 30.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB2 HIS 14 OK 100 100 - 100 Peak 132 from cnoeabs.peaks (2.99, 2.93, 30.32 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 14 + HB2 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 27 - HB2 HIS 14 far 0 78 0 - 8.9-23.4 Violated in 0 structures by 0.00 A. Peak 133 from cnoeabs.peaks (6.90, 2.93, 30.32 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HD2 HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.8-3.0 133=100, 139/1.8=74, 127/125=58 HE21 GLN 25 - HB2 HIS 14 far 0 99 0 - 4.9-17.3 HZ PHE 23 - HB2 HIS 14 far 0 86 0 - 7.2-22.7 HE21 GLN 111 - HB2 HIS 14 far 0 94 0 - 9.5-19.1 HE21 GLN 22 - HB2 HIS 14 far 0 100 0 - 9.5-21.9 Violated in 0 structures by 0.00 A. Peak 136 from cnoeabs.peaks (4.52, 2.99, 30.32 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 2.8-3.0 126=100, 125/1.8=61...(9) HA ASP 13 - HB3 HIS 14 far 0 71 0 - 4.4-5.8 Violated in 20 structures by 0.49 A. Peak 137 from cnoeabs.peaks (2.93, 2.99, 30.32 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 61 - HB3 HIS 14 far 0 99 0 - 4.0-20.3 HE3 LYS 61 - HB3 HIS 14 far 0 99 0 - 4.9-22.0 Violated in 0 structures by 0.00 A. Peak 138 from cnoeabs.peaks (2.99, 2.99, 30.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB3 HIS 14 OK 100 100 - 100 Peak 139 from cnoeabs.peaks (6.90, 2.99, 30.32 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.98: * HD2 HIS 14 + HB3 HIS 14 OK 98 100 100 98 3.9-4.0 139=85, 133/1.8=64, 127/136=53 HE21 GLN 25 - HB3 HIS 14 far 0 100 0 - 6.0-17.0 HZ PHE 23 - HB3 HIS 14 far 0 87 0 - 7.2-22.6 HE21 GLN 22 - HB3 HIS 14 far 0 100 0 - 10.0-22.2 Violated in 20 structures by 0.82 A. Peak 141 from cnoeabs.peaks (8.46, 3.75, 45.33 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: H GLY 15 + HA3 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 * H GLY 15 + HA2 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 142 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 * HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Peak 143 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Reference assignment not found: HA3 GLY 15 - HA2 GLY 15 Peak 144 from cnoeabs.peaks (8.10, 3.75, 45.33 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H ASP 16 + HA3 GLY 15 OK 100 100 100 100 2.1-3.6 3.5=100 * H ASP 16 + HA2 GLY 15 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 145 from cnoeabs.peaks (8.46, 3.75, 45.33 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 15 + HA3 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 H GLY 15 + HA2 GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 146 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Reference assignment not found: HA2 GLY 15 - HA3 GLY 15 Peak 147 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Peak 148 from cnoeabs.peaks (8.10, 3.75, 45.33 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 16 + HA3 GLY 15 OK 100 100 100 100 2.1-3.6 3.5=100 H ASP 16 + HA2 GLY 15 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 149 from cnoeabs.peaks (8.10, 4.62, 53.91 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 87 + HA LEU 87 OK 58 58 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 150 from cnoeabs.peaks (4.62, 4.62, 53.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASP 16 + HA ASP 16 OK 100 100 - 100 HA ARG 124 + HA ARG 124 OK 80 80 - 100 HA LEU 87 + HA LEU 87 OK 70 70 - 100 Peak 151 from cnoeabs.peaks (2.55, 4.62, 53.91 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 13 - HA ASP 16 far 0 63 0 - 4.4-12.9 Violated in 0 structures by 0.00 A. Peak 152 from cnoeabs.peaks (2.70, 4.62, 53.91 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 13 - HA ASP 16 far 0 96 0 - 5.0-12.1 HB3 GLU 120 - HA ARG 124 far 0 45 0 - 5.9-8.4 HB3 CYS 121 - HA ARG 124 far 0 74 0 - 7.1-8.7 HB2 ASN 84 - HA LEU 87 far 0 64 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 153 from cnoeabs.peaks (7.84, 4.62, 53.91 ppm; 3.31 A): 1 out of 5 assignments used, quality = 0.80: * H TRP 17 + HA ASP 16 OK 80 100 100 80 2.1-3.6 3.6=80 H ARG 55 - HA ASP 16 far 0 100 0 - 8.4-17.9 H GLY 94 - HA LEU 87 far 0 48 0 - 8.8-10.4 H TYR 119 - HA ARG 124 far 0 67 0 - 9.0-10.2 H LEU 26 - HA ASP 16 far 0 97 0 - 9.1-16.2 Violated in 6 structures by 0.03 A. Peak 154 from cnoeabs.peaks (8.10, 2.55, 40.90 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.2-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 155 from cnoeabs.peaks (4.62, 2.55, 40.90 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from cnoeabs.peaks (2.55, 2.55, 40.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB2 ASP 16 OK 100 100 - 100 Peak 157 from cnoeabs.peaks (2.70, 2.55, 40.90 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + HB2 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB2 ASP 16 far 0 96 0 - 5.6-12.4 Violated in 0 structures by 0.00 A. Peak 159 from cnoeabs.peaks (8.10, 2.70, 40.90 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-3.9 4.0=100 H TYR 115 + HB3 TYR 115 OK 65 65 100 100 2.7-3.8 4.0=100 H ASP 16 - HB3 ASP 13 far 13 86 15 - 3.8-10.7 Violated in 0 structures by 0.00 A. Peak 160 from cnoeabs.peaks (4.62, 2.70, 40.90 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 16 - HB3 ASP 13 far 0 86 0 - 5.0-12.1 HA GLN 111 - HB3 TYR 115 far 0 78 0 - 5.8-8.1 HA HIS 10 - HB3 ASP 13 far 0 79 0 - 6.9-9.8 HA ASN 139 - HB2 ASP 137 far 0 41 0 - 7.5-8.3 HA HIS 10 - HB3 ASP 16 far 0 96 0 - 8.8-17.4 Violated in 0 structures by 0.00 A. Peak 161 from cnoeabs.peaks (2.55, 2.70, 40.90 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 16 + HB3 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 13 + HB3 ASP 13 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 ASP 13 - HB3 ASP 16 far 0 63 0 - 5.6-13.0 HB2 ASP 16 - HB3 ASP 13 far 0 86 0 - 5.6-12.4 Violated in 0 structures by 0.00 A. Peak 162 from cnoeabs.peaks (2.70, 2.70, 40.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 16 + HB3 ASP 16 OK 100 100 - 100 HB3 TYR 115 + HB3 TYR 115 OK 93 93 - 100 HB3 ASP 13 + HB3 ASP 13 OK 79 79 - 100 HB2 ASP 137 + HB2 ASP 137 OK 68 68 - 100 Peak 165 from cnoeabs.peaks (4.81, 4.81, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HA TRP 17 OK 100 100 - 100 Peak 175 from cnoeabs.peaks (4.81, 3.15, 30.04 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HB2 TRP 17 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 176 from cnoeabs.peaks (3.15, 3.15, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HB2 TRP 17 OK 100 100 - 100 Peak 177 from cnoeabs.peaks (3.29, 3.15, 30.04 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB2 TRP 17 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 186 from cnoeabs.peaks (3.15, 3.29, 30.04 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 17 + HB3 TRP 17 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 55 - HB3 TRP 17 far 0 65 0 - 6.0-19.0 Violated in 0 structures by 0.00 A. Peak 187 from cnoeabs.peaks (3.29, 3.29, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB3 TRP 17 OK 100 100 - 100 Peak 194 from cnoeabs.peaks (1.14, 1.14, 21.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 18 + QG2 THR 18 OK 100 100 - 100 QG2 THR 92 + QG2 THR 92 OK 30 30 - 100 Peak 195 from cnoeabs.peaks (4.04, 4.04, 58.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 25 + HA GLN 25 OK 100 100 - 100 Peak 196 from cnoeabs.peaks (2.17, 4.04, 58.58 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 29 - HA GLN 25 far 0 98 0 - 5.0-6.8 Violated in 0 structures by 0.00 A. Peak 197 from cnoeabs.peaks (2.10, 4.04, 58.58 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 26 - HA GLN 25 far 0 76 0 - 5.5-6.4 HB3 GLN 62 - HA GLN 25 far 0 65 0 - 6.5-11.2 HB3 LYS 36 - HA GLN 25 far 0 100 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 198 from cnoeabs.peaks (2.38, 4.04, 58.58 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 25 + HA GLN 25 OK 98 100 100 98 2.2-4.2 3.9=92, 3.5/201=43...(9) HG3 GLN 25 + HA GLN 25 OK 90 92 100 98 2.5-3.8 3.9=92, 3.5/201=43...(11) Violated in 0 structures by 0.00 A. Peak 199 from cnoeabs.peaks (2.40, 4.04, 58.58 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 25 + HA GLN 25 OK 98 100 100 98 2.5-3.8 3.9=90, 3.5/201=43...(11) HG2 GLN 25 + HA GLN 25 OK 91 93 100 98 2.2-4.2 3.9=90, 3.5/201=43...(9) HG2 MET 68 - HA GLN 25 far 0 60 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 200 from cnoeabs.peaks (6.89, 4.04, 58.58 ppm; 4.83 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 25 + HA GLN 25 OK 100 100 100 100 2.1-5.0 6059=92, 1.7/201=91...(12) H LEU 29 + HA GLN 25 OK 88 89 100 99 4.4-5.7 6113/11460=63...(13) HE21 GLN 22 - HA GLN 25 far 5 99 5 - 5.4-10.8 HZ PHE 23 - HA GLN 25 far 0 95 0 - 7.4-12.2 HD2 HIS 14 - HA GLN 25 far 0 100 0 - 9.0-20.8 Violated in 0 structures by 0.00 A. Peak 201 from cnoeabs.peaks (7.50, 4.04, 58.58 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.96: * HE22 GLN 25 + HA GLN 25 OK 96 100 100 96 2.3-4.4 1.7/6059=61, 6066=58...(8) HE22 GLN 62 - HA GLN 25 far 0 68 0 - 6.2-10.8 Violated in 1 structures by 0.00 A. Peak 202 from cnoeabs.peaks (7.83, 4.04, 58.58 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 26 + HA GLN 25 OK 100 100 100 100 3.5-3.6 3.6=100 H TYR 27 + HA GLN 25 OK 91 99 100 92 3.7-3.9 3.1/11460=52...(18) H TRP 17 - HA GLN 25 far 0 97 0 - 8.3-17.8 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (4.04, 2.17, 28.45 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HA LEU 26 + HB2 GLN 25 OK 52 63 90 93 3.7-5.6 3.6/210=19, 2.9/10916=17...(25) HA LYS 24 - HB2 GLN 25 far 0 89 0 - 5.3-6.2 HA VAL 63 - HB2 GLN 25 far 0 89 0 - 5.5-8.0 HA GLU 81 - HB3 LYS 86 far 0 56 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 204 from cnoeabs.peaks (2.17, 2.17, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HB2 GLN 25 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 68 68 - 100 Peak 205 from cnoeabs.peaks (2.10, 2.17, 28.45 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 26 - HB2 GLN 25 far 0 76 0 - 3.9-6.7 HB3 GLN 62 - HB2 GLN 25 far 0 65 0 - 5.4-10.7 HB3 GLU 142 - HB3 LYS 86 far 0 78 0 - 8.8-12.8 HB3 LYS 36 - HB2 GLN 25 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 206 from cnoeabs.peaks (2.38, 2.17, 28.45 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 92 92 100 100 2.2-2.8 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 100 0 - 8.1-15.9 HG3 MET 59 - HB2 GLN 25 far 0 100 0 - 9.2-15.8 HB ILE 91 - HB3 LYS 86 far 0 78 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 207 from cnoeabs.peaks (2.40, 2.17, 28.45 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 93 93 100 100 2.3-3.0 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 87 0 - 8.1-15.9 HG2 MET 68 - HB2 GLN 25 far 0 60 0 - 8.4-13.5 HG3 MET 59 - HB2 GLN 25 far 0 93 0 - 9.2-15.8 HB ILE 91 - HB3 LYS 86 far 0 68 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 210 from cnoeabs.peaks (7.83, 2.17, 28.45 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 26 + HB2 GLN 25 OK 100 100 100 100 2.0-3.7 4.6=100 H TYR 27 + HB2 GLN 25 OK 95 99 100 96 4.3-5.3 202/2.9=37, ~11460=36...(18) H TRP 17 - HB2 GLN 25 far 0 97 0 - 8.0-16.1 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (4.04, 2.10, 28.45 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 PRO 118 + HG2 PRO 118 OK 45 45 100 100 2.3-3.0 2.3=100 HA LEU 26 - HB3 GLN 25 far 3 63 5 - 4.4-5.6 HA LYS 24 - HB3 GLN 25 far 0 89 0 - 5.4-6.6 HA VAL 63 - HB3 GLN 25 far 0 89 0 - 5.9-7.8 HA LYS 123 - HG2 PRO 118 far 0 42 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 212 from cnoeabs.peaks (2.17, 2.10, 28.45 ppm; 2.65 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 118 + HG2 PRO 118 OK 33 33 100 100 1.8-1.8 1.8=100 HB2 MET 46 - HG2 PRO 118 far 2 35 5 - 3.1-5.7 HG LEU 29 - HB3 GLN 25 far 0 98 0 - 5.9-8.1 HB2 MET 113 - HG2 PRO 118 far 0 35 0 - 7.6-10.2 HG2 PRO 129 - HG2 PRO 118 far 0 62 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 213 from cnoeabs.peaks (2.10, 2.10, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 25 + HB3 GLN 25 OK 100 100 - 100 HG2 PRO 118 + HG2 PRO 118 OK 63 63 - 100 Peak 214 from cnoeabs.peaks (2.38, 2.10, 28.45 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 92 92 100 100 2.2-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 far 3 67 5 - 3.4-7.3 HG2 MET 59 - HB3 GLN 25 far 0 100 0 - 8.8-15.0 HB2 GLN 47 - HG2 PRO 118 far 0 35 0 - 9.3-10.9 HG3 MET 59 - HB3 GLN 25 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 215 from cnoeabs.peaks (2.40, 2.10, 28.45 ppm; 3.54 A): 3 out of 10 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 25 + HB3 GLN 25 OK 93 93 100 100 2.2-3.0 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 53 53 100 100 2.3-3.0 2.3=100 QE MET 46 - HG2 PRO 118 poor 19 55 35 - 3.4-6.7 HG2 MET 46 - HG2 PRO 118 far 3 59 5 - 3.4-7.3 HG2 MET 59 - HB3 GLN 25 far 0 87 0 - 8.8-15.0 HG2 GLN 47 - HG2 PRO 118 far 0 42 0 - 9.2-12.2 HG3 GLN 47 - HG2 PRO 118 far 0 42 0 - 9.4-11.3 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.7-13.5 HG3 MET 59 - HB3 GLN 25 far 0 93 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (7.83, 2.10, 28.45 ppm; 4.39 A): 3 out of 5 assignments used, quality = 1.00: * H LEU 26 + HB3 GLN 25 OK 100 100 100 100 2.3-4.0 4.6=85, 8367/9829=65...(22) H TYR 27 + HB3 GLN 25 OK 73 99 80 92 4.4-5.4 210/1.8=35, 202/2.9=34...(14) H TYR 119 + HG2 PRO 118 OK 30 35 100 85 2.0-3.9 7466/1.8=33, 7467/2.3=30...(9) H TRP 17 - HB3 GLN 25 far 0 97 0 - 6.5-16.3 H SER 44 - HG2 PRO 118 far 0 61 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (4.04, 2.38, 33.89 ppm; 4.15 A): 4 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-4.2 3.9=100 HA GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.5-3.8 3.9=100 HA LEU 26 + HG2 GLN 25 OK 38 63 65 94 3.6-6.2 203/2.9=23, 4.8/198=22...(25) HA LEU 26 + HG3 GLN 25 OK 31 41 80 94 3.0-5.8 203/2.9=23, 4.8/198=21...(26) HA VAL 63 - HG2 GLN 25 far 9 89 10 - 4.7-7.4 HA VAL 63 - HG3 GLN 25 far 0 62 0 - 5.3-7.2 HA LYS 24 - HG3 GLN 25 far 0 62 0 - 5.7-7.8 HA LYS 24 - HG2 GLN 25 far 0 89 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 220 from cnoeabs.peaks (2.17, 2.38, 33.89 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.2-2.8 2.9=100 HG LEU 29 - HG3 GLN 25 far 11 73 15 - 4.1-6.8 HG LEU 29 - HG2 GLN 25 far 10 98 10 - 4.5-7.9 HB3 PRO 57 - HG3 GLN 25 far 0 62 0 - 9.6-13.2 HB3 PRO 57 - HG2 GLN 25 far 0 89 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 221 from cnoeabs.peaks (2.10, 2.38, 33.89 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.2-3.0 2.9=100 HB3 GLN 62 - HG2 GLN 25 poor 13 65 20 - 3.0-9.1 HB3 GLN 62 - HG3 GLN 25 poor 9 43 20 - 4.1-10.3 HB2 LEU 26 - HG3 GLN 25 far 3 51 5 - 4.5-7.0 HB2 LEU 26 - HG2 GLN 25 far 0 76 0 - 5.0-7.0 HB3 LYS 61 - HG2 GLN 25 far 0 78 0 - 8.4-12.4 HB3 LYS 61 - HG3 GLN 25 far 0 53 0 - 9.7-14.0 HB VAL 53 - HG3 GLN 25 far 0 77 0 - 9.8-15.7 HB3 LYS 36 - HG3 GLN 25 far 0 76 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 222 from cnoeabs.peaks (2.38, 2.38, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 25 + HG2 GLN 25 OK 100 100 - 100 HG3 GLN 25 + HG3 GLN 25 OK 65 65 - 100 Peak 223 from cnoeabs.peaks (2.40, 2.38, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: HG2 GLN 25 + HG2 GLN 25 OK 93 93 - 100 HG3 GLN 25 + HG3 GLN 25 OK 77 77 - 100 Reference assignment not found: HG3 GLN 25 - HG2 GLN 25 Peak 226 from cnoeabs.peaks (7.83, 2.38, 33.89 ppm; 6.74 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 26 + HG2 GLN 25 OK 100 100 100 100 3.5-4.8 10895/4.9=53, 3.6/198=52...(25) H TYR 27 + HG2 GLN 25 OK 97 99 100 98 4.8-6.6 210/2.9=48, 202/3.9=47...(11) H LEU 26 + HG3 GLN 25 OK 77 77 100 100 1.9-4.7 8367/8360=53...(28) H TYR 27 + HG3 GLN 25 OK 73 74 100 98 4.3-6.5 210/2.9=48, 202/3.9=47...(14) H TRP 17 - HG2 GLN 25 far 10 96 10 - 6.2-18.8 H TRP 17 - HG3 GLN 25 far 0 71 0 - 7.8-18.0 Violated in 0 structures by 0.00 A. Peak 227 from cnoeabs.peaks (4.04, 2.40, 33.89 ppm; 4.23 A): 4 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.5-3.8 3.9=100 HA GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.2-4.2 3.9=100 HA LEU 26 + HG3 GLN 25 OK 48 63 80 95 3.0-5.8 203/2.9=24, 4.8/199=23...(27) HA LEU 26 + HG2 GLN 25 OK 29 44 70 95 3.6-6.2 203/2.9=24, 4.8/199=22...(25) HA VAL 63 - HG2 GLN 25 far 10 65 15 - 4.7-7.4 HA VAL 63 - HG3 GLN 25 far 0 89 0 - 5.3-7.2 HA LYS 24 - HG3 GLN 25 far 0 89 0 - 5.7-7.8 HA LYS 24 - HG2 GLN 25 far 0 65 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 228 from cnoeabs.peaks (2.17, 2.40, 33.89 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.3-3.0 2.9=100 HG LEU 29 - HG3 GLN 25 far 10 98 10 - 4.1-6.8 HG LEU 29 - HG2 GLN 25 far 0 76 0 - 4.5-7.9 HB3 PRO 57 - HG3 GLN 25 far 0 89 0 - 9.6-13.2 HB3 PRO 57 - HG2 GLN 25 far 0 65 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 229 from cnoeabs.peaks (2.10, 2.40, 33.89 ppm; 3.53 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.2-3.0 2.9=100 HB3 GLN 62 - HG2 GLN 25 poor 9 46 20 - 3.0-9.1 HB3 GLN 62 - HG3 GLN 25 far 7 65 10 - 4.1-10.3 HB2 LEU 26 - HG3 GLN 25 far 0 76 0 - 4.5-7.0 HB2 LEU 26 - HG2 GLN 25 far 0 54 0 - 5.0-7.0 HB3 LYS 61 - HG2 GLN 25 far 0 56 0 - 8.4-12.4 HB3 LYS 61 - HG3 GLN 25 far 0 78 0 - 9.7-14.0 HB VAL 53 - HG3 GLN 25 far 0 100 0 - 9.8-15.7 HB3 LYS 36 - HG3 GLN 25 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 230 from cnoeabs.peaks (2.38, 2.40, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: HG3 GLN 25 + HG3 GLN 25 OK 92 92 - 100 HG2 GLN 25 + HG2 GLN 25 OK 81 81 - 100 Reference assignment not found: HG2 GLN 25 - HG3 GLN 25 Peak 231 from cnoeabs.peaks (2.40, 2.40, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 25 + HG3 GLN 25 OK 100 100 - 100 HG2 GLN 25 + HG2 GLN 25 OK 70 70 - 100 Peak 234 from cnoeabs.peaks (7.83, 2.40, 33.89 ppm; 5.35 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 26 + HG3 GLN 25 OK 100 100 100 100 1.9-4.7 3.6/199=44, 8367/8360=43...(28) H TYR 27 + HG3 GLN 25 OK 81 99 85 96 4.3-6.5 210/2.9=40, 202/3.9=38...(14) H LEU 26 + HG2 GLN 25 OK 80 81 100 100 3.5-4.8 6075/2.9=42, 3.6/199=41...(25) H TYR 27 + HG2 GLN 25 OK 55 78 75 94 4.8-6.6 210/2.9=40, 202/3.9=38...(11) H TRP 17 - HG2 GLN 25 far 4 74 5 - 6.2-18.8 H TRP 17 - HG3 GLN 25 far 0 97 0 - 7.8-18.0 Violated in 0 structures by 0.00 A. Peak 235 from cnoeabs.peaks (7.83, 4.07, 57.28 ppm; 4.32 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 26 + HA LEU 26 OK 100 100 100 100 2.7-2.9 2.9=100 H TYR 27 + HA LEU 26 OK 99 99 100 100 3.4-3.5 3.6=100 H ALA 135 + HA LEU 132 OK 47 48 100 100 3.2-3.5 2.9/4586=82, 7728=58...(17) Violated in 0 structures by 0.00 A. Peak 236 from cnoeabs.peaks (4.07, 4.07, 57.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HA LEU 26 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 99 99 - 100 HA LEU 132 + HA LEU 132 OK 76 76 - 100 Peak 237 from cnoeabs.peaks (2.07, 4.07, 57.28 ppm; 3.69 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + HA LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 131 + HA LEU 132 OK 49 67 75 96 3.9-5.0 7661/2.8=56...(13) HG2 PRO 33 + HA LYS 34 OK 37 64 60 97 4.4-4.7 6160/3.0=29, ~6158=28...(21) HB3 GLN 25 - HA LEU 26 far 4 76 5 - 4.4-5.6 HA ARG 35 - HA LYS 34 far 0 90 0 - 4.7-4.8 HG3 PRO 33 - HA LYS 34 far 0 88 0 - 6.0-6.2 HB3 LYS 36 - HA LYS 34 far 0 85 0 - 6.3-7.2 HA ARG 35 - HA LEU 26 far 0 92 0 - 6.7-8.6 HB3 GLN 62 - HA LEU 26 far 0 100 0 - 7.0-12.3 HB3 LYS 36 - HA LEU 26 far 0 87 0 - 7.2-9.0 HB2 PRO 129 - HA LEU 132 far 0 77 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 238 from cnoeabs.peaks (1.64, 4.07, 57.28 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 LYS 34 + HA LYS 34 OK 98 98 100 100 2.8-4.0 1.8/486=82, 4.0=80...(28) HG13 ILE 136 - HA LEU 132 far 0 61 0 - 5.7-6.9 HD2 LYS 24 - HA LEU 26 far 0 99 0 - 7.7-10.0 HB3 LEU 64 - HA LEU 26 far 0 85 0 - 8.0-9.0 HB2 MET 68 - HA LEU 26 far 0 68 0 - 8.3-10.3 HG2 ARG 140 - HA LEU 132 far 0 59 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 239 from cnoeabs.peaks (1.69, 4.07, 57.28 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-3.6 4.3=100 HB3 LEU 95 - HA LEU 26 far 0 93 0 - 7.6-12.0 HB2 LEU 95 - HA LEU 26 far 0 76 0 - 8.0-11.9 HB2 MET 68 - HA LEU 26 far 0 65 0 - 8.3-10.3 HG LEU 97 - HA LEU 26 far 0 100 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 240 from cnoeabs.peaks (1.18, 4.07, 57.28 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-3.7 268=100, 2.1/276=65...(26) HG12 ILE 56 - HA LEU 26 far 0 78 0 - 5.0-8.6 HG13 ILE 56 - HA LEU 26 far 0 81 0 - 6.7-9.3 QD1 LEU 69 - HA LEU 26 far 0 95 0 - 8.2-9.7 QD1 LEU 26 - HA LYS 34 far 0 99 0 - 9.7-12.0 Violated in 6 structures by 0.02 A. Peak 241 from cnoeabs.peaks (1.08, 4.07, 57.28 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.7-3.9 3.8=100 HG2 ARG 35 - HA LEU 26 far 10 100 10 - 4.7-7.7 HG2 ARG 35 - HA LYS 34 far 0 99 0 - 5.2-7.7 QD2 LEU 26 - HA LYS 34 far 0 99 0 - 9.1-11.4 QG2 VAL 53 - HA LEU 26 far 0 81 0 - 9.5-11.7 Violated in 1 structures by 0.00 A. Peak 242 from cnoeabs.peaks (7.82, 4.07, 57.28 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 27 + HA LEU 26 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 26 + HA LEU 26 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 243 from cnoeabs.peaks (7.83, 2.07, 41.95 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.0-3.2 3.9=100 H TYR 27 + HB2 LEU 26 OK 99 99 100 100 3.0-3.6 4.6=100 H ARG 55 - HB2 LEU 26 far 0 95 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 244 from cnoeabs.peaks (4.07, 2.07, 41.95 ppm; 5.11 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HA LYS 24 + HB2 LEU 26 OK 61 97 100 63 4.9-5.9 11347/4.6=33...(5) HA GLN 25 + HB2 LEU 26 OK 58 63 95 97 5.5-6.4 3.6/6081=34, ~10917=21...(24) Violated in 0 structures by 0.00 A. Peak 245 from cnoeabs.peaks (2.07, 2.07, 41.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 26 + HB2 LEU 26 OK 100 100 - 100 Peak 246 from cnoeabs.peaks (1.64, 2.07, 41.95 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 24 - HB2 LEU 26 far 0 99 0 - 7.0-9.4 HB3 LEU 64 - HB2 LEU 26 far 0 85 0 - 7.9-10.3 HB2 PRO 57 - HB2 LEU 26 far 0 93 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 247 from cnoeabs.peaks (1.69, 2.07, 41.95 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 95 - HB2 LEU 26 far 0 93 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 248 from cnoeabs.peaks (1.18, 2.07, 41.95 ppm; 5.31 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.0-3.2 3.2=100 HG12 ILE 56 + HB2 LEU 26 OK 59 78 75 100 2.3-7.0 ~10595=66, ~10597=60...(37) HG13 ILE 56 + HB2 LEU 26 OK 44 81 55 100 3.9-7.0 ~10595=66, ~10597=60...(37) QD1 LEU 69 - HB2 LEU 26 far 0 95 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 249 from cnoeabs.peaks (1.08, 2.07, 41.95 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 ARG 35 - HB2 LEU 26 far 10 100 10 - 5.2-9.6 QG2 VAL 53 - HB2 LEU 26 far 0 81 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 250 from cnoeabs.peaks (7.82, 2.07, 41.95 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 27 + HB2 LEU 26 OK 100 100 100 100 3.0-3.6 4.6=100 H LEU 26 + HB2 LEU 26 OK 99 99 100 100 2.0-3.2 3.9=100 H ARG 55 - HB2 LEU 26 far 0 83 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 251 from cnoeabs.peaks (7.83, 1.64, 41.95 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.1-3.6 3.9=100 H TYR 27 + HB3 LEU 26 OK 98 99 100 98 3.4-4.1 4.6=78, 3.9/6082=38...(14) H LEU 26 - HB3 LEU 64 far 0 53 0 - 8.5-10.0 H ARG 55 - HB3 LEU 26 far 0 95 0 - 9.5-13.3 H THR 110 - HB3 LEU 64 far 0 52 0 - 9.5-10.4 H ARG 55 - HB3 LEU 64 far 0 46 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 252 from cnoeabs.peaks (4.07, 1.64, 41.95 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.4-2.9 3.0=100 HA GLN 25 - HB3 LEU 26 far 0 63 0 - 5.5-6.6 HA LYS 24 - HB3 LEU 26 far 0 97 0 - 5.6-7.0 HA LEU 26 - HB3 LEU 64 far 0 53 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 253 from cnoeabs.peaks (2.07, 1.64, 41.95 ppm; 3.84 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 25 - HB3 LEU 26 far 0 76 0 - 5.6-7.2 HB3 LYS 36 - HB3 LEU 26 far 0 87 0 - 5.9-10.0 HG3 PRO 98 - HB3 LEU 64 far 0 44 0 - 6.1-13.3 HG2 PRO 98 - HB3 LEU 64 far 0 28 0 - 6.2-12.8 HA ARG 35 - HB3 LEU 26 far 0 92 0 - 6.4-9.9 HB3 GLN 62 - HB3 LEU 26 far 0 100 0 - 7.2-14.1 HB3 GLN 62 - HB3 LEU 64 far 0 52 0 - 7.3-9.0 HB2 LEU 26 - HB3 LEU 64 far 0 53 0 - 7.9-10.3 HB3 GLN 25 - HB3 LEU 64 far 0 33 0 - 8.4-11.2 HB VAL 53 - HB3 LEU 26 far 0 71 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 254 from cnoeabs.peaks (1.64, 1.64, 41.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 26 + HB3 LEU 26 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 39 39 - 100 Peak 255 from cnoeabs.peaks (1.69, 1.64, 41.95 ppm; 4.11 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 97 - HB3 LEU 64 far 3 52 5 - 4.3-10.1 HB ILE 58 - HB3 LEU 64 far 0 47 0 - 6.3-7.4 HG LEU 26 - HB3 LEU 64 far 0 53 0 - 6.5-8.4 HB2 LEU 95 - HB3 LEU 64 far 0 33 0 - 6.7-9.8 HB3 LEU 95 - HB3 LEU 64 far 0 45 0 - 6.8-9.1 HB2 MET 68 - HB3 LEU 64 far 0 28 0 - 9.0-9.9 HB3 LEU 95 - HB3 LEU 26 far 0 93 0 - 9.5-12.8 HB ILE 58 - HB3 LEU 26 far 0 96 0 - 9.8-13.8 HB2 MET 68 - HB3 LEU 26 far 0 65 0 - 9.9-11.6 HB2 LEU 95 - HB3 LEU 26 far 0 76 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 256 from cnoeabs.peaks (1.18, 1.64, 41.95 ppm; 3.78 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 HG12 ILE 56 - HB3 LEU 26 far 12 78 15 - 3.7-7.3 HG13 ILE 56 - HB3 LEU 26 far 4 81 5 - 4.3-8.1 QD1 LEU 26 - HB3 LEU 64 far 0 53 0 - 4.9-7.1 QD1 LEU 69 - HB3 LEU 64 far 0 46 0 - 5.0-5.7 HG12 ILE 56 - HB3 LEU 64 far 0 35 0 - 6.2-9.2 QG2 THR 92 - HB3 LEU 64 far 0 31 0 - 6.2-8.3 HB3 LEU 108 - HB3 LEU 64 far 0 51 0 - 6.9-9.2 HG13 ILE 56 - HB3 LEU 64 far 0 36 0 - 7.3-9.8 QD1 LEU 69 - HB3 LEU 26 far 0 95 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 257 from cnoeabs.peaks (1.08, 1.64, 41.95 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 ARG 35 - HB3 LEU 26 far 5 100 5 - 4.4-9.5 QD2 LEU 26 - HB3 LEU 64 far 0 53 0 - 4.8-6.8 QG2 VAL 53 - HB3 LEU 26 far 0 81 0 - 7.4-10.2 QG2 VAL 53 - HB3 LEU 64 far 0 36 0 - 7.9-10.3 HG3 LYS 114 - HB3 LEU 64 far 0 35 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 258 from cnoeabs.peaks (7.82, 1.64, 41.95 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: H LEU 26 + HB3 LEU 26 OK 99 99 100 100 2.1-3.6 3.9=100 * H TYR 27 + HB3 LEU 26 OK 98 100 100 98 3.4-4.1 4.6=78, 3.9/6082=38...(14) H LEU 26 - HB3 LEU 64 far 0 51 0 - 8.5-10.0 H ARG 55 - HB3 LEU 26 far 0 83 0 - 9.5-13.3 H THR 110 - HB3 LEU 64 far 0 52 0 - 9.5-10.4 H ARG 55 - HB3 LEU 64 far 0 37 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 259 from cnoeabs.peaks (7.83, 1.69, 26.81 ppm; 5.39 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 26 + HG LEU 26 OK 100 100 100 100 2.4-4.5 5.3=100 H TYR 27 + HG LEU 26 OK 99 99 100 100 4.2-5.4 3.9/6083=84, 6091/3.0=50...(15) H GLY 94 - HG LEU 97 poor 16 78 20 - 5.9-9.3 H ARG 55 - HG LEU 26 far 0 95 0 - 8.5-12.0 H ALA 135 - HG3 ARG 141 far 0 41 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 260 from cnoeabs.peaks (4.07, 1.69, 26.81 ppm; 5.34 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-3.6 4.3=100 HA GLN 25 + HG LEU 26 OK 28 63 45 99 5.9-7.2 3.6/6083=88, 2.9/2698=27...(15) HA LYS 24 - HG LEU 26 far 0 97 0 - 6.5-8.0 HA GLU 90 - HG LEU 97 far 0 88 0 - 8.1-10.7 HA VAL 53 - HG LEU 26 far 0 98 0 - 9.5-13.4 HA LEU 26 - HG LEU 97 far 0 90 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 261 from cnoeabs.peaks (2.07, 1.69, 26.81 ppm; 4.06 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HG LEU 97 far 4 78 5 - 4.0-7.8 HG2 PRO 98 - HG LEU 97 far 3 53 5 - 2.8-7.4 HB3 GLN 25 - HG LEU 26 far 0 76 0 - 5.0-8.1 HB3 GLU 142 - HG3 ARG 141 far 0 43 0 - 5.4-8.1 HA ARG 35 - HG LEU 26 far 0 92 0 - 7.1-10.2 HB3 GLN 62 - HG LEU 97 far 0 89 0 - 7.2-12.2 HB VAL 53 - HG LEU 26 far 0 71 0 - 7.9-11.3 HB3 LYS 36 - HG LEU 26 far 0 87 0 - 8.0-10.2 HB3 GLN 62 - HG LEU 26 far 0 100 0 - 8.6-12.2 HB3 GLN 25 - HG LEU 97 far 0 62 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 262 from cnoeabs.peaks (1.64, 1.69, 26.81 ppm; 4.11 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HG3 ARG 141 OK 34 34 100 100 1.8-1.8 1.8=100 HG3 ARG 144 - HG3 ARG 141 poor 10 51 20 - 4.6-12.9 HG LEU 108 - HG LEU 97 far 8 51 15 - 4.4-6.5 HG2 ARG 140 - HG3 ARG 141 far 5 51 10 - 4.9-8.9 HB3 LEU 64 - HG LEU 97 far 4 71 5 - 4.3-10.1 HB2 MET 68 - HG LEU 97 far 0 55 0 - 6.0-10.4 HB3 LEU 64 - HG LEU 26 far 0 85 0 - 6.5-8.4 HB2 PRO 57 - HG LEU 97 far 0 80 0 - 6.7-11.1 HD3 LYS 93 - HG LEU 97 far 0 78 0 - 7.0-10.4 HB2 PRO 57 - HG LEU 26 far 0 93 0 - 8.0-10.8 HB2 MET 68 - HG LEU 26 far 0 68 0 - 8.5-11.4 HD2 LYS 24 - HG LEU 26 far 0 99 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 263 from cnoeabs.peaks (1.69, 1.69, 26.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 26 + HG LEU 26 OK 100 100 - 100 HG LEU 97 + HG LEU 97 OK 89 89 - 100 HG3 ARG 141 + HG3 ARG 141 OK 66 66 - 100 Peak 264 from cnoeabs.peaks (1.18, 1.69, 26.81 ppm; 3.39 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 + HG LEU 97 OK 58 58 100 100 2.3-4.2 9130/2.1=53...(38) HG12 ILE 56 + HG LEU 26 OK 38 78 50 98 2.0-7.8 2.1/11464=46, ~10595=35...(30) QD1 LEU 69 - HG LEU 97 poor 16 81 50 39 3.3-6.6 9893=13, 9074/3162=7...(10) HG13 ILE 56 - HG LEU 26 far 12 81 15 - 3.4-8.2 HB3 LEU 108 - HG LEU 97 far 0 87 0 - 6.0-8.8 QD1 LEU 69 - HG LEU 26 far 0 95 0 - 7.6-9.7 QD1 LEU 26 - HG LEU 97 far 0 90 0 - 7.9-14.2 HB2 LEU 72 - HG LEU 97 far 0 81 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 265 from cnoeabs.peaks (1.08, 1.69, 26.81 ppm; 3.01 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 35 - HG LEU 26 far 0 100 0 - 5.5-10.2 QD2 LEU 26 - HG LEU 97 far 0 90 0 - 6.9-12.1 QG2 VAL 53 - HG LEU 26 far 0 81 0 - 7.3-10.5 HG13 ILE 91 - HG LEU 97 far 0 53 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 266 from cnoeabs.peaks (7.82, 1.69, 26.81 ppm; 5.42 A): 3 out of 4 assignments used, quality = 1.00: * H TYR 27 + HG LEU 26 OK 100 100 100 100 4.2-5.4 3.9/6083=85, 6091/3.0=51...(15) H LEU 26 + HG LEU 26 OK 99 99 100 100 2.4-4.5 5.3=100 H GLY 94 + HG LEU 97 OK 21 87 25 96 5.9-9.3 7110/10140=54, ~9034=46...(14) H ARG 55 - HG LEU 26 far 0 83 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 267 from cnoeabs.peaks (7.83, 1.18, 24.43 ppm; 4.91 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.2-4.4 4.8=100 H TYR 27 + QD1 LEU 26 OK 99 99 100 100 4.3-5.2 3.6/268=80, 3.9/6084=70...(16) H ARG 55 - QD1 LEU 26 far 0 95 0 - 6.8-9.4 H GLY 94 - HG2 LYS 76 far 0 48 0 - 7.6-9.1 H SER 44 - QD1 LEU 26 far 0 97 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 268 from cnoeabs.peaks (4.07, 1.18, 24.43 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.2-3.7 240=99, 276/2.1=64...(25) HA GLN 25 - QD1 LEU 26 far 0 63 0 - 4.7-7.1 HA LYS 24 - QD1 LEU 26 far 0 97 0 - 6.2-7.3 HA GLU 90 - HG2 LYS 76 far 0 56 0 - 6.2-8.0 HA VAL 53 - QD1 LEU 26 far 0 98 0 - 7.2-11.1 HA PRO 52 - QD1 LEU 26 far 0 65 0 - 9.3-13.3 HA LYS 34 - QD1 LEU 26 far 0 100 0 - 9.7-12.0 Violated in 6 structures by 0.03 A. Peak 269 from cnoeabs.peaks (2.07, 1.18, 24.43 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.0-3.2 3.2=100 HB3 GLN 25 - QD1 LEU 26 far 4 76 5 - 2.9-7.4 HB VAL 53 - QD1 LEU 26 far 0 71 0 - 5.7-9.7 HA ARG 35 - QD1 LEU 26 far 0 92 0 - 6.3-8.2 HB3 GLN 62 - QD1 LEU 26 far 0 100 0 - 6.5-11.3 HB3 LYS 36 - QD1 LEU 26 far 0 87 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 270 from cnoeabs.peaks (1.64, 1.18, 24.43 ppm; 3.73 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 LEU 87 - HG2 LYS 76 poor 12 41 30 - 4.0-6.9 HB3 LEU 64 - QD1 LEU 26 far 0 85 0 - 4.9-7.1 HB2 PRO 57 - QD1 LEU 26 far 0 93 0 - 5.9-8.5 HD2 LYS 24 - QD1 LEU 26 far 0 99 0 - 6.6-10.1 HB2 MET 68 - QD1 LEU 26 far 0 68 0 - 7.2-8.9 HB2 LYS 114 - QD1 LEU 26 far 0 92 0 - 8.2-10.4 HB2 MET 68 - HG2 LYS 76 far 0 32 0 - 9.1-10.7 HG LEU 108 - QD1 LEU 26 far 0 63 0 - 9.1-11.9 HG2 ARG 124 - HG2 LYS 76 far 0 31 0 - 9.8-12.8 HD3 LYS 93 - HG2 LYS 76 far 0 48 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 271 from cnoeabs.peaks (1.69, 1.18, 24.43 ppm; 3.18 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QD1 LEU 26 far 0 65 0 - 7.2-8.9 HB2 LEU 95 - QD1 LEU 26 far 0 76 0 - 7.2-11.1 HB3 LEU 95 - QD1 LEU 26 far 0 93 0 - 7.2-10.3 HB VAL 71 - HG2 LYS 76 far 0 37 0 - 7.5-9.0 HB2 LYS 85 - HG2 LYS 76 far 0 52 0 - 7.6-9.8 HG LEU 97 - QD1 LEU 26 far 0 100 0 - 7.9-14.2 HB ILE 58 - QD1 LEU 26 far 0 96 0 - 8.3-10.3 HG2 ARG 89 - HG2 LYS 76 far 0 37 0 - 8.4-11.1 HB2 MET 68 - HG2 LYS 76 far 0 31 0 - 9.1-10.7 HB VAL 71 - QD1 LEU 26 far 0 76 0 - 9.3-10.3 HB2 LEU 95 - HG2 LYS 76 far 0 37 0 - 9.6-13.5 HG2 ARG 124 - HG2 LYS 76 far 0 32 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 272 from cnoeabs.peaks (1.18, 1.18, 24.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 26 + QD1 LEU 26 OK 100 100 - 100 HG2 LYS 76 + HG2 LYS 76 OK 48 48 - 100 Peak 273 from cnoeabs.peaks (1.08, 1.18, 24.43 ppm; 2.75 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG13 ILE 91 - HG2 LYS 76 far 0 31 0 - 4.6-7.7 QG2 VAL 53 - QD1 LEU 26 far 0 81 0 - 5.0-8.3 HG2 ARG 35 - QD1 LEU 26 far 0 100 0 - 5.6-8.1 HG3 LYS 114 - QD1 LEU 26 far 0 78 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 274 from cnoeabs.peaks (7.82, 1.18, 24.43 ppm; 4.91 A): 2 out of 5 assignments used, quality = 1.00: * H TYR 27 + QD1 LEU 26 OK 100 100 100 100 4.3-5.2 3.6/268=80, 3.9/6084=70...(16) H LEU 26 + QD1 LEU 26 OK 99 99 100 100 2.2-4.4 4.8=100 H ARG 55 - QD1 LEU 26 far 0 83 0 - 6.8-9.4 H GLY 94 - HG2 LYS 76 far 0 55 0 - 7.6-9.1 H SER 44 - QD1 LEU 26 far 0 100 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 275 from cnoeabs.peaks (7.83, 1.08, 26.57 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.2-4.4 6083/2.1=82, 6084/2.1=76...(22) H TYR 27 + QD2 LEU 26 OK 93 99 95 98 4.2-5.1 3.6/276=59, 6085=41...(20) H TYR 27 - HG2 ARG 35 far 0 97 0 - 5.2-8.3 H LEU 26 - HG2 ARG 35 far 0 99 0 - 6.7-9.8 H ARG 55 - QD2 LEU 26 far 0 95 0 - 7.3-10.2 H SER 44 - QD2 LEU 26 far 0 97 0 - 8.2-11.1 H TRP 17 - QD2 LEU 26 far 0 97 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 276 from cnoeabs.peaks (4.07, 1.08, 26.57 ppm; 3.72 A): 1 out of 12 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.7-3.9 3.8=90, 268/2.1=72...(26) HA GLN 25 - QD2 LEU 26 poor 13 63 20 - 4.5-7.1 HA LEU 26 - HG2 ARG 35 far 0 99 0 - 4.7-7.7 HA LYS 34 - HG2 ARG 35 far 0 99 0 - 5.2-7.7 HD2 PRO 33 - HG2 ARG 35 far 0 82 0 - 5.8-8.5 HD3 PRO 33 - HG2 ARG 35 far 0 73 0 - 6.1-9.1 HA LYS 24 - QD2 LEU 26 far 0 97 0 - 6.1-7.0 HA GLN 25 - HG2 ARG 35 far 0 60 0 - 7.7-10.5 HA LYS 24 - HG2 ARG 35 far 0 94 0 - 8.0-11.3 HA VAL 53 - QD2 LEU 26 far 0 98 0 - 8.9-11.0 HA LYS 34 - QD2 LEU 26 far 0 100 0 - 9.1-11.4 HD2 PRO 33 - QD2 LEU 26 far 0 85 0 - 10.0-12.7 Violated in 2 structures by 0.01 A. Peak 277 from cnoeabs.peaks (2.07, 1.08, 26.57 ppm; 3.90 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HA ARG 35 + HG2 ARG 35 OK 89 89 100 100 2.1-4.2 3.9=100 HB3 GLN 25 + QD2 LEU 26 OK 38 76 60 83 4.0-7.3 4.6/6085=23...(18) HB3 LYS 36 - HG2 ARG 35 poor 17 84 20 - 3.1-7.0 HB2 LEU 26 - HG2 ARG 35 far 0 99 0 - 5.2-9.6 HA ARG 35 - QD2 LEU 26 far 0 92 0 - 5.3-7.6 HB3 LYS 36 - QD2 LEU 26 far 0 87 0 - 6.5-8.6 HB3 GLN 62 - QD2 LEU 26 far 0 100 0 - 6.6-11.5 HG2 PRO 33 - HG2 ARG 35 far 0 63 0 - 6.7-9.6 HB VAL 53 - QD2 LEU 26 far 0 71 0 - 6.8-9.2 HG3 PRO 33 - HG2 ARG 35 far 0 87 0 - 7.5-10.6 HG3 PRO 98 - QD2 LEU 26 far 0 92 0 - 8.8-14.1 HB3 GLN 25 - HG2 ARG 35 far 0 73 0 - 9.0-12.2 HG2 PRO 98 - QD2 LEU 26 far 0 65 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 278 from cnoeabs.peaks (1.64, 1.08, 26.57 ppm; 3.33 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 26 - HG2 ARG 35 far 0 99 0 - 4.4-9.5 HB3 LEU 64 - QD2 LEU 26 far 0 85 0 - 4.8-6.8 HB2 PRO 57 - QD2 LEU 26 far 0 93 0 - 6.2-8.6 HG3 LYS 34 - HG2 ARG 35 far 0 97 0 - 6.2-8.6 HB2 MET 68 - QD2 LEU 26 far 0 68 0 - 6.6-9.2 HD2 LYS 24 - QD2 LEU 26 far 0 99 0 - 7.9-10.1 HB2 MET 68 - HG2 ARG 35 far 0 65 0 - 8.1-11.8 HD2 LYS 24 - HG2 ARG 35 far 0 97 0 - 8.9-15.0 HB2 LYS 114 - QD2 LEU 26 far 0 92 0 - 9.4-11.0 HG LEU 108 - QD2 LEU 26 far 0 63 0 - 9.5-11.3 HG3 LYS 34 - QD2 LEU 26 far 0 99 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 279 from cnoeabs.peaks (1.69, 1.08, 26.57 ppm; 2.89 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 26 - HG2 ARG 35 far 0 99 0 - 5.5-10.2 HB3 LEU 95 - QD2 LEU 26 far 0 93 0 - 5.8-10.7 HB2 LEU 95 - QD2 LEU 26 far 0 76 0 - 6.0-10.3 HB2 MET 68 - QD2 LEU 26 far 0 65 0 - 6.6-9.2 HG LEU 97 - QD2 LEU 26 far 0 100 0 - 6.9-12.1 HB VAL 71 - HG2 ARG 35 far 0 73 0 - 7.9-11.6 HB2 MET 68 - HG2 ARG 35 far 0 63 0 - 8.1-11.8 HB VAL 71 - QD2 LEU 26 far 0 76 0 - 8.1-10.9 HB ILE 58 - QD2 LEU 26 far 0 96 0 - 8.6-10.9 HB2 LEU 95 - HG2 ARG 35 far 0 73 0 - 8.8-14.6 HB3 LEU 95 - HG2 ARG 35 far 0 91 0 - 8.9-15.3 Violated in 0 structures by 0.00 A. Peak 280 from cnoeabs.peaks (1.18, 1.08, 26.57 ppm; 2.65 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG12 ILE 56 - QD2 LEU 26 far 8 78 10 - 2.7-5.7 HG13 ILE 56 - QD2 LEU 26 far 0 81 0 - 3.7-6.3 QD1 LEU 26 - HG2 ARG 35 far 0 99 0 - 5.6-8.1 QD1 LEU 69 - QD2 LEU 26 far 0 95 0 - 5.9-7.4 QG2 THR 92 - QD2 LEU 26 far 0 71 0 - 8.6-11.0 HB3 LEU 108 - QD2 LEU 26 far 0 99 0 - 9.3-12.0 QD1 LEU 69 - HG2 ARG 35 far 0 92 0 - 9.5-12.6 HG12 ILE 56 - HG2 ARG 35 far 0 75 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 281 from cnoeabs.peaks (1.08, 1.08, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 26 + QD2 LEU 26 OK 100 100 - 100 HG2 ARG 35 + HG2 ARG 35 OK 98 98 - 100 Peak 282 from cnoeabs.peaks (7.82, 1.08, 26.57 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: H LEU 26 + QD2 LEU 26 OK 99 99 100 100 2.2-4.4 6083/2.1=81, 6084/2.1=75...(22) * H TYR 27 + QD2 LEU 26 OK 94 100 95 98 4.2-5.1 3.6/276=59, 6085=40...(20) H TYR 27 - HG2 ARG 35 far 0 99 0 - 5.2-8.3 H LEU 26 - HG2 ARG 35 far 0 97 0 - 6.7-9.8 H ARG 55 - QD2 LEU 26 far 0 83 0 - 7.3-10.2 H SER 44 - QD2 LEU 26 far 0 100 0 - 8.2-11.1 H TRP 17 - QD2 LEU 26 far 0 87 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 283 from cnoeabs.peaks (7.82, 3.79, 62.02 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 27 + HA TYR 27 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 26 - HA TYR 27 far 0 99 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 284 from cnoeabs.peaks (3.79, 3.79, 62.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + HA TYR 27 OK 100 100 - 100 Peak 285 from cnoeabs.peaks (3.06, 3.79, 62.02 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 27 + HA TYR 27 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 67 - HA TYR 27 far 0 87 0 - 6.3-7.3 HB3 ASP 30 - HA TYR 27 far 0 99 0 - 7.1-9.0 HB3 ASP 65 - HA TYR 27 far 0 87 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 286 from cnoeabs.peaks (2.97, 3.79, 62.02 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 67 - HA TYR 27 far 0 89 0 - 6.2-8.0 HB2 ASP 30 - HA TYR 27 far 0 98 0 - 7.5-9.5 HB3 HIS 14 - HA TYR 27 far 0 81 0 - 8.9-23.7 Violated in 0 structures by 0.00 A. Peak 287 from cnoeabs.peaks (7.20, 3.79, 62.02 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * QD TYR 27 + HA TYR 27 OK 100 100 100 100 1.9-3.2 3.7=100 H LYS 36 + HA TYR 27 OK 35 92 40 94 3.8-5.8 6203/10970=45...(13) H GLU 37 - HA TYR 27 far 0 96 0 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 289 from cnoeabs.peaks (7.70, 3.79, 62.02 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HA TYR 27 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 290 from cnoeabs.peaks (7.82, 3.06, 38.91 ppm; 4.73 A): 2 out of 7 assignments used, quality = 1.00: * H TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.2-3.5 3.9=100 H LEU 26 + HB2 TYR 27 OK 74 99 80 94 4.4-6.2 3.9/6096=57, 297/1.8=31...(15) H LEU 26 - HB3 ASP 65 far 0 63 0 - 6.6-9.7 H TYR 27 - HB3 ASP 65 far 0 65 0 - 7.2-10.2 H TYR 27 - HB2 PHE 67 far 0 31 0 - 7.4-8.7 H GLY 94 - HB3 ASP 65 far 0 62 0 - 7.5-10.3 H LEU 26 - HB2 PHE 67 far 0 30 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 291 from cnoeabs.peaks (3.79, 3.06, 38.91 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 27 + HB2 PHE 67 OK 24 31 100 78 6.3-7.3 8046/8115=60...(8) HA TYR 27 - HB3 ASP 65 far 0 65 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 292 from cnoeabs.peaks (3.06, 3.06, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 TYR 27 + HB2 TYR 27 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 50 50 - 100 HB2 PHE 67 + HB2 PHE 67 OK 23 23 - 100 Peak 293 from cnoeabs.peaks (2.97, 3.06, 38.91 ppm; 3.47 A): 2 out of 13 assignments used, quality = 1.00: * HB3 TYR 27 + HB2 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB2 PHE 67 OK 24 24 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HB3 ASP 65 far 0 52 0 - 4.4-5.7 HB2 ASP 30 - HB2 PHE 67 far 0 29 0 - 5.2-8.1 HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 6.8-10.0 HB3 HIS 14 - HB2 TYR 27 far 0 81 0 - 7.3-23.1 HA VAL 71 - HB2 PHE 67 far 0 31 0 - 7.8-8.6 HB3 PHE 67 - HB2 TYR 27 far 0 89 0 - 8.4-10.2 HB3 TYR 27 - HB2 PHE 67 far 0 31 0 - 8.8-10.0 HB2 TYR 115 - HB2 PHE 67 far 0 23 0 - 9.3-10.9 HA VAL 71 - HB3 ASP 65 far 0 65 0 - 9.5-10.0 HB3 TYR 27 - HB3 ASP 65 far 0 65 0 - 9.6-12.9 HB2 ASP 30 - HB2 TYR 27 far 0 98 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 294 from cnoeabs.peaks (7.20, 3.06, 38.91 ppm; 5.28 A): 2 out of 8 assignments used, quality = 1.00: * QD TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 + HB2 TYR 27 OK 22 92 25 94 5.3-8.3 ~11208=58, 10776/4.5=45...(8) H LYS 36 - HB2 PHE 67 poor 6 25 25 - 5.7-8.0 H GLU 37 - HB2 PHE 67 far 0 27 0 - 6.5-9.5 QD TYR 27 - HB2 PHE 67 far 0 31 0 - 6.7-8.6 H GLU 37 - HB2 TYR 27 far 0 96 0 - 7.0-10.4 QD TYR 27 - HB3 ASP 65 far 0 65 0 - 9.2-12.1 HE3 TRP 88 - HB3 ASP 65 far 0 65 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 296 from cnoeabs.peaks (7.70, 3.06, 38.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 28 + HB2 TYR 27 OK 100 100 100 100 3.0-4.3 4.7=100 H GLU 28 - HB3 ASP 65 far 0 65 0 - 6.9-10.4 H GLU 28 - HB2 PHE 67 far 0 31 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (7.82, 2.97, 38.91 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * H TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.2-3.6 3.9=100 H LEU 26 + HB3 TYR 27 OK 57 99 65 88 4.4-6.2 290/1.8=31, 6097=22...(17) H THR 110 - HB2 PHE 106 far 0 66 0 - 6.1-7.2 H TYR 27 - HB3 PHE 67 far 0 33 0 - 7.2-9.3 H LEU 26 - HB3 PHE 67 far 0 32 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 298 from cnoeabs.peaks (3.79, 2.97, 38.91 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.5-3.0 3.0=100 HA TYR 27 - HB3 PHE 67 far 0 33 0 - 6.2-8.0 HA THR 110 - HB2 PHE 106 far 0 42 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 299 from cnoeabs.peaks (3.06, 2.97, 38.91 ppm; 3.20 A): 2 out of 12 assignments used, quality = 1.00: * HB2 TYR 27 + HB3 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 + HB3 PHE 67 OK 25 25 100 100 1.8-1.8 1.8=100 HB3 ASP 30 - HB3 PHE 67 far 0 31 0 - 4.2-7.0 HB3 ASP 65 - HB3 PHE 67 far 0 25 0 - 4.4-5.7 HB3 TRP 88 - HB2 PHE 106 far 0 64 0 - 6.8-8.6 HE2 LYS 34 - HB3 PHE 67 far 0 32 0 - 8.2-12.7 HB2 TYR 27 - HB3 PHE 67 far 0 33 0 - 8.4-10.2 HB2 PHE 67 - HB3 TYR 27 far 0 87 0 - 8.8-10.0 HE3 LYS 34 - HB3 PHE 67 far 0 33 0 - 8.9-12.0 HB3 ASP 30 - HB3 TYR 27 far 0 99 0 - 9.1-11.1 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 9.3-12.8 HB3 ASP 65 - HB3 TYR 27 far 0 87 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 300 from cnoeabs.peaks (2.97, 2.97, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HB3 TYR 27 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 53 53 - 100 HB3 PHE 67 + HB3 PHE 67 OK 25 25 - 100 Peak 301 from cnoeabs.peaks (7.20, 2.97, 38.91 ppm; 4.95 A): 1 out of 7 assignments used, quality = 1.00: * QD TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 - HB3 TYR 27 far 5 92 5 - 4.9-8.3 H LYS 36 - HB3 PHE 67 far 0 27 0 - 6.6-8.0 H GLU 37 - HB3 TYR 27 far 0 96 0 - 7.1-10.1 QD TYR 27 - HB3 PHE 67 far 0 33 0 - 7.6-9.5 H GLU 37 - HB3 PHE 67 far 0 29 0 - 7.8-9.4 HE3 TRP 88 - HB2 PHE 106 far 0 66 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 303 from cnoeabs.peaks (7.70, 2.97, 38.91 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 28 + HB3 TYR 27 OK 98 100 100 98 3.0-4.0 6104/1.8=64, 4.7=61...(11) H PHE 106 + HB2 PHE 106 OK 67 67 100 100 2.2-2.5 4.0=93, 3438/1.8=87...(13) H GLU 28 - HB3 PHE 67 far 0 33 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 304 from cnoeabs.peaks (7.70, 4.55, 55.40 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HA GLU 28 OK 100 100 100 100 2.9-2.9 3.0=100 H PHE 106 - HA MET 59 far 0 53 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 305 from cnoeabs.peaks (4.55, 4.55, 55.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 HA MET 59 + HA MET 59 OK 46 46 - 100 Peak 306 from cnoeabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.7 326=100, 1.8/309=70...(15) HB3 PRO 12 - HA MET 59 far 0 53 0 - 8.3-22.3 Violated in 0 structures by 0.00 A. Peak 307 from cnoeabs.peaks (1.86, 4.55, 55.40 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 0 90 0 - 6.7-10.9 Violated in 0 structures by 0.00 A. Peak 308 from cnoeabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.7 326=100, 1.8/309=70...(15) HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PRO 12 - HA MET 59 far 0 52 0 - 8.3-22.3 Violated in 0 structures by 0.00 A. Peak 309 from cnoeabs.peaks (2.45, 4.55, 55.40 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.4-3.8 333=95, 1.8/326=76...(12) HB2 ASP 65 - HA GLU 28 far 0 87 0 - 8.0-10.0 HG2 MET 68 - HA GLU 28 far 0 73 0 - 8.1-10.9 HB3 PRO 33 - HA GLU 28 far 0 83 0 - 9.9-12.3 Violated in 12 structures by 0.07 A. Peak 311 from cnoeabs.peaks (7.70, 2.22, 29.57 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.4-3.8 4.0=84, 6110/1.8=78...(17) Violated in 0 structures by 0.00 A. Peak 312 from cnoeabs.peaks (4.55, 2.22, 29.57 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from cnoeabs.peaks (2.22, 2.22, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 314 from cnoeabs.peaks (1.86, 2.22, 29.57 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 36 - HB2 GLU 28 far 0 90 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 315 from cnoeabs.peaks (2.22, 2.22, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Reference assignment not found: HG2 GLU 28 - HB2 GLU 28 Peak 316 from cnoeabs.peaks (2.45, 2.22, 29.57 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB2 GLU 28 far 0 87 0 - 7.4-11.2 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 318 from cnoeabs.peaks (7.70, 1.86, 29.57 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.4-3.8 6110=100, 311/1.8=74...(18) Violated in 0 structures by 0.00 A. Peak 319 from cnoeabs.peaks (4.55, 1.86, 29.57 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 320 from cnoeabs.peaks (2.22, 1.86, 29.57 ppm; 2.82 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 + HB3 GLU 28 OK 99 100 100 99 2.3-3.0 3.0=86, 326/3.0=38...(11) Violated in 0 structures by 0.00 A. Peak 321 from cnoeabs.peaks (1.86, 1.86, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 322 from cnoeabs.peaks (2.22, 1.86, 29.57 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 323 from cnoeabs.peaks (2.45, 1.86, 29.57 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB3 GLU 28 far 0 87 0 - 8.1-11.7 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 324 from cnoeabs.peaks (6.91, 1.86, 29.57 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 29 + HB3 GLU 28 OK 100 100 100 100 4.2-4.7 4.3=100 HE21 GLN 25 + HB3 GLU 28 OK 22 89 40 61 3.3-8.3 5.5/10860=45...(3) HE21 GLN 22 - HB3 GLU 28 far 0 97 0 - 6.9-12.5 QD PHE 23 - HB3 GLU 28 far 0 63 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 325 from cnoeabs.peaks (7.70, 2.22, 36.00 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.4-3.9 6112/1.8=77, 3.0/326=69...(14) Violated in 1 structures by 0.00 A. Peak 326 from cnoeabs.peaks (4.55, 2.22, 36.00 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 28 + HG2 GLU 28 OK 99 100 100 99 2.2-3.7 309/1.8=65, 3.8=62...(15) Violated in 6 structures by 0.09 A. Peak 327 from cnoeabs.peaks (2.22, 2.22, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 70 70 - 100 Reference assignment not found: HB2 GLU 28 - HG2 GLU 28 Peak 328 from cnoeabs.peaks (1.86, 2.22, 36.00 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 36 - HG2 GLU 37 poor 18 70 25 - 4.0-6.7 HB2 LYS 36 - HG2 GLU 28 far 0 90 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 329 from cnoeabs.peaks (2.22, 2.22, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 75 75 - 100 Peak 330 from cnoeabs.peaks (2.45, 2.22, 36.00 ppm; 2.63 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 33 - HG2 GLU 37 far 3 63 5 - 3.5-6.6 HB2 ASP 65 - HG2 GLU 28 far 0 87 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 332 from cnoeabs.peaks (7.70, 2.45, 36.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.9-3.8 6112=100, 325/1.8=73...(18) Violated in 0 structures by 0.00 A. Peak 333 from cnoeabs.peaks (4.55, 2.45, 36.00 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.4-3.8 309=100, 326/1.8=79...(12) Violated in 5 structures by 0.04 A. Peak 334 from cnoeabs.peaks (2.22, 2.45, 36.00 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 * HB2 GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.2-3.0 3.0=92, 3.0/309=37...(14) Violated in 0 structures by 0.00 A. Peak 335 from cnoeabs.peaks (1.86, 2.45, 36.00 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 0 90 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 336 from cnoeabs.peaks (2.22, 2.45, 36.00 ppm; 2.56 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 + HG3 GLU 28 OK 92 100 100 92 2.2-3.0 3.0=65, 3.0/309=28...(12) Violated in 0 structures by 0.00 A. Peak 337 from cnoeabs.peaks (2.45, 2.45, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 Peak 339 from cnoeabs.peaks (6.91, 3.94, 58.31 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + HA LEU 29 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 25 - HA LEU 29 poor 14 89 35 46 2.8-7.2 10936/344=18...(5) QD PHE 23 - HA LEU 29 far 0 63 0 - 8.4-10.9 HE21 GLN 22 - HA LEU 29 far 0 97 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 340 from cnoeabs.peaks (3.94, 3.94, 58.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 341 from cnoeabs.peaks (1.52, 3.94, 58.31 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 342 from cnoeabs.peaks (1.49, 3.94, 58.31 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 343 from cnoeabs.peaks (2.16, 3.94, 58.31 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 100 100 3.2-3.7 2.1/372=88, 3.7=87...(18) HB2 GLN 25 - HA LEU 29 far 0 98 0 - 5.2-7.6 Violated in 2 structures by 0.02 A. Peak 344 from cnoeabs.peaks (0.91, 3.94, 58.31 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.8-3.6 372=100, 352/2.9=43...(18) QG1 VAL 63 - HA LEU 29 far 0 99 0 - 5.2-8.0 QG2 VAL 63 - HA LEU 29 far 0 96 0 - 5.9-7.4 HB2 LEU 64 - HA LEU 29 far 0 100 0 - 9.0-11.5 QG2 ILE 91 - HA LEU 29 far 0 96 0 - 9.5-13.0 Violated in 2 structures by 0.08 A. Peak 345 from cnoeabs.peaks (0.96, 3.94, 58.31 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HA LEU 29 OK 100 100 100 100 3.6-4.1 380=100, 2.1/372=96...(18) HG3 ARG 35 - HA LEU 29 far 5 100 5 - 4.6-8.9 HB2 LEU 39 - HA LEU 29 far 0 85 0 - 9.2-11.2 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 9.3-12.2 Violated in 3 structures by 0.02 A. Peak 346 from cnoeabs.peaks (7.31, 3.94, 58.31 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HA LEU 29 OK 100 100 100 100 3.5-3.6 3.6=100 H PHE 67 - HA LEU 29 far 0 89 0 - 6.4-9.1 H ARG 35 - HA LEU 29 far 0 100 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 347 from cnoeabs.peaks (6.91, 1.52, 42.06 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.5-3.6 4.0=100 HE21 GLN 25 - HB2 LEU 29 far 9 89 10 - 4.2-9.5 QD PHE 23 - HB2 LEU 29 far 0 63 0 - 7.2-11.8 HE21 GLN 22 - HB2 LEU 29 far 0 97 0 - 9.4-18.0 Violated in 0 structures by 0.00 A. Peak 348 from cnoeabs.peaks (3.94, 1.52, 42.06 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 far 0 92 0 - 8.2-13.2 Violated in 0 structures by 0.00 A. Peak 349 from cnoeabs.peaks (1.52, 1.52, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 350 from cnoeabs.peaks (1.49, 1.52, 42.06 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB2 LEU 29 far 0 96 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 351 from cnoeabs.peaks (2.16, 1.52, 42.06 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 25 - HB2 LEU 29 far 10 98 10 - 4.3-9.0 Violated in 0 structures by 0.00 A. Peak 352 from cnoeabs.peaks (0.91, 1.52, 42.06 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 VAL 63 - HB2 LEU 29 far 5 96 5 - 4.2-7.7 QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 5.1-8.7 QG2 ILE 91 - HB2 LEU 29 far 0 96 0 - 8.3-11.7 HB2 LEU 64 - HB2 LEU 29 far 0 100 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 353 from cnoeabs.peaks (0.96, 1.52, 42.06 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.0-2.5 3.1=100 HG3 ARG 35 + HB2 LEU 29 OK 26 100 35 73 3.6-7.5 361/1.8=23, 6135/6131=14...(16) QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 7.5-10.3 HB2 LEU 39 - HB2 LEU 29 far 0 85 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 354 from cnoeabs.peaks (7.31, 1.52, 42.06 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB2 LEU 29 OK 100 100 100 100 2.1-3.8 4.2=100 H PHE 67 + HB2 LEU 29 OK 61 89 80 86 4.3-7.0 11232/3.2=38...(9) H ARG 35 - HB2 LEU 29 far 0 100 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 355 from cnoeabs.peaks (6.91, 1.49, 42.06 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-3.6 6123=100, 6122/1.8=84...(19) HE21 GLN 25 - HB3 LEU 29 far 9 89 10 - 3.6-9.4 QD PHE 23 - HB3 LEU 29 far 0 63 0 - 8.1-11.1 HE21 GLN 22 - HB3 LEU 29 far 0 97 0 - 8.8-17.6 Violated in 0 structures by 0.00 A. Peak 356 from cnoeabs.peaks (3.94, 1.49, 42.06 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 0 92 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 357 from cnoeabs.peaks (1.52, 1.49, 42.06 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB3 LEU 29 far 0 71 0 - 8.6-15.0 Violated in 0 structures by 0.00 A. Peak 358 from cnoeabs.peaks (1.49, 1.49, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 359 from cnoeabs.peaks (2.16, 1.49, 42.06 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 25 - HB3 LEU 29 far 0 98 0 - 5.4-9.1 Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (0.91, 1.49, 42.06 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 VAL 63 - HB3 LEU 29 far 0 96 0 - 4.6-7.8 QG1 VAL 63 - HB3 LEU 29 far 0 99 0 - 5.3-8.9 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 8.6-11.6 QG2 ILE 91 - HB3 LEU 29 far 0 96 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (0.96, 1.49, 42.06 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 35 + HB3 LEU 29 OK 44 100 65 67 1.9-8.2 353/1.8=15, 6135/6132=14...(15) HB2 LEU 39 - HB3 LEU 29 far 0 85 0 - 7.0-10.7 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (7.31, 1.49, 42.06 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB3 LEU 29 OK 100 100 100 100 2.1-4.0 4.2=100 H PHE 67 + HB3 LEU 29 OK 48 89 65 84 4.7-7.4 8407/3.1=35...(8) H ARG 35 - HB3 LEU 29 far 0 100 0 - 5.9-11.2 Violated in 0 structures by 0.00 A. Peak 363 from cnoeabs.peaks (6.91, 2.16, 26.52 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-3.4 6124=100, 6125/2.1=66...(21) HE21 GLN 25 - HG LEU 29 far 4 89 5 - 4.2-8.5 QD PHE 23 - HG LEU 29 far 0 63 0 - 6.6-9.8 HE21 GLN 22 - HG LEU 29 far 0 97 0 - 6.6-16.2 HD2 HIS 14 - HG LEU 29 far 0 95 0 - 9.5-23.3 Violated in 0 structures by 0.00 A. Peak 364 from cnoeabs.peaks (3.94, 2.16, 26.52 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.2-3.7 3.7=100 HA3 GLY 94 - HG LEU 29 far 0 92 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 365 from cnoeabs.peaks (1.52, 2.16, 26.52 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 57 - HG LEU 29 far 0 99 0 - 9.4-13.0 HG2 LYS 34 - HG LEU 29 far 0 71 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 366 from cnoeabs.peaks (1.49, 2.16, 26.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 34 - HG LEU 29 far 0 96 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 367 from cnoeabs.peaks (2.16, 2.16, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 368 from cnoeabs.peaks (0.91, 2.16, 26.52 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 - HG LEU 29 far 0 96 0 - 4.6-6.8 QG1 VAL 63 - HG LEU 29 far 0 99 0 - 4.9-7.7 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 9.2-10.8 QG1 VAL 53 - HG LEU 29 far 0 98 0 - 9.3-12.3 QG2 ILE 91 - HG LEU 29 far 0 96 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 369 from cnoeabs.peaks (0.96, 2.16, 26.52 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 35 + HG LEU 29 OK 28 100 40 70 2.9-6.4 361/3.0=18, ~616=14...(13) HB2 LEU 39 - HG LEU 29 far 0 85 0 - 6.0-9.4 QD1 LEU 116 - HG LEU 29 far 0 63 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 371 from cnoeabs.peaks (6.91, 0.91, 23.00 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.7-3.2 6125=72, 3.0/372=60...(23) HE21 GLN 25 + QD2 LEU 29 OK 30 89 40 85 2.0-5.7 1.7/8073=46, 10936=21...(13) QD PHE 23 - QD2 LEU 29 far 0 63 0 - 5.3-7.9 HE21 GLN 22 - QD2 LEU 29 far 0 97 0 - 5.9-12.8 HD2 HIS 14 - QD2 LEU 29 far 0 95 0 - 8.2-19.1 QD TYR 112 - QD2 LEU 29 far 0 85 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 372 from cnoeabs.peaks (3.94, 0.91, 23.00 ppm; 2.58 A): 1 out of 3 assignments used, quality = 0.89: * HA LEU 29 + QD2 LEU 29 OK 89 100 90 99 1.8-3.6 344=82, 2.9/352=37...(17) HA3 GLY 94 - QD2 LEU 29 far 0 92 0 - 7.4-11.7 HA TYR 112 - QD2 LEU 29 far 0 57 0 - 9.8-11.8 Violated in 2 structures by 0.10 A. Peak 373 from cnoeabs.peaks (1.52, 0.91, 23.00 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 HG3 PRO 57 - QD2 LEU 29 far 0 99 0 - 6.9-10.1 HG2 LYS 34 - QD2 LEU 29 far 0 71 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 374 from cnoeabs.peaks (1.49, 0.91, 23.00 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=94, 1.8/352=74...(16) HG2 LYS 34 - QD2 LEU 29 far 0 96 0 - 7.9-12.5 Violated in 19 structures by 0.07 A. Peak 375 from cnoeabs.peaks (2.16, 0.91, 23.00 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 + QD2 LEU 29 OK 29 98 40 74 2.8-5.3 4.4/8073=18, 2.9/8066=18...(14) HB3 PRO 57 - QD2 LEU 29 far 0 68 0 - 8.6-12.2 HG2 GLN 111 - QD2 LEU 29 far 0 63 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 376 from cnoeabs.peaks (0.91, 0.91, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 377 from cnoeabs.peaks (0.96, 0.91, 23.00 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 HG3 ARG 35 - QD2 LEU 29 far 0 100 0 - 3.7-7.1 HB2 LEU 39 - QD2 LEU 29 far 0 85 0 - 5.0-8.0 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 378 from cnoeabs.peaks (7.31, 0.91, 23.00 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 30 + QD2 LEU 29 OK 100 100 100 100 1.9-4.5 6134=81, 3.6/372=65...(16) H PHE 67 + QD2 LEU 29 OK 72 89 85 95 3.8-6.4 8398/8059=31...(18) H ARG 35 - QD2 LEU 29 far 0 100 0 - 4.8-9.2 QD TYR 115 - QD2 LEU 29 far 0 100 0 - 8.2-9.7 Violated in 18 structures by 0.20 A. Peak 379 from cnoeabs.peaks (6.91, 0.96, 25.10 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.7-4.0 6124/2.1=79, 6125/2.1=77...(23) HE21 GLN 25 - QD1 LEU 29 far 9 89 10 - 3.3-8.2 HE21 GLN 22 - QD1 LEU 29 far 0 97 0 - 5.8-14.5 QD PHE 23 - QD1 LEU 29 far 0 63 0 - 6.0-8.8 QD TYR 112 - QD1 LEU 29 far 0 85 0 - 7.5-9.5 HD2 HIS 14 - QD1 LEU 29 far 0 95 0 - 8.3-18.8 Violated in 15 structures by 0.05 A. Peak 380 from cnoeabs.peaks (3.94, 0.96, 25.10 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.6-4.1 345=100, 372/2.1=93...(18) HA3 GLY 94 - QD1 LEU 29 far 0 92 0 - 7.6-10.2 HA TYR 112 - QD1 LEU 29 far 0 57 0 - 8.4-9.9 Violated in 13 structures by 0.06 A. Peak 381 from cnoeabs.peaks (1.52, 0.96, 25.10 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.0-2.5 3.1=100 HG3 PRO 57 - QD1 LEU 29 far 0 99 0 - 6.7-9.8 HG2 LYS 34 - QD1 LEU 29 far 0 71 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 382 from cnoeabs.peaks (1.49, 0.96, 25.10 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG2 LYS 34 - QD1 LEU 29 far 0 96 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 383 from cnoeabs.peaks (2.16, 0.96, 25.10 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD1 LEU 29 far 0 98 0 - 4.9-7.0 HB3 PRO 57 - QD1 LEU 29 far 0 68 0 - 8.3-11.2 HG2 GLN 111 - QD1 LEU 29 far 0 63 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 384 from cnoeabs.peaks (0.91, 0.96, 25.10 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QD1 LEU 29 far 10 96 10 - 3.4-4.9 QG1 VAL 63 - QD1 LEU 29 far 0 99 0 - 3.8-6.4 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 6.0-7.8 QG2 ILE 91 - QD1 LEU 29 far 0 96 0 - 6.7-8.2 QG1 VAL 53 - QD1 LEU 29 far 0 98 0 - 7.2-9.5 QD1 ILE 101 - QD1 LEU 29 far 0 60 0 - 9.2-13.0 HB2 LEU 108 - QD1 LEU 29 far 0 93 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 385 from cnoeabs.peaks (0.96, 0.96, 25.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 386 from cnoeabs.peaks (7.31, 0.96, 25.10 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 30 + QD1 LEU 29 OK 100 100 100 100 4.0-4.5 6134/2.1=77, 6131/3.1=67...(18) H PHE 67 + QD1 LEU 29 OK 89 89 100 100 1.9-3.9 8407=48, 8408/8075=46...(28) H ARG 35 - QD1 LEU 29 far 0 100 0 - 5.4-8.5 QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 387 from cnoeabs.peaks (7.31, 4.39, 53.18 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HA ASP 30 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 35 - HA ASP 30 far 0 100 0 - 7.0-9.2 H PHE 67 - HA ASP 30 far 0 89 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 388 from cnoeabs.peaks (4.39, 4.39, 53.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HA ASP 30 OK 100 100 - 100 HA ASN 96 + HA ASN 96 OK 43 43 - 100 Peak 389 from cnoeabs.peaks (2.98, 4.39, 53.18 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 30 + HA ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 0 24 0 - 5.5-10.2 HB3 PHE 67 - HA ASP 30 far 0 68 0 - 6.1-8.8 HB3 TYR 27 - HA ASP 30 far 0 98 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 390 from cnoeabs.peaks (3.07, 4.39, 53.18 ppm; 3.18 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 PHE 67 - HA ASP 30 far 0 68 0 - 6.7-10.0 HB3 ASP 65 - HA ASN 96 far 0 27 0 - 7.1-9.2 HB3 ASP 65 - HA ASP 30 far 0 68 0 - 7.2-9.3 HB2 TYR 27 - HA ASP 30 far 0 99 0 - 9.4-11.0 HE2 LYS 34 - HA ASP 30 far 0 95 0 - 9.4-14.4 HE3 LYS 34 - HA ASP 30 far 0 98 0 - 9.9-13.9 HB3 ASP 30 - HA ASN 96 far 0 49 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 391 from cnoeabs.peaks (8.40, 4.39, 53.18 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 31 + HA ASP 30 OK 100 100 100 100 3.2-3.5 3.6=100 H LYS 61 - HA ASN 96 far 0 30 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 392 from cnoeabs.peaks (7.31, 2.98, 42.06 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.5-3.5 3.8=100 H ARG 35 - HB2 ASP 30 far 0 100 0 - 5.0-7.6 H PHE 67 - HB2 ASP 30 far 0 89 0 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 393 from cnoeabs.peaks (4.39, 2.98, 42.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 33 - HB2 ASP 30 far 0 78 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 394 from cnoeabs.peaks (2.98, 2.98, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 30 + HB2 ASP 30 OK 100 100 - 100 Peak 395 from cnoeabs.peaks (3.07, 2.98, 42.06 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 30 + HB2 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 - HB2 ASP 30 far 0 68 0 - 5.2-8.1 HB3 ASP 65 - HB2 ASP 30 far 0 68 0 - 6.8-10.0 HE3 LYS 34 - HB2 ASP 30 far 0 98 0 - 7.2-11.6 HE2 LYS 34 - HB2 ASP 30 far 0 95 0 - 7.7-12.8 HB2 TYR 27 - HB2 ASP 30 far 0 99 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 398 from cnoeabs.peaks (4.39, 3.07, 42.06 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.6-3.0 3.0=100 HA PRO 33 - HE3 LYS 34 far 0 61 0 - 5.1-8.7 HA PRO 33 - HE2 LYS 34 far 0 52 0 - 6.5-8.7 HA PRO 33 - HB3 ASP 30 far 0 78 0 - 7.1-9.9 HA ASP 30 - HE2 LYS 34 far 0 75 0 - 9.4-14.4 HA ASP 30 - HE3 LYS 34 far 0 86 0 - 9.9-13.9 HA ASN 96 - HB3 ASP 30 far 0 96 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 399 from cnoeabs.peaks (2.98, 3.07, 42.06 ppm; 3.09 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ASP 30 + HB3 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HB3 ASP 30 far 0 68 0 - 4.2-7.0 HB2 ASP 30 - HE3 LYS 34 far 0 86 0 - 7.2-11.6 HA VAL 82 - HE2 LYS 86 far 0 96 0 - 7.4-9.2 HA VAL 82 - HE3 LYS 86 far 0 95 0 - 7.7-9.9 HB2 ASP 30 - HE2 LYS 34 far 0 75 0 - 7.7-12.8 HA VAL 71 - HE2 LYS 34 far 0 73 0 - 8.0-13.4 HA VAL 71 - HE3 LYS 34 far 0 84 0 - 8.2-13.7 HB3 PHE 67 - HE2 LYS 34 far 0 44 0 - 8.2-12.7 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 8.3-12.4 HE2 LYS 85 - HE2 LYS 86 far 0 55 0 - 8.7-11.2 HB3 PHE 67 - HE3 LYS 34 far 0 52 0 - 8.9-12.0 HB3 TYR 27 - HB3 ASP 30 far 0 98 0 - 9.1-11.1 HE2 LYS 85 - HE3 LYS 86 far 0 54 0 - 9.1-10.7 HB2 PHE 106 - HE2 LYS 86 far 0 62 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 400 from cnoeabs.peaks (3.07, 3.07, 42.06 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 ASP 30 + HB3 ASP 30 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 96 96 - 100 HE3 LYS 86 + HE3 LYS 86 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 81 81 - 100 HE2 LYS 34 + HE2 LYS 34 OK 66 66 - 100 Peak 402 from cnoeabs.peaks (8.40, 3.60, 44.61 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + HA2 GLY 31 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 403 from cnoeabs.peaks (3.60, 3.60, 44.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA2 GLY 31 OK 100 100 - 100 Peak 404 from cnoeabs.peaks (4.47, 3.60, 44.61 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA2 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 405 from cnoeabs.peaks (8.26, 3.60, 44.61 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + HA2 GLY 31 OK 100 100 100 100 3.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 406 from cnoeabs.peaks (8.40, 4.47, 44.61 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + HA3 GLY 31 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 407 from cnoeabs.peaks (3.60, 4.47, 44.61 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA3 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 408 from cnoeabs.peaks (4.47, 4.47, 44.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA3 GLY 31 OK 100 100 - 100 Peak 409 from cnoeabs.peaks (8.26, 4.47, 44.61 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 32 + HA3 GLY 31 OK 100 100 100 100 2.6-3.2 3.5=100 H LEU 39 - HA3 GLY 31 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 411 from cnoeabs.peaks (4.64, 4.64, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HA ASP 32 OK 100 100 - 100 Peak 412 from cnoeabs.peaks (2.69, 4.64, 52.22 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 413 from cnoeabs.peaks (2.89, 4.64, 52.22 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 ARG 35 - HA ASP 32 poor 16 78 20 - 4.0-7.9 Violated in 0 structures by 0.00 A. Peak 414 from cnoeabs.peaks (8.26, 2.69, 42.22 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.3-3.3 6153=100, 6154/1.8=75...(9) H LEU 39 - HB2 ASP 32 far 0 97 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 415 from cnoeabs.peaks (4.64, 2.69, 42.22 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 416 from cnoeabs.peaks (2.69, 2.69, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB2 ASP 32 OK 100 100 - 100 Peak 417 from cnoeabs.peaks (2.89, 2.69, 42.22 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HB2 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 35 - HB2 ASP 32 poor 17 78 45 48 2.2-6.7 3.8/10804=17...(6) Violated in 0 structures by 0.00 A. Peak 418 from cnoeabs.peaks (8.26, 2.89, 42.22 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.2-3.3 6154=91, 6153/1.8=85...(8) H LEU 39 - HB3 ASP 32 far 0 97 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 419 from cnoeabs.peaks (4.64, 2.89, 42.22 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 420 from cnoeabs.peaks (2.69, 2.89, 42.22 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB3 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 421 from cnoeabs.peaks (2.89, 2.89, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB3 ASP 32 OK 100 100 - 100 Peak 422 from cnoeabs.peaks (4.64, 4.05, 51.07 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.2-2.4 423=100, 425/1.8=69...(16) Violated in 0 structures by 0.00 A. Peak 423 from cnoeabs.peaks (4.05, 4.64, 52.22 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + HA ASP 32 OK 100 100 100 100 2.2-2.4 422=97, 1.8/424=68...(16) HA LYS 34 - HA ASP 32 far 0 78 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 424 from cnoeabs.peaks (4.64, 4.09, 51.07 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 425=100, 423/1.8=69...(16) Violated in 0 structures by 0.00 A. Peak 425 from cnoeabs.peaks (4.09, 4.64, 52.22 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA ASP 32 OK 100 100 100 100 2.3-2.3 424=99, 1.8/422=68...(16) HA LYS 34 - HA ASP 32 far 0 83 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 426 from cnoeabs.peaks (4.41, 4.05, 51.07 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA ASP 30 - HD2 PRO 33 far 0 78 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 427 from cnoeabs.peaks (2.04, 4.05, 51.07 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 LYS 34 - HD2 PRO 33 far 0 99 0 - 5.7-5.9 HA ARG 35 - HD2 PRO 33 far 0 87 0 - 6.7-8.0 HB2 GLU 37 - HD2 PRO 33 far 0 65 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 428 from cnoeabs.peaks (2.43, 4.05, 51.07 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 HG3 GLU 28 - HD2 PRO 33 far 0 83 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 429 from cnoeabs.peaks (2.10, 4.05, 51.07 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 LYS 36 - HD2 PRO 33 far 0 98 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 430 from cnoeabs.peaks (2.09, 4.05, 51.07 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 36 - HD2 PRO 33 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 431 from cnoeabs.peaks (4.05, 4.05, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 33 + HD2 PRO 33 OK 100 100 - 100 Peak 432 from cnoeabs.peaks (4.09, 4.05, 51.07 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD2 PRO 33 far 0 83 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 433 from cnoeabs.peaks (8.89, 4.05, 51.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HD2 PRO 33 OK 100 100 100 100 2.7-3.3 441/1.8=67, 6158/3.0=64...(27) Violated in 0 structures by 0.00 A. Peak 434 from cnoeabs.peaks (4.41, 4.09, 51.07 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASP 30 - HD3 PRO 33 far 0 78 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 435 from cnoeabs.peaks (2.04, 4.09, 51.07 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 34 - HD3 PRO 33 far 0 99 0 - 7.1-7.3 HB2 GLU 37 - HD3 PRO 33 far 0 65 0 - 7.6-9.0 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 436 from cnoeabs.peaks (2.43, 4.09, 51.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HG3 GLU 28 - HD3 PRO 33 far 0 83 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 437 from cnoeabs.peaks (2.10, 4.09, 51.07 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 36 - HD3 PRO 33 far 0 98 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 438 from cnoeabs.peaks (2.09, 4.09, 51.07 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HD3 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HB3 LYS 36 - HD3 PRO 33 far 0 100 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 439 from cnoeabs.peaks (4.05, 4.09, 51.07 ppm; 2.73 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD3 PRO 33 far 0 78 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 440 from cnoeabs.peaks (4.09, 4.09, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 33 + HD3 PRO 33 OK 100 100 - 100 Peak 441 from cnoeabs.peaks (8.89, 4.09, 51.07 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HD3 PRO 33 OK 100 100 100 100 3.8-4.2 433/1.8=86, 6158/3.0=74...(23) Violated in 0 structures by 0.00 A. Peak 442 from cnoeabs.peaks (4.41, 4.41, 64.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 33 + HA PRO 33 OK 100 100 - 100 Peak 443 from cnoeabs.peaks (2.04, 4.41, 64.61 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HA PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 37 - HA PRO 33 far 0 65 0 - 4.6-6.5 HB3 LYS 34 - HA PRO 33 far 0 99 0 - 6.2-6.5 HA ARG 35 - HA PRO 33 far 0 87 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 444 from cnoeabs.peaks (2.43, 4.41, 64.61 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HA PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 28 - HA PRO 33 far 0 83 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 445 from cnoeabs.peaks (2.10, 4.41, 64.61 ppm; 3.61 A): 2 out of 3 assignments used, quality = 0.99: * HG2 PRO 33 + HA PRO 33 OK 95 100 100 95 3.9-3.9 3.8=83, 1.8/474=37...(7) HG3 PRO 33 + HA PRO 33 OK 90 97 100 93 4.0-4.0 3.8=83, 1.8/466=37...(6) HB3 LYS 36 - HA PRO 33 far 10 98 10 - 4.5-5.7 Violated in 0 structures by 0.00 A. Peak 446 from cnoeabs.peaks (2.09, 4.41, 64.61 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 33 + HA PRO 33 OK 95 100 100 95 4.0-4.0 3.8=87, 1.8/466=38...(6) HG2 PRO 33 + HA PRO 33 OK 93 97 100 96 3.9-3.9 3.8=87, 1.8/474=38...(7) HB3 LYS 36 - HA PRO 33 far 10 100 10 - 4.5-5.7 Violated in 0 structures by 0.00 A. Peak 447 from cnoeabs.peaks (4.05, 4.41, 64.61 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 33 + HA PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 72 78 100 92 4.6-4.7 3.0/6156=69, ~6158=34...(7) HA LYS 24 - HA PRO 33 far 0 99 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 448 from cnoeabs.peaks (4.09, 4.41, 64.61 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA LYS 34 + HA PRO 33 OK 78 83 100 94 4.6-4.7 3.0/6156=73, ~6158=38...(7) Violated in 0 structures by 0.00 A. Peak 449 from cnoeabs.peaks (8.89, 4.41, 64.61 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HA PRO 33 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 450 from cnoeabs.peaks (4.41, 2.04, 32.01 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 33 - HB3 LYS 34 far 0 90 0 - 6.2-6.5 HA ASP 30 - HB3 LYS 34 far 0 64 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 451 from cnoeabs.peaks (2.04, 2.04, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 33 + HB2 PRO 33 OK 100 100 - 100 HB3 LYS 34 + HB3 LYS 34 OK 87 87 - 100 HB2 PRO 52 + HB2 PRO 52 OK 65 65 - 100 Peak 452 from cnoeabs.peaks (2.43, 2.04, 32.01 ppm; 2.51 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 47 - HB2 PRO 52 poor 13 73 30 60 3.0-4.9 3.6/10674=17...(13) HG3 GLN 47 - HB2 PRO 52 far 7 73 10 - 3.1-5.1 HG2 MET 11 - HB2 PRO 52 far 0 75 0 - 4.7-34.8 QE MET 46 - HB2 PRO 52 far 0 62 0 - 5.0-6.3 HB3 PRO 33 - HB3 LYS 34 far 0 90 0 - 5.3-6.1 HG3 GLU 28 - HB2 PRO 33 far 0 83 0 - 9.1-14.5 HG2 MET 68 - HB3 LYS 34 far 0 89 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 453 from cnoeabs.peaks (2.10, 2.04, 32.01 ppm; 4.11 A): 3 out of 9 assignments used, quality = 1.00: * HG2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HB3 LYS 34 OK 31 90 35 100 4.8-5.4 6159/6157=45...(37) HB VAL 53 - HB2 PRO 52 far 0 77 0 - 6.0-6.7 HB3 LYS 36 - HB2 PRO 33 far 0 98 0 - 6.5-8.0 HG3 PRO 33 - HB3 LYS 34 far 0 84 0 - 6.5-7.2 HB3 LYS 36 - HB3 LYS 34 far 0 86 0 - 8.4-9.2 HD2 ARG 49 - HB2 PRO 52 far 0 39 0 - 8.6-11.3 HG2 PRO 118 - HB2 PRO 52 far 0 68 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (2.09, 2.04, 32.01 ppm; 4.11 A): 3 out of 9 assignments used, quality = 1.00: * HG3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HB2 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HG2 PRO 33 + HB3 LYS 34 OK 29 84 35 100 4.8-5.4 6159/6157=43...(37) HB VAL 53 - HB2 PRO 52 far 0 73 0 - 6.0-6.7 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 6.5-8.0 HG3 PRO 33 - HB3 LYS 34 far 0 90 0 - 6.5-7.2 HB3 LYS 36 - HB3 LYS 34 far 0 90 0 - 8.4-9.2 HD2 ARG 49 - HB2 PRO 52 far 0 60 0 - 8.6-11.3 HG2 PRO 118 - HB2 PRO 52 far 0 77 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 455 from cnoeabs.peaks (4.05, 2.04, 32.01 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 LYS 34 OK 64 64 100 100 2.2-2.3 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 78 0 - 5.6-5.7 HA VAL 53 - HB2 PRO 52 far 0 41 0 - 5.6-6.0 HD2 PRO 33 - HB3 LYS 34 far 0 90 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 456 from cnoeabs.peaks (4.09, 2.04, 32.01 ppm; 3.92 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 52 + HB2 PRO 52 OK 76 76 100 100 2.3-2.3 2.3=100 HA LYS 34 + HB3 LYS 34 OK 69 69 100 100 2.2-2.3 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 83 0 - 5.6-5.7 HA VAL 53 - HB2 PRO 52 far 0 67 0 - 5.6-6.0 HD3 PRO 33 - HB3 LYS 34 far 0 90 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 457 from cnoeabs.peaks (8.89, 2.04, 32.01 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HB2 PRO 33 OK 100 100 100 100 4.2-4.6 4.3=100 H LYS 34 + HB3 LYS 34 OK 90 90 100 100 3.6-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 458 from cnoeabs.peaks (4.41, 2.43, 32.01 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 30 - HG2 MET 68 far 0 71 0 - 4.4-7.9 Violated in 0 structures by 0.00 A. Peak 459 from cnoeabs.peaks (2.04, 2.43, 32.01 ppm; 2.50 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 52 - HG2 MET 11 far 0 77 0 - 4.7-34.8 HB2 GLU 37 - HB3 PRO 33 far 0 65 0 - 4.8-6.3 HB3 LYS 34 - HB3 PRO 33 far 0 99 0 - 5.3-6.1 HA ARG 35 - HG2 MET 68 far 0 80 0 - 6.4-8.3 HB3 GLN 62 - HG2 MET 11 far 0 48 0 - 6.9-23.8 HG2 PRO 98 - HG2 MET 11 far 0 87 0 - 7.7-27.1 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 7.8-8.2 HG3 PRO 98 - HG2 MET 11 far 0 72 0 - 8.0-27.0 HB3 LYS 34 - HG2 MET 68 far 0 93 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 460 from cnoeabs.peaks (2.43, 2.43, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HB3 PRO 33 OK 100 100 - 100 HG2 MET 68 + HG2 MET 68 OK 95 95 - 100 HG2 MET 11 + HG2 MET 11 OK 87 87 - 100 Peak 461 from cnoeabs.peaks (2.10, 2.43, 32.01 ppm; 3.04 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 55 0 - 4.8-25.7 HB3 LYS 36 - HB3 PRO 33 far 0 98 0 - 6.9-8.1 HB VAL 53 - HG2 MET 11 far 0 89 0 - 8.4-29.6 HB2 LEU 26 - HG2 MET 68 far 0 59 0 - 8.9-10.9 HB2 GLU 75 - HG2 MET 68 far 0 73 0 - 9.6-12.0 HB VAL 73 - HG2 MET 68 far 0 78 0 - 9.7-10.2 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 462 from cnoeabs.peaks (2.09, 2.43, 32.01 ppm; 3.10 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 77 0 - 4.8-25.7 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 6.9-8.1 HB3 GLN 62 - HG2 MET 11 far 0 68 0 - 6.9-23.8 HB VAL 53 - HG2 MET 11 far 0 85 0 - 8.4-29.6 HB2 LEU 26 - HG2 MET 68 far 0 83 0 - 8.9-10.9 HB VAL 73 - HG2 MET 68 far 0 51 0 - 9.7-10.2 HB3 GLN 25 - HG2 MET 68 far 0 94 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 463 from cnoeabs.peaks (4.05, 2.43, 32.01 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 77 78 100 98 4.2-4.4 3.0/6158=53, ~6156=30...(22) HA LEU 26 - HG2 MET 68 far 0 78 0 - 6.1-8.8 HA VAL 53 - HG2 MET 11 far 0 50 0 - 7.4-29.2 HA GLN 25 - HG2 MET 68 far 0 92 0 - 8.8-12.6 HA VAL 63 - HG2 MET 11 far 0 55 0 - 9.9-18.5 Violated in 17 structures by 0.02 A. Peak 464 from cnoeabs.peaks (4.09, 2.43, 32.01 ppm; 3.64 A): 2 out of 5 assignments used, quality = 1.00: * HD3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 PRO 33 OK 81 83 100 98 4.2-4.4 3.0/6158=51, ~6156=29...(21) HA LEU 26 - HG2 MET 68 far 0 69 0 - 6.1-8.8 HA PRO 52 - HG2 MET 11 far 0 88 0 - 6.2-33.5 HA VAL 53 - HG2 MET 11 far 0 79 0 - 7.4-29.2 Violated in 17 structures by 0.01 A. Peak 466 from cnoeabs.peaks (4.41, 2.10, 27.30 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HG2 PRO 33 OK 97 100 100 97 3.9-3.9 3.8=90, 446/1.8=38...(7) HA PRO 33 + HG3 PRO 33 OK 86 90 100 96 4.0-4.0 3.8=90, 445/1.8=39...(6) Violated in 0 structures by 0.00 A. Peak 467 from cnoeabs.peaks (2.04, 2.10, 27.30 ppm; 4.11 A): 3 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HB3 LYS 34 + HG2 PRO 33 OK 34 99 35 100 4.8-5.4 6157/6159=45...(37) HB2 GLU 37 - HG2 PRO 33 far 0 65 0 - 6.1-7.1 HB3 LYS 34 - HG3 PRO 33 far 0 86 0 - 6.5-7.2 HB2 GLU 37 - HG3 PRO 33 far 0 53 0 - 7.3-8.5 HA ARG 35 - HG2 PRO 33 far 0 87 0 - 7.3-8.3 HA ARG 35 - HG3 PRO 33 far 0 72 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 468 from cnoeabs.peaks (2.43, 2.10, 27.30 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 469 from cnoeabs.peaks (2.10, 2.10, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 33 + HG2 PRO 33 OK 100 100 - 100 HG3 PRO 33 + HG3 PRO 33 OK 83 83 - 100 Peak 470 from cnoeabs.peaks (2.09, 2.10, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 33 + HG2 PRO 33 OK 97 97 - 100 HG3 PRO 33 + HG3 PRO 33 OK 90 90 - 100 Reference assignment not found: HG3 PRO 33 - HG2 PRO 33 Peak 471 from cnoeabs.peaks (4.05, 2.10, 27.30 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 78 0 - 4.4-4.7 HA LYS 34 - HG3 PRO 33 far 0 64 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (4.09, 2.10, 27.30 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 83 0 - 4.4-4.7 HA LYS 34 - HG3 PRO 33 far 0 68 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (8.89, 2.10, 27.30 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.5-3.7 6159=72, 6158/2.3=67...(20) H LYS 34 + HG3 PRO 33 OK 85 90 95 100 4.0-4.9 6158/2.3=67, 433/2.3=63...(23) Violated in 0 structures by 0.00 A. Peak 474 from cnoeabs.peaks (4.41, 2.09, 27.30 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.99: * HA PRO 33 + HG3 PRO 33 OK 95 100 100 95 4.0-4.0 3.8=87, 445/1.8=39...(6) HA PRO 33 + HG2 PRO 33 OK 86 90 100 96 3.9-3.9 3.8=87, 446/1.8=37...(7) Violated in 0 structures by 0.00 A. Peak 475 from cnoeabs.peaks (2.04, 2.09, 27.30 ppm; 4.11 A): 3 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HB3 LYS 34 + HG2 PRO 33 OK 30 86 35 100 4.8-5.4 6157/6159=42...(37) HB2 GLU 37 - HG2 PRO 33 far 0 53 0 - 6.1-7.1 HB3 LYS 34 - HG3 PRO 33 far 0 99 0 - 6.5-7.2 HB2 GLU 37 - HG3 PRO 33 far 0 65 0 - 7.3-8.5 HA ARG 35 - HG2 PRO 33 far 0 72 0 - 7.3-8.3 HA ARG 35 - HG3 PRO 33 far 0 87 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 476 from cnoeabs.peaks (2.43, 2.09, 27.30 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (2.10, 2.09, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 33 + HG3 PRO 33 OK 97 97 - 100 HG2 PRO 33 + HG2 PRO 33 OK 90 90 - 100 Reference assignment not found: HG2 PRO 33 - HG3 PRO 33 Peak 478 from cnoeabs.peaks (2.09, 2.09, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 33 + HG3 PRO 33 OK 100 100 - 100 HG2 PRO 33 + HG2 PRO 33 OK 83 83 - 100 Peak 479 from cnoeabs.peaks (4.05, 2.09, 27.30 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 64 0 - 4.4-4.7 HA LYS 34 - HG3 PRO 33 far 0 78 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 480 from cnoeabs.peaks (4.09, 2.09, 27.30 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HA LYS 34 - HG2 PRO 33 far 0 68 0 - 4.4-4.7 HA LYS 34 - HG3 PRO 33 far 0 83 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 481 from cnoeabs.peaks (8.89, 2.09, 27.30 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HG3 PRO 33 OK 100 100 100 100 4.0-4.9 6158/2.3=74, 433/2.3=70...(25) H LYS 34 + HG2 PRO 33 OK 90 90 100 100 2.5-3.7 6158/2.3=74, 433/2.3=70...(20) Violated in 0 structures by 0.00 A. Peak 482 from cnoeabs.peaks (8.89, 4.07, 57.19 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 H ASN 84 - HA LEU 132 far 0 69 0 - 6.0-7.0 H MET 113 - HA LEU 132 far 0 37 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 483 from cnoeabs.peaks (4.07, 4.07, 57.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HA LYS 34 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 99 99 - 100 HA LEU 132 + HA LEU 132 OK 70 70 - 100 Peak 484 from cnoeabs.peaks (1.96, 4.07, 57.19 ppm; 3.07 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-3.0 3.0=100 QE MET 113 - HA LEU 132 far 0 35 0 - 5.0-6.5 HB VAL 63 - HA LEU 26 far 0 64 0 - 5.7-7.6 HB ILE 56 - HA LEU 26 far 0 97 0 - 6.7-9.6 QE MET 59 - HA LEU 26 far 0 66 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.03, 4.07, 57.19 ppm; 3.14 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 GLU 37 + HA LYS 34 OK 65 85 100 76 2.2-3.9 3.0/10918=35...(8) HB3 GLU 37 + HA LYS 34 OK 30 78 50 76 3.7-4.8 3.0/10918=35...(7) HA ARG 35 - HA LYS 34 far 0 68 0 - 4.7-4.8 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.6-5.7 HA ARG 35 - HA LEU 26 far 0 66 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 486 from cnoeabs.peaks (1.50, 4.07, 57.19 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-4.0 4.0=53, 6166/3.0=51...(30) QB ALA 135 + HA LEU 132 OK 43 44 100 98 2.4-3.0 4586=60, 2.9/7728=39...(14) HB3 LEU 29 - HA LEU 26 far 9 94 10 - 3.9-5.7 HB2 LEU 29 - HA LEU 26 far 7 69 10 - 2.5-5.4 QB ALA 134 - HA LEU 132 far 0 51 0 - 4.7-5.0 HG3 PRO 57 - HA LEU 26 far 0 83 0 - 7.9-11.4 HB3 LEU 29 - HA LYS 34 far 0 96 0 - 9.1-14.4 HG3 LYS 85 - HA LEU 132 far 0 50 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 487 from cnoeabs.peaks (1.63, 4.07, 57.19 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.8-4.0 1.8/486=82, 4.0=79...(28) HB3 LEU 26 + HA LEU 26 OK 98 98 100 100 2.4-2.9 3.0=100 HG13 ILE 136 - HA LEU 132 far 0 42 0 - 5.7-6.9 HD2 LYS 24 - HA LEU 26 far 0 99 0 - 7.7-10.0 HB3 LEU 64 - HA LEU 26 far 0 94 0 - 8.0-9.0 HG2 ARG 140 - HA LEU 132 far 0 41 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 488 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 3.58 A): 4 out of 12 assignments used, quality = 0.99: * HD2 LYS 34 + HA LYS 34 OK 95 100 95 100 2.8-4.5 2.9/486=61, 538=60...(35) HD3 LYS 34 + HA LYS 34 OK 70 100 70 100 3.8-5.0 2.9/486=61, 1.8/549=45...(32) HB VAL 80 + HA LEU 132 OK 42 42 100 100 4.0-4.4 2.1/8748=77...(20) HD3 LYS 36 + HA LYS 34 OK 24 60 70 56 3.5-5.5 10800/10582=16...(8) HB3 ARG 35 - HA LEU 26 far 0 69 0 - 4.8-8.7 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.4-6.6 HG LEU 39 - HA LEU 26 far 0 81 0 - 5.5-6.9 HG LEU 39 - HA LYS 34 far 0 83 0 - 7.0-7.6 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 7.8-8.6 HG2 PRO 57 - HA LEU 26 far 0 97 0 - 8.0-11.1 HD3 LYS 36 - HA LEU 26 far 0 58 0 - 9.2-11.6 HB3 MET 59 - HA LEU 26 far 0 90 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 489 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 3.58 A): 4 out of 12 assignments used, quality = 0.99: HD2 LYS 34 + HA LYS 34 OK 95 100 95 100 2.8-4.5 2.9/486=61, 538=60...(35) * HD3 LYS 34 + HA LYS 34 OK 70 100 70 100 3.8-5.0 2.9/486=61, 1.8/549=45...(32) HB VAL 80 + HA LEU 132 OK 42 42 100 100 4.0-4.4 2.1/8748=77...(20) HD3 LYS 36 + HA LYS 34 OK 24 60 70 56 3.5-5.5 10800/10582=16...(8) HB3 ARG 35 - HA LEU 26 far 0 69 0 - 4.8-8.7 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.4-6.6 HG LEU 39 - HA LEU 26 far 0 81 0 - 5.5-6.9 HG LEU 39 - HA LYS 34 far 0 83 0 - 7.0-7.6 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 7.8-8.6 HG2 PRO 57 - HA LEU 26 far 0 97 0 - 8.0-11.1 HD3 LYS 36 - HA LEU 26 far 0 58 0 - 9.2-11.6 HB3 MET 59 - HA LEU 26 far 0 90 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 490 from cnoeabs.peaks (3.05, 4.07, 57.19 ppm; 5.85 A): 5 out of 11 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.7-6.0 3.7/486=96, 6.2=84...(28) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.1-6.2 3.7/486=96, 6.2=84...(28) HB2 TYR 27 + HA LEU 26 OK 96 99 100 98 5.5-6.5 6096/3.6=78, 290/2.9=38...(14) HB2 PHE 67 + HA LEU 26 OK 78 93 90 94 5.0-7.2 10564/268=53...(11) HB3 ASP 65 + HA LEU 26 OK 74 93 85 94 4.1-7.0 10565/276=78...(7) HB3 ASP 30 - HA LEU 26 far 5 93 5 - 5.8-9.3 HB2 PHE 67 - HA LYS 34 far 0 95 0 - 7.0-9.9 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 7.4-10.3 HA2 GLY 78 - HA LEU 132 far 0 41 0 - 8.0-9.8 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 9.5-12.6 HE2 LYS 86 - HA LEU 132 far 0 65 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 491 from cnoeabs.peaks (3.06, 4.07, 57.19 ppm; 5.86 A): 5 out of 11 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.1-6.2 3.7/486=96, 6.2=85...(28) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.7-6.0 3.7/486=96, 6.2=85...(28) HB2 TYR 27 + HA LEU 26 OK 97 99 100 98 5.5-6.5 6096/3.6=79, 290/2.9=38...(14) HB2 PHE 67 + HA LEU 26 OK 73 87 90 93 5.0-7.2 10564/268=53...(11) HB3 ASP 65 + HA LEU 26 OK 68 87 85 93 4.1-7.0 10565/276=79...(7) HB3 ASP 30 - HA LEU 26 far 5 97 5 - 5.8-9.3 HB2 PHE 67 - HA LYS 34 far 0 89 0 - 7.0-9.9 HB3 ASP 30 - HA LYS 34 far 0 98 0 - 7.4-10.3 HA2 GLY 78 - HA LEU 132 far 0 48 0 - 8.0-9.8 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 9.5-12.6 HE2 LYS 86 - HA LEU 132 far 0 68 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 492 from cnoeabs.peaks (7.31, 4.07, 57.19 ppm; 4.22 A): 2 out of 8 assignments used, quality = 1.00: * H ARG 35 + HA LYS 34 OK 100 100 100 100 3.3-3.5 3.6=100 H PHE 67 + HA LEU 26 OK 57 81 80 89 4.5-6.4 8408/240=43...(10) H ASP 30 - HA LEU 26 far 5 99 5 - 4.8-7.2 H GLU 81 - HA LEU 132 far 0 53 0 - 5.8-6.4 H ARG 35 - HA LEU 26 far 0 99 0 - 8.3-10.4 QD TYR 115 - HA LEU 26 far 0 99 0 - 8.7-10.4 H ASP 30 - HA LYS 34 far 0 100 0 - 8.9-11.1 H PHE 67 - HA LYS 34 far 0 83 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 493 from cnoeabs.peaks (8.89, 1.96, 31.79 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-3.1 6164=100, 6165/1.8=86...(29) Violated in 0 structures by 0.00 A. Peak 494 from cnoeabs.peaks (4.07, 1.96, 31.79 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.9-3.0 3.0=100 HA THR 99 - HB3 PRO 98 poor 17 42 40 - 4.1-6.1 HD2 PRO 33 - HB2 LYS 34 far 0 78 0 - 5.0-5.4 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 6.5-6.8 HA PRO 52 - HB3 MET 11 far 0 59 0 - 6.8-33.0 HA VAL 53 - HB3 MET 11 far 0 87 0 - 9.3-29.0 Violated in 0 structures by 0.00 A. Peak 495 from cnoeabs.peaks (1.96, 1.96, 31.79 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 LYS 34 + HB2 LYS 34 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 89 89 - 100 HB3 PRO 98 + HB3 PRO 98 OK 73 73 - 100 HB3 ARG 124 + HB3 ARG 124 OK 52 52 - 100 Peak 496 from cnoeabs.peaks (2.03, 1.96, 31.79 ppm; 2.57 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 + HB3 PRO 98 OK 70 70 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 48 48 100 100 2.3-3.0 2.3=100 HA ARG 35 - HB2 LYS 34 far 0 68 0 - 3.9-4.1 HB2 GLU 37 - HB2 LYS 34 far 0 85 0 - 4.6-6.7 HB2 PRO 52 - HB3 MET 11 far 0 61 0 - 5.2-34.0 HB3 GLU 37 - HB2 LYS 34 far 0 78 0 - 6.0-7.5 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 7.0-7.3 HG3 GLU 122 - HB3 ARG 124 far 0 29 0 - 7.8-10.3 HG2 PRO 98 - HB3 MET 11 far 0 78 0 - 9.0-28.9 HG3 PRO 98 - HB3 MET 11 far 0 54 0 - 9.4-28.8 Violated in 0 structures by 0.00 A. Peak 497 from cnoeabs.peaks (1.50, 1.96, 31.79 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 101 + HB3 PRO 98 OK 69 77 90 100 2.2-5.6 ~8304=42, 9141/1.8=41...(35) HB2 LYS 123 - HB3 ARG 124 far 5 45 10 - 3.8-7.0 HB2 GLU 122 - HB3 ARG 124 far 0 53 0 - 6.8-9.2 HG2 LYS 93 - HB3 PRO 98 far 0 44 0 - 7.2-13.3 HB3 LEU 29 - HB2 LYS 34 far 0 96 0 - 7.7-13.6 HG13 ILE 101 - HB3 MET 11 far 0 85 0 - 8.2-28.0 HB2 LEU 29 - HB2 LYS 34 far 0 71 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 498 from cnoeabs.peaks (1.63, 1.96, 31.79 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 LEU 97 - HB3 PRO 98 far 0 54 0 - 5.4-6.0 HD3 LYS 93 - HB3 PRO 98 far 0 56 0 - 7.2-11.4 HB3 LEU 64 - HB3 PRO 98 far 0 73 0 - 8.3-14.7 HG LEU 108 - HB3 PRO 98 far 0 58 0 - 8.4-12.7 HB2 PRO 57 - HB3 PRO 98 far 0 58 0 - 9.1-17.2 Violated in 0 structures by 0.00 A. Peak 499 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 4 out of 11 assignments used, quality = 0.99: HD3 LYS 34 + HB2 LYS 34 OK 80 100 80 100 2.8-4.2 3.4=73, 1.8/550=31...(41) * HD2 LYS 34 + HB2 LYS 34 OK 75 100 75 99 2.6-4.2 3.4=73, 1.8/539=33...(41) HB2 MET 11 + HB3 MET 11 OK 61 61 100 100 1.8-1.8 1.8=100 HB2 ARG 124 + HB3 ARG 124 OK 54 54 100 100 1.8-1.8 1.8=100 HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 4.3-6.3 HB3 MET 59 - HB3 PRO 98 far 0 69 0 - 5.1-11.2 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.9-7.8 HG LEU 39 - HB2 LYS 34 far 0 83 0 - 6.9-7.4 HB3 ARG 55 - HB3 MET 11 far 0 72 0 - 7.7-24.0 HB VAL 80 - HB3 ARG 124 far 0 34 0 - 8.5-10.7 HB2 MET 11 - HB3 PRO 98 far 0 54 0 - 8.8-30.1 Violated in 0 structures by 0.00 A. Peak 500 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 4 out of 11 assignments used, quality = 0.99: * HD3 LYS 34 + HB2 LYS 34 OK 80 100 80 100 2.8-4.2 3.4=73, 1.8/550=31...(41) HD2 LYS 34 + HB2 LYS 34 OK 75 100 75 99 2.6-4.2 3.4=73, 1.8/539=33...(41) HB2 MET 11 + HB3 MET 11 OK 61 61 100 100 1.8-1.8 1.8=100 HB2 ARG 124 + HB3 ARG 124 OK 54 54 100 100 1.8-1.8 1.8=100 HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 4.3-6.3 HB3 MET 59 - HB3 PRO 98 far 0 69 0 - 5.1-11.2 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.9-7.8 HG LEU 39 - HB2 LYS 34 far 0 83 0 - 6.9-7.4 HB3 ARG 55 - HB3 MET 11 far 0 72 0 - 7.7-24.0 HB VAL 80 - HB3 ARG 124 far 0 34 0 - 8.5-10.7 HB2 MET 11 - HB3 PRO 98 far 0 54 0 - 8.8-30.1 Violated in 0 structures by 0.00 A. Peak 501 from cnoeabs.peaks (3.05, 1.96, 31.79 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.6-5.0 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-4.8 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 83 95 95 93 5.9-8.4 4.4/10805=83...(5) HB2 HIS 10 + HB3 MET 11 OK 27 88 100 30 3.5-6.8 4.0/8098=28 HA2 GLY 78 + HB3 ARG 124 OK 26 32 100 80 5.6-7.2 9839/9495=76...(3) HA TYR 119 - HB3 ARG 124 poor 19 29 65 - 6.5-8.4 HB3 ASP 30 - HB2 LYS 34 lone 11 95 65 18 5.4-9.0 6171/6164=16 Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (3.06, 1.96, 31.79 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-4.8 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.6-5.0 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 78 89 95 92 5.9-8.4 4.4/10805=83...(5) HA2 GLY 78 + HB3 ARG 124 OK 34 38 100 90 5.6-7.2 9839/9495=87...(3) HB2 HIS 10 + HB3 MET 11 OK 26 86 100 30 3.5-6.8 4.0/8098=28 HB3 ASP 30 - HB2 LYS 34 lone 11 98 65 18 5.4-9.0 6171/6164=16 HA TYR 119 - HB3 ARG 124 lone 4 35 65 16 6.5-8.4 11097/9466=10, 7492/9447=5 Violated in 0 structures by 0.00 A. Peak 504 from cnoeabs.peaks (8.89, 2.03, 31.79 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.6-3.7 4.1=100 H LYS 34 + HB2 PRO 33 OK 90 90 100 100 4.2-4.6 4.3=88, 6158/1.8=80...(25) Violated in 0 structures by 0.00 A. Peak 505 from cnoeabs.peaks (4.07, 2.03, 31.79 ppm; 3.75 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HD3 PRO 33 + HB2 PRO 33 OK 69 69 100 100 3.0-3.0 3.0=100 HD2 PRO 33 + HB2 PRO 33 OK 64 64 100 100 3.9-3.9 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 90 0 - 5.6-5.7 HD2 PRO 33 - HB3 LYS 34 far 0 78 0 - 5.7-5.9 HD3 PRO 33 - HB3 LYS 34 far 0 83 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 506 from cnoeabs.peaks (1.96, 2.03, 31.79 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 34 - HB2 PRO 33 far 0 90 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 507 from cnoeabs.peaks (2.03, 2.03, 31.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 34 + HB3 LYS 34 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 87 87 - 100 Peak 508 from cnoeabs.peaks (1.50, 2.03, 31.79 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 34 + HB2 PRO 33 OK 54 90 60 100 4.5-6.8 6166/4.3=61...(25) HB3 LEU 29 - HB3 LYS 34 far 0 96 0 - 9.3-15.1 HB2 LYS 123 - HB3 LYS 34 far 0 89 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 509 from cnoeabs.peaks (1.63, 2.03, 31.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 LYS 34 - HB2 PRO 33 far 0 90 0 - 4.8-6.7 Violated in 0 structures by 0.00 A. Peak 510 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 3 out of 9 assignments used, quality = 1.00: HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.3-3.7 3.4=100 HD3 LYS 36 + HB2 PRO 33 OK 30 48 70 87 4.0-6.6 9790/2.3=34...(14) HD2 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.6-6.5 HD3 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.7-7.8 HD3 LYS 36 - HB3 LYS 34 far 0 60 0 - 5.8-7.6 HB3 ARG 35 - HB3 LYS 34 far 0 71 0 - 5.8-7.4 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 6.8-9.2 HG LEU 39 - HB3 LYS 34 far 0 83 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 511 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 3 out of 9 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.3-3.7 3.4=100 HD3 LYS 36 + HB2 PRO 33 OK 30 48 70 87 4.0-6.6 9790/2.3=34...(14) HD2 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.6-6.5 HD3 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.7-7.8 HD3 LYS 36 - HB3 LYS 34 far 0 60 0 - 5.8-7.6 HB3 ARG 35 - HB3 LYS 34 far 0 71 0 - 5.8-7.4 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 6.8-9.2 HG LEU 39 - HB3 LYS 34 far 0 83 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 512 from cnoeabs.peaks (3.05, 2.03, 31.79 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.6 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 49 90 55 100 6.0-8.8 ~10523=87, ~10807=60...(19) HE3 LYS 34 + HB2 PRO 33 OK 27 89 30 100 5.2-8.5 ~10523=87, ~10807=60...(19) HB2 PHE 67 - HB3 LYS 34 poor 19 95 20 - 7.1-10.0 HB3 ASP 30 - HB3 LYS 34 far 9 95 10 - 7.1-10.6 HB3 ASP 30 - HB2 PRO 33 far 0 81 0 - 8.7-11.3 HB2 TYR 27 - HB2 PRO 33 far 0 89 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 513 from cnoeabs.peaks (3.06, 2.03, 31.79 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.6 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 49 89 55 100 6.0-8.8 ~10523=87, ~10807=60...(19) HE3 LYS 34 + HB2 PRO 33 OK 27 90 30 100 5.2-8.5 ~10523=87, ~10807=60...(19) HB2 PHE 67 - HB3 LYS 34 poor 18 89 20 - 7.1-10.0 HB3 ASP 30 - HB3 LYS 34 far 10 98 10 - 7.1-10.6 HB3 ASP 30 - HB2 PRO 33 far 0 86 0 - 8.7-11.3 HB2 TYR 27 - HB2 PRO 33 far 0 90 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 515 from cnoeabs.peaks (8.89, 1.50, 25.32 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-3.8 6166=100, 6167/1.8=84...(30) Violated in 1 structures by 0.02 A. Peak 516 from cnoeabs.peaks (4.07, 1.50, 25.32 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-4.0 486=100, 3.0/6166=55...(31) HD2 PRO 33 + HG2 LYS 34 OK 70 78 95 94 2.9-4.7 527/1.8=29, 2.3/11479=27...(22) HD3 PRO 33 - HG2 LYS 34 far 0 83 0 - 4.4-6.3 Violated in 4 structures by 0.03 A. Peak 517 from cnoeabs.peaks (1.96, 1.50, 25.32 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 518 from cnoeabs.peaks (2.03, 1.50, 25.32 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 PRO 33 + HG2 LYS 34 OK 29 99 30 99 4.5-6.8 4.3/6166=49...(25) HB2 GLU 37 - HG2 LYS 34 far 0 85 0 - 5.2-7.0 HA ARG 35 - HG2 LYS 34 far 0 68 0 - 5.6-6.6 HB3 GLU 37 - HG2 LYS 34 far 0 78 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 519 from cnoeabs.peaks (1.50, 1.50, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 34 + HG2 LYS 34 OK 100 100 - 100 Peak 520 from cnoeabs.peaks (1.63, 1.50, 25.32 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 521 from cnoeabs.peaks (1.79, 1.50, 25.32 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.3-8.8 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 5.6-8.3 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 522 from cnoeabs.peaks (1.79, 1.50, 25.32 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.3-8.8 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 5.6-8.3 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 523 from cnoeabs.peaks (3.05, 1.50, 25.32 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.3-4.1 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.1-4.0 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 95 0 - 6.0-10.2 HB2 PHE 67 - HG2 LYS 34 far 0 95 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 524 from cnoeabs.peaks (3.06, 1.50, 25.32 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.1-4.0 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.3-4.1 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 98 0 - 6.0-10.2 HB2 PHE 67 - HG2 LYS 34 far 0 89 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 526 from cnoeabs.peaks (8.89, 1.63, 25.32 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.9-3.1 6167=100, 6166/1.8=80...(28) Violated in 0 structures by 0.00 A. Peak 527 from cnoeabs.peaks (4.07, 1.63, 25.32 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-4.0 486/1.8=81, 4.0=75...(28) HD2 PRO 33 + HG3 LYS 34 OK 76 78 100 97 3.0-3.9 516/1.8=33, 433/6167=32...(25) HD3 PRO 33 - HG3 LYS 34 poor 17 83 20 - 4.5-5.7 Violated in 0 structures by 0.00 A. Peak 528 from cnoeabs.peaks (1.96, 1.63, 25.32 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 529 from cnoeabs.peaks (2.03, 1.63, 25.32 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 PRO 33 - HG3 LYS 34 far 0 99 0 - 4.8-6.7 HB2 GLU 37 - HG3 LYS 34 far 0 85 0 - 5.1-7.7 HA ARG 35 - HG3 LYS 34 far 0 68 0 - 5.6-6.3 HB3 GLU 37 - HG3 LYS 34 far 0 78 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 530 from cnoeabs.peaks (1.50, 1.63, 25.32 ppm; 2.57 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HG3 LYS 34 far 0 96 0 - 8.7-14.1 HB2 LEU 29 - HG3 LYS 34 far 0 71 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 531 from cnoeabs.peaks (1.63, 1.63, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + HG3 LYS 34 OK 100 100 - 100 Peak 532 from cnoeabs.peaks (1.79, 1.63, 25.32 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 5.3-8.7 HB3 ARG 35 - HG3 LYS 34 far 0 71 0 - 5.4-7.8 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 533 from cnoeabs.peaks (1.79, 1.63, 25.32 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 5.3-8.7 HB3 ARG 35 - HG3 LYS 34 far 0 71 0 - 5.4-7.8 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 534 from cnoeabs.peaks (3.05, 1.63, 25.32 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-4.2 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HB3 ASP 30 - HG3 LYS 34 far 0 95 0 - 6.3-9.5 HB2 PHE 67 - HG3 LYS 34 far 0 95 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 535 from cnoeabs.peaks (3.06, 1.63, 25.32 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-4.2 3.7=100 HB3 ASP 30 - HG3 LYS 34 far 0 98 0 - 6.3-9.5 HB2 PHE 67 - HG3 LYS 34 far 0 89 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 537 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HD2 LYS 34 OK 100 100 100 100 1.9-4.5 6167/2.9=77, 6166/2.9=73...(35) H LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.3-4.7 6167/2.9=77, 6166/2.9=73...(37) Violated in 9 structures by 0.03 A. Peak 538 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.96: * HA LYS 34 + HD2 LYS 34 OK 90 100 90 100 2.8-4.5 486/2.9=57, 488=42...(35) HA LYS 34 + HD3 LYS 34 OK 60 100 60 100 3.8-5.0 486/2.9=57, 4.7=39...(32) HD2 PRO 33 - HD3 LYS 34 poor 16 78 20 - 2.7-6.0 HD2 PRO 33 - HD2 LYS 34 far 8 78 10 - 2.6-5.9 HD3 PRO 33 - HD2 LYS 34 far 4 83 5 - 4.3-7.1 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 4.4-7.5 Violated in 16 structures by 0.17 A. Peak 539 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 2 out of 2 assignments used, quality = 0.98: HB2 LYS 34 + HD3 LYS 34 OK 90 100 90 100 2.8-4.2 3.4=84, 2.9/542=29...(39) * HB2 LYS 34 + HD2 LYS 34 OK 85 100 85 100 2.6-4.2 3.4=84, 2.9/542=30...(39) Violated in 10 structures by 0.06 A. Peak 540 from cnoeabs.peaks (2.03, 1.79, 28.37 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 * HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.7 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.2-7.1 HA ARG 35 - HD2 LYS 34 far 0 68 0 - 5.3-8.0 HB2 GLU 37 - HD3 LYS 34 far 0 85 0 - 5.5-7.4 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 5.6-6.5 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 5.7-7.8 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 6.1-8.1 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 6.4-8.9 HA ARG 35 - HD3 LYS 34 far 0 68 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 541 from cnoeabs.peaks (1.50, 1.79, 28.37 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 29 - HD2 LYS 34 far 0 96 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 542 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.73 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HD2 LYS 34 OK 96 100 100 96 2.2-3.0 2.9=83, 2.9/550=18...(19) HG3 LYS 34 + HD3 LYS 34 OK 96 100 100 96 2.3-2.9 2.9=83, 2.9/539=19...(18) Violated in 0 structures by 0.00 A. Peak 543 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 * HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Peak 544 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Reference assignment not found: HD3 LYS 34 - HD2 LYS 34 Peak 545 from cnoeabs.peaks (3.05, 1.79, 28.37 ppm; 3.38 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 95 0 - 8.0-11.3 HB2 PHE 67 - HD2 LYS 34 far 0 95 0 - 8.6-11.9 HB2 PHE 67 - HD3 LYS 34 far 0 95 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 546 from cnoeabs.peaks (3.06, 1.79, 28.37 ppm; 3.38 A): 4 out of 8 assignments used, quality = 1.00: HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 98 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 98 0 - 8.0-11.3 HB2 PHE 67 - HD2 LYS 34 far 0 89 0 - 8.6-11.9 HB2 PHE 67 - HD3 LYS 34 far 0 89 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 547 from cnoeabs.peaks (7.31, 1.79, 28.37 ppm; 6.16 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 35 + HD2 LYS 34 OK 100 100 100 100 3.0-6.2 6179/2.9=98, 6178/2.9=98...(11) H ARG 35 + HD3 LYS 34 OK 100 100 100 100 4.7-6.3 6179/2.9=98, 6178/2.9=98...(11) H ASP 30 - HD2 LYS 34 far 0 100 0 - 8.2-13.4 H ASP 30 - HD3 LYS 34 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 548 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: H LYS 34 + HD2 LYS 34 OK 100 100 100 100 1.9-4.5 6167/2.9=77, 6166/2.9=73...(35) * H LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.3-4.7 6167/2.9=77, 6166/2.9=73...(37) Violated in 9 structures by 0.03 A. Peak 549 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.96: HA LYS 34 + HD2 LYS 34 OK 90 100 90 100 2.8-4.5 486/2.9=57, 488=42...(35) * HA LYS 34 + HD3 LYS 34 OK 60 100 60 100 3.8-5.0 486/2.9=57, 4.7=39...(32) HD2 PRO 33 - HD3 LYS 34 poor 16 78 20 - 2.7-6.0 HD2 PRO 33 - HD2 LYS 34 far 8 78 10 - 2.6-5.9 HD3 PRO 33 - HD2 LYS 34 far 4 83 5 - 4.3-7.1 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 4.4-7.5 Violated in 16 structures by 0.17 A. Peak 550 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 2 out of 2 assignments used, quality = 0.98: * HB2 LYS 34 + HD3 LYS 34 OK 90 100 90 100 2.8-4.2 3.4=84, 2.9/542=29...(39) HB2 LYS 34 + HD2 LYS 34 OK 85 100 85 100 2.6-4.2 3.4=84, 2.9/542=30...(39) Violated in 10 structures by 0.06 A. Peak 551 from cnoeabs.peaks (2.03, 1.79, 28.37 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.7 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.2-7.1 HA ARG 35 - HD2 LYS 34 far 0 68 0 - 5.3-8.0 HB2 GLU 37 - HD3 LYS 34 far 0 85 0 - 5.5-7.4 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 5.6-6.5 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 5.7-7.8 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 6.1-8.1 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 6.4-8.9 HA ARG 35 - HD3 LYS 34 far 0 68 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 552 from cnoeabs.peaks (1.50, 1.79, 28.37 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 29 - HD2 LYS 34 far 0 96 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 553 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.73 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 34 + HD2 LYS 34 OK 96 100 100 96 2.2-3.0 2.9=83, 2.9/550=18...(19) * HG3 LYS 34 + HD3 LYS 34 OK 96 100 100 96 2.3-2.9 2.9=83, 2.9/539=19...(18) Violated in 0 structures by 0.00 A. Peak 554 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Reference assignment not found: HD2 LYS 34 - HD3 LYS 34 Peak 555 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Peak 556 from cnoeabs.peaks (3.05, 1.79, 28.37 ppm; 3.38 A): 4 out of 8 assignments used, quality = 1.00: HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 95 0 - 8.0-11.3 HB2 PHE 67 - HD2 LYS 34 far 0 95 0 - 8.6-11.9 HB2 PHE 67 - HD3 LYS 34 far 0 95 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 557 from cnoeabs.peaks (3.06, 1.79, 28.37 ppm; 3.38 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 98 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 98 0 - 8.0-11.3 HB2 PHE 67 - HD2 LYS 34 far 0 89 0 - 8.6-11.9 HB2 PHE 67 - HD3 LYS 34 far 0 89 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 558 from cnoeabs.peaks (7.31, 1.79, 28.37 ppm; 6.16 A): 2 out of 4 assignments used, quality = 1.00: H ARG 35 + HD2 LYS 34 OK 100 100 100 100 3.0-6.2 6179/2.9=98, 6178/2.9=98...(11) * H ARG 35 + HD3 LYS 34 OK 100 100 100 100 4.7-6.3 6179/2.9=98, 6178/2.9=98...(11) H ASP 30 - HD2 LYS 34 far 0 100 0 - 8.2-13.4 H ASP 30 - HD3 LYS 34 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 560 from cnoeabs.peaks (4.07, 3.05, 41.80 ppm; 5.74 A): 6 out of 11 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.7-6.0 486/3.7=95, 6.2=80...(28) HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-6.2 486/3.7=95, 6.2=80...(27) HD2 PRO 33 + HE2 LYS 34 OK 76 78 100 97 3.4-6.5 ~10523=56, 527/3.7=41...(17) HD2 PRO 33 + HE3 LYS 34 OK 71 76 95 97 3.7-6.7 ~10523=56, 527/3.7=41...(17) HD3 PRO 33 + HE2 LYS 34 OK 30 83 40 92 5.0-8.0 ~10523=56, ~10807=38...(16) HD3 PRO 33 + HE3 LYS 34 OK 26 81 35 93 5.3-8.3 ~10523=56, ~10807=38...(16) HD2 PRO 33 - HB3 ASP 30 far 8 52 15 - 6.3-8.6 HA LEU 26 - HB3 ASP 30 far 4 75 5 - 5.8-9.3 HD3 PRO 33 - HB3 ASP 30 far 0 55 0 - 7.0-9.2 HA LYS 34 - HB3 ASP 30 far 0 75 0 - 7.4-10.3 HA LEU 132 - HE2 LYS 86 far 0 64 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 561 from cnoeabs.peaks (1.96, 3.05, 41.80 ppm; 4.69 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.6-5.0 4.6=100 HB2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.2-4.8 4.6=100 HB2 LYS 34 - HB3 ASP 30 far 4 75 5 - 5.4-9.0 HB2 GLU 142 - HE3 LYS 86 far 2 47 5 - 5.5-9.0 HB2 GLU 142 - HE2 LYS 86 far 2 45 5 - 5.2-8.3 QE MET 113 - HE2 LYS 86 far 0 32 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (2.03, 3.05, 41.80 ppm; 6.34 A): 4 out of 14 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-4.6 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.5 4.6=100 HB2 PRO 33 + HE2 LYS 34 OK 49 99 50 99 6.0-8.8 ~10523=81, ~10807=55...(19) HB2 PRO 33 + HE3 LYS 34 OK 24 97 25 99 5.2-8.5 ~10523=81, ~10807=55...(19) HA ARG 35 - HE3 LYS 34 poor 19 66 50 58 5.7-8.9 ~558=27, ~547=27...(5) HB2 GLU 37 - HE3 LYS 34 poor 17 83 55 38 3.6-9.4 10766/6.2=28, 29/4.6=9, ~11494=3 HA ARG 35 - HE2 LYS 34 poor 14 68 35 58 5.2-9.1 ~558=27, ~547=27...(5) HB3 GLU 37 - HE2 LYS 34 far 12 78 15 - 4.6-9.9 HA ARG 35 - HB3 ASP 30 poor 10 44 100 24 5.2-7.0 11165/10824=15, ~2480=5 HB2 GLU 37 - HE2 LYS 34 poor 10 85 30 38 4.0-9.1 10766/6.2=28, 29/4.6=9, ~11494=3 HB3 GLU 37 - HE3 LYS 34 poor 7 76 30 29 4.6-9.9 10766/6.2=26, ~11494=3 HB3 LYS 34 - HB3 ASP 30 far 4 75 5 - 7.1-10.6 HB2 PRO 33 - HB3 ASP 30 far 0 72 0 - 8.7-11.3 HB2 GLU 37 - HB3 ASP 30 far 0 57 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 563 from cnoeabs.peaks (1.50, 3.05, 41.80 ppm; 3.69 A): 3 out of 14 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-4.1 3.7=99, 2.9/572=23...(19) HG2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.0 3.7=99, 2.9/572=28...(19) HB3 LEU 29 + HB3 ASP 30 OK 31 68 80 58 3.4-6.1 6132/3.8=42, ~10922=8...(6) HB2 LEU 29 - HB3 ASP 30 poor 16 46 70 49 3.4-6.4 6131/3.8=31, ~10922=8...(6) QB ALA 135 - HE2 LYS 86 far 0 40 0 - 4.9-8.4 HG2 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.0-10.2 QB ALA 135 - HE3 LYS 86 far 0 42 0 - 6.0-8.0 HG3 LYS 85 - HE2 LYS 86 far 0 45 0 - 6.8-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 47 0 - 7.0-8.6 QB ALA 134 - HE2 LYS 86 far 0 47 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 96 0 - 8.7-15.6 QB ALA 134 - HE3 LYS 86 far 0 49 0 - 9.3-11.0 HB2 LYS 123 - HE3 LYS 34 far 0 87 0 - 9.3-15.1 HB2 LEU 29 - HE2 LYS 34 far 0 71 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 564 from cnoeabs.peaks (1.63, 3.05, 41.80 ppm; 3.98 A): 2 out of 14 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-4.2 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.2 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.3-9.5 HG3 ARG 144 - HE3 LYS 86 far 0 60 0 - 7.2-17.5 HB3 LEU 26 - HB3 ASP 30 far 0 72 0 - 7.7-11.6 HB2 LEU 87 - HE3 LYS 86 far 0 59 0 - 7.9-10.1 HB2 LEU 87 - HE2 LYS 86 far 0 57 0 - 8.0-10.1 HG2 ARG 141 - HE2 LYS 86 far 0 44 0 - 8.2-11.7 HG2 ARG 141 - HE3 LYS 86 far 0 45 0 - 8.6-12.0 HG2 ARG 144 - HE3 LYS 86 far 0 38 0 - 8.7-17.6 HG2 ARG 140 - HE2 LYS 86 far 0 37 0 - 8.8-12.3 HG3 ARG 144 - HE2 LYS 86 far 0 58 0 - 8.9-18.0 HG13 ILE 136 - HE2 LYS 86 far 0 39 0 - 9.4-13.1 HG2 ARG 140 - HE3 LYS 86 far 0 38 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 565 from cnoeabs.peaks (1.79, 3.05, 41.80 ppm; 3.17 A): 6 out of 19 assignments used, quality = 1.00: * HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.6-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 2 46 5 - 4.0-6.5 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 5.4-10.2 HB3 ARG 35 - HE2 LYS 34 far 0 71 0 - 6.3-10.4 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.2-9.1 HB3 ARG 35 - HE3 LYS 34 far 0 69 0 - 7.3-10.8 HD3 LYS 34 - HB3 ASP 30 far 0 75 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 8.2-14.1 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 83 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 566 from cnoeabs.peaks (1.79, 3.05, 41.80 ppm; 3.17 A): 6 out of 19 assignments used, quality = 1.00: HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.6-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 2 46 5 - 4.0-6.5 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 5.4-10.2 HB3 ARG 35 - HE2 LYS 34 far 0 71 0 - 6.3-10.4 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.2-9.1 HB3 ARG 35 - HE3 LYS 34 far 0 69 0 - 7.3-10.8 HD3 LYS 34 - HB3 ASP 30 far 0 75 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 8.2-14.1 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 83 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 567 from cnoeabs.peaks (3.05, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 66 66 - 100 HE3 LYS 86 + HE3 LYS 86 OK 63 63 - 100 HE2 LYS 86 + HE2 LYS 86 OK 60 60 - 100 Peak 568 from cnoeabs.peaks (3.06, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 71 71 - 100 HE3 LYS 86 + HE3 LYS 86 OK 66 66 - 100 HE2 LYS 86 + HE2 LYS 86 OK 63 63 - 100 Reference assignment not found: HE3 LYS 34 - HE2 LYS 34 Peak 571 from cnoeabs.peaks (4.07, 3.06, 41.80 ppm; 5.01 A): 4 out of 11 assignments used, quality = 1.00: HA LYS 34 + HE2 LYS 34 OK 94 99 95 100 2.7-6.0 486/3.7=84, 538/2.9=55...(27) * HA LYS 34 + HE3 LYS 34 OK 80 100 80 100 2.1-6.2 486/3.7=84, 549/2.9=55...(26) HD2 PRO 33 + HE2 LYS 34 OK 49 76 70 92 3.4-6.5 ~10523=42, 527/3.7=36...(17) HD2 PRO 33 + HE3 LYS 34 OK 44 78 60 93 3.7-6.7 ~10523=42, 527/3.7=36...(17) HD3 PRO 33 - HE2 LYS 34 poor 17 81 25 83 5.0-8.0 ~10523=42, ~10807=29...(16) HD3 PRO 33 - HE3 LYS 34 far 8 83 10 - 5.3-8.3 HA LEU 26 - HB3 ASP 30 far 4 85 5 - 5.8-9.3 HD2 PRO 33 - HB3 ASP 30 far 0 61 0 - 6.3-8.6 HD3 PRO 33 - HB3 ASP 30 far 0 65 0 - 7.0-9.2 HA LYS 34 - HB3 ASP 30 far 0 86 0 - 7.4-10.3 HA LEU 132 - HE2 LYS 86 far 0 72 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 572 from cnoeabs.peaks (1.96, 3.06, 41.80 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 34 + HE3 LYS 34 OK 99 100 100 99 2.2-4.8 4.6=64, 550/2.9=38...(25) HB2 LYS 34 + HE2 LYS 34 OK 84 99 85 99 2.6-5.0 4.6=64, 550/2.9=38...(25) HB2 GLU 142 - HE2 LYS 86 far 0 51 0 - 5.2-8.3 HB2 LYS 34 - HB3 ASP 30 far 0 86 0 - 5.4-9.0 HB2 GLU 142 - HE3 LYS 86 far 0 52 0 - 5.5-9.0 QE MET 113 - HE2 LYS 86 far 0 36 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 573 from cnoeabs.peaks (2.03, 3.06, 41.80 ppm; 5.11 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.1-4.6 4.6=100 HA ARG 35 - HB3 ASP 30 poor 16 52 30 - 5.2-7.0 HB2 GLU 37 - HE2 LYS 34 far 12 83 15 - 4.0-9.1 HB3 GLU 37 - HE3 LYS 34 far 12 78 15 - 4.6-9.9 HB2 PRO 33 - HE3 LYS 34 far 10 99 10 - 5.2-8.5 HB3 GLU 37 - HE2 LYS 34 far 8 76 10 - 4.6-9.9 HB2 GLU 37 - HE3 LYS 34 poor 6 85 25 26 3.6-9.4 10766/6.2=18, 29/4.6=7, ~11494=2 HB2 PRO 33 - HE2 LYS 34 far 5 97 5 - 6.0-8.8 HA ARG 35 - HE3 LYS 34 far 3 68 5 - 5.7-8.9 HA ARG 35 - HE2 LYS 34 far 3 66 5 - 5.2-9.1 HB3 LYS 34 - HB3 ASP 30 far 0 86 0 - 7.1-10.6 HB2 PRO 33 - HB3 ASP 30 far 0 82 0 - 8.7-11.3 HB2 GLU 37 - HB3 ASP 30 far 0 67 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 574 from cnoeabs.peaks (1.50, 3.06, 41.80 ppm; 3.39 A): 3 out of 14 assignments used, quality = 1.00: * HG2 LYS 34 + HE3 LYS 34 OK 97 100 100 97 2.1-4.0 3.7=77, 2.9/572=24...(18) HG2 LYS 34 + HE2 LYS 34 OK 96 99 100 96 2.3-4.1 3.7=77, 2.9/572=20...(18) HB3 LEU 29 + HB3 ASP 30 OK 29 78 75 50 3.4-6.1 6132/3.8=35, ~10922=6...(6) HB2 LEU 29 - HB3 ASP 30 poor 16 54 70 42 3.4-6.4 6131/3.8=26, ~10922=6...(6) QB ALA 135 - HE2 LYS 86 far 0 46 0 - 4.9-8.4 HG2 LYS 34 - HB3 ASP 30 far 0 86 0 - 6.0-10.2 QB ALA 135 - HE3 LYS 86 far 0 47 0 - 6.0-8.0 HG3 LYS 85 - HE2 LYS 86 far 0 51 0 - 6.8-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 52 0 - 7.0-8.6 QB ALA 134 - HE2 LYS 86 far 0 53 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 94 0 - 8.7-15.6 QB ALA 134 - HE3 LYS 86 far 0 54 0 - 9.3-11.0 HB2 LYS 123 - HE3 LYS 34 far 0 89 0 - 9.3-15.1 HB2 LEU 29 - HE2 LYS 34 far 0 69 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 575 from cnoeabs.peaks (1.63, 3.06, 41.80 ppm; 3.78 A): 2 out of 14 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-4.2 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 86 0 - 6.3-9.5 HG3 ARG 144 - HE3 LYS 86 far 0 66 0 - 7.2-17.5 HB3 LEU 26 - HB3 ASP 30 far 0 83 0 - 7.7-11.6 HB2 LEU 87 - HE3 LYS 86 far 0 65 0 - 7.9-10.1 HB2 LEU 87 - HE2 LYS 86 far 0 64 0 - 8.0-10.1 HG2 ARG 141 - HE2 LYS 86 far 0 49 0 - 8.2-11.7 HG2 ARG 141 - HE3 LYS 86 far 0 50 0 - 8.6-12.0 HG2 ARG 144 - HE3 LYS 86 far 0 43 0 - 8.7-17.6 HG2 ARG 140 - HE2 LYS 86 far 0 42 0 - 8.8-12.3 HG3 ARG 144 - HE2 LYS 86 far 0 65 0 - 8.9-18.0 HG13 ILE 136 - HE2 LYS 86 far 0 44 0 - 9.4-13.1 HG2 ARG 140 - HE3 LYS 86 far 0 43 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 576 from cnoeabs.peaks (1.79, 3.06, 41.80 ppm; 2.94 A): 6 out of 19 assignments used, quality = 1.00: HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.2-3.0 3.0=98, 2739/4.9=20...(34) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.6-3.0 3.0=98, 2739/4.9=20...(34) HB3 ARG 35 - HB3 ASP 30 far 0 54 0 - 4.0-6.5 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 5.4-10.2 HB3 ARG 35 - HE2 LYS 34 far 0 69 0 - 6.3-10.4 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 86 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.2-9.1 HB3 ARG 35 - HE3 LYS 34 far 0 71 0 - 7.3-10.8 HD3 LYS 34 - HB3 ASP 30 far 0 86 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 8.2-14.1 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 83 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 577 from cnoeabs.peaks (1.79, 3.06, 41.80 ppm; 2.94 A): 6 out of 19 assignments used, quality = 1.00: * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.2-3.0 3.0=98, 2739/4.9=20...(34) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.6-3.0 3.0=98, 2739/4.9=20...(34) HB3 ARG 35 - HB3 ASP 30 far 0 54 0 - 4.0-6.5 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 5.4-10.2 HB3 ARG 35 - HE2 LYS 34 far 0 69 0 - 6.3-10.4 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 86 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.2-9.1 HB3 ARG 35 - HE3 LYS 34 far 0 71 0 - 7.3-10.8 HD3 LYS 34 - HB3 ASP 30 far 0 86 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 8.2-14.1 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 83 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 578 from cnoeabs.peaks (3.05, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 77 77 - 100 HE3 LYS 86 + HE3 LYS 86 OK 69 69 - 100 HE2 LYS 86 + HE2 LYS 86 OK 67 67 - 100 Reference assignment not found: HE2 LYS 34 - HE3 LYS 34 Peak 579 from cnoeabs.peaks (3.06, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 81 81 - 100 HE3 LYS 86 + HE3 LYS 86 OK 72 72 - 100 HE2 LYS 86 + HE2 LYS 86 OK 70 70 - 100 Peak 581 from cnoeabs.peaks (7.31, 2.06, 58.74 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 35 + HA ARG 35 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 67 - HA ARG 35 far 0 83 0 - 5.3-6.4 H ASP 30 - HA ARG 35 far 0 100 0 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 582 from cnoeabs.peaks (2.06, 2.06, 58.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 35 + HA ARG 35 OK 100 100 - 100 Peak 583 from cnoeabs.peaks (1.40, 2.06, 58.74 ppm; 4.34 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 39 + HA ARG 35 OK 31 63 50 99 4.5-6.1 3.3/6252=54, 3.2/8100=43...(30) HG2 LYS 36 - HA ARG 35 far 0 99 0 - 6.7-7.8 HB2 LEU 69 - HA ARG 35 far 0 81 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 584 from cnoeabs.peaks (1.77, 2.06, 58.74 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 99 100 100 99 3.0-3.6 6266/6252=49...(27) HD2 LYS 34 - HA ARG 35 far 0 71 0 - 5.3-8.0 HD3 LYS 34 - HA ARG 35 far 0 71 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 585 from cnoeabs.peaks (1.07, 2.06, 58.74 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 QD2 LEU 26 - HA ARG 35 far 10 100 10 - 5.3-7.6 Violated in 0 structures by 0.00 A. Peak 586 from cnoeabs.peaks (0.96, 2.06, 58.74 ppm; 5.24 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.0-4.2 3.9=100 QD1 LEU 29 + HA ARG 35 OK 80 100 90 89 3.6-7.2 11472/8100=36...(13) HB2 LEU 39 + HA ARG 35 OK 79 83 95 100 4.5-6.3 3.3/6252=74, 3.2/8100=63...(27) QD1 LEU 116 - HA ARG 35 far 0 60 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 589 from cnoeabs.peaks (7.19, 2.06, 58.74 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + HA ARG 35 OK 100 100 100 100 3.4-3.6 3.6=100 H GLU 37 + HA ARG 35 OK 64 65 100 98 4.1-4.5 3.9/6195=71, 3.6/6234=56...(11) QD TYR 27 - HA ARG 35 far 14 95 15 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 591 from cnoeabs.peaks (2.73, 2.06, 58.74 ppm; 6.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 38 + HA ARG 35 OK 100 100 100 100 2.9-5.3 2.6/9777=89...(12) HB3 ASP 40 - HA ARG 35 far 0 71 0 - 7.6-8.6 HB3 TYR 70 - HA ARG 35 far 0 100 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 592 from cnoeabs.peaks (3.32, 2.06, 58.74 ppm; 6.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HA ARG 35 OK 100 100 100 100 2.7-4.8 2.6/9777=89, 1.8/591=85...(10) Violated in 0 structures by 0.00 A. Peak 593 from cnoeabs.peaks (7.31, 1.40, 30.17 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.1-3.1 3.6=100 H ASP 30 + HB2 ARG 35 OK 58 100 95 61 3.6-5.7 602/1.8=27, 6135/2.9=21...(9) H PHE 67 - HB2 ARG 35 far 0 83 0 - 5.4-7.6 Violated in 0 structures by 0.00 A. Peak 594 from cnoeabs.peaks (2.06, 1.40, 30.17 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 34 - HB2 ARG 35 far 3 68 5 - 5.7-7.3 HB2 PRO 33 - HB2 ARG 35 far 0 87 0 - 6.6-9.0 HB2 LEU 26 - HB2 ARG 35 far 0 92 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 595 from cnoeabs.peaks (1.40, 1.40, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 35 + HB2 ARG 35 OK 100 100 - 100 Peak 596 from cnoeabs.peaks (1.77, 1.40, 30.17 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 39 + HB2 ARG 35 OK 39 100 40 99 4.4-5.7 ~8111=33, 584/3.0=26...(37) HD2 LYS 34 - HB2 ARG 35 far 4 71 5 - 4.7-9.1 HD3 LYS 34 - HB2 ARG 35 far 0 71 0 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 597 from cnoeabs.peaks (1.07, 1.40, 30.17 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 26 + HB2 ARG 35 OK 80 100 100 81 5.4-7.5 10574/10977=51...(8) Violated in 0 structures by 0.00 A. Peak 598 from cnoeabs.peaks (0.96, 1.40, 30.17 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB2 ARG 35 OK 98 100 100 98 3.7-6.6 11472/10977=36...(21) HB2 LEU 39 + HB2 ARG 35 OK 83 83 100 100 5.9-7.7 ~8111=75, ~6252=68...(43) QD1 LEU 116 - HB2 ARG 35 far 0 60 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 601 from cnoeabs.peaks (7.19, 1.40, 30.17 ppm; 5.32 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HB2 ARG 35 OK 100 100 100 100 2.5-4.3 4.3=100 H GLU 37 + HB2 ARG 35 OK 62 65 100 95 4.8-6.2 6215/3.0=47, 3.9/6196=39...(10) QD TYR 27 + HB2 ARG 35 OK 36 95 60 63 2.9-7.6 610/1.8=19, 10880/2.9=15...(10) Violated in 0 structures by 0.00 A. Peak 602 from cnoeabs.peaks (7.31, 1.77, 30.17 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.1-3.6 3.6=100 H ASP 30 + HB3 ARG 35 OK 57 100 95 60 3.8-5.4 593/1.8=29, 6135/2.9=21...(8) H PHE 67 - HB3 ARG 35 poor 17 83 20 - 4.9-7.8 Violated in 0 structures by 0.00 A. Peak 603 from cnoeabs.peaks (2.06, 1.77, 30.17 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 34 - HB3 ARG 35 far 0 68 0 - 5.8-7.4 HB2 LEU 26 - HB3 ARG 35 far 0 92 0 - 6.1-9.9 HB2 PRO 33 - HB3 ARG 35 far 0 87 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 604 from cnoeabs.peaks (1.40, 1.77, 30.17 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 39 - HB3 ARG 35 far 3 63 5 - 4.5-6.8 HG2 LYS 36 - HB3 ARG 35 far 0 99 0 - 5.0-7.9 HG2 LYS 24 - HB3 ARG 35 far 0 99 0 - 8.2-13.1 HB2 LEU 69 - HB3 ARG 35 far 0 81 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 605 from cnoeabs.peaks (1.77, 1.77, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 35 + HB3 ARG 35 OK 100 100 - 100 Peak 606 from cnoeabs.peaks (1.07, 1.77, 30.17 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 26 + HB3 ARG 35 OK 67 100 80 84 5.1-8.6 10574/857=44, 597/1.8=38...(10) Violated in 0 structures by 0.00 A. Peak 607 from cnoeabs.peaks (0.96, 1.77, 30.17 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB3 ARG 35 OK 97 100 100 97 2.2-6.8 11472/857=33, 598/1.8=30...(17) HB2 LEU 39 + HB3 ARG 35 OK 79 83 95 100 4.6-8.2 ~8111=75, ~6252=68...(46) QD1 LEU 116 - HB3 ARG 35 far 0 60 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 610 from cnoeabs.peaks (7.19, 1.77, 30.17 ppm; 5.76 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HB3 ARG 35 OK 100 100 100 100 2.1-4.0 4.3=100 H GLU 37 + HB3 ARG 35 OK 64 65 100 97 4.5-5.8 3.9/6197=87, 6215/3.0=50...(5) QD TYR 27 + HB3 ARG 35 OK 58 95 90 68 3.4-7.2 ~4791=26, 3.7/10807=21...(8) Violated in 0 structures by 0.00 A. Peak 612 from cnoeabs.peaks (2.06, 1.07, 26.58 ppm; 3.93 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 LEU 26 + QD2 LEU 26 OK 89 89 100 100 2.2-3.2 3.1=100 HB2 LEU 26 - HG2 ARG 35 far 0 92 0 - 5.2-9.6 HA ARG 35 - QD2 LEU 26 far 0 99 0 - 5.3-7.6 HB3 LYS 34 - HG2 ARG 35 far 0 68 0 - 6.4-8.7 HB2 PRO 33 - HG2 ARG 35 far 0 87 0 - 6.4-10.0 HB3 GLN 62 - QD2 LEU 26 far 0 94 0 - 6.6-11.5 HG3 PRO 98 - QD2 LEU 26 far 0 99 0 - 8.8-14.1 HB3 LYS 34 - QD2 LEU 26 far 0 65 0 - 9.5-12.1 HG2 PRO 98 - QD2 LEU 26 far 0 93 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 613 from cnoeabs.peaks (1.40, 1.07, 26.58 ppm; 3.67 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 39 - QD2 LEU 26 far 6 60 10 - 3.6-6.4 HG2 LYS 36 - HG2 ARG 35 far 5 99 5 - 4.0-8.8 HB3 LEU 39 - HG2 ARG 35 far 0 63 0 - 4.7-8.2 HB2 ARG 35 - QD2 LEU 26 far 0 99 0 - 5.4-7.5 HB2 LEU 69 - QD2 LEU 26 far 0 78 0 - 5.5-7.5 HG LEU 116 - QD2 LEU 26 far 0 99 0 - 5.7-8.0 HG2 LYS 24 - QD2 LEU 26 far 0 97 0 - 7.1-9.6 HG2 LYS 36 - QD2 LEU 26 far 0 97 0 - 8.3-10.8 HG2 LYS 24 - HG2 ARG 35 far 0 99 0 - 8.5-13.2 HB2 LEU 69 - HG2 ARG 35 far 0 81 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 614 from cnoeabs.peaks (1.77, 1.07, 26.58 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 - HG2 ARG 35 poor 20 100 20 - 3.6-6.2 HG LEU 39 - QD2 LEU 26 far 10 98 10 - 3.6-5.8 HG2 PRO 57 - QD2 LEU 26 far 4 87 5 - 4.2-7.2 HD2 LYS 34 - HG2 ARG 35 far 0 71 0 - 5.0-10.6 HB3 ARG 35 - QD2 LEU 26 far 0 99 0 - 5.1-8.6 HD3 LYS 34 - HG2 ARG 35 far 0 71 0 - 6.7-10.4 HB3 MET 59 - QD2 LEU 26 far 0 95 0 - 6.8-9.8 HG LEU 95 - QD2 LEU 26 far 0 96 0 - 7.4-9.4 HB3 ARG 55 - QD2 LEU 26 far 0 97 0 - 7.8-10.4 HG LEU 95 - HG2 ARG 35 far 0 98 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 615 from cnoeabs.peaks (1.07, 1.07, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HG2 ARG 35 OK 100 100 - 100 QD2 LEU 26 + QD2 LEU 26 OK 98 98 - 100 Peak 616 from cnoeabs.peaks (0.96, 1.07, 26.58 ppm; 3.00 A): 3 out of 9 assignments used, quality = 1.00: * HG3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + QD2 LEU 26 OK 92 99 95 98 1.8-4.2 8075/2.1=59, 8060/276=31...(28) QD1 LEU 29 + HG2 ARG 35 OK 28 100 50 55 3.0-6.2 11472/8111=10...(16) HB2 LEU 39 - QD2 LEU 26 far 12 80 15 - 3.5-6.1 HG3 ARG 35 - QD2 LEU 26 far 5 99 5 - 3.6-8.2 QD1 LEU 116 - QD2 LEU 26 far 0 57 0 - 4.6-6.4 HB2 LEU 39 - HG2 ARG 35 far 0 83 0 - 5.1-8.6 QD1 LEU 116 - HG2 ARG 35 far 0 60 0 - 8.1-11.2 QG2 THR 51 - QD2 LEU 26 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (2.06, 0.96, 26.58 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.0-4.2 3.9=100 HB3 LYS 34 + HG3 ARG 35 OK 40 68 65 91 5.5-8.1 4.6/6188=90 HB2 LEU 26 + HG3 ARG 35 OK 29 92 50 62 5.4-10.5 ~597=23, ~606=21...(7) HB2 PRO 33 - HG3 ARG 35 poor 12 87 30 47 6.2-10.1 ~10606=30, ~10992=12...(4) Violated in 0 structures by 0.00 A. Peak 622 from cnoeabs.peaks (1.40, 0.96, 26.58 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 39 + HG3 ARG 35 OK 31 63 50 100 3.6-8.3 ~8111=75, ~8111=40...(33) HG2 LYS 36 + HG3 ARG 35 OK 31 99 35 89 4.9-8.7 4.6/6199=53, ~10728=38...(9) HG2 LYS 24 - HG3 ARG 35 far 0 99 0 - 8.4-13.7 HB2 LEU 69 - HG3 ARG 35 far 0 81 0 - 8.5-13.1 HG LEU 116 - HG3 ARG 35 far 0 100 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 623 from cnoeabs.peaks (1.77, 0.96, 26.58 ppm; 6.59 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG3 ARG 35 OK 100 100 100 100 2.7-6.3 ~8111=95, ~10977=50...(30) HD2 LYS 34 - HG3 ARG 35 poor 14 71 20 - 4.4-10.2 HD3 LYS 34 - HG3 ARG 35 poor 14 71 20 - 6.1-10.2 HG LEU 95 - HG3 ARG 35 far 0 98 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 624 from cnoeabs.peaks (1.07, 0.96, 26.58 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 - HG3 ARG 35 far 10 100 10 - 3.6-8.2 Violated in 0 structures by 0.00 A. Peak 625 from cnoeabs.peaks (0.96, 0.96, 26.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 35 + HG3 ARG 35 OK 100 100 - 100 Peak 647 from cnoeabs.peaks (7.19, 3.87, 59.28 ppm; 4.11 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HA LYS 36 OK 100 100 100 100 2.8-2.9 2.8=100 QD TYR 27 + HA LYS 36 OK 79 95 85 99 2.6-5.6 2.2/11205=56...(31) H GLU 37 + HA LYS 36 OK 65 65 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 648 from cnoeabs.peaks (3.87, 3.87, 59.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HA LYS 36 OK 100 100 - 100 Peak 649 from cnoeabs.peaks (1.87, 3.87, 59.28 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HA LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 28 - HA LYS 36 far 0 90 0 - 7.6-12.1 HB2 LYS 24 - HA LYS 36 far 0 65 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 650 from cnoeabs.peaks (2.09, 3.87, 59.28 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LEU 26 - HA LYS 36 far 0 87 0 - 5.7-7.7 HG2 PRO 33 - HA LYS 36 far 0 98 0 - 9.0-9.8 HG3 PRO 33 - HA LYS 36 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 651 from cnoeabs.peaks (1.41, 3.87, 59.28 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.7-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 44 99 45 98 3.9-5.7 6185/11235=46, ~6197=42...(20) HG2 LYS 24 - HA LYS 36 far 0 100 0 - 8.2-12.3 Violated in 8 structures by 0.00 A. Peak 652 from cnoeabs.peaks (1.59, 3.87, 59.28 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.9-3.6 3.8=100 HB2 LEU 66 - HA LYS 36 far 0 76 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 653 from cnoeabs.peaks (1.73, 3.87, 59.28 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.9-4.4 1.8/654=74, 707/3.0=71...(30) HG LEU 66 - HA LYS 36 far 0 99 0 - 9.2-10.5 Violated in 12 structures by 0.07 A. Peak 654 from cnoeabs.peaks (1.82, 3.87, 59.28 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 4.1-4.5 1.8/653=78, 717=74...(29) HD2 LYS 34 - HA LYS 36 far 0 60 0 - 8.2-10.8 HB3 LYS 24 - HA LYS 36 far 0 73 0 - 8.8-11.3 HD3 LYS 34 - HA LYS 36 far 0 60 0 - 9.8-11.1 Violated in 19 structures by 0.29 A. Peak 655 from cnoeabs.peaks (3.02, 3.87, 59.28 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.5-6.3 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.7-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 85 100 85 100 3.2-8.0 11671/11235=90, ~6198=66...(10) HB2 PHE 67 + HA LYS 36 OK 58 68 95 90 5.8-8.3 4.4/9804=64...(11) HB3 HIS 14 - HA LYS 36 far 0 73 0 - 8.8-26.1 Violated in 0 structures by 0.00 A. Peak 656 from cnoeabs.peaks (3.01, 3.87, 59.28 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.7-6.3 6.4=100 HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.5-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 85 100 85 100 3.2-8.0 11671/11235=90, ~6198=66...(10) HB2 PHE 67 + HA LYS 36 OK 56 65 95 90 5.8-8.3 4.4/9804=64...(11) HB3 HIS 14 - HA LYS 36 far 0 76 0 - 8.8-26.1 Violated in 0 structures by 0.00 A. Peak 657 from cnoeabs.peaks (7.21, 3.87, 59.28 ppm; 3.65 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HA LYS 36 OK 100 100 100 100 3.5-3.5 3.6=100 QD TYR 27 + HA LYS 36 OK 76 93 85 95 2.6-5.6 2.2/11205=42...(28) H LYS 36 + HA LYS 36 OK 65 65 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 658 from cnoeabs.peaks (8.27, 3.87, 59.28 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 39 + HA LYS 36 OK 100 100 100 100 3.7-4.1 6253=100, 6267/8104=71...(14) H ASP 32 - HA LYS 36 far 0 97 0 - 6.1-8.6 H GLN 25 - HA LYS 36 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 659 from cnoeabs.peaks (0.98, 3.87, 59.28 ppm; 4.84 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HA LYS 36 OK 99 100 100 99 2.5-4.7 3.2/8104=72, 1.8/660=68...(15) HG3 ARG 35 + HA LYS 36 OK 53 83 65 99 2.9-6.4 4.5/11235=53, ~6197=44...(22) QD1 LEU 29 - HA LYS 36 far 13 85 15 - 5.4-7.8 QD2 LEU 116 - HA LYS 36 far 0 63 0 - 8.1-9.4 QD1 LEU 116 - HA LYS 36 far 0 98 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 660 from cnoeabs.peaks (1.38, 3.87, 59.28 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.99: * HB3 LEU 39 + HA LYS 36 OK 99 100 100 99 2.6-4.8 3.2/8104=65, 3.3/6253=58...(18) HB2 ARG 35 + HA LYS 36 OK 28 63 45 99 3.9-5.7 3.6/11235=55, ~6197=52...(21) Violated in 1 structures by 0.00 A. Peak 661 from cnoeabs.peaks (7.19, 1.87, 32.16 ppm; 3.90 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.1-3.6 6203=100, 6204/1.8=89...(12) QD TYR 27 + HB2 LYS 36 OK 75 95 80 100 2.0-5.8 3.7/10970=44, ~9779=30...(28) H GLU 37 + HB2 LYS 36 OK 64 65 100 98 2.9-3.9 4.5=63, 3.9/6203=56...(11) HE3 TRP 88 - HB3 LYS 76 far 0 62 0 - 7.3-8.7 HE3 TRP 88 - HB3 LYS 93 far 0 58 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 662 from cnoeabs.peaks (3.87, 1.87, 32.16 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 72 - HB3 LYS 76 far 0 51 0 - 5.4-6.2 HD3 PRO 98 - HB3 LYS 93 far 0 33 0 - 8.6-11.3 HA LEU 72 - HB3 LYS 93 far 0 47 0 - 8.7-10.1 HB2 SER 127 - HB3 LYS 76 far 0 40 0 - 8.7-11.9 HA ALA 104 - HB3 LYS 93 far 0 32 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 663 from cnoeabs.peaks (1.87, 1.87, 32.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB2 LYS 36 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 93 93 - 100 HB2 LYS 48 + HB2 LYS 48 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 58 58 - 100 HB3 LYS 93 + HB3 LYS 93 OK 50 50 - 100 Peak 664 from cnoeabs.peaks (2.09, 1.87, 32.16 ppm; 2.94 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 - HB2 LYS 48 far 0 71 0 - 5.1-9.1 HD2 ARG 49 - HB3 LYS 48 far 0 72 0 - 5.8-8.9 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 6.0-6.7 HG2 PRO 33 - HB2 LYS 36 far 0 98 0 - 6.5-9.8 HG3 PRO 33 - HB2 LYS 36 far 0 100 0 - 6.8-10.5 HB2 LEU 26 - HB2 LYS 36 far 0 87 0 - 7.1-9.6 HG2 PRO 118 - HB3 LYS 48 far 0 92 0 - 8.5-11.2 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 8.9-11.4 HG2 GLU 122 - HB3 LYS 48 far 0 85 0 - 9.4-12.1 HG2 GLU 122 - HB2 LYS 48 far 0 83 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 665 from cnoeabs.peaks (1.41, 1.87, 32.16 ppm; 3.39 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 64 64 100 100 2.6-3.0 2.9=100 HB2 ARG 35 - HB2 LYS 36 far 0 99 0 - 4.3-7.3 HG2 ARG 49 - HB3 LYS 48 far 0 61 0 - 4.3-7.2 HG2 ARG 49 - HB2 LYS 48 far 0 60 0 - 4.5-7.3 HG12 ILE 91 - HB3 LYS 76 far 0 60 0 - 5.4-7.0 HG12 ILE 91 - HB3 LYS 93 far 0 55 0 - 6.5-8.3 HG2 LYS 24 - HB2 LYS 36 far 0 100 0 - 8.5-12.6 HG2 LYS 86 - HB3 LYS 76 far 0 49 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 666 from cnoeabs.peaks (1.59, 1.87, 32.16 ppm; 3.40 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 LYS 48 + HB3 LYS 48 OK 90 90 100 100 2.2-2.8 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 89 89 100 100 2.7-3.0 2.9=100 HB2 LEU 87 + HB3 LYS 76 OK 34 47 75 97 2.9-6.0 ~10772=27, ~11145=26...(29) HG3 ARG 49 - HB3 LYS 48 poor 17 70 40 60 3.5-8.1 1274/4.3=22, 3493/3.8=11...(14) HG3 ARG 49 - HB2 LYS 48 poor 16 69 40 59 3.3-7.9 1274/4.3=22, 3493/3.8=11...(13) HD3 LYS 85 - HB3 LYS 76 far 5 52 10 - 3.6-8.2 HD2 LYS 85 - HB3 LYS 76 far 2 38 5 - 3.8-8.5 HB2 LEU 97 - HB3 LYS 93 far 0 58 0 - 6.7-9.7 HB2 LEU 126 - HB3 LYS 76 far 0 42 0 - 7.7-10.1 HB2 LEU 79 - HB3 LYS 76 far 0 69 0 - 7.9-9.1 HB2 LEU 87 - HB3 LYS 93 far 0 44 0 - 8.8-10.5 HG LEU 108 - HB3 LYS 93 far 0 55 0 - 9.6-10.6 HG3 ARG 109 - HB3 LYS 76 far 0 58 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 667 from cnoeabs.peaks (1.73, 1.87, 32.16 ppm; 3.31 A): 1 out of 10 assignments used, quality = 1.00: * HD2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.1-3.4 707=90, 710/3.0=59...(26) HG3 ARG 89 - HB3 LYS 93 poor 16 62 25 - 3.8-7.6 HB3 GLU 81 - HB3 LYS 76 poor 15 68 40 54 3.4-5.7 11010/8801=23, 707=16...(5) HB2 GLU 81 - HB3 LYS 76 far 3 67 5 - 4.2-6.5 HB2 ARG 49 - HB3 LYS 48 far 0 89 0 - 5.6-7.2 HB2 ARG 49 - HB2 LYS 48 far 0 88 0 - 5.6-7.0 HG LEU 95 - HB3 LYS 93 far 0 35 0 - 6.0-8.8 HB3 LEU 95 - HB3 LYS 93 far 0 32 0 - 6.3-8.8 HG3 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.2-12.5 HB ILE 83 - HB3 LYS 76 far 0 49 0 - 8.7-10.0 Violated in 9 structures by 0.02 A. Peak 668 from cnoeabs.peaks (1.82, 1.87, 32.16 ppm; 4.11 A): 2 out of 11 assignments used, quality = 1.00: * HD3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.1-4.1 3.6=100 HB2 LYS 93 + HB3 LYS 93 OK 45 45 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB3 LYS 76 far 0 61 0 - 6.3-7.6 HB3 LEU 126 - HB3 LYS 76 far 0 52 0 - 7.1-9.4 HB3 LEU 72 - HB3 LYS 93 far 0 57 0 - 7.4-8.8 HD2 LYS 34 - HB2 LYS 36 far 0 60 0 - 7.7-11.0 HB VAL 80 - HB3 LYS 76 far 0 69 0 - 8.2-9.7 HB3 LYS 24 - HB2 LYS 36 far 0 73 0 - 8.3-12.4 HD3 LYS 34 - HB2 LYS 36 far 0 60 0 - 8.3-11.7 HB3 MET 68 - HB3 LYS 93 far 0 65 0 - 9.8-11.3 HB2 MET 11 - HB3 LYS 48 far 0 92 0 - 9.9-40.1 Violated in 0 structures by 0.00 A. Peak 671 from cnoeabs.peaks (7.21, 1.87, 32.16 ppm; 3.54 A): 3 out of 7 assignments used, quality = 1.00: * H GLU 37 + HB2 LYS 36 OK 100 100 100 100 2.9-3.9 6218=100, 6219/1.8=60...(11) QD TYR 27 + HB2 LYS 36 OK 69 93 75 99 2.0-5.8 3.7/10970=36, 682/1.8=24...(27) H LYS 36 + HB2 LYS 36 OK 64 65 100 97 2.1-3.6 3.9=72, 3.9/6218=44...(11) QD PHE 45 - HB3 LYS 48 far 14 92 15 - 3.2-6.5 QD PHE 45 - HB2 LYS 48 far 5 90 5 - 4.0-7.1 HE3 TRP 88 - HB3 LYS 76 far 0 58 0 - 7.3-8.7 HE3 TRP 88 - HB3 LYS 93 far 0 54 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 672 from cnoeabs.peaks (7.19, 2.09, 32.16 ppm; 4.12 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.6-3.1 3.9=100 QD TYR 27 + HB3 LYS 36 OK 94 95 100 100 2.0-4.5 3.7/10971=40, ~9779=34...(40) H GLU 37 + HB3 LYS 36 OK 65 65 100 99 3.9-4.2 4.5=75, 3.9/6204=61...(14) Violated in 0 structures by 0.00 A. Peak 673 from cnoeabs.peaks (3.87, 2.09, 32.16 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 SER 127 - HB2 PRO 129 far 0 44 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 674 from cnoeabs.peaks (1.87, 2.09, 32.16 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HB3 LYS 36 far 0 90 0 - 6.2-11.4 HB2 LYS 24 - HB3 LYS 36 far 0 65 0 - 7.7-11.4 Violated in 0 structures by 0.00 A. Peak 675 from cnoeabs.peaks (2.09, 2.09, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 36 + HB3 LYS 36 OK 100 100 - 100 HB2 PRO 129 + HB2 PRO 129 OK 66 66 - 100 Peak 676 from cnoeabs.peaks (1.41, 2.09, 32.16 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 ARG 35 + HB3 LYS 36 OK 39 99 45 87 3.9-6.5 4.3/6204=52...(12) HG2 LYS 24 - HB3 LYS 36 far 0 100 0 - 7.2-11.5 Violated in 0 structures by 0.00 A. Peak 677 from cnoeabs.peaks (1.59, 2.09, 32.16 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 79 - HB2 PRO 129 far 0 76 0 - 9.4-11.6 HB2 LEU 66 - HB3 LYS 36 far 0 76 0 - 9.6-10.7 HG3 ARG 49 - HB2 PRO 129 far 0 54 0 - 9.7-14.1 HB2 LEU 126 - HB2 PRO 129 far 0 46 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 678 from cnoeabs.peaks (1.73, 2.09, 32.16 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.0-4.0 3.6=100 Violated in 4 structures by 0.03 A. Peak 679 from cnoeabs.peaks (1.82, 2.09, 32.16 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.1-4.1 719=100, ~707=51...(28) HB3 LYS 24 - HB3 LYS 36 far 0 73 0 - 7.1-10.7 HD2 LYS 34 - HB3 LYS 36 far 0 60 0 - 7.9-11.0 HB VAL 80 - HB2 PRO 129 far 0 75 0 - 9.4-10.4 HD3 LYS 34 - HB3 LYS 36 far 0 60 0 - 9.4-11.1 Violated in 7 structures by 0.16 A. Peak 680 from cnoeabs.peaks (3.02, 2.09, 32.16 ppm; 6.66 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=100 HD3 ARG 35 + HB3 LYS 36 OK 82 100 85 97 3.4-8.4 11671/10784=83...(9) HB3 ASN 128 + HB2 PRO 129 OK 38 38 100 100 5.4-5.9 ~9526=88, ~10274=88...(39) HB2 PHE 67 - HB3 LYS 36 far 7 68 10 - 7.4-9.4 HB3 HIS 14 - HB3 LYS 36 far 0 73 0 - 9.2-27.4 Violated in 0 structures by 0.00 A. Peak 681 from cnoeabs.peaks (3.01, 2.09, 32.16 ppm; 6.66 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=100 HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=100 HD3 ARG 35 + HB3 LYS 36 OK 82 100 85 97 3.4-8.4 11671/10784=83...(9) HB3 ASN 128 + HB2 PRO 129 OK 40 40 100 100 5.4-5.9 ~9526=88, ~10274=88...(39) HB2 PHE 67 - HB3 LYS 36 far 7 65 10 - 7.4-9.4 HB3 HIS 14 - HB3 LYS 36 far 0 76 0 - 9.2-27.4 Violated in 0 structures by 0.00 A. Peak 682 from cnoeabs.peaks (7.21, 2.09, 32.16 ppm; 3.73 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HB3 LYS 36 OK 100 100 100 100 3.9-4.2 6219=82, 6218/1.8=82...(14) QD TYR 27 + HB3 LYS 36 OK 93 93 100 99 2.0-4.5 3.7/10971=32, ~9779=27...(39) H LYS 36 + HB3 LYS 36 OK 65 65 100 99 2.6-3.1 3.9=85, 6203/1.8=46...(14) Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (7.19, 1.41, 25.32 ppm; 4.90 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.2-4.6 4.6=100 QD TYR 27 + HG2 LYS 36 OK 80 95 85 100 3.0-6.4 ~9779=63, 2.2/10777=59...(32) H GLU 37 + HG2 LYS 36 OK 65 65 100 100 3.6-4.7 6221/1.8=48, 6218/3.0=47...(23) Violated in 0 structures by 0.00 A. Peak 684 from cnoeabs.peaks (3.87, 1.41, 25.32 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.7-4.2 3.8=100 Violated in 17 structures by 0.07 A. Peak 685 from cnoeabs.peaks (1.87, 1.41, 25.32 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-2.6 3.0=100 HB3 GLU 28 - HG2 LYS 36 far 0 90 0 - 7.5-13.7 HB2 LYS 24 - HG2 LYS 36 far 0 65 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 686 from cnoeabs.peaks (2.09, 1.41, 25.32 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 PRO 33 - HG2 LYS 36 far 0 98 0 - 6.7-9.1 HG3 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.8-9.4 HB2 LEU 26 - HG2 LYS 36 far 0 87 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 687 from cnoeabs.peaks (1.41, 1.41, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 36 + HG2 LYS 36 OK 100 100 - 100 Peak 688 from cnoeabs.peaks (1.59, 1.41, 25.32 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 689 from cnoeabs.peaks (1.73, 1.41, 25.32 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 690 from cnoeabs.peaks (1.82, 1.41, 25.32 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.6-3.0 2.9=100 HD2 LYS 34 - HG2 LYS 36 far 0 60 0 - 7.1-11.2 HD3 LYS 34 - HG2 LYS 36 far 0 60 0 - 8.3-11.6 HB3 LYS 24 - HG2 LYS 36 far 0 73 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 691 from cnoeabs.peaks (3.02, 1.41, 25.32 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=100 HD3 ARG 35 - HG2 LYS 36 far 0 100 0 - 5.3-10.2 HB2 PHE 67 - HG2 LYS 36 far 0 68 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 692 from cnoeabs.peaks (3.01, 1.41, 25.32 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=100 HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=100 HD3 ARG 35 - HG2 LYS 36 far 0 100 0 - 5.3-10.2 HB2 PHE 67 - HG2 LYS 36 far 0 65 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (7.21, 1.41, 25.32 ppm; 4.31 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HG2 LYS 36 OK 100 100 100 100 3.6-4.7 6218/3.0=78, 6221/1.8=76...(24) QD TYR 27 + HG2 LYS 36 OK 70 93 75 100 3.0-6.4 ~9779=50, 2.2/10777=43...(33) H LYS 36 + HG2 LYS 36 OK 65 65 100 100 3.2-4.6 4.6=82, 6206/1.8=46...(21) Violated in 0 structures by 0.00 A. Peak 694 from cnoeabs.peaks (7.19, 1.59, 25.32 ppm; 5.26 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.6-4.3 4.6=100 QD TYR 27 + HG3 LYS 36 OK 80 95 85 100 3.0-6.6 2.2/9779=92...(30) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 1.9-3.8 3.9/6206=80, 4.4/9800=56...(20) Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (3.87, 1.59, 25.32 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.9-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from cnoeabs.peaks (1.87, 1.59, 25.32 ppm; 3.45 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.2-2.8 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.7-3.0 2.9=100 HB3 GLU 28 - HG3 LYS 36 far 0 90 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 697 from cnoeabs.peaks (2.09, 1.59, 25.32 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 49 - HG3 LYS 48 far 4 75 5 - 4.4-9.0 HG2 PRO 33 - HG3 LYS 36 far 0 98 0 - 5.9-9.5 HG3 PRO 33 - HG3 LYS 36 far 0 100 0 - 6.4-10.0 HG2 PRO 118 - HG3 LYS 48 far 0 95 0 - 7.7-11.6 HG2 GLU 122 - HG3 LYS 48 far 0 87 0 - 8.0-13.8 HB2 LEU 26 - HG3 LYS 36 far 0 87 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 698 from cnoeabs.peaks (1.41, 1.59, 25.32 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 - HG3 LYS 48 poor 16 63 25 - 2.7-7.7 HB2 ARG 35 - HG3 LYS 36 far 0 99 0 - 3.8-8.2 HG2 LYS 24 - HG3 LYS 36 far 0 100 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 699 from cnoeabs.peaks (1.59, 1.59, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HG3 LYS 36 OK 100 100 - 100 HG3 LYS 48 + HG3 LYS 48 OK 93 93 - 100 Peak 700 from cnoeabs.peaks (1.73, 1.59, 25.32 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 49 + HG3 LYS 48 OK 52 92 60 95 3.1-8.4 6464/4.9=61, 1.8/1261=23...(27) Violated in 0 structures by 0.00 A. Peak 701 from cnoeabs.peaks (1.82, 1.59, 25.32 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 60 0 - 5.7-11.1 HD3 LYS 34 - HG3 LYS 36 far 0 60 0 - 7.1-11.1 HB3 LYS 24 - HG3 LYS 36 far 0 73 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 702 from cnoeabs.peaks (3.02, 1.59, 25.32 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=100 HD3 ARG 35 - HG3 LYS 36 far 15 100 15 - 4.6-9.9 HB2 PHE 67 - HG3 LYS 36 far 0 68 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 703 from cnoeabs.peaks (3.01, 1.59, 25.32 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=100 HD3 ARG 35 - HG3 LYS 36 far 15 100 15 - 4.6-9.9 HB2 PHE 67 - HG3 LYS 36 far 0 65 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 704 from cnoeabs.peaks (7.21, 1.59, 25.32 ppm; 4.37 A): 4 out of 4 assignments used, quality = 1.00: * H GLU 37 + HG3 LYS 36 OK 100 100 100 100 1.9-3.8 6221=100, 6218/3.0=79...(20) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 1.6-4.3 4.6=86, 3.9/6221=52...(15) QD PHE 45 + HG3 LYS 48 OK 56 94 60 99 3.6-6.8 3.1/10469=50, ~8186=35...(24) QD TYR 27 + HG3 LYS 36 OK 51 93 55 100 3.0-6.6 2.2/9779=72, ~10777=36...(30) Violated in 0 structures by 0.00 A. Peak 705 from cnoeabs.peaks (7.19, 1.73, 28.90 ppm; 5.01 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-4.2 6207=100, 6208/1.8=100...(22) QD TYR 27 + HD2 LYS 36 OK 80 95 85 100 3.0-7.1 ~9779=52, ~11490=51...(20) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 1.9-4.3 3.6/653=76, 3.9/6207=74...(15) HE3 TRP 88 - HB3 GLU 81 far 0 87 0 - 9.4-11.5 HE3 TRP 88 - HB2 GLU 81 far 0 85 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 706 from cnoeabs.peaks (3.87, 1.73, 28.90 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 3.9-4.4 5.3=100 HB2 SER 127 - HB2 GLU 81 poor 14 57 100 24 4.7-7.3 10265/8784=22 HB2 SER 127 - HB3 GLU 81 lone 7 60 70 17 6.0-8.6 10265/8784=15 HA LEU 72 - HB3 GLU 81 far 0 74 0 - 9.1-11.5 HA LEU 72 - HB2 GLU 81 far 0 71 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 707 from cnoeabs.peaks (1.87, 1.73, 28.90 ppm; 2.94 A): 1 out of 7 assignments used, quality = 0.99: * HB2 LYS 36 + HD2 LYS 36 OK 99 100 100 99 2.1-3.4 667=61, 3.0/710=47...(26) HB3 LYS 76 - HB3 GLU 81 poor 11 83 30 44 3.4-5.7 8801/11010=17, 2595=10...(7) HB3 LYS 76 - HB2 GLU 81 far 0 80 0 - 4.2-6.5 HB3 LYS 85 - HB3 GLU 81 far 0 89 0 - 4.9-7.8 HB3 LYS 85 - HB2 GLU 81 far 0 86 0 - 6.6-8.2 HB3 GLU 28 - HD2 LYS 36 far 0 90 0 - 6.8-12.8 HB2 LYS 24 - HD2 LYS 36 far 0 65 0 - 8.7-14.9 Violated in 13 structures by 0.23 A. Peak 708 from cnoeabs.peaks (2.09, 1.73, 28.90 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.0-4.0 3.6=100 HG2 PRO 33 - HD2 LYS 36 far 0 98 0 - 6.4-8.6 HG3 PRO 33 - HD2 LYS 36 far 0 100 0 - 7.1-9.1 HB VAL 73 - HB2 GLU 81 far 0 52 0 - 7.2-9.9 HB2 GLU 131 - HB2 GLU 81 far 0 91 0 - 7.3-10.2 HB VAL 73 - HB3 GLU 81 far 0 55 0 - 7.7-10.2 HB2 LEU 26 - HD2 LYS 36 far 0 87 0 - 8.3-11.6 HB2 GLU 131 - HB3 GLU 81 far 0 94 0 - 8.4-10.7 Violated in 4 structures by 0.04 A. Peak 709 from cnoeabs.peaks (1.41, 1.73, 28.90 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 ARG 35 - HD2 LYS 36 far 15 99 15 - 3.9-8.4 HG2 LYS 24 - HD2 LYS 36 far 0 100 0 - 8.0-14.4 HG12 ILE 91 - HB3 GLU 81 far 0 85 0 - 8.3-10.3 HG12 ILE 91 - HB2 GLU 81 far 0 82 0 - 8.8-11.2 HG2 LYS 86 - HB3 GLU 81 far 0 72 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 710 from cnoeabs.peaks (1.59, 1.73, 28.90 ppm; 2.92 A): 1 out of 13 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=98, 3.0/707=41...(19) HD3 LYS 85 - HB3 GLU 81 poor 15 76 20 - 2.7-6.4 HD2 LYS 85 - HB3 GLU 81 poor 14 57 25 - 3.5-6.8 HD3 LYS 85 - HB2 GLU 81 far 0 73 0 - 4.4-7.1 HD2 LYS 85 - HB2 GLU 81 far 0 55 0 - 4.7-7.0 HB2 LEU 126 - HB3 GLU 81 far 0 62 0 - 4.7-9.5 HB2 LEU 87 - HB3 GLU 81 far 0 69 0 - 4.9-8.7 HB2 LEU 126 - HB2 GLU 81 far 0 60 0 - 5.0-8.1 HB2 LEU 87 - HB2 GLU 81 far 0 67 0 - 5.4-9.6 HB2 LEU 79 - HB2 GLU 81 far 0 92 0 - 6.2-8.3 HB2 LEU 79 - HB3 GLU 81 far 0 94 0 - 6.9-9.1 HG3 ARG 109 - HB3 GLU 81 far 0 83 0 - 9.1-12.6 HG3 ARG 109 - HB2 GLU 81 far 0 80 0 - 9.8-13.7 Violated in 10 structures by 0.01 A. Peak 711 from cnoeabs.peaks (1.73, 1.73, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HD2 LYS 36 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 90 90 - 100 Peak 712 from cnoeabs.peaks (1.82, 1.73, 28.90 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HD3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB2 GLU 81 far 0 91 0 - 4.0-4.9 HB VAL 80 - HB3 GLU 81 far 0 94 0 - 4.6-5.9 HB3 LEU 126 - HB2 GLU 81 far 0 73 0 - 4.7-6.8 HB3 LEU 126 - HB3 GLU 81 far 0 76 0 - 5.4-8.2 HD2 LYS 34 - HD2 LYS 36 far 0 60 0 - 6.6-9.9 HB3 LYS 24 - HD2 LYS 36 far 0 73 0 - 7.3-14.1 HD3 LYS 34 - HD2 LYS 36 far 0 60 0 - 7.7-10.6 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 8.1-12.1 HB2 ARG 124 - HB3 GLU 81 far 0 74 0 - 9.1-13.1 HD3 LYS 86 - HB2 GLU 81 far 0 69 0 - 9.3-12.4 HB2 ARG 124 - HB2 GLU 81 far 0 71 0 - 9.6-11.9 HB3 LEU 72 - HB3 GLU 81 far 0 86 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 713 from cnoeabs.peaks (3.02, 1.73, 28.90 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 35 - HD2 LYS 36 far 10 100 10 - 4.0-9.5 HB2 PHE 67 - HD2 LYS 36 far 0 68 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 714 from cnoeabs.peaks (3.01, 1.73, 28.90 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 35 - HD2 LYS 36 far 10 100 10 - 4.0-9.5 HB2 PHE 67 - HD2 LYS 36 far 0 65 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 715 from cnoeabs.peaks (7.21, 1.73, 28.90 ppm; 4.45 A): 3 out of 5 assignments used, quality = 1.00: * H GLU 37 + HD2 LYS 36 OK 100 100 100 100 1.9-4.3 6222=100, 6223/1.8=89...(16) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 2.3-4.2 2.8/653=73, 3.9/707=66...(22) QD TYR 27 + HD2 LYS 36 OK 60 93 65 99 3.0-7.1 ~9779=40, ~11490=40...(20) HE3 TRP 88 - HB3 GLU 81 far 0 83 0 - 9.4-11.5 HE3 TRP 88 - HB2 GLU 81 far 0 80 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (7.19, 1.82, 28.90 ppm; 5.37 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.0-4.0 6208=100, 6207/1.8=100...(23) QD TYR 27 + HD3 LYS 36 OK 76 95 80 100 4.6-7.0 2.2/11490=75, ~9779=59...(20) H GLU 37 + HD3 LYS 36 OK 65 65 100 100 1.8-3.4 3.9/6208=84, 3.6/654=82...(23) Violated in 0 structures by 0.00 A. Peak 717 from cnoeabs.peaks (3.87, 1.82, 28.90 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HD3 LYS 36 OK 100 100 100 100 4.1-4.5 654=100, 653/1.8=89...(29) Violated in 0 structures by 0.00 A. Peak 718 from cnoeabs.peaks (1.87, 1.82, 28.90 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.1-4.1 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 0 90 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 719 from cnoeabs.peaks (2.09, 1.82, 28.90 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.1-4.1 679=95, ~707=49...(27) HG2 PRO 33 - HD3 LYS 36 far 0 98 0 - 5.4-7.9 HG3 PRO 33 - HD3 LYS 36 far 0 100 0 - 6.0-8.5 HB2 LEU 26 - HD3 LYS 36 far 0 87 0 - 9.4-11.9 Violated in 7 structures by 0.18 A. Peak 720 from cnoeabs.peaks (1.41, 1.82, 28.90 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 ARG 35 - HD3 LYS 36 far 15 99 15 - 3.6-8.0 HG2 LYS 24 - HD3 LYS 36 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 721 from cnoeabs.peaks (1.59, 1.82, 28.90 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 722 from cnoeabs.peaks (1.73, 1.82, 28.90 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 723 from cnoeabs.peaks (1.82, 1.82, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 36 + HD3 LYS 36 OK 100 100 - 100 Peak 724 from cnoeabs.peaks (3.02, 1.82, 28.90 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 35 - HD3 LYS 36 far 0 100 0 - 4.9-9.1 HB2 PHE 67 - HD3 LYS 36 far 0 68 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 725 from cnoeabs.peaks (3.01, 1.82, 28.90 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 35 - HD3 LYS 36 far 0 100 0 - 4.9-9.1 HB2 PHE 67 - HD3 LYS 36 far 0 65 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 726 from cnoeabs.peaks (7.21, 1.82, 28.90 ppm; 4.64 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HD3 LYS 36 OK 100 100 100 100 1.8-3.4 6223=100, 6222/1.8=88...(23) H LYS 36 + HD3 LYS 36 OK 65 65 100 100 2.0-4.0 2.8/654=76, 3.9/719=69...(22) QD TYR 27 + HD3 LYS 36 OK 51 93 55 100 4.6-7.0 2.2/11490=56, ~9779=44...(20) Violated in 0 structures by 0.00 A. Peak 727 from cnoeabs.peaks (7.19, 3.02, 42.54 ppm; 6.80 A): 6 out of 6 assignments used, quality = 1.00: * H LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.2-6.1 6.7=100 H LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.3-5.9 6.7=100 QD TYR 27 + HE2 LYS 36 OK 94 95 100 100 5.2-7.6 ~11490=72, 10794/3.9=71...(12) QD TYR 27 + HE3 LYS 36 OK 90 94 95 100 4.2-7.8 ~11490=72, 10794/3.9=71...(12) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 4.4-5.3 3.6/728=93, 6223/3.0=52...(19) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 3.9-5.4 6223/3.0=52, 6222/3.0=52...(20) Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (3.87, 3.02, 42.54 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.70: * HA LYS 36 + HE2 LYS 36 OK 60 100 60 100 5.5-6.3 653/3.0=82, 654/3.0=81...(29) HA LYS 36 + HE3 LYS 36 OK 25 100 25 100 5.7-6.3 653/3.0=82, 654/3.0=81...(29) Violated in 20 structures by 0.32 A. Peak 730 from cnoeabs.peaks (2.09, 3.02, 42.54 ppm; 5.91 A): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=100 HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=100 HG2 PRO 33 + HE3 LYS 36 OK 52 98 55 97 5.0-8.1 3.8/10615=50...(14) HG3 PRO 33 + HE3 LYS 36 OK 48 100 50 97 5.4-8.2 3.8/10615=50...(14) HG3 PRO 33 + HE2 LYS 36 OK 38 100 40 95 5.2-9.7 2.3/10798=40, ~10617=38...(14) HG2 PRO 33 + HE2 LYS 36 OK 37 98 40 95 5.0-9.5 2.3/10798=40, ~10617=38...(14) Violated in 0 structures by 0.00 A. Peak 731 from cnoeabs.peaks (1.41, 3.02, 42.54 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=87, ~710=40...(25) HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=87, ~710=40...(25) HB2 ARG 35 - HE3 LYS 36 far 0 99 0 - 5.8-10.2 HB2 ARG 35 - HE2 LYS 36 far 0 99 0 - 5.9-10.3 HG2 LYS 24 - HE3 LYS 36 far 0 100 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 732 from cnoeabs.peaks (1.59, 3.02, 42.54 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=93, 710/3.0=73...(22) HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=93, 710/3.0=73...(22) Violated in 0 structures by 0.00 A. Peak 733 from cnoeabs.peaks (1.73, 3.02, 42.54 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 734 from cnoeabs.peaks (1.82, 3.02, 42.54 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 60 0 - 6.7-10.3 HD2 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.1-11.5 HD3 LYS 34 - HE3 LYS 36 far 0 60 0 - 7.5-10.9 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.9-11.9 HB3 LYS 24 - HE3 LYS 36 far 0 73 0 - 8.7-14.4 HB3 LYS 24 - HE2 LYS 36 far 0 73 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 735 from cnoeabs.peaks (3.02, 3.02, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Peak 736 from cnoeabs.peaks (3.01, 3.02, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Reference assignment not found: HE3 LYS 36 - HE2 LYS 36 Peak 737 from cnoeabs.peaks (7.21, 3.02, 42.54 ppm; 5.40 A): 6 out of 6 assignments used, quality = 1.00: * H GLU 37 + HE2 LYS 36 OK 100 100 100 100 4.4-5.3 6223/3.0=91, 6222/3.0=88...(19) H GLU 37 + HE3 LYS 36 OK 100 100 100 100 3.9-5.4 6223/3.0=91, 6222/3.0=88...(20) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 4.2-6.1 2.8/728=79, ~653=54...(20) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 4.3-5.9 ~739=59, ~728=59...(23) QD TYR 27 + HE3 LYS 36 OK 60 93 65 99 4.2-7.8 ~11490=48, 2.2/11162=45...(12) QD TYR 27 + HE2 LYS 36 OK 55 93 60 99 5.2-7.6 ~11490=48, 2.2/11162=45...(12) Violated in 0 structures by 0.00 A. Peak 738 from cnoeabs.peaks (7.19, 3.01, 42.54 ppm; 6.80 A): 6 out of 6 assignments used, quality = 1.00: * H LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.3-5.9 6.7=100 H LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.2-6.1 6.7=100 QD TYR 27 + HE2 LYS 36 OK 94 94 100 100 5.2-7.6 ~11490=72, 10794/3.9=71...(12) QD TYR 27 + HE3 LYS 36 OK 90 95 95 100 4.2-7.8 ~11490=72, 10794/3.9=71...(12) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 3.9-5.4 6223/3.0=52, 6222/3.0=52...(20) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 4.4-5.3 3.6/739=93, 6223/3.0=52...(19) Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (3.87, 3.01, 42.54 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.70: HA LYS 36 + HE2 LYS 36 OK 60 100 60 100 5.5-6.3 653/3.0=82, 654/3.0=81...(29) * HA LYS 36 + HE3 LYS 36 OK 25 100 25 100 5.7-6.3 653/3.0=82, 654/3.0=81...(29) Violated in 20 structures by 0.32 A. Peak 741 from cnoeabs.peaks (2.09, 3.01, 42.54 ppm; 5.91 A): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=100 HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=100 HG2 PRO 33 + HE3 LYS 36 OK 52 98 55 97 5.0-8.1 3.8/10615=50...(14) HG3 PRO 33 + HE3 LYS 36 OK 48 100 50 97 5.4-8.2 3.8/10615=50...(14) HG3 PRO 33 + HE2 LYS 36 OK 38 100 40 95 5.2-9.7 2.3/10798=40, ~10617=38...(14) HG2 PRO 33 + HE2 LYS 36 OK 37 98 40 95 5.0-9.5 2.3/10798=40, ~10617=38...(14) Violated in 0 structures by 0.00 A. Peak 742 from cnoeabs.peaks (1.41, 3.01, 42.54 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=87, ~710=40...(25) * HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=87, ~710=40...(25) HB2 ARG 35 - HE3 LYS 36 far 0 99 0 - 5.8-10.2 HB2 ARG 35 - HE2 LYS 36 far 0 99 0 - 5.9-10.3 HG2 LYS 24 - HE3 LYS 36 far 0 100 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 743 from cnoeabs.peaks (1.59, 3.01, 42.54 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=93, 710/3.0=73...(22) * HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=93, 710/3.0=73...(22) Violated in 0 structures by 0.00 A. Peak 744 from cnoeabs.peaks (1.73, 3.01, 42.54 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 745 from cnoeabs.peaks (1.82, 3.01, 42.54 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 60 0 - 6.7-10.3 HD2 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.1-11.5 HD3 LYS 34 - HE3 LYS 36 far 0 60 0 - 7.5-10.9 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.9-11.9 HB3 LYS 24 - HE3 LYS 36 far 0 73 0 - 8.7-14.4 HB3 LYS 24 - HE2 LYS 36 far 0 73 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 746 from cnoeabs.peaks (3.02, 3.01, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Reference assignment not found: HE2 LYS 36 - HE3 LYS 36 Peak 747 from cnoeabs.peaks (3.01, 3.01, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Peak 748 from cnoeabs.peaks (7.21, 3.01, 42.54 ppm; 5.40 A): 6 out of 6 assignments used, quality = 1.00: * H GLU 37 + HE3 LYS 36 OK 100 100 100 100 3.9-5.4 6223/3.0=91, 6222/3.0=88...(20) H GLU 37 + HE2 LYS 36 OK 100 100 100 100 4.4-5.3 6223/3.0=91, 6222/3.0=88...(19) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 4.3-5.9 ~739=59, ~728=59...(23) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 4.2-6.1 2.8/739=79, ~653=54...(20) QD TYR 27 + HE3 LYS 36 OK 60 93 65 99 4.2-7.8 ~11490=48, 2.2/11162=45...(12) QD TYR 27 + HE2 LYS 36 OK 55 93 60 99 5.2-7.6 ~11490=48, 2.2/11162=45...(12) Violated in 0 structures by 0.00 A. Peak 749 from cnoeabs.peaks (7.21, 4.02, 58.63 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 37 + HA GLU 37 OK 100 100 100 100 2.8-2.9 2.8=100 H LYS 36 - HA GLU 37 far 0 65 0 - 5.1-5.2 QD TYR 27 - HA GLU 37 far 0 93 0 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 750 from cnoeabs.peaks (4.02, 4.02, 58.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HA GLU 37 OK 100 100 - 100 HA GLU 81 + HA GLU 81 OK 92 92 - 100 Peak 751 from cnoeabs.peaks (2.01, 4.02, 58.63 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LYS 34 - HA GLU 37 far 0 85 0 - 6.7-7.8 HB2 PRO 33 - HA GLU 37 far 0 65 0 - 7.4-9.3 QE MET 113 - HA GLU 81 far 0 69 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 752 from cnoeabs.peaks (2.01, 4.02, 58.63 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 34 - HA GLU 37 far 0 78 0 - 6.7-7.8 QE MET 113 - HA GLU 81 far 0 75 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 753 from cnoeabs.peaks (2.23, 4.02, 58.63 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-3.7 774=100, 1.8/781=70...(13) Violated in 10 structures by 0.05 A. Peak 754 from cnoeabs.peaks (2.38, 4.02, 58.63 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.2-3.8 781=100, 1.8/774=82...(13) Violated in 8 structures by 0.08 A. Peak 755 from cnoeabs.peaks (7.87, 4.02, 58.63 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 38 + HA GLU 37 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 83 + HA GLU 81 OK 54 55 100 98 4.1-4.6 3.2/6919=60, 3.4/2437=50...(15) H ALA 135 - HA GLU 81 far 0 71 0 - 7.4-8.5 HD22 ASN 139 - HA GLU 81 far 0 64 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 756 from cnoeabs.peaks (8.57, 4.02, 58.63 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.99: * H ASP 40 + HA GLU 37 OK 97 100 100 97 3.7-4.2 6273=42, 6250/3.6=38...(14) H LYS 85 + HA GLU 81 OK 84 85 100 99 3.1-4.4 3.1/6919=61, 6948=49...(12) Violated in 0 structures by 0.00 A. Peak 757 from cnoeabs.peaks (2.83, 4.02, 58.63 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.98: * HB2 ASP 40 + HA GLU 37 OK 97 100 100 97 3.8-4.5 1.8/883=56, 877=49...(10) HB3 ASP 41 + HA GLU 37 OK 33 63 95 55 4.6-5.5 3.8/6289=42, 903/4.9=14...(5) Violated in 0 structures by 0.00 A. Peak 758 from cnoeabs.peaks (2.75, 4.02, 58.63 ppm; 3.98 A): 3 out of 6 assignments used, quality = 0.98: * HB3 ASP 40 + HA GLU 37 OK 94 100 100 94 2.7-3.5 883=45, 1.8/877=34...(10) HB3 ASN 84 + HA GLU 81 OK 54 55 100 98 2.3-4.2 1.8/2553=70, 4.0/6919=49...(10) HB2 ASP 41 + HA GLU 37 OK 24 87 55 49 3.8-6.1 3.8/6289=35, 796/4.9=13...(4) HB2 PHE 38 - HA GLU 37 far 0 71 0 - 5.6-6.4 HE3 LYS 76 - HA GLU 81 far 0 89 0 - 8.4-11.5 HE2 LYS 76 - HA GLU 81 far 0 91 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 759 from cnoeabs.peaks (7.21, 2.01, 30.23 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.6 4.0=75, 6230/3.0=59...(16) H GLU 37 + HB3 GLU 37 OK 100 100 100 100 3.5-3.6 4.0=75, 6230/3.0=59...(15) H LYS 36 - HB2 GLU 37 poor 17 65 35 75 4.4-4.8 11711=37, 3.9/6228=25...(7) H LYS 36 - HB3 GLU 37 far 0 64 0 - 5.9-6.1 QD TYR 27 - HB2 GLU 37 far 0 93 0 - 7.0-9.6 QD TYR 27 - HB3 GLU 37 far 0 92 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 760 from cnoeabs.peaks (4.02, 2.01, 30.23 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 761 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Peak 762 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Reference assignment not found: HB3 GLU 37 - HB2 GLU 37 Peak 763 from cnoeabs.peaks (2.23, 2.01, 30.23 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 764 from cnoeabs.peaks (2.38, 2.01, 30.23 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 765 from cnoeabs.peaks (7.87, 2.01, 30.23 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB2 GLU 37 OK 99 100 100 99 2.4-3.9 4.6=74, 779/3.0=60...(9) H PHE 38 + HB3 GLU 37 OK 99 100 100 99 2.8-3.8 4.6=74, 779/3.0=60...(7) Violated in 0 structures by 0.00 A. Peak 766 from cnoeabs.peaks (7.21, 2.01, 30.23 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 37 + HB3 GLU 37 OK 100 100 100 100 3.5-3.6 4.0=75, 6230/3.0=59...(15) H GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.6 4.0=75, 6230/3.0=59...(16) H LYS 36 - HB2 GLU 37 poor 17 64 35 76 4.4-4.8 11711=39, 3.9/6228=25...(7) H LYS 36 - HB3 GLU 37 far 0 65 0 - 5.9-6.1 QD TYR 27 - HB2 GLU 37 far 0 92 0 - 7.0-9.6 QD TYR 27 - HB3 GLU 37 far 0 93 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 767 from cnoeabs.peaks (4.02, 2.01, 30.23 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 768 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Reference assignment not found: HB2 GLU 37 - HB3 GLU 37 Peak 769 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Peak 770 from cnoeabs.peaks (2.23, 2.01, 30.23 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 771 from cnoeabs.peaks (2.38, 2.01, 30.23 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 772 from cnoeabs.peaks (7.87, 2.01, 30.23 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: H PHE 38 + HB2 GLU 37 OK 99 100 100 99 2.4-3.9 4.6=74, 779/3.0=60...(9) * H PHE 38 + HB3 GLU 37 OK 99 100 100 99 2.8-3.8 4.6=74, 779/3.0=60...(7) Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (7.21, 2.23, 36.00 ppm; 3.55 A): 3 out of 5 assignments used, quality = 1.00: * H GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.3-3.3 6229=97, 6230/1.8=77...(16) QD TYR 27 + HG2 GLU 28 OK 35 73 60 79 2.0-5.6 ~8049=30, 2.6/8050=24...(9) H LYS 36 + HG2 GLU 37 OK 22 65 40 85 4.1-5.3 3.9/6229=42...(10) QD TYR 27 - HG2 GLU 37 far 0 93 0 - 6.5-9.0 H LYS 36 - HG2 GLU 28 far 0 48 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 774 from cnoeabs.peaks (4.02, 2.23, 36.00 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.3-3.7 753=90, 781/1.8=66...(13) HA GLN 25 - HG2 GLU 28 far 9 59 15 - 2.9-6.2 Violated in 12 structures by 0.12 A. Peak 775 from cnoeabs.peaks (2.01, 2.23, 36.00 ppm; 2.91 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.2-3.0 3.0=91, 3.0/774=41...(9) HB3 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.5-3.0 3.0=91, 3.0/774=41...(9) HB3 LYS 34 - HG2 GLU 37 far 0 85 0 - 4.3-6.5 HB2 PRO 33 - HG2 GLU 37 far 0 65 0 - 4.4-7.9 HB2 PRO 33 - HG2 GLU 28 far 0 48 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 776 from cnoeabs.peaks (2.01, 2.23, 36.00 ppm; 2.91 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.5-3.0 3.0=91, 3.0/774=41...(9) HB2 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.2-3.0 3.0=91, 3.0/774=41...(9) HB3 LYS 34 - HG2 GLU 37 far 0 78 0 - 4.3-6.5 Violated in 0 structures by 0.00 A. Peak 777 from cnoeabs.peaks (2.23, 2.23, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG2 GLU 37 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 75 75 - 100 Peak 778 from cnoeabs.peaks (2.38, 2.23, 36.00 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG2 GLU 28 far 0 67 0 - 6.0-9.3 HG2 GLN 25 - HG2 GLU 28 far 0 83 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 779 from cnoeabs.peaks (7.87, 2.23, 36.00 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + HG2 GLU 37 OK 100 100 100 100 2.3-4.7 6241=95, 786/1.8=72...(8) Violated in 19 structures by 0.30 A. Peak 780 from cnoeabs.peaks (7.21, 2.38, 36.00 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.1-3.5 6230=91, 6229/1.8=61...(17) HE3 TRP 88 + HB ILE 91 OK 86 86 100 99 2.0-3.2 8998/2.1=55, 8993/3.2=30...(20) H LYS 36 - HG3 GLU 37 far 3 65 5 - 3.9-5.6 QD TYR 27 - HG3 GLU 37 far 0 93 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 781 from cnoeabs.peaks (4.02, 2.38, 36.00 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.8 754=86, 774/1.8=74...(12) HA LEU 69 - HB ILE 91 far 7 70 10 - 4.1-5.2 HB THR 107 - HB ILE 91 far 0 96 0 - 8.0-9.3 Violated in 9 structures by 0.19 A. Peak 782 from cnoeabs.peaks (2.01, 2.38, 36.00 ppm; 3.10 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 4 85 5 - 3.8-7.9 HB2 GLU 90 - HB ILE 91 far 0 88 0 - 5.3-5.6 HB2 PRO 33 - HG3 GLU 37 far 0 65 0 - 5.3-7.3 QE MET 59 - HB ILE 91 far 0 68 0 - 5.4-7.2 HB3 GLU 90 - HB ILE 91 far 0 94 0 - 6.3-6.7 HB2 GLN 111 - HB ILE 91 far 0 85 0 - 8.3-10.6 QE MET 113 - HB ILE 91 far 0 75 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 783 from cnoeabs.peaks (2.01, 2.38, 36.00 ppm; 3.10 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 4 78 5 - 3.8-7.9 HB2 GLU 90 - HB ILE 91 far 0 83 0 - 5.3-5.6 QE MET 59 - HB ILE 91 far 0 75 0 - 5.4-7.2 HB3 GLU 90 - HB ILE 91 far 0 96 0 - 6.3-6.7 HB2 GLN 111 - HB ILE 91 far 0 89 0 - 8.3-10.6 QE MET 113 - HB ILE 91 far 0 81 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 784 from cnoeabs.peaks (2.23, 2.38, 36.00 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 90 - HB ILE 91 far 0 65 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 785 from cnoeabs.peaks (2.38, 2.38, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HG3 GLU 37 OK 100 100 - 100 HB ILE 91 + HB ILE 91 OK 96 96 - 100 Peak 786 from cnoeabs.peaks (7.87, 2.38, 36.00 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HG3 GLU 37 OK 100 100 100 100 2.5-4.9 6242=94, 779/1.8=82...(7) H ILE 83 - HB ILE 91 far 0 60 0 - 8.5-9.2 Violated in 19 structures by 0.35 A. Peak 787 from cnoeabs.peaks (7.87, 4.17, 60.77 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.7-2.8 2.9=100 H TYR 119 - HA GLU 120 far 0 42 0 - 5.1-5.4 H ILE 83 - HA TRP 88 far 0 53 0 - 6.3-6.9 H TYR 119 - HA PHE 38 far 0 89 0 - 9.2-11.0 HD22 ASN 139 - HA TRP 88 far 0 62 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 788 from cnoeabs.peaks (4.17, 4.17, 60.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 38 + HA PHE 38 OK 100 100 - 100 HA TRP 88 + HA TRP 88 OK 89 89 - 100 HA GLU 120 + HA GLU 120 OK 53 53 - 100 Peak 789 from cnoeabs.peaks (2.73, 4.17, 60.77 ppm; 4.14 A): 2 out of 13 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HA GLU 120 OK 54 54 100 100 2.3-3.0 3.0=100 HE2 LYS 76 - HA TRP 88 far 0 48 0 - 5.4-7.5 HB3 ASP 40 - HA PHE 38 far 0 71 0 - 5.6-6.0 HB3 CYS 121 - HA GLU 120 far 0 40 0 - 5.6-6.6 HB3 TYR 70 - HA GLU 120 far 0 54 0 - 5.9-8.3 HG3 MET 113 - HA GLU 120 far 0 39 0 - 7.9-14.0 HB3 TYR 70 - HA PHE 38 far 0 100 0 - 8.0-9.5 HB2 PHE 38 - HA GLU 120 far 0 54 0 - 8.1-12.4 HB3 MET 46 - HA PHE 38 far 0 99 0 - 9.6-12.2 HB2 ASN 84 - HA TRP 88 far 0 80 0 - 9.6-11.5 HB3 MET 46 - HA GLU 120 far 0 51 0 - 9.8-12.7 HB3 PHE 43 - HA PHE 38 far 0 89 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 790 from cnoeabs.peaks (3.32, 4.17, 60.77 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HA TRP 88 OK 66 66 100 100 2.6-3.0 3.0=100 HD2 ARG 124 - HA GLU 120 poor 7 36 20 - 4.2-6.9 HD3 ARG 109 - HA TRP 88 far 0 70 0 - 8.1-10.6 HB3 PHE 38 - HA GLU 120 far 0 54 0 - 9.2-12.3 HD2 ARG 124 - HA PHE 38 far 0 78 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 791 from cnoeabs.peaks (6.97, 4.17, 60.77 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HA PHE 38 OK 100 100 100 100 2.2-3.3 3.1=100 QD PHE 38 - HA GLU 120 far 0 53 0 - 5.7-9.0 QE PHE 43 - HA PHE 38 far 0 60 0 - 7.5-8.7 HD21 ASN 139 - HA TRP 88 far 0 70 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 792 from cnoeabs.peaks (6.28, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HA PHE 38 OK 100 100 100 100 4.5-5.3 4.7=100 QE PHE 38 - HA GLU 120 lone 10 53 100 18 4.0-7.5 4765=10, 3985/4.9=4, ~10760=2 Violated in 0 structures by 0.00 A. Peak 794 from cnoeabs.peaks (8.27, 4.17, 60.77 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 39 + HA PHE 38 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 105 - HA TRP 88 far 0 76 0 - 6.3-7.6 H VAL 71 - HA GLU 120 far 0 30 0 - 8.7-10.3 H VAL 71 - HA PHE 38 far 0 68 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 795 from cnoeabs.peaks (7.38, 4.17, 60.77 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 41 + HA PHE 38 OK 100 100 100 100 3.7-4.1 6290=100, 3.8/903=36...(8) QD PHE 43 - HA PHE 38 far 0 63 0 - 7.6-8.0 H GLY 77 - HA TRP 88 far 0 72 0 - 9.0-10.0 H GLY 77 - HA GLU 120 far 0 41 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 796 from cnoeabs.peaks (2.77, 4.17, 60.77 ppm; 4.37 A): 3 out of 11 assignments used, quality = 0.95: * HB2 ASP 41 + HA PHE 38 OK 86 100 100 86 3.8-4.7 3.8/6290=56, 1.8/903=52...(5) HB3 ASP 41 + HA PHE 38 OK 53 65 100 81 2.5-3.5 3.8/6290=56, 903=32...(6) HB3 TYR 119 + HA GLU 120 OK 22 50 75 59 3.9-5.4 7471/9424=33...(5) HE2 LYS 76 - HA TRP 88 far 0 79 0 - 5.4-7.5 HB3 ASP 40 - HA PHE 38 far 0 87 0 - 5.6-6.0 HE3 LYS 76 - HA TRP 88 far 0 84 0 - 5.6-7.9 HB3 TYR 119 - HA PHE 38 far 0 97 0 - 6.6-9.1 HG3 MET 113 - HA GLU 120 far 0 34 0 - 7.9-14.0 HB3 ASP 41 - HA GLU 120 far 0 29 0 - 9.9-13.6 HB3 PHE 43 - HA PHE 38 far 0 68 0 - 9.9-10.4 HB3 ASN 84 - HA TRP 88 far 0 85 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 797 from cnoeabs.peaks (2.80, 4.17, 60.77 ppm; 4.88 A): 3 out of 7 assignments used, quality = 0.99: * HB3 ASP 41 + HA PHE 38 OK 96 100 100 96 2.5-3.5 903=74, 3.8/6290=68...(6) HB2 ASP 41 + HA PHE 38 OK 60 65 100 92 3.8-4.7 3.8/6290=68, 1.8/903=62...(5) HB3 TYR 119 + HA GLU 120 OK 28 42 100 66 3.9-5.4 3.9/9424=42, 3.0/2820=26...(4) HB2 ASP 40 - HA PHE 38 far 0 63 0 - 6.6-7.1 HB3 TYR 119 - HA PHE 38 far 0 89 0 - 6.6-9.1 HB3 ASP 41 - HA GLU 120 far 0 54 0 - 9.9-13.6 HB3 ASN 84 - HA TRP 88 far 0 72 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 798 from cnoeabs.peaks (2.06, 2.73, 39.31 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 35 + HB2 PHE 38 OK 100 100 100 100 2.9-5.3 591=100, 9777/2.6=95...(12) HB3 LYS 34 + HB2 PHE 38 OK 65 68 100 96 4.0-5.4 ~8098=71, ~8098=58...(6) HA ARG 35 - HB3 TYR 70 far 0 74 0 - 7.7-9.1 HG2 PRO 118 - HB3 TYR 70 far 0 37 0 - 8.8-11.6 HB2 PRO 33 - HB2 PHE 38 far 0 87 0 - 9.6-11.3 HG2 PRO 118 - HB2 PHE 38 far 0 60 0 - 9.8-14.5 HB3 LYS 34 - HB3 TYR 70 far 0 43 0 - 9.9-12.0 HG2 GLU 122 - HB2 PHE 38 far 0 83 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 799 from cnoeabs.peaks (7.87, 2.73, 39.31 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.1-3.3 3.2=100 H TYR 119 - HB3 TYR 70 far 0 59 0 - 7.2-9.5 H PHE 38 - HB3 TYR 70 far 0 74 0 - 8.9-10.5 H TYR 119 - HB2 PHE 38 far 0 89 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 800 from cnoeabs.peaks (4.17, 2.73, 39.31 ppm; 4.55 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 67 + HB3 TYR 70 OK 41 45 100 93 3.2-4.3 8507/8504=47...(12) HA PHE 67 - HB2 PHE 38 far 4 71 5 - 5.0-6.9 HG1 THR 74 - HB3 TYR 70 far 0 73 0 - 5.8-6.5 HA GLU 120 - HB3 TYR 70 far 0 72 0 - 5.9-8.3 HA PHE 38 - HB3 TYR 70 far 0 74 0 - 8.0-9.5 HA GLU 120 - HB2 PHE 38 far 0 99 0 - 8.1-12.4 HG1 THR 74 - HB2 PHE 38 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 801 from cnoeabs.peaks (2.73, 2.73, 39.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 38 + HB2 PHE 38 OK 100 100 - 100 HB3 TYR 70 + HB3 TYR 70 OK 74 74 - 100 Peak 802 from cnoeabs.peaks (3.32, 2.73, 39.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 38 + HB2 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 - HB3 TYR 70 far 0 74 0 - 6.6-8.4 HD2 ARG 124 - HB3 TYR 70 far 0 50 0 - 8.0-11.8 HD2 ARG 124 - HB2 PHE 38 far 0 78 0 - 8.2-13.4 Violated in 0 structures by 0.00 A. Peak 803 from cnoeabs.peaks (6.97, 2.73, 39.31 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-2.7 2.6=100 QD PHE 38 + HB3 TYR 70 OK 25 73 40 85 4.3-6.1 8525/8504=51...(12) QE PHE 43 - HB3 TYR 70 far 0 37 0 - 7.3-9.2 QE PHE 43 - HB2 PHE 38 far 0 60 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 804 from cnoeabs.peaks (6.28, 2.73, 39.31 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HB2 PHE 38 OK 100 100 100 100 4.4-4.5 4.5=100 QE PHE 38 + HB3 TYR 70 OK 72 72 100 100 2.0-4.2 8490/6712=90...(12) Violated in 0 structures by 0.00 A. Peak 806 from cnoeabs.peaks (8.27, 2.73, 39.31 ppm; 5.27 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 39 + HB2 PHE 38 OK 100 100 100 100 2.7-4.2 4.4=100 H VAL 71 + HB3 TYR 70 OK 43 43 100 100 3.3-4.0 4.4=100 H LEU 39 - HB3 TYR 70 far 0 74 0 - 7.7-9.1 H VAL 71 - HB2 PHE 38 far 0 68 0 - 7.9-9.9 H ASP 32 - HB2 PHE 38 far 0 97 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 807 from cnoeabs.peaks (2.06, 3.32, 39.31 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB3 PHE 38 OK 100 100 100 100 2.7-4.8 592=100, 9777/2.6=95...(10) HB3 LYS 34 + HB3 PHE 38 OK 65 68 100 96 4.3-5.0 ~8098=71, ~8098=58...(6) HB2 LEU 26 - HB3 PHE 38 far 0 92 0 - 8.5-11.9 HB2 PRO 33 - HB3 PHE 38 far 0 87 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 808 from cnoeabs.peaks (7.87, 3.32, 39.31 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.1-3.1 3.2=100 H TYR 119 - HB3 PHE 38 far 0 89 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 809 from cnoeabs.peaks (4.17, 3.32, 39.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 67 - HB3 PHE 38 poor 18 71 25 - 4.4-7.0 HA GLU 120 - HB3 PHE 38 far 0 99 0 - 9.2-12.3 HG1 THR 74 - HB3 PHE 38 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 810 from cnoeabs.peaks (2.73, 3.32, 39.31 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 38 + HB3 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 70 - HB3 PHE 38 far 0 100 0 - 6.6-8.4 HB3 ASP 40 - HB3 PHE 38 far 0 71 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 811 from cnoeabs.peaks (3.32, 3.32, 39.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HB3 PHE 38 OK 100 100 - 100 Peak 812 from cnoeabs.peaks (6.97, 3.32, 39.31 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.7 2.6=100 QE PHE 43 - HB3 PHE 38 far 0 60 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 813 from cnoeabs.peaks (6.28, 3.32, 39.31 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + HB3 PHE 38 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 815 from cnoeabs.peaks (8.27, 3.32, 39.31 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 39 + HB3 PHE 38 OK 100 100 100 100 2.5-4.1 4.4=100 H VAL 71 - HB3 PHE 38 far 0 68 0 - 7.6-10.4 H ASP 32 - HB3 PHE 38 far 0 97 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 816 from cnoeabs.peaks (8.27, 3.14, 57.29 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 39 + HA LEU 39 OK 100 100 100 100 2.8-2.8 2.9=100 H VAL 71 - HA LEU 39 far 0 68 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 817 from cnoeabs.peaks (3.14, 3.14, 57.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + HA LEU 39 OK 100 100 - 100 Peak 818 from cnoeabs.peaks (0.98, 3.14, 57.29 ppm; 5.29 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 116 + HA LEU 39 OK 54 63 100 86 3.9-4.9 10692=46, 8143/8151=29...(10) QD1 LEU 29 + HA LEU 39 OK 48 85 70 81 5.4-8.3 11472/3.8=36, 863/862=24...(8) HG3 ARG 35 - HA LEU 39 poor 18 83 25 87 5.6-9.0 855/3.8=22, 847/3.7=20...(17) QD1 LEU 116 - HA LEU 39 far 15 98 15 - 6.1-6.7 QD2 LEU 69 - HA LEU 39 far 0 60 0 - 8.6-9.4 QG2 THR 51 - HA LEU 39 far 0 81 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 819 from cnoeabs.peaks (1.38, 3.14, 57.29 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ARG 35 + HA LEU 39 OK 31 63 50 100 7.3-8.2 ~6252=73, 856/3.8=37...(24) HG LEU 116 + HA LEU 39 OK 27 68 40 97 6.3-8.2 2.1/10692=93, 2.1/818=22...(7) HB2 LEU 69 - HA LEU 39 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 821 from cnoeabs.peaks (0.02, 3.14, 57.29 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HA LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 822 from cnoeabs.peaks (0.67, 3.14, 57.29 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HA LEU 39 OK 100 100 100 100 1.9-2.2 862=100, 6268/2.9=62...(17) QD2 LEU 66 + HA LEU 39 OK 76 100 90 85 3.7-6.3 859/3.8=25, 822=24...(18) HB3 LEU 116 - HA LEU 39 far 0 97 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 825 from cnoeabs.peaks (-0.23, 3.14, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HA LEU 39 OK 100 100 100 100 3.4-4.0 3.8/6304=90, 11430=76...(9) Violated in 0 structures by 0.00 A. Peak 829 from cnoeabs.peaks (3.14, 0.98, 40.66 ppm; 6.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 TYR 70 - HB2 LEU 39 far 0 99 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 830 from cnoeabs.peaks (0.98, 0.98, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 39 + HB2 LEU 39 OK 100 100 - 100 Peak 831 from cnoeabs.peaks (1.38, 0.98, 40.66 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HB2 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HB2 LEU 39 far 0 63 0 - 5.9-7.7 HG LEU 116 - HB2 LEU 39 far 0 68 0 - 7.5-10.5 HB2 LEU 69 - HB2 LEU 39 far 0 99 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 832 from cnoeabs.peaks (1.77, 0.98, 40.66 ppm; 5.63 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 70 100 70 100 4.6-8.2 ~8111=54, ~6252=48...(46) HG2 PRO 57 - HB2 LEU 39 far 0 97 0 - 9.3-13.3 HD2 LYS 34 - HB2 LEU 39 far 0 83 0 - 9.4-13.4 HB3 LYS 24 - HB2 LEU 39 far 0 71 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 833 from cnoeabs.peaks (0.02, 0.98, 40.66 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 834 from cnoeabs.peaks (0.67, 0.98, 40.66 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 66 + HB2 LEU 39 OK 44 100 45 99 3.9-6.6 859/3.2=35, 822/3.0=30...(32) HB3 LEU 116 - HB2 LEU 39 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 837 from cnoeabs.peaks (8.27, 1.38, 40.66 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.3-3.6 3.3=100 H ASP 32 - HB3 LEU 39 far 0 97 0 - 8.2-11.0 H GLN 25 - HB3 LEU 39 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 838 from cnoeabs.peaks (3.14, 1.38, 40.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 TYR 70 - HB3 LEU 39 far 0 99 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 839 from cnoeabs.peaks (0.98, 1.38, 40.66 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 35 - HB3 LEU 39 poor 20 83 25 94 3.6-8.3 ~8111=33, ~8111=18...(30) QD1 LEU 29 - HB3 LEU 39 far 8 85 10 - 4.5-7.2 QD2 LEU 116 - HB3 LEU 39 far 0 63 0 - 5.4-6.9 QD1 LEU 116 - HB3 LEU 39 far 0 98 0 - 7.1-8.5 QD2 LEU 69 - HB3 LEU 39 far 0 60 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 840 from cnoeabs.peaks (1.38, 1.38, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 39 + HB3 LEU 39 OK 100 100 - 100 Peak 841 from cnoeabs.peaks (1.77, 1.38, 40.66 ppm; 6.70 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 39 OK 100 100 100 100 4.5-6.8 ~8111=73, ~6252=66...(42) HG2 PRO 57 - HB3 LEU 39 far 0 97 0 - 9.2-13.0 HB3 LYS 24 - HB3 LEU 39 far 0 71 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 842 from cnoeabs.peaks (0.02, 1.38, 40.66 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 843 from cnoeabs.peaks (0.67, 1.38, 40.66 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 45 100 45 99 3.8-6.9 859/3.2=36, 822/3.0=30...(31) HB3 LEU 116 - HB3 LEU 39 far 0 97 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 844 from cnoeabs.peaks (8.57, 1.38, 40.66 ppm; 6.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HB3 LEU 39 OK 100 100 100 100 2.2-3.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 845 from cnoeabs.peaks (8.27, 1.77, 26.52 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-2.7 4.7=100 H VAL 71 - HG LEU 72 far 2 32 5 - 4.7-7.0 H VAL 71 - HG LEU 95 far 0 39 0 - 5.9-9.1 H ASP 32 - HG LEU 39 far 0 97 0 - 7.6-8.8 H VAL 71 - HG LEU 39 far 0 68 0 - 7.8-9.3 H LEU 64 - HG LEU 95 far 0 51 0 - 8.6-10.5 H ALA 105 - HG LEU 95 far 0 56 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 846 from cnoeabs.peaks (3.14, 1.77, 26.52 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 2.8-3.2 3.7=100 HB2 TYR 70 + HG LEU 39 OK 31 99 65 48 6.3-9.0 ~10940=24, ~8119=18, ~8119=16 HB2 TYR 70 - HG LEU 72 far 0 56 0 - 8.0-10.5 HB2 TYR 70 - HG LEU 95 far 0 66 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 847 from cnoeabs.peaks (0.98, 1.77, 26.52 ppm; 4.32 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 29 + HG LEU 39 OK 65 85 90 85 3.1-6.5 ~11064=33, 855/2.1=27...(17) HG3 ARG 35 + HG LEU 39 OK 57 83 70 99 2.7-6.3 ~8111=54, ~8111=29...(29) QD2 LEU 116 - HG LEU 39 poor 16 63 25 - 4.6-6.1 QD2 LEU 69 - HG LEU 95 far 0 34 0 - 5.4-6.6 QD1 LEU 29 - HG LEU 95 far 0 51 0 - 5.8-7.8 QD1 LEU 116 - HG LEU 39 far 0 98 0 - 6.2-7.2 QD1 LEU 116 - HG LEU 95 far 0 64 0 - 6.4-9.0 QD2 LEU 69 - HG LEU 72 far 0 28 0 - 7.5-8.2 QD1 LEU 116 - HG LEU 72 far 0 54 0 - 7.8-9.6 QD1 LEU 29 - HG LEU 72 far 0 42 0 - 7.8-10.4 QD2 LEU 116 - HG LEU 95 far 0 36 0 - 8.0-10.7 QD2 LEU 69 - HG LEU 39 far 0 60 0 - 8.5-9.1 QD2 LEU 116 - HG LEU 72 far 0 29 0 - 9.3-11.5 HG3 ARG 35 - HG LEU 95 far 0 50 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 848 from cnoeabs.peaks (1.38, 1.77, 26.52 ppm; 6.03 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 35 + HG LEU 39 OK 63 63 100 100 4.4-5.7 ~8111=74, ~8100=60...(37) HB2 LEU 69 + HG LEU 95 OK 53 66 80 100 4.3-8.0 9073/2.1=100, ~9066=75...(28) HB2 LEU 69 - HG LEU 72 far 0 55 0 - 7.0-8.5 HG LEU 116 - HG LEU 39 far 0 68 0 - 7.4-9.5 HB2 LEU 69 - HG LEU 39 far 0 99 0 - 8.2-9.5 HB VAL 82 - HG LEU 72 far 0 56 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 849 from cnoeabs.peaks (1.77, 1.77, 26.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 39 + HG LEU 39 OK 100 100 - 100 HG LEU 95 + HG LEU 95 OK 59 59 - 100 HG LEU 72 + HG LEU 72 OK 51 51 - 100 Peak 850 from cnoeabs.peaks (0.02, 1.77, 26.52 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 39 - HG LEU 95 far 0 68 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 851 from cnoeabs.peaks (0.67, 1.77, 26.52 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HG LEU 39 far 10 100 10 - 4.6-6.4 QD2 LEU 66 - HG LEU 95 far 0 68 0 - 8.0-10.5 HB3 LEU 116 - HG LEU 39 far 0 97 0 - 8.0-10.0 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 8.4-10.7 QD2 LEU 39 - HG LEU 72 far 0 57 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (8.57, 1.77, 26.52 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 40 + HG LEU 39 OK 99 100 100 99 4.3-4.5 6282/2.1=67, 6279/3.0=62...(10) H LEU 72 + HG LEU 72 OK 56 56 100 100 2.3-4.2 2141/2.1=84, 2149/2.1=81...(42) H LEU 72 - HG LEU 95 far 0 67 0 - 5.0-7.7 Violated in 0 structures by 0.00 A. Peak 853 from cnoeabs.peaks (8.27, 0.02, 26.33 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.5-3.8 4.3=100 H ASP 32 - QD1 LEU 39 far 0 97 0 - 5.6-7.0 H GLN 25 - QD1 LEU 39 far 0 100 0 - 6.9-7.4 H VAL 71 - QD1 LEU 39 far 0 68 0 - 7.5-8.6 H LEU 64 - QD1 LEU 39 far 0 85 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 854 from cnoeabs.peaks (3.14, 0.02, 26.33 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 HB2 TYR 70 - QD1 LEU 39 far 0 99 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 855 from cnoeabs.peaks (0.98, 0.02, 26.33 ppm; 3.87 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.2-2.5 3.2=100 QD1 LEU 29 + QD1 LEU 39 OK 82 85 100 96 1.8-4.1 2.1/11064=39...(26) HG3 ARG 35 + QD1 LEU 39 OK 65 83 80 98 1.8-5.6 1.8/8111=67, 3.9/8100=29...(30) QD2 LEU 116 - QD1 LEU 39 far 3 63 5 - 4.4-5.7 QD1 LEU 116 - QD1 LEU 39 far 0 98 0 - 5.4-6.5 QD2 LEU 69 - QD1 LEU 39 far 0 60 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 856 from cnoeabs.peaks (1.38, 0.02, 26.33 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 HB2 ARG 35 + QD1 LEU 39 OK 63 63 100 100 3.5-4.6 2.9/8111=62, 1.8/857=39...(41) HG LEU 116 - QD1 LEU 39 far 0 68 0 - 6.6-8.3 HB2 LEU 69 - QD1 LEU 39 far 0 99 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 857 from cnoeabs.peaks (1.77, 0.02, 26.33 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 + QD1 LEU 39 OK 94 100 95 99 2.2-5.1 2.9/8111=58, 3.0/8100=35...(37) HG2 PRO 57 - QD1 LEU 39 far 0 97 0 - 7.2-9.9 HB3 LYS 24 - QD1 LEU 39 far 0 71 0 - 7.7-9.0 HD2 LYS 34 - QD1 LEU 39 far 0 83 0 - 7.9-10.5 HG LEU 95 - QD1 LEU 39 far 0 93 0 - 8.7-11.1 HD3 LYS 34 - QD1 LEU 39 far 0 83 0 - 9.3-10.7 HB3 MET 59 - QD1 LEU 39 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 858 from cnoeabs.peaks (0.02, 0.02, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD1 LEU 39 OK 100 100 - 100 Peak 859 from cnoeabs.peaks (0.67, 0.02, 26.33 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 66 + QD1 LEU 39 OK 94 100 95 98 3.5-4.4 ~11496=24, ~11497=22...(40) HB3 LEU 116 - QD1 LEU 39 far 0 97 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 860 from cnoeabs.peaks (8.57, 0.02, 26.33 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + QD1 LEU 39 OK 100 100 100 100 4.1-4.4 6281=100, 6282/2.1=97...(15) H LEU 72 - QD1 LEU 39 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 861 from cnoeabs.peaks (8.27, 0.67, 22.21 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + QD2 LEU 39 OK 100 100 100 100 3.3-3.8 6268=100, 6266/2.1=75...(12) H VAL 71 - QD2 LEU 39 far 0 68 0 - 6.1-7.2 H LEU 64 - QD2 LEU 39 far 0 85 0 - 7.6-8.2 H ASP 32 - QD2 LEU 39 far 0 97 0 - 7.8-8.9 H GLN 25 - QD2 LEU 39 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 862 from cnoeabs.peaks (3.14, 0.67, 22.21 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 39 + QD2 LEU 39 OK 98 100 100 98 1.9-2.2 3.9=74, 2.9/6268=54...(16) HB2 TYR 70 - QD2 LEU 39 far 0 99 0 - 4.9-6.5 Violated in 0 structures by 0.00 A. Peak 863 from cnoeabs.peaks (0.98, 0.67, 22.21 ppm; 3.36 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 29 + QD2 LEU 39 OK 69 85 90 90 2.8-4.9 863=20, ~11064=19...(24) QD1 LEU 116 + QD2 LEU 39 OK 64 98 70 93 3.9-4.6 10690/11497=28...(20) QD2 LEU 116 + QD2 LEU 39 OK 52 63 100 83 2.5-3.6 8143/11439=27...(18) HG3 ARG 35 - QD2 LEU 39 poor 17 83 20 - 3.5-7.1 QD2 LEU 69 - QD2 LEU 39 far 0 60 0 - 5.6-6.2 QG2 THR 51 - QD2 LEU 39 far 0 81 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 864 from cnoeabs.peaks (1.38, 0.67, 22.21 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 HG LEU 116 - QD2 LEU 39 far 7 68 10 - 4.5-6.0 HB2 ARG 35 - QD2 LEU 39 far 0 63 0 - 5.1-6.5 HB2 LEU 69 - QD2 LEU 39 far 0 99 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 865 from cnoeabs.peaks (1.77, 0.67, 22.21 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 - QD2 LEU 39 far 0 100 0 - 4.5-6.5 HG2 PRO 57 - QD2 LEU 39 far 0 97 0 - 6.4-8.6 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 8.4-10.7 HD2 LYS 34 - QD2 LEU 39 far 0 83 0 - 9.2-11.2 HG LEU 72 - QD2 LEU 39 far 0 96 0 - 9.3-11.7 HD3 LYS 34 - QD2 LEU 39 far 0 83 0 - 9.6-11.3 HB3 MET 59 - QD2 LEU 39 far 0 100 0 - 9.7-12.3 HB3 ARG 55 - QD2 LEU 39 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 866 from cnoeabs.peaks (0.02, 0.67, 22.21 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 867 from cnoeabs.peaks (0.67, 0.67, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 39 + QD2 LEU 39 OK 100 100 - 100 Peak 869 from cnoeabs.peaks (8.57, 4.42, 57.18 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HA ASP 40 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 870 from cnoeabs.peaks (4.42, 4.42, 57.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + HA ASP 40 OK 100 100 - 100 Peak 871 from cnoeabs.peaks (2.83, 4.42, 57.18 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.6-6.1 HB3 ASN 54 - HA ASP 40 far 0 100 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 872 from cnoeabs.peaks (2.75, 4.42, 57.18 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASP 40 + HA ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 43 + HA ASP 40 OK 33 99 40 83 4.5-5.4 1.8/875=41, 5.8/8138=25...(10) HB2 ASP 41 - HA ASP 40 far 0 87 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 71 0 - 7.9-8.8 HB2 ASN 54 - HA ASP 40 far 0 100 0 - 8.5-15.1 Violated in 0 structures by 0.00 A. Peak 873 from cnoeabs.peaks (7.38, 4.42, 57.18 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 41 + HA ASP 40 OK 100 100 100 100 3.5-3.6 3.6=100 QD PHE 43 + HA ASP 40 OK 55 63 100 88 1.9-2.8 3.8/8138=43, 2.7/875=41...(8) Violated in 0 structures by 0.00 A. Peak 875 from cnoeabs.peaks (2.69, 4.42, 57.18 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.96: * HB2 PHE 43 + HA ASP 40 OK 96 100 100 96 2.9-3.9 5.8/8138=48, 1.8/876=46...(10) HB3 TYR 115 - HA ASP 40 far 0 100 0 - 8.0-10.4 HB3 ASP 13 - HA ASP 40 far 0 100 0 - 9.9-28.6 Violated in 0 structures by 0.00 A. Peak 876 from cnoeabs.peaks (2.74, 4.42, 57.18 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.99: HB3 ASP 40 + HA ASP 40 OK 99 99 100 100 3.0-3.0 3.0=100 * HB3 PHE 43 + HA ASP 40 OK 25 100 30 82 4.5-5.4 1.8/875=40, 5.8/8138=25...(10) HB2 ASP 41 - HA ASP 40 far 0 68 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 89 0 - 7.9-8.8 HB2 ASN 54 - HA ASP 40 far 0 100 0 - 8.5-15.1 HB3 MET 46 - HA ASP 40 far 0 71 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 877 from cnoeabs.peaks (4.02, 2.83, 39.41 ppm; 4.45 A): 3 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 99 100 100 99 3.8-4.5 757=75, 883/1.8=60...(10) HB3 SER 138 + HB2 ASN 139 OK 50 54 95 97 4.9-5.8 ~10486=49, 4.7/7795=32...(17) HB2 SER 138 + HB2 ASN 139 OK 49 54 95 95 4.7-5.4 10486/3.0=47...(12) HB2 SER 103 - HB2 ASN 139 far 0 77 0 - 8.3-11.8 HA LYS 114 - HB3 ASN 54 far 0 65 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 878 from cnoeabs.peaks (8.57, 2.83, 39.41 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.2-2.6 3.3=100 H LYS 85 - HB2 ASN 139 far 0 73 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 879 from cnoeabs.peaks (4.42, 2.83, 39.41 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-2.7 3.0=100 HA ASN 84 - HB2 ASN 139 far 0 77 0 - 5.6-7.1 HA PRO 57 - HB3 ASN 54 far 0 79 0 - 8.1-12.1 HA PRO 33 - HB2 ASP 40 far 0 93 0 - 8.3-10.0 HA ASP 40 - HB3 ASN 54 far 0 90 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 880 from cnoeabs.peaks (2.83, 2.83, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HB2 ASP 40 OK 100 100 - 100 HB3 ASN 54 + HB3 ASN 54 OK 90 90 - 100 HB2 ASN 139 + HB2 ASN 139 OK 80 80 - 100 Peak 881 from cnoeabs.peaks (2.75, 2.83, 39.41 ppm; 2.50 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ASP 40 + HB2 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 + HB3 ASN 54 OK 90 90 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB2 ASP 40 far 0 87 0 - 5.6-7.2 HB3 PHE 43 - HB3 ASN 54 far 0 87 0 - 6.4-11.3 HB3 ASP 137 - HB2 ASN 139 far 0 78 0 - 6.7-7.1 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 7.0-8.0 HE2 LYS 114 - HB3 ASN 54 far 0 89 0 - 7.2-15.7 HB2 PHE 38 - HB2 ASP 40 far 0 71 0 - 7.4-8.7 HB3 ASN 84 - HB2 ASN 139 far 0 46 0 - 8.2-9.6 HG3 GLN 111 - HB3 ASN 54 far 0 56 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 883 from cnoeabs.peaks (4.02, 2.75, 39.41 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.7-3.5 757/1.8=71, 758=57...(11) Violated in 0 structures by 0.00 A. Peak 884 from cnoeabs.peaks (8.57, 2.75, 39.41 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.4-3.0 3.3=100 Violated in 0 structures by 0.00 A. Peak 885 from cnoeabs.peaks (4.42, 2.75, 39.41 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 40 + HB3 ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 33 - HB3 ASP 40 far 0 93 0 - 8.1-10.2 HA PRO 57 - HB2 ASN 54 far 0 79 0 - 8.4-12.1 HA ASP 40 - HB2 ASN 54 far 0 90 0 - 8.5-15.1 Violated in 0 structures by 0.00 A. Peak 886 from cnoeabs.peaks (2.83, 2.75, 39.41 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 40 + HB3 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 54 + HB2 ASN 54 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 ASP 41 - HB3 ASP 40 far 0 63 0 - 4.5-5.1 HE3 LYS 114 - HB2 ASN 54 far 0 88 0 - 7.3-15.0 Violated in 0 structures by 0.00 A. Peak 887 from cnoeabs.peaks (2.75, 2.75, 39.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 40 + HB3 ASP 40 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 90 90 - 100 Peak 889 from cnoeabs.peaks (7.38, 4.46, 57.45 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 41 + HA ASP 41 OK 100 100 100 100 2.8-2.8 2.9=100 QD PHE 43 - HA ASP 41 far 0 63 0 - 5.5-6.5 H ARG 49 - HA ASP 41 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 890 from cnoeabs.peaks (4.46, 4.46, 57.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HA ASP 41 OK 100 100 - 100 HA SER 103 + HA SER 103 OK 67 67 - 100 Peak 891 from cnoeabs.peaks (2.77, 4.46, 57.45 ppm; 3.53 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ASP 41 + HA ASP 41 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ASP 41 + HA ASP 41 OK 65 65 100 100 3.0-3.0 3.0=100 HB3 ASP 40 + HA ASP 41 OK 58 87 100 67 4.0-4.4 6296/2.9=25, ~6295=19...(8) HB3 PHE 43 - HA ASP 41 far 0 68 0 - 6.7-7.2 HB3 TYR 119 - HA ASP 41 far 0 97 0 - 8.8-10.9 HG3 GLN 111 - HA SER 103 far 0 68 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 892 from cnoeabs.peaks (2.80, 4.46, 57.45 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 65 65 100 100 2.4-2.6 3.0=100 HB2 ASP 40 - HA ASP 41 far 0 63 0 - 5.5-5.6 HB3 ASN 139 - HA SER 103 far 0 70 0 - 7.1-10.7 HB2 ASN 139 - HA SER 103 far 0 45 0 - 8.6-11.9 HB3 TYR 119 - HA ASP 41 far 0 89 0 - 8.8-10.9 HG3 GLN 111 - HA SER 103 far 0 54 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 893 from cnoeabs.peaks (8.64, 4.46, 57.45 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA ASP 41 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 894 from cnoeabs.peaks (7.82, 4.46, 57.45 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.96: * H SER 44 + HA ASP 41 OK 96 100 100 96 3.3-3.7 6341=50, 6342/3.6=44...(14) H THR 110 - HA SER 103 far 0 69 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 895 from cnoeabs.peaks (4.16, 4.46, 57.45 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.99: HB3 SER 44 + HA ASP 41 OK 89 100 100 89 3.5-4.7 3.9/894=44, ~10730=22...(16) * HB2 SER 44 + HA ASP 41 OK 88 100 100 88 2.5-3.1 3.9/894=44, 10730/2.9=31...(13) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 896 from cnoeabs.peaks (4.16, 4.46, 57.45 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.99: * HB3 SER 44 + HA ASP 41 OK 89 100 100 89 3.5-4.7 3.9/894=44, ~10730=22...(16) HB2 SER 44 + HA ASP 41 OK 88 100 100 88 2.5-3.1 3.9/894=44, 10730/2.9=31...(13) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 897 from cnoeabs.peaks (4.17, 2.77, 41.76 ppm; 5.29 A): 7 out of 11 assignments used, quality = 1.00: HB2 SER 44 + HB2 ASP 41 OK 97 98 100 99 4.4-5.5 10730/3.8=48, 896/3.0=43...(18) * HA PHE 38 + HB2 ASP 41 OK 96 100 100 96 3.8-4.7 6290/3.8=76, 796=53...(5) HA LYS 76 + HE3 LYS 76 OK 76 76 100 100 2.3-5.5 2296/3.0=85, 2307/3.0=84...(30) HA LYS 76 + HE2 LYS 76 OK 65 65 100 100 3.7-6.0 2296/3.0=85, 2307/3.0=84...(29) HA TRP 88 + HE2 LYS 76 OK 35 80 60 73 5.4-7.5 8930/11059=37...(9) HB3 SER 44 + HB2 ASP 41 OK 34 98 35 98 5.4-7.1 896/3.0=43, ~896=33...(17) HA TRP 88 + HE3 LYS 76 OK 33 92 50 73 5.6-7.9 8930/11059=36...(9) HG1 THR 74 - HE2 LYS 76 far 0 80 0 - 7.3-10.3 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 7.8-8.7 HG1 THR 74 - HE3 LYS 76 far 0 92 0 - 8.5-10.3 HA PHE 43 - HE2 LYS 114 far 0 38 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 898 from cnoeabs.peaks (7.38, 2.77, 41.76 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.2-3.6 3.8=100 H LYS 114 + HE2 LYS 114 OK 44 73 60 100 1.8-5.6 7409/3.0=62, 3.0/3738=60...(31) H GLY 77 - HE3 LYS 76 far 0 75 0 - 5.4-7.6 H GLY 77 - HE2 LYS 76 far 0 63 0 - 6.3-7.6 QD PHE 43 - HB2 ASP 41 far 0 63 0 - 7.1-7.9 QD PHE 43 - HE2 LYS 114 far 0 40 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 899 from cnoeabs.peaks (4.46, 2.77, 41.76 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 44 - HB2 ASP 41 far 0 97 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 900 from cnoeabs.peaks (2.77, 2.77, 41.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 41 + HB2 ASP 41 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 87 87 - 100 HE2 LYS 76 + HE2 LYS 76 OK 70 70 - 100 HE2 LYS 114 + HE2 LYS 114 OK 66 66 - 100 Peak 901 from cnoeabs.peaks (2.80, 2.77, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HB2 ASP 41 + HB2 ASP 41 OK 65 65 - 100 Reference assignment not found: HB3 ASP 41 - HB2 ASP 41 Peak 903 from cnoeabs.peaks (4.17, 2.80, 41.76 ppm; 4.99 A): 2 out of 6 assignments used, quality = 0.99: * HA PHE 38 + HB3 ASP 41 OK 96 100 100 96 2.5-3.5 6290/3.8=70, 797=52...(6) HB2 SER 44 + HB3 ASP 41 OK 87 98 90 98 5.4-6.0 10730/3.8=43, 896/3.0=40...(17) HB3 SER 44 - HB3 ASP 41 far 0 98 0 - 6.1-7.5 HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.7-8.0 HA PHE 67 - HB3 ASP 41 far 0 71 0 - 9.3-10.4 HA GLU 120 - HB3 ASP 41 far 0 99 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 904 from cnoeabs.peaks (7.38, 2.80, 41.76 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.2-2.9 3.8=100 QD PHE 43 - HB3 ASP 41 far 0 63 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 905 from cnoeabs.peaks (4.46, 2.80, 41.76 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB3 ASP 41 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 97 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 906 from cnoeabs.peaks (2.77, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HB3 ASP 41 + HB3 ASP 41 OK 65 65 - 100 Reference assignment not found: HB2 ASP 41 - HB3 ASP 41 Peak 907 from cnoeabs.peaks (2.80, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 41 + HB3 ASP 41 OK 100 100 - 100 Peak 908 from cnoeabs.peaks (8.64, 2.80, 41.76 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HB3 ASP 41 OK 100 100 100 100 2.8-3.0 4.5=100 Violated in 0 structures by 0.00 A. Peak 909 from cnoeabs.peaks (8.64, 3.45, 57.70 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA LEU 42 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 910 from cnoeabs.peaks (3.45, 3.45, 57.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 42 + HA LEU 42 OK 100 100 - 100 Peak 911 from cnoeabs.peaks (-0.23, 3.45, 57.70 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HA LEU 42 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 912 from cnoeabs.peaks (0.87, 3.45, 57.70 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HA LEU 42 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 913 from cnoeabs.peaks (0.81, 3.45, 57.70 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + HA LEU 42 OK 100 100 100 100 3.3-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 914 from cnoeabs.peaks (0.52, 3.45, 57.70 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HA LEU 42 OK 100 100 100 100 2.0-2.8 947=100, 6329/3.6=36...(17) Violated in 0 structures by 0.00 A. Peak 915 from cnoeabs.peaks (0.31, 3.45, 57.70 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HA LEU 42 OK 100 100 100 100 3.9-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 916 from cnoeabs.peaks (8.76, 3.45, 57.70 ppm; 5.85 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + HA LEU 42 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 917 from cnoeabs.peaks (8.80, 3.45, 57.70 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HA LEU 42 OK 100 100 100 100 3.3-3.8 3.5/918=85, 6338/3.6=67...(11) Violated in 0 structures by 0.00 A. Peak 918 from cnoeabs.peaks (3.51, 3.45, 57.70 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.93: * HB2 PHE 45 + HA LEU 42 OK 93 100 100 93 2.3-2.9 1022=52, 2.4/10746=37...(9) Violated in 0 structures by 0.00 A. Peak 919 from cnoeabs.peaks (3.46, 3.45, 57.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HA LEU 42 + HA LEU 42 OK 93 93 - 100 Reference assignment not found: HB3 PHE 45 - HA LEU 42 Peak 921 from cnoeabs.peaks (8.64, -0.23, 40.39 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.7-3.1 3.8=100 H LEU 69 - HB2 LEU 42 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 922 from cnoeabs.peaks (3.45, -0.23, 40.39 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 PHE 45 + HB2 LEU 42 OK 92 92 100 100 5.7-6.7 ~918=90, ~918=84...(15) HB2 TYR 117 - HB2 LEU 42 far 0 100 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 923 from cnoeabs.peaks (-0.23, -0.23, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB2 LEU 42 OK 100 100 - 100 Peak 924 from cnoeabs.peaks (0.87, -0.23, 40.39 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 56 - HB2 LEU 42 far 0 100 0 - 9.1-11.4 QD1 LEU 64 - HB2 LEU 42 far 0 98 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 925 from cnoeabs.peaks (0.81, -0.23, 40.39 ppm; 6.15 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HB2 LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 126 - HB2 LEU 42 far 0 71 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 926 from cnoeabs.peaks (0.52, -0.23, 40.39 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.1-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 927 from cnoeabs.peaks (0.31, -0.23, 40.39 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.2-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 932 from cnoeabs.peaks (-0.23, 0.87, 40.39 ppm; 6.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 933 from cnoeabs.peaks (0.87, 0.87, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HB3 LEU 42 OK 100 100 - 100 Peak 934 from cnoeabs.peaks (0.81, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 935 from cnoeabs.peaks (0.52, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB3 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 936 from cnoeabs.peaks (0.31, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.1-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 938 from cnoeabs.peaks (8.64, 0.81, 26.98 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 3.9-4.4 6314=93, 3.8/934=80...(9) H LEU 69 + QD1 LEU 95 OK 99 99 100 100 3.0-5.1 8466/2.1=93, 2.9/9066=70...(16) H LEU 69 - HG LEU 42 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 939 from cnoeabs.peaks (3.45, 0.81, 26.98 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 42 + HG LEU 42 OK 100 100 100 100 3.3-3.6 3.7=100 HB3 PHE 45 + HG LEU 42 OK 92 92 100 100 6.3-7.5 ~8161=92, ~8161=89...(7) HD2 PRO 98 + QD1 LEU 95 OK 72 77 95 98 4.1-8.0 4.8/10096=90...(7) HB2 TYR 117 - HG LEU 42 far 0 100 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 941 from cnoeabs.peaks (0.87, 0.81, 26.98 ppm; 2.54 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 42 + HG LEU 42 OK 100 100 100 100 2.4-2.6 934=100, 3.8/6314=15...(7) QD1 LEU 97 + QD1 LEU 95 OK 51 94 65 83 1.8-5.1 9116/9067=21...(22) QD2 LEU 97 + QD1 LEU 95 OK 39 77 70 73 1.9-5.2 3.1/10096=21...(19) QD1 LEU 64 - QD1 LEU 95 poor 19 97 85 23 1.7-3.8 3.9/10093=6, 1852/9074=6...(5) QD1 ILE 101 - QD1 LEU 95 far 0 87 0 - 5.0-8.3 QG2 ILE 56 - QD1 LEU 95 far 0 99 0 - 6.0-8.6 QG2 ILE 101 - QD1 LEU 95 far 0 92 0 - 6.3-8.3 QG2 ILE 56 - HG LEU 42 far 0 100 0 - 7.3-10.2 QD1 LEU 64 - HG LEU 42 far 0 98 0 - 8.9-10.1 QG2 ILE 83 - QD1 LEU 95 far 0 93 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 942 from cnoeabs.peaks (0.81, 0.81, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HG LEU 42 OK 100 100 - 100 QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 Peak 943 from cnoeabs.peaks (0.52, 0.81, 26.98 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 42 - QD1 LEU 95 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 944 from cnoeabs.peaks (0.31, 0.81, 26.98 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 91 - QD1 LEU 95 poor 18 91 20 - 4.5-6.4 QD2 LEU 42 - QD1 LEU 95 far 0 100 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 946 from cnoeabs.peaks (8.64, 0.52, 22.80 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + QD1 LEU 42 OK 100 100 100 100 4.1-4.4 4.4=100 H LEU 69 - QD1 LEU 42 far 0 100 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 947 from cnoeabs.peaks (3.45, 0.52, 22.80 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 42 + QD1 LEU 42 OK 99 100 100 99 2.0-2.8 914=86, 3.6/6329=32...(17) HB3 PHE 45 - QD1 LEU 42 far 0 92 0 - 4.5-5.7 HB2 TYR 117 - QD1 LEU 42 far 0 100 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 948 from cnoeabs.peaks (-0.23, 0.52, 22.80 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 949 from cnoeabs.peaks (0.87, 0.52, 22.80 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 42 + QD1 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 56 - QD1 LEU 42 far 0 100 0 - 7.1-10.0 QD1 LEU 64 - QD1 LEU 42 far 0 98 0 - 7.6-9.0 QG2 VAL 80 - QD1 LEU 42 far 0 71 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 950 from cnoeabs.peaks (0.81, 0.52, 22.80 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QD1 LEU 42 far 0 71 0 - 7.4-11.2 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 951 from cnoeabs.peaks (0.52, 0.52, 22.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD1 LEU 42 OK 100 100 - 100 Peak 952 from cnoeabs.peaks (0.31, 0.52, 22.80 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 955 from cnoeabs.peaks (3.45, 0.31, 25.30 ppm; 6.34 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 42 + QD2 LEU 42 OK 100 100 100 100 3.9-4.1 3.8=100 HB3 PHE 45 + QD2 LEU 42 OK 46 92 50 100 6.7-7.7 ~8161=87, ~8161=84...(10) HB2 TYR 117 + QD2 LEU 42 OK 34 100 45 75 6.5-8.2 ~8158=61, ~8158=34 Violated in 0 structures by 0.00 A. Peak 956 from cnoeabs.peaks (-0.23, 0.31, 25.30 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.2-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 957 from cnoeabs.peaks (0.87, 0.31, 25.30 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.5 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 0 100 0 - 5.6-8.1 QD1 LEU 64 - QD2 LEU 42 far 0 98 0 - 6.1-7.2 QD1 LEU 97 - QD2 LEU 42 far 0 96 0 - 8.9-12.6 QD2 LEU 97 - QD2 LEU 42 far 0 78 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 958 from cnoeabs.peaks (0.81, 0.31, 25.30 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QD2 LEU 42 far 0 71 0 - 7.7-11.8 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 959 from cnoeabs.peaks (0.52, 0.31, 25.30 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD2 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 960 from cnoeabs.peaks (0.31, 0.31, 25.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD2 LEU 42 OK 100 100 - 100 Peak 962 from cnoeabs.peaks (8.76, 4.20, 61.03 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 43 + HA PHE 43 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 43 - HA PHE 45 far 0 57 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 963 from cnoeabs.peaks (4.20, 4.20, 61.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HA PHE 43 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 65 65 - 100 HA PHE 45 + HA PHE 45 OK 41 41 - 100 Peak 964 from cnoeabs.peaks (2.69, 4.20, 61.03 ppm; 6.02 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 43 + HA PHE 43 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 TYR 115 + HA PHE 43 OK 79 100 100 80 4.1-6.8 10920/8157=34...(8) HB3 ASP 13 - HA ILE 101 far 4 76 5 - 6.6-29.4 HB2 PHE 43 - HA PHE 45 far 0 57 0 - 7.3-7.7 HB3 ASP 16 - HA ILE 101 far 0 70 0 - 8.3-22.1 HB3 TYR 115 - HA PHE 45 far 0 56 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 965 from cnoeabs.peaks (2.74, 4.20, 61.03 ppm; 5.04 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 MET 46 + HA PHE 43 OK 70 71 100 99 3.6-4.9 1.8/971=83, 4.2/10486=58...(13) HB3 MET 46 - HA PHE 45 poor 18 33 55 - 5.7-6.6 HB2 ASP 41 - HA PHE 45 far 3 32 10 - 5.7-8.0 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 7.3-11.5 HB3 PHE 43 - HA PHE 45 far 0 57 0 - 7.7-8.2 HB2 ASP 41 - HA PHE 43 far 0 68 0 - 7.8-8.7 HB3 ASP 40 - HA PHE 43 far 0 99 0 - 7.9-8.5 HE2 LYS 114 - HA PHE 43 far 0 95 0 - 9.2-12.9 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 966 from cnoeabs.peaks (7.35, 4.20, 61.03 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 43 + HA PHE 43 OK 100 100 100 100 2.1-2.5 3.1=100 H ASP 41 - HA PHE 43 far 0 65 0 - 7.0-7.3 QD PHE 43 - HA PHE 45 far 0 57 0 - 8.0-8.2 H ASP 41 - HA PHE 45 far 0 30 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 970 from cnoeabs.peaks (8.54, 4.20, 61.03 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: * H MET 46 + HA PHE 43 OK 100 100 100 100 3.5-3.9 6355/3.6=65...(19) H MET 46 + HA PHE 45 OK 57 57 100 100 3.5-3.6 3.6=100 H LYS 48 + HA PHE 45 OK 25 26 100 97 3.7-4.1 3.8/1020=41...(19) H LYS 48 - HA PHE 43 far 0 57 0 - 6.0-7.0 H LEU 108 - HA ILE 101 far 0 43 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 971 from cnoeabs.peaks (2.19, 4.20, 61.03 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HA PHE 43 OK 100 100 100 100 2.9-5.1 1084/10486=93...(15) HB2 MET 46 + HA PHE 45 OK 56 57 100 99 5.7-6.6 ~8172=68, ~10682=65...(8) Violated in 0 structures by 0.00 A. Peak 972 from cnoeabs.peaks (2.72, 4.20, 61.03 ppm; 5.19 A): 4 out of 8 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 3.6-4.9 1.8/971=86...(14) HB3 PHE 43 + HA PHE 43 OK 71 71 100 100 2.3-2.6 3.0=100 HB3 MET 46 + HA PHE 45 OK 36 57 70 91 5.7-6.6 ~8172=40, ~10682=39...(9) HB3 TYR 115 + HA PHE 43 OK 27 57 70 67 4.1-6.8 10920/8157=26...(9) HB2 ASN 54 - HA PHE 43 far 0 60 0 - 7.3-11.5 HB3 PHE 43 - HA PHE 45 far 0 33 0 - 7.7-8.2 HB3 ASP 16 - HA ILE 101 far 0 51 0 - 8.3-22.1 HB3 TYR 115 - HA PHE 45 far 0 26 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 976 from cnoeabs.peaks (2.69, 2.69, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 43 + HB2 PHE 43 OK 100 100 - 100 Peak 977 from cnoeabs.peaks (2.74, 2.69, 36.36 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 43 + HB2 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 40 - HB2 PHE 43 far 0 99 0 - 5.5-6.3 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 6.1-12.5 HB3 MET 46 - HB2 PHE 43 far 0 71 0 - 6.5-7.7 HB2 ASP 41 - HB2 PHE 43 far 0 68 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 984 from cnoeabs.peaks (4.20, 2.74, 36.36 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HB3 PHE 43 OK 100 100 100 100 2.3-2.6 3.0=100 HA PHE 45 - HB3 PHE 43 far 0 83 0 - 7.7-8.2 HA PHE 38 - HB3 PHE 43 far 0 60 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 985 from cnoeabs.peaks (2.69, 2.74, 36.36 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 43 + HB3 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB3 PHE 43 far 0 100 0 - 5.6-8.4 HB3 ASP 13 - HB3 PHE 43 far 0 100 0 - 9.8-26.6 Violated in 0 structures by 0.00 A. Peak 986 from cnoeabs.peaks (2.74, 2.74, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 43 + HB3 PHE 43 OK 100 100 - 100 Peak 991 from cnoeabs.peaks (7.82, 4.47, 61.36 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + HA SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 992 from cnoeabs.peaks (4.47, 4.47, 61.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 993 from cnoeabs.peaks (4.16, 4.47, 61.36 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 994 from cnoeabs.peaks (4.16, 4.47, 61.36 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 995 from cnoeabs.peaks (8.80, 4.47, 61.36 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HA SER 44 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 996 from cnoeabs.peaks (7.99, 4.47, 61.36 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA SER 44 OK 100 100 100 100 3.4-4.0 6395=100, 6434/6430=64...(11) H THR 51 - HA SER 44 far 0 76 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 997 from cnoeabs.peaks (2.36, 4.47, 61.36 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 99 100 100 99 3.6-4.5 1099=66, 1.8/1109=55...(13) HB3 GLN 47 + HA SER 44 OK 77 78 100 98 2.2-4.5 1.8/1099=60, 4.0/6395=50...(12) HG2 MET 46 - HA SER 44 far 0 57 0 - 5.1-6.7 HG3 MET 11 - HA SER 44 far 0 89 0 - 6.1-36.6 Violated in 0 structures by 0.00 A. Peak 998 from cnoeabs.peaks (2.33, 4.47, 61.36 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA SER 44 OK 100 100 100 100 2.2-4.5 1109=90, 1.8/1099=80...(13) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 3.6-4.5 1.8/1109=75, 1099=68...(11) Violated in 0 structures by 0.00 A. Peak 999 from cnoeabs.peaks (4.46, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-2.9 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 2.8-3.0 3.0=100 * HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.5-3.1 896=40, 894/3.9=38...(12) HA ASP 41 + HB3 SER 44 OK 72 100 80 90 3.5-4.7 896=40, 894/3.9=38...(16) Violated in 0 structures by 0.00 A. Peak 1000 from cnoeabs.peaks (7.82, 4.16, 62.87 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + HB2 SER 44 OK 95 100 100 95 2.1-2.8 3.9=69, 6353/1.8=37...(16) H SER 44 + HB3 SER 44 OK 94 100 100 94 3.1-3.6 3.9=69, 6353/1.8=38...(12) Violated in 0 structures by 0.00 A. Peak 1001 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 4 out of 5 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 * HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 86 97 100 88 2.5-3.1 896=38, 894/3.9=36...(12) HA ASP 41 + HB3 SER 44 OK 70 97 80 89 3.5-4.7 896=38, 894/3.9=36...(16) HA ASP 13 - HB2 SER 44 far 0 76 0 - 9.1-31.0 Violated in 0 structures by 0.00 A. Peak 1002 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1003 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB3 SER 44 - HB2 SER 44 Peak 1004 from cnoeabs.peaks (8.80, 4.16, 62.87 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HB2 SER 44 OK 97 100 100 97 2.4-3.5 4.6=61, 6363/1.8=35...(12) H PHE 45 + HB3 SER 44 OK 95 100 100 95 3.0-4.1 4.6=61, 6363/1.8=35...(11) Violated in 0 structures by 0.00 A. Peak 1005 from cnoeabs.peaks (4.46, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-2.9 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 2.8-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.5-3.1 896=40, 894/3.9=38...(12) * HA ASP 41 + HB3 SER 44 OK 72 100 80 90 3.5-4.7 896=40, 894/3.9=38...(16) Violated in 0 structures by 0.00 A. Peak 1006 from cnoeabs.peaks (7.82, 4.16, 62.87 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: H SER 44 + HB2 SER 44 OK 95 100 100 95 2.1-2.8 3.9=69, 6353/1.8=37...(16) * H SER 44 + HB3 SER 44 OK 94 100 100 94 3.1-3.6 3.9=69, 6353/1.8=38...(12) Violated in 0 structures by 0.00 A. Peak 1007 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 4 out of 5 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 86 97 100 88 2.5-3.1 896=38, 894/3.9=36...(12) HA ASP 41 + HB3 SER 44 OK 70 97 80 89 3.5-4.7 896=38, 894/3.9=36...(16) HA ASP 13 - HB2 SER 44 far 0 76 0 - 9.1-31.0 Violated in 0 structures by 0.00 A. Peak 1008 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB2 SER 44 - HB3 SER 44 Peak 1009 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1010 from cnoeabs.peaks (8.80, 4.16, 62.87 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: H PHE 45 + HB2 SER 44 OK 97 100 100 97 2.4-3.5 4.6=61, 6363/1.8=35...(12) * H PHE 45 + HB3 SER 44 OK 95 100 100 95 3.0-4.1 4.6=61, 6363/1.8=35...(11) Violated in 0 structures by 0.00 A. Peak 1011 from cnoeabs.peaks (8.80, 4.22, 60.96 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HA PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 45 + HA PHE 43 OK 39 57 85 80 4.1-4.8 6359/2.8=30, 6365=28...(10) Violated in 0 structures by 0.00 A. Peak 1012 from cnoeabs.peaks (4.22, 4.22, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 45 + HA PHE 45 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 41 41 - 100 Peak 1013 from cnoeabs.peaks (3.51, 4.22, 60.96 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 45 + HA PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PHE 45 - HA PHE 43 far 0 57 0 - 5.1-5.7 HD3 PRO 52 - HA PHE 43 far 0 38 0 - 7.8-8.8 HD3 PRO 52 - HA PHE 45 far 0 78 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 1014 from cnoeabs.peaks (3.46, 4.22, 60.96 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.3-2.4 3.0=100 HA LEU 42 + HA PHE 43 OK 32 48 70 95 4.7-4.8 4.9=50, ~6324=27...(14) HA LEU 42 - HA PHE 45 far 0 93 0 - 5.2-5.8 HB3 PHE 45 - HA PHE 43 far 0 57 0 - 6.6-7.3 HB2 TYR 117 - HA PHE 43 far 0 51 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1015 from cnoeabs.peaks (7.23, 4.22, 60.96 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 45 + HA PHE 45 OK 99 99 100 100 2.2-3.3 3.1=100 QD PHE 45 - HA PHE 43 far 0 54 0 - 4.8-6.6 Violated in 0 structures by 0.00 A. Peak 1018 from cnoeabs.peaks (8.54, 4.22, 60.96 ppm; 4.27 A): 3 out of 5 assignments used, quality = 1.00: * H MET 46 + HA PHE 45 OK 100 100 100 100 3.5-3.6 3.6=100 H MET 46 + HA PHE 43 OK 56 57 100 99 3.5-3.9 6355/3.6=49, 6379=35...(19) H LYS 48 + HA PHE 45 OK 56 57 100 97 3.7-4.1 3.8/1020=59, 6431=37...(18) H LYS 48 - HA PHE 43 far 0 26 0 - 6.0-7.0 H LEU 108 - HA ILE 101 far 0 63 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1019 from cnoeabs.peaks (8.51, 4.22, 60.96 ppm; 4.27 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 48 + HA PHE 45 OK 100 100 100 100 3.7-4.1 6431=86, 3.8/1020=59...(16) H MET 46 + HA PHE 45 OK 57 57 100 100 3.5-3.6 3.6=100 H MET 46 + HA PHE 43 OK 25 26 100 96 3.5-3.9 6355/3.6=28, 3.0/6365=26...(18) H LYS 48 - HA PHE 43 far 0 57 0 - 6.0-7.0 H LEU 108 - HA ILE 101 far 0 99 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 48 + HA PHE 45 OK 95 99 100 95 3.2-4.4 1148=56, 2.9/10469=38...(12) ! HB2 LYS 48 - HA PHE 45 far 5 100 5 - 4.6-5.6 HB3 LYS 48 - HA PHE 43 far 0 55 0 - 7.7-9.0 HB2 LYS 48 - HA PHE 43 far 0 57 0 - 9.3-10.4 Violated in 12 structures by 0.24 A. Peak 1021 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 3.77 A): 2 out of 5 assignments used, quality = 0.98: * HB3 LYS 48 + HA PHE 45 OK 95 100 100 95 3.2-4.4 1148=57, 2.9/10469=39...(11) HB ILE 101 + HA ILE 101 OK 65 65 100 100 2.8-3.0 3.0=100 HB2 LYS 48 - HA PHE 45 far 10 99 10 - 4.6-5.6 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 7.7-9.0 HB2 LYS 48 - HA PHE 43 far 0 55 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1022 from cnoeabs.peaks (3.45, 3.51, 38.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + HB2 PHE 45 OK 100 100 100 100 2.3-2.9 918=100, 10746/2.4=37...(9) HB3 PHE 45 + HB2 PHE 45 OK 92 92 100 100 1.8-1.8 1.8=100 HB2 TYR 117 - HB2 PHE 45 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 1023 from cnoeabs.peaks (8.80, 3.51, 38.81 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.1-2.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 1024 from cnoeabs.peaks (4.22, 3.51, 38.81 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 43 + HB2 PHE 45 OK 29 83 40 87 5.1-5.7 4.9/918=44, 3.6/11210=31...(8) Violated in 0 structures by 0.00 A. Peak 1025 from cnoeabs.peaks (3.51, 3.51, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB2 PHE 45 OK 100 100 - 100 Peak 1026 from cnoeabs.peaks (3.46, 3.51, 38.81 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + HB2 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 + HB2 PHE 45 OK 91 93 100 97 2.3-2.9 918=86, 10746/2.4=32...(9) HB2 TYR 117 - HB2 PHE 45 far 0 96 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 1027 from cnoeabs.peaks (7.23, 3.51, 38.81 ppm; 5.70 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 45 + HB2 PHE 45 OK 99 99 100 100 2.3-2.5 2.4=100 Violated in 0 structures by 0.00 A. Peak 1031 from cnoeabs.peaks (3.45, 3.46, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB3 PHE 45 + HB3 PHE 45 OK 92 92 - 100 Reference assignment not found: HA LEU 42 - HB3 PHE 45 Peak 1032 from cnoeabs.peaks (8.80, 3.46, 38.81 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.8-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 1033 from cnoeabs.peaks (4.22, 3.46, 38.81 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.3-2.4 3.0=100 HA PHE 43 - HB3 PHE 45 far 0 83 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 1034 from cnoeabs.peaks (3.51, 3.46, 38.81 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB3 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1035 from cnoeabs.peaks (3.46, 3.46, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 45 + HB3 PHE 45 OK 100 100 - 100 Peak 1036 from cnoeabs.peaks (7.23, 3.46, 38.81 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 45 + HB3 PHE 45 OK 99 99 100 100 2.3-2.8 2.4=100 Violated in 0 structures by 0.00 A. Peak 1040 from cnoeabs.peaks (8.54, 3.90, 57.09 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HA MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 48 + HA MET 46 OK 49 57 100 86 3.9-4.6 4.6/10681=36...(16) H CYS 121 - HA MET 46 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1041 from cnoeabs.peaks (3.90, 3.90, 57.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HA MET 46 OK 100 100 - 100 Peak 1042 from cnoeabs.peaks (2.19, 3.90, 57.09 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HA MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1043 from cnoeabs.peaks (2.72, 3.90, 57.09 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + HA MET 46 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 TYR 115 - HA MET 46 far 0 57 0 - 6.8-9.5 HB3 PHE 43 - HA MET 46 far 0 71 0 - 7.5-8.1 HB3 CYS 121 - HA MET 46 far 0 97 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (2.39, 3.90, 57.09 ppm; 5.68 A): 4 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 2.6-4.1 4.1=100 QE MET 46 + HA MET 46 OK 60 60 100 100 3.9-4.3 5.2=100 HB2 GLN 47 + HA MET 46 OK 42 57 95 77 5.9-6.6 4.7/6433=36, 6402/3.6=25...(10) HB3 PRO 118 + HA MET 46 OK 40 57 95 74 5.0-6.7 2.3/11504=39, ~2213=17...(7) Violated in 0 structures by 0.00 A. Peak 1045 from cnoeabs.peaks (3.22, 3.90, 57.09 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 46 + HA MET 46 OK 100 100 100 100 3.5-3.8 4.1=100 HB3 TYR 117 - HA MET 46 far 10 100 10 - 6.3-10.0 Violated in 0 structures by 0.00 A. Peak 1046 from cnoeabs.peaks (2.42, 3.90, 57.09 ppm; 5.26 A): 4 out of 5 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 3.9-4.3 5.2=100 HB3 PRO 118 + HA MET 46 OK 67 100 90 75 5.0-6.7 2.3/11504=35...(7) HG2 MET 46 + HA MET 46 OK 60 60 100 100 2.6-4.1 4.1=100 HG3 GLN 47 + HA MET 46 OK 35 99 45 79 5.3-7.0 1119/3.6=40, 4.9/6433=29...(8) HG2 GLN 47 - HA MET 46 poor 19 99 25 77 5.2-7.6 1128/3.6=40, 4.9/6433=29...(9) Violated in 0 structures by 0.00 A. Peak 1047 from cnoeabs.peaks (7.99, 3.90, 57.09 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA MET 46 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 51 + HA MET 46 OK 75 76 100 98 4.2-5.4 4.0/10501=57...(10) Violated in 0 structures by 0.00 A. Peak 1051 from cnoeabs.peaks (2.19, 2.19, 31.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 HB3 PRO 57 + HB3 PRO 57 OK 83 83 - 100 Peak 1052 from cnoeabs.peaks (2.72, 2.19, 31.86 ppm; 4.75 A): 1 out of 8 assignments used, quality = 1.00: * HB3 MET 46 + HB2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB2 MET 46 poor 17 57 30 - 4.6-7.5 HB3 PHE 43 - HB2 MET 46 far 4 71 5 - 4.7-7.2 HB3 TYR 115 - HB3 PRO 57 far 0 46 0 - 6.5-9.2 HB3 ASP 16 - HB3 PRO 57 far 0 62 0 - 8.1-17.0 HB2 ASN 54 - HB3 PRO 57 far 0 48 0 - 8.9-12.7 HG3 MET 113 - HB3 PRO 57 far 0 50 0 - 9.1-14.1 HB2 ASN 54 - HB2 MET 46 far 0 60 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1053 from cnoeabs.peaks (2.39, 2.19, 31.86 ppm; 4.21 A): 2 out of 10 assignments used, quality = 1.00: * HG2 MET 46 + HB2 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 46 + HB2 MET 46 OK 60 60 100 100 1.9-3.1 4.2=100 HG2 MET 59 - HB3 PRO 57 far 4 88 5 - 4.0-8.7 HB2 GLN 47 - HB2 MET 46 far 3 57 5 - 4.9-7.0 HB3 PRO 118 - HB2 MET 46 far 0 57 0 - 5.2-7.9 HG3 MET 59 - HB3 PRO 57 far 0 89 0 - 5.7-9.4 QE MET 46 - HB3 PRO 57 far 0 48 0 - 7.4-10.0 HG3 GLN 25 - HB3 PRO 57 far 0 81 0 - 9.6-13.2 HG3 MET 11 - HB2 MET 46 far 0 95 0 - 9.8-34.6 HG2 GLN 25 - HB3 PRO 57 far 0 89 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1055 from cnoeabs.peaks (2.42, 2.19, 31.86 ppm; 4.95 A): 2 out of 9 assignments used, quality = 1.00: * QE MET 46 + HB2 MET 46 OK 100 100 100 100 1.9-3.1 4.2=100 HG2 MET 46 + HB2 MET 46 OK 60 60 100 100 2.2-3.0 3.0=100 HB3 PRO 118 - HB2 MET 46 far 10 100 10 - 5.2-7.9 HG2 GLN 47 - HB2 MET 46 far 10 99 10 - 5.8-8.4 HG3 GLN 47 - HB2 MET 46 far 5 99 5 - 5.8-7.8 HG3 MET 59 - HB3 PRO 57 far 5 46 10 - 5.7-9.4 QE MET 46 - HB3 PRO 57 far 0 90 0 - 7.4-10.0 HG3 GLN 25 - HB3 PRO 57 far 0 76 0 - 9.6-13.2 HG2 GLN 25 - HB3 PRO 57 far 0 46 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1058 from cnoeabs.peaks (8.54, 2.72, 31.86 ppm; 5.54 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HB3 MET 46 OK 100 100 100 100 2.4-3.6 4.0=100 H LYS 48 + HB3 MET 46 OK 43 57 100 74 5.5-6.1 6434/4.6=34, 1040/3.0=30...(6) H CYS 121 - HB3 MET 46 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1059 from cnoeabs.peaks (3.90, 2.72, 31.86 ppm; 5.84 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HB3 MET 46 OK 100 100 100 100 2.3-2.5 3.0=100 HA TYR 112 - HB3 MET 46 far 0 97 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1060 from cnoeabs.peaks (2.19, 2.72, 31.86 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HB3 MET 46 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 1061 from cnoeabs.peaks (2.72, 2.72, 31.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 46 + HB3 MET 46 OK 100 100 - 100 Peak 1062 from cnoeabs.peaks (2.39, 2.72, 31.86 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HB3 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 46 + HB3 MET 46 OK 60 60 100 100 1.9-3.1 4.2=100 HB3 PRO 118 - HB3 MET 46 poor 14 57 25 - 5.2-7.9 HB2 GLN 47 - HB3 MET 46 far 6 57 10 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 1064 from cnoeabs.peaks (2.42, 2.72, 31.86 ppm; 4.96 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 46 + HB3 MET 46 OK 100 100 100 100 1.9-3.1 4.2=100 HG2 MET 46 + HB3 MET 46 OK 60 60 100 100 2.2-3.0 3.0=100 HB3 PRO 118 + HB3 MET 46 OK 23 100 35 66 5.2-7.9 ~11504=19, ~2213=18...(12) HG3 GLN 47 - HB3 MET 46 far 5 99 5 - 5.6-8.2 HG2 GLN 47 - HB3 MET 46 far 5 99 5 - 5.6-8.5 Violated in 0 structures by 0.00 A. Peak 1066 from cnoeabs.peaks (8.54, 2.39, 34.70 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HG2 MET 46 OK 100 100 100 100 2.3-3.6 9795/1.8=94, 5.1=78...(21) H LYS 48 + HG2 MET 46 OK 27 57 65 73 4.8-6.5 4.6/6402=28, 1074/1.8=24...(10) H CYS 121 - HG2 MET 46 far 0 100 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 1067 from cnoeabs.peaks (3.90, 2.39, 34.70 ppm; 6.39 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HG2 MET 46 OK 100 100 100 100 2.6-4.1 4.1=100 HA TYR 112 - HG2 MET 46 far 0 97 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 1068 from cnoeabs.peaks (2.19, 2.39, 34.70 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HG2 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1069 from cnoeabs.peaks (2.72, 2.39, 34.70 ppm; 5.55 A): 3 out of 6 assignments used, quality = 1.00: * HB3 MET 46 + HG2 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 43 + HG2 MET 46 OK 67 71 95 100 4.3-6.5 ~971=48, ~10486=46...(24) HB3 TYR 115 + HG2 MET 46 OK 29 57 50 100 3.9-7.7 2.5/4725=66, ~10482=64...(22) HB2 ASN 54 - HG2 MET 46 far 0 60 0 - 8.0-12.3 HB3 TYR 70 - HG2 MET 46 far 0 99 0 - 9.6-13.8 HB3 GLU 120 - HG2 MET 46 far 0 100 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1070 from cnoeabs.peaks (2.39, 2.39, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 46 + HG2 MET 46 OK 100 100 - 100 Peak 1071 from cnoeabs.peaks (3.22, 2.39, 34.70 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 46 + HG2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 117 - HG2 MET 46 far 0 100 0 - 7.1-10.5 HD3 ARG 55 - HG2 MET 46 far 0 60 0 - 9.3-16.3 Violated in 0 structures by 0.00 A. Peak 1072 from cnoeabs.peaks (2.42, 2.39, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG2 MET 46 + HG2 MET 46 OK 60 60 - 100 Reference assignment not found: QE MET 46 - HG2 MET 46 Peak 1074 from cnoeabs.peaks (8.54, 3.22, 34.70 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: * H MET 46 + HG3 MET 46 OK 100 100 100 100 1.9-2.8 9795=91, 1082/3.3=69...(20) H LYS 48 + HG3 MET 46 OK 42 57 95 77 4.3-7.0 4.6/6403=27, 1040/4.1=19...(11) Violated in 0 structures by 0.00 A. Peak 1075 from cnoeabs.peaks (3.90, 3.22, 34.70 ppm; 5.82 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HG3 MET 46 OK 100 100 100 100 3.5-3.8 4.1=100 HA TYR 112 - HG3 MET 46 far 0 96 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1076 from cnoeabs.peaks (2.19, 3.22, 34.70 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HG3 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1077 from cnoeabs.peaks (2.72, 3.22, 34.70 ppm; 6.65 A): 3 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 71 71 100 100 3.8-5.1 ~971=66, ~10486=65...(18) HB3 TYR 115 + HG3 MET 46 OK 57 57 100 100 4.6-7.4 ~10482=84, ~10691=82...(20) HB2 ASN 54 - HG3 MET 46 far 0 60 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 1078 from cnoeabs.peaks (2.39, 3.22, 34.70 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HG3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HG3 MET 46 OK 60 60 100 100 2.6-3.4 3.3=100 HB2 GLN 47 - HG3 MET 46 poor 13 57 45 50 3.7-6.9 4.0/6403=17, 4.7/1074=9...(12) HB3 PRO 118 - HG3 MET 46 far 0 57 0 - 7.4-9.7 HG3 MET 11 - HG3 MET 46 far 0 94 0 - 8.4-33.9 Violated in 0 structures by 0.00 A. Peak 1079 from cnoeabs.peaks (3.22, 3.22, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 46 + HG3 MET 46 OK 100 100 - 100 Peak 1080 from cnoeabs.peaks (2.42, 3.22, 34.70 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 2.6-3.4 3.3=100 HG2 MET 46 + HG3 MET 46 OK 60 60 100 100 1.8-1.8 1.8=100 HG2 GLN 47 - HG3 MET 46 far 15 99 15 - 3.8-8.7 HG3 GLN 47 - HG3 MET 46 poor 13 99 25 54 3.8-8.4 4.9/6403=23, 4.9/1074=12...(10) HB3 PRO 118 - HG3 MET 46 far 0 100 0 - 7.4-9.7 HG2 MET 11 - HG3 MET 46 far 0 76 0 - 9.8-33.6 Violated in 0 structures by 0.00 A. Peak 1082 from cnoeabs.peaks (8.54, 2.42, 18.74 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 4.3-4.7 2.9/1083=60, 9795/3.3=60...(15) H LYS 48 - QE MET 46 far 0 57 0 - 5.9-7.0 H GLN 111 - QE MET 46 far 0 98 0 - 7.9-9.7 H CYS 121 - QE MET 46 far 0 100 0 - 8.6-11.0 Violated in 20 structures by 0.42 A. Peak 1083 from cnoeabs.peaks (3.90, 2.42, 18.74 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 3.9-4.3 3.0/1084=73, 3.0/1085=70...(15) HA TYR 112 - QE MET 46 far 0 97 0 - 6.5-7.4 Violated in 2 structures by 0.01 A. Peak 1084 from cnoeabs.peaks (2.19, 2.42, 18.74 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.98: * HB2 MET 46 + QE MET 46 OK 98 100 100 98 1.9-3.1 1.8/1085=69, 4.2=62...(12) HB2 MET 113 - QE MET 46 far 0 100 0 - 6.6-8.5 HB3 PRO 57 - QE MET 46 far 0 97 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1085 from cnoeabs.peaks (2.72, 2.42, 18.74 ppm; 3.44 A): 2 out of 8 assignments used, quality = 0.99: * HB3 MET 46 + QE MET 46 OK 98 100 100 98 1.9-3.1 1.8/1084=70, 4.2=56...(12) HB3 TYR 115 + QE MET 46 OK 56 57 100 98 1.9-4.3 2.9/10696=63...(16) HB3 PHE 43 - QE MET 46 far 0 71 0 - 4.5-6.0 HB2 ASN 54 - QE MET 46 far 0 60 0 - 6.9-8.7 HG3 MET 113 - QE MET 46 far 0 63 0 - 7.4-9.1 HB3 GLU 120 - QE MET 46 far 0 100 0 - 8.4-11.6 HB3 TYR 70 - QE MET 46 far 0 99 0 - 8.6-10.2 HB3 CYS 121 - QE MET 46 far 0 97 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 1086 from cnoeabs.peaks (2.39, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: QE MET 46 + QE MET 46 OK 60 60 - 100 Reference assignment not found: HG2 MET 46 - QE MET 46 Peak 1087 from cnoeabs.peaks (3.22, 2.42, 18.74 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 46 + QE MET 46 OK 100 100 100 100 2.6-3.4 3.3=100 HB3 TYR 117 - QE MET 46 far 10 100 10 - 3.7-6.7 HD3 ARG 55 - QE MET 46 far 0 60 0 - 6.6-11.7 Violated in 0 structures by 0.00 A. Peak 1088 from cnoeabs.peaks (2.42, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 46 + QE MET 46 OK 100 100 - 100 Peak 1090 from cnoeabs.peaks (7.99, 3.80, 59.57 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA GLN 47 OK 100 100 100 100 2.7-2.8 2.9=100 H THR 51 + HA GLN 47 OK 57 76 100 76 2.3-3.6 4.8/10471=28...(11) Violated in 0 structures by 0.00 A. Peak 1091 from cnoeabs.peaks (3.80, 3.80, 59.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 47 + HA GLN 47 OK 100 100 - 100 Peak 1092 from cnoeabs.peaks (2.36, 3.80, 59.57 ppm; 3.86 A): 3 out of 4 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.4-3.0 2.9=100 HG2 MET 46 + HA GLN 47 OK 30 57 65 80 3.0-6.4 ~6400=24, 6402/2.9=17...(17) HG3 MET 11 - HA GLN 47 far 0 89 0 - 5.8-35.4 Violated in 0 structures by 0.00 A. Peak 1093 from cnoeabs.peaks (2.33, 3.80, 59.57 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 1094 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.64 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 QE MET 46 + HA GLN 47 OK 25 99 35 74 4.0-5.5 10684/2.9=20...(18) HG2 MET 11 - HA GLN 47 far 0 92 0 - 7.3-35.3 HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1095 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.64 A): 3 out of 5 assignments used, quality = 1.00: HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 QE MET 46 + HA GLN 47 OK 25 99 35 74 4.0-5.5 10684/2.9=20...(18) HG2 MET 11 - HA GLN 47 far 0 92 0 - 7.3-35.3 HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1098 from cnoeabs.peaks (8.51, 3.80, 59.57 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + HA GLN 47 OK 100 100 100 100 3.5-3.6 3.6=100 H MET 46 + HA GLN 47 OK 36 57 90 70 5.1-5.4 ~6396=26, ~6407=20...(10) Violated in 0 structures by 0.00 A. Peak 1099 from cnoeabs.peaks (4.47, 2.36, 28.08 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 44 + HB2 GLN 47 OK 100 100 100 100 3.6-4.5 6395/4.0=69, 997=56...(13) HA ASP 41 - HB2 GLN 47 far 0 97 0 - 8.5-9.7 HA ASP 13 - HB2 GLN 47 far 0 76 0 - 9.3-28.8 Violated in 0 structures by 0.00 A. Peak 1100 from cnoeabs.peaks (7.99, 2.36, 28.08 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.5-3.5 4.0=100 H THR 51 - HB2 GLN 47 poor 10 76 30 45 4.4-5.9 1090/2.9=24...(5) Violated in 0 structures by 0.00 A. Peak 1101 from cnoeabs.peaks (3.80, 2.36, 28.08 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.2-2.5 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 73 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 1102 from cnoeabs.peaks (2.36, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 47 + HB2 GLN 47 OK 100 100 - 100 Peak 1103 from cnoeabs.peaks (2.33, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLN 47 + HB2 GLN 47 OK 78 78 - 100 Reference assignment not found: HB3 GLN 47 - HB2 GLN 47 Peak 1104 from cnoeabs.peaks (2.42, 2.36, 28.08 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 - HB2 GLN 47 far 10 99 10 - 4.8-6.6 HG2 MET 11 - HB2 GLN 47 far 0 92 0 - 5.5-35.3 Violated in 0 structures by 0.00 A. Peak 1105 from cnoeabs.peaks (2.42, 2.36, 28.08 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 - HB2 GLN 47 far 10 99 10 - 4.8-6.6 HG2 MET 11 - HB2 GLN 47 far 0 92 0 - 5.5-35.3 Violated in 0 structures by 0.00 A. Peak 1108 from cnoeabs.peaks (8.51, 2.36, 28.08 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HB2 GLN 47 OK 100 100 100 100 3.9-4.2 4.7=87, 6434/4.0=65...(11) H MET 46 - HB2 GLN 47 poor 11 57 20 - 4.9-6.1 Violated in 0 structures by 0.00 A. Peak 1109 from cnoeabs.peaks (4.47, 2.33, 28.08 ppm; 5.89 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 44 + HB3 GLN 47 OK 100 100 100 100 2.2-4.5 6395/4.0=87, 6430/4.7=71...(13) HA ASP 41 - HB3 GLN 47 far 0 97 0 - 7.4-10.0 HA ASP 13 - HB3 GLN 47 far 0 76 0 - 9.5-29.5 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (7.99, 2.33, 28.08 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.1-3.6 4.0=100 H THR 51 - HB3 GLN 47 far 8 76 10 - 4.8-6.1 Violated in 0 structures by 0.00 A. Peak 1111 from cnoeabs.peaks (3.80, 2.33, 28.08 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 50 - HB3 GLN 47 far 0 73 0 - 5.6-8.8 Violated in 0 structures by 0.00 A. Peak 1112 from cnoeabs.peaks (2.36, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLN 47 + HB3 GLN 47 OK 78 78 - 100 Reference assignment not found: HB2 GLN 47 - HB3 GLN 47 Peak 1113 from cnoeabs.peaks (2.33, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 47 + HB3 GLN 47 OK 100 100 - 100 Peak 1114 from cnoeabs.peaks (2.42, 2.33, 28.08 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 - HB3 GLN 47 far 5 99 5 - 4.7-6.7 HG2 MET 11 - HB3 GLN 47 far 0 92 0 - 6.8-35.1 Violated in 0 structures by 0.00 A. Peak 1115 from cnoeabs.peaks (2.42, 2.33, 28.08 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 - HB3 GLN 47 far 5 99 5 - 4.7-6.7 HG2 MET 11 - HB3 GLN 47 far 0 92 0 - 6.8-35.1 Violated in 0 structures by 0.00 A. Peak 1118 from cnoeabs.peaks (8.51, 2.33, 28.08 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + HB3 GLN 47 OK 100 100 100 100 2.7-3.8 4.7=85, 6434/4.0=64...(10) H MET 46 + HB3 GLN 47 OK 42 57 80 91 4.3-6.1 3.0/6407=44, ~6407=23...(16) Violated in 0 structures by 0.00 A. Peak 1119 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: H GLN 47 + HG3 GLN 47 OK 96 100 100 96 2.1-4.3 4.9=55, 6434/4.9=40...(13) * H GLN 47 + HG2 GLN 47 OK 96 100 100 96 2.1-4.5 4.9=55, 6434/4.9=40...(16) H THR 51 - HG2 GLN 47 far 0 76 0 - 5.1-7.2 H THR 51 - HG3 GLN 47 far 0 76 0 - 5.1-6.5 H ARG 140 - HG3 GLN 133 far 0 98 0 - 8.1-8.6 H ARG 140 - HG2 GLN 133 far 0 99 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1120 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 73 0 - 5.8-8.6 HA THR 110 - HG3 GLN 133 far 0 87 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1121 from cnoeabs.peaks (2.36, 2.42, 33.10 ppm; 4.11 A): 4 out of 8 assignments used, quality = 1.00: HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 MET 46 - HG2 GLN 47 far 6 57 10 - 4.0-8.7 HG2 MET 46 - HG3 GLN 47 far 6 57 10 - 4.3-8.2 HG3 MET 11 - HG3 GLN 47 far 4 89 5 - 4.7-38.1 HG3 MET 11 - HG2 GLN 47 far 0 89 0 - 5.9-37.7 Violated in 0 structures by 0.00 A. Peak 1122 from cnoeabs.peaks (2.33, 2.42, 33.10 ppm; 4.11 A): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1123 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 * HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1124 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG3 GLN 47 - HG2 GLN 47 Peak 1125 from cnoeabs.peaks (7.49, 2.42, 33.10 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 * HE21 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 7.9-11.5 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 1126 from cnoeabs.peaks (6.88, 2.42, 33.10 ppm; 5.23 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 * HE22 GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HZ PHE 23 - HG2 GLN 47 far 0 100 0 - 8.5-21.4 HZ PHE 23 - HG3 GLN 47 far 0 100 0 - 9.1-22.7 Violated in 0 structures by 0.00 A. Peak 1127 from cnoeabs.peaks (8.51, 2.42, 33.10 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: H LYS 48 + HG3 GLN 47 OK 100 100 100 100 1.9-3.4 4.9=57, 1108/3.0=54...(20) * H LYS 48 + HG2 GLN 47 OK 99 100 100 99 2.0-4.0 4.9=57, 1108/3.0=54...(15) H MET 46 - HG3 GLN 47 poor 18 57 35 90 3.7-6.9 3.0/1128=31, ~1128=20...(18) H MET 46 - HG2 GLN 47 far 9 57 15 - 3.6-6.9 Violated in 0 structures by 0.00 A. Peak 1128 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: * H GLN 47 + HG3 GLN 47 OK 96 100 100 96 2.1-4.3 4.9=55, 6434/4.9=40...(13) H GLN 47 + HG2 GLN 47 OK 96 100 100 96 2.1-4.5 4.9=55, 6434/4.9=40...(16) H THR 51 - HG2 GLN 47 far 0 76 0 - 5.1-7.2 H THR 51 - HG3 GLN 47 far 0 76 0 - 5.1-6.5 H ARG 140 - HG3 GLN 133 far 0 98 0 - 8.1-8.6 H ARG 140 - HG2 GLN 133 far 0 99 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1129 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 73 0 - 5.8-8.6 HA THR 110 - HG3 GLN 133 far 0 87 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1130 from cnoeabs.peaks (2.36, 2.42, 33.10 ppm; 4.11 A): 4 out of 8 assignments used, quality = 1.00: * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 MET 46 - HG2 GLN 47 far 6 57 10 - 4.0-8.7 HG2 MET 46 - HG3 GLN 47 far 6 57 10 - 4.3-8.2 HG3 MET 11 - HG3 GLN 47 far 4 89 5 - 4.7-38.1 HG3 MET 11 - HG2 GLN 47 far 0 89 0 - 5.9-37.7 Violated in 0 structures by 0.00 A. Peak 1131 from cnoeabs.peaks (2.33, 2.42, 33.10 ppm; 4.11 A): 4 out of 4 assignments used, quality = 1.00: HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1132 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG2 GLN 47 - HG3 GLN 47 Peak 1133 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1134 from cnoeabs.peaks (7.49, 2.42, 33.10 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 7.9-11.5 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 1135 from cnoeabs.peaks (6.88, 2.42, 33.10 ppm; 5.23 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HZ PHE 23 - HG2 GLN 47 far 0 100 0 - 8.5-21.4 HZ PHE 23 - HG3 GLN 47 far 0 100 0 - 9.1-22.7 Violated in 0 structures by 0.00 A. Peak 1136 from cnoeabs.peaks (8.51, 2.42, 33.10 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 48 + HG3 GLN 47 OK 100 100 100 100 1.9-3.4 4.9=57, 1108/3.0=54...(20) H LYS 48 + HG2 GLN 47 OK 99 100 100 99 2.0-4.0 4.9=57, 1108/3.0=54...(15) H MET 46 - HG3 GLN 47 poor 18 57 35 90 3.7-6.9 3.0/1128=31, ~1128=20...(18) H MET 46 - HG2 GLN 47 far 9 57 15 - 3.6-6.9 Violated in 0 structures by 0.00 A. Peak 1137 from cnoeabs.peaks (8.51, 3.95, 59.08 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HA LYS 48 OK 100 100 100 100 2.8-2.9 3.0=100 H MET 46 - HA LYS 48 far 0 57 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 1138 from cnoeabs.peaks (3.95, 3.95, 59.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HA LYS 48 OK 100 100 - 100 Peak 1139 from cnoeabs.peaks (1.87, 3.95, 59.08 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1140 from cnoeabs.peaks (1.87, 3.95, 59.08 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1141 from cnoeabs.peaks (1.45, 3.95, 59.08 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-4.0 1173=100, 1.8/1184=68...(35) Violated in 12 structures by 0.21 A. Peak 1142 from cnoeabs.peaks (1.60, 3.95, 59.08 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-4.2 3.8=100 HG3 ARG 49 - HA LYS 48 far 0 95 0 - 4.9-7.0 Violated in 4 structures by 0.03 A. Peak 1143 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.91: * HD2 LYS 48 + HA LYS 48 OK 70 100 70 100 4.3-5.3 3.0/1173=69, 3.0/1184=66...(43) HD3 LYS 48 + HA LYS 48 OK 69 99 70 100 3.8-5.4 3.0/1173=69, 3.0/1184=66...(43) Violated in 19 structures by 0.21 A. Peak 1144 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 48 + HA LYS 48 OK 99 99 100 100 4.3-5.3 3.0/1173=84, 3.0/1184=81...(43) * HD3 LYS 48 + HA LYS 48 OK 85 100 85 100 3.8-5.4 3.0/1173=84, 3.0/1184=81...(43) Violated in 0 structures by 0.00 A. Peak 1145 from cnoeabs.peaks (2.95, 3.95, 59.08 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.4-5.9 6.0=100 HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.8-6.1 6.0=100 Violated in 0 structures by 0.00 A. Peak 1146 from cnoeabs.peaks (2.95, 3.95, 59.08 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.8-6.1 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.4-5.9 6.0=100 Violated in 0 structures by 0.00 A. Peak 1147 from cnoeabs.peaks (7.39, 3.95, 59.08 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + HA LYS 48 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (4.22, 1.87, 31.89 ppm; 3.46 A): 2 out of 7 assignments used, quality = 0.95: HA PHE 45 + HB3 LYS 48 OK 85 98 90 96 3.2-4.4 1020=79, 10469/2.9=32...(10) HA LYS 85 + HB3 LYS 85 OK 68 68 100 100 2.3-3.0 2.9=100 ! HA PHE 45 - HB2 LYS 48 far 0 100 0 - 4.6-5.6 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 7.7-9.0 HA LYS 85 - HB3 LYS 76 far 0 88 0 - 8.2-9.4 HA PHE 43 - HB2 LYS 48 far 0 83 0 - 9.3-10.4 HA PHE 67 - HB2 LYS 36 far 0 62 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1149 from cnoeabs.peaks (8.51, 1.87, 31.89 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 48 + HB2 LYS 48 OK 99 100 100 99 3.4-3.6 3.8=57, 1183/2.9=46...(20) H LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.1-2.6 3.8=57, 1183/2.9=46...(24) H MET 46 - HB3 LYS 48 far 0 54 0 - 5.1-6.5 H MET 46 - HB2 LYS 48 far 0 57 0 - 6.5-7.7 H VAL 80 - HB3 LYS 76 far 0 74 0 - 7.6-9.0 H VAL 80 - HB3 LYS 85 far 0 55 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1150 from cnoeabs.peaks (3.95, 1.87, 31.89 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-2.8 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HA LYS 86 - HB3 LYS 85 far 0 49 0 - 4.8-6.3 HA GLU 75 - HB3 LYS 76 far 0 60 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 76 far 0 66 0 - 7.9-8.9 HA3 GLY 94 - HB3 LYS 76 far 0 89 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1151 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 48 + HB2 LYS 48 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 83 83 - 100 HB3 LYS 85 + HB3 LYS 85 OK 67 67 - 100 Peak 1152 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 LYS 48 + HB2 LYS 48 OK 99 99 - 100 HB3 LYS 48 + HB3 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 92 92 - 100 HB3 LYS 76 + HB3 LYS 76 OK 74 74 - 100 HB3 LYS 85 + HB3 LYS 85 OK 61 61 - 100 Reference assignment not found: HB3 LYS 48 - HB2 LYS 48 Peak 1153 from cnoeabs.peaks (1.45, 1.87, 31.89 ppm; 3.27 A): 3 out of 9 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.7-3.0 2.9=100 HB2 LYS 76 + HB3 LYS 76 OK 84 84 100 100 1.8-1.8 1.8=100 HG3 LYS 86 - HB3 LYS 85 far 0 51 0 - 4.4-6.3 HB2 LYS 76 - HB3 LYS 85 far 0 64 0 - 4.7-7.1 HG12 ILE 91 - HB3 LYS 76 far 0 62 0 - 5.4-7.0 HG LEU 126 - HB3 LYS 76 far 0 77 0 - 7.0-10.6 HG12 ILE 91 - HB3 LYS 85 far 0 45 0 - 7.5-10.0 HG3 LYS 86 - HB3 LYS 76 far 0 68 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1154 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.55 A): 7 out of 14 assignments used, quality = 1.00: * HG3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-2.8 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 89 89 100 100 2.7-3.0 3.0=100 HB2 LEU 87 + HB3 LYS 76 OK 59 79 75 99 2.9-6.0 8880/8801=34, ~10772=30...(30) HD3 LYS 85 + HB3 LYS 85 OK 38 38 100 100 2.0-3.6 3.6=98, 1.8/2640=35...(49) HG3 ARG 49 + HB2 LYS 48 OK 26 95 40 69 3.3-7.9 1274/4.3=32, 3493/3.8=13...(14) HG3 ARG 49 + HB3 LYS 48 OK 25 91 40 68 3.5-8.1 1274/4.3=32, 3493/3.8=13...(14) HB2 LEU 87 - HB3 LYS 85 poor 15 60 25 - 2.4-6.3 HD3 LYS 85 - HB3 LYS 76 far 5 53 10 - 3.6-8.2 HG3 LYS 34 - HB2 LYS 36 far 0 55 0 - 6.4-10.2 HD2 LYS 24 - HB2 LYS 36 far 0 55 0 - 7.8-12.7 HB2 LEU 79 - HB3 LYS 76 far 0 88 0 - 7.9-9.1 HG3 ARG 109 - HB3 LYS 85 far 0 45 0 - 9.5-14.1 HG3 ARG 109 - HB3 LYS 76 far 0 62 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.43 A): 4 out of 9 assignments used, quality = 1.00: * HD2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-3.5 3.6=86, 1178/2.9=34...(65) HD3 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.1-4.1 3.6=86, 1178/2.9=34...(66) HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.0-4.2 3.6=86, 1178/2.9=34...(70) HD3 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.3-3.6 3.6=86, 1178/2.9=34...(71) HG2 ARG 89 - HB3 LYS 85 far 0 69 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 64 0 - 8.3-11.4 HG2 ARG 89 - HB3 LYS 76 far 0 89 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 89 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 89 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1156 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.67 A): 5 out of 13 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.1-4.1 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.4-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.0-4.2 3.6=100 HB2 LYS 85 + HB3 LYS 85 OK 38 38 100 100 1.8-1.8 1.8=100 HD2 LYS 86 - HB3 LYS 85 far 0 36 0 - 4.6-7.1 HB2 LYS 85 - HB3 LYS 76 far 0 53 0 - 5.7-7.8 HG2 ARG 89 - HB3 LYS 85 far 0 67 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 79 0 - 8.3-11.4 HG2 ARG 89 - HB3 LYS 76 far 0 87 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 87 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 84 0 - 9.4-11.8 HD2 LYS 86 - HB3 LYS 76 far 0 50 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 9 out of 13 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.7 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 60 89 85 79 3.8-8.3 11509/2.9=32...(17) HE3 LYS 85 + HB3 LYS 76 OK 57 87 85 77 3.9-8.7 ~11509=24, 11509/2.9=17...(16) HB3 TYR 27 + HB2 LYS 36 OK 37 75 50 100 5.1-7.8 3.0/10970=79...(21) HB2 ASP 30 - HB2 LYS 36 far 0 55 0 - 8.2-12.5 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.5-10.5 HA VAL 71 - HB3 LYS 76 far 0 66 0 - 8.5-9.1 HB2 HIS 14 - HB2 LYS 36 far 0 57 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1158 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 9 out of 12 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 60 89 85 78 3.8-8.3 11509/2.9=32...(17) HE3 LYS 85 + HB3 LYS 76 OK 58 89 85 76 3.9-8.7 ~11509=24, 11509/2.9=17...(16) HB3 TYR 27 + HB2 LYS 36 OK 33 67 50 100 5.1-7.8 3.0/10970=79, ~10971=56...(21) HB3 PHE 67 - HB2 LYS 36 far 0 91 0 - 8.5-10.5 HA VAL 71 - HB3 LYS 76 far 0 57 0 - 8.5-9.1 HB2 HIS 14 - HB2 LYS 36 far 0 67 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1159 from cnoeabs.peaks (7.39, 1.87, 31.89 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 49 + HB2 LYS 48 OK 99 100 100 99 3.1-4.3 4.3=79, 6453/3.8=59...(13) H ARG 49 + HB3 LYS 48 OK 97 98 100 99 3.1-4.1 4.3=79, 6453/3.8=59...(13) H GLY 77 + HB3 LYS 76 OK 50 55 100 92 2.9-3.2 4.6=64, 6820/6813=41...(10) H ASP 41 - HB2 LYS 36 far 0 89 0 - 6.3-7.7 H GLY 77 - HB3 LYS 85 far 0 40 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 1160 from cnoeabs.peaks (4.22, 1.87, 31.89 ppm; 3.52 A): 3 out of 9 assignments used, quality = 1.00: * HA PHE 45 + HB3 LYS 48 OK 97 100 100 97 3.2-4.4 1020=82, 10469/2.9=33...(10) HA LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.7-2.9 3.0=100 HA LYS 85 + HB3 LYS 85 OK 55 55 100 100 2.3-3.0 2.9=100 HA PHE 45 - HB2 LYS 48 far 0 98 0 - 4.6-5.6 HB THR 92 - HB3 LYS 93 far 0 39 0 - 4.9-5.7 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 7.7-9.0 HA LYS 85 - HB3 LYS 76 far 0 68 0 - 8.2-9.4 HA PHE 43 - HB2 LYS 48 far 0 78 0 - 9.3-10.4 HA PHE 67 - HB2 LYS 36 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1161 from cnoeabs.peaks (8.51, 1.87, 31.89 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.1-2.6 3.8=74, 1183/2.9=55...(24) H LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.4-3.6 3.8=74, 1183/2.9=55...(21) H MET 46 - HB3 LYS 48 far 0 57 0 - 5.1-6.5 H MET 46 - HB2 LYS 48 far 0 54 0 - 6.5-7.7 H VAL 80 - HB3 LYS 76 far 0 55 0 - 7.6-9.0 H VAL 80 - HB3 LYS 85 far 0 44 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1162 from cnoeabs.peaks (3.95, 1.87, 31.89 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-2.8 3.0=100 HA LYS 86 - HB3 LYS 85 far 0 39 0 - 4.8-6.3 HA3 GLY 94 - HB3 LYS 93 far 0 68 0 - 5.1-5.7 HA GLU 75 - HB3 LYS 76 far 0 43 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 76 far 0 49 0 - 7.9-8.9 HA3 GLY 94 - HB3 LYS 76 far 0 69 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1163 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 48 + HB3 LYS 48 OK 99 99 - 100 HB2 LYS 48 + HB2 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 92 92 - 100 HB3 LYS 76 + HB3 LYS 76 OK 63 63 - 100 HB3 LYS 85 + HB3 LYS 85 OK 54 54 - 100 HB3 LYS 93 + HB3 LYS 93 OK 46 46 - 100 Reference assignment not found: HB2 LYS 48 - HB3 LYS 48 Peak 1164 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 48 + HB3 LYS 48 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 93 93 - 100 HB3 LYS 93 + HB3 LYS 93 OK 56 56 - 100 HB3 LYS 76 + HB3 LYS 76 OK 55 55 - 100 HB3 LYS 85 + HB3 LYS 85 OK 49 49 - 100 Peak 1165 from cnoeabs.peaks (1.45, 1.87, 31.89 ppm; 3.38 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-2.9 2.9=100 HB2 LYS 76 + HB3 LYS 76 OK 64 64 100 100 1.8-1.8 1.8=100 HG3 LYS 86 - HB3 LYS 85 far 0 40 0 - 4.4-6.3 HB2 LYS 76 - HB3 LYS 85 far 0 52 0 - 4.7-7.1 HG12 ILE 91 - HB3 LYS 76 far 0 45 0 - 5.4-7.0 HG12 ILE 91 - HB3 LYS 93 far 0 44 0 - 6.5-8.3 HG LEU 126 - HB3 LYS 76 far 0 58 0 - 7.0-10.6 HG12 ILE 91 - HB3 LYS 85 far 0 36 0 - 7.5-10.0 HG3 LYS 86 - HB3 LYS 76 far 0 50 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1166 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.82 A): 7 out of 17 assignments used, quality = 1.00: * HG3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-3.0 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 90 90 100 100 2.7-3.0 3.0=100 HB2 LEU 87 + HB3 LYS 76 OK 44 60 75 99 2.9-6.0 8880/8801=40, ~10772=35...(30) HD3 LYS 85 + HB3 LYS 85 OK 30 30 100 100 2.0-3.6 3.6=100 HG3 ARG 49 + HB3 LYS 48 OK 29 95 40 77 3.5-8.1 1274/4.3=37, 3493/3.8=15...(16) HG3 ARG 49 + HB2 LYS 48 OK 28 91 40 78 3.3-7.9 1274/4.3=37, 3493/3.8=15...(16) HB2 LEU 87 - HB3 LYS 85 poor 12 48 25 - 2.4-6.3 HD3 LYS 85 - HB3 LYS 76 far 4 38 10 - 3.6-8.2 HG3 LYS 34 - HB2 LYS 36 far 0 56 0 - 6.4-10.2 HB2 LEU 97 - HB3 LYS 93 far 0 67 0 - 6.7-9.7 HD2 LYS 24 - HB2 LYS 36 far 0 56 0 - 7.8-12.7 HB2 LEU 79 - HB3 LYS 76 far 0 68 0 - 7.9-9.1 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 8.8-10.5 HG3 ARG 109 - HB3 LYS 85 far 0 36 0 - 9.5-14.1 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 9.6-10.6 HG3 ARG 109 - HB3 LYS 76 far 0 45 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 1167 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.62 A): 6 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.3-3.6 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.1-4.1 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 61 61 100 100 2.0-3.6 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 57 57 100 100 2.6-3.8 3.4=100 HG2 ARG 89 - HB3 LYS 93 poor 14 68 20 - 4.1-7.9 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 6.2-9.0 HG LEU 97 - HB3 LYS 93 far 0 53 0 - 6.5-9.4 HG2 ARG 89 - HB3 LYS 85 far 0 56 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 66 0 - 8.3-11.4 HB2 MET 68 - HB3 LYS 93 far 0 67 0 - 8.5-10.1 HG2 ARG 89 - HB3 LYS 76 far 0 69 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 69 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 69 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1168 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.85 A): 7 out of 19 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.0-4.2 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.1-4.1 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.4-3.5 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.0-3.6 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 46 46 100 100 2.6-3.8 3.4=100 HB2 LYS 85 + HB3 LYS 85 OK 30 30 100 100 1.8-1.8 1.8=100 HD2 LYS 86 - HB3 LYS 85 far 3 29 10 - 4.6-7.1 HG2 ARG 89 - HB3 LYS 93 lone 0 66 40 0 4.1-7.9 HB2 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.7-7.8 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 6.2-9.0 HG LEU 97 - HB3 LYS 93 far 0 62 0 - 6.5-9.4 HG2 ARG 89 - HB3 LYS 85 far 0 54 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 80 0 - 8.3-11.4 HB2 MET 68 - HB3 LYS 93 far 0 62 0 - 8.5-10.1 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 64 0 - 9.4-11.8 HD2 LYS 86 - HB3 LYS 76 far 0 36 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1169 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 11 out of 15 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-4.8 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 3.9-5.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 54 54 100 100 2.4-4.6 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 53 76 70 100 5.1-7.8 3.0/10970=87...(21) HE2 LYS 85 + HB3 LYS 76 OK 51 69 90 81 3.8-8.3 11509/2.9=36...(17) HE3 LYS 85 + HB3 LYS 76 OK 45 67 85 79 3.9-8.7 ~11509=28, 11509/2.9=19...(16) HB2 ASP 30 - HB2 LYS 36 far 0 56 0 - 8.2-12.5 HB3 PHE 67 - HB2 LYS 36 far 0 93 0 - 8.5-10.5 HA VAL 71 - HB3 LYS 76 far 0 49 0 - 8.5-9.1 HB2 HIS 14 - HB2 LYS 36 far 0 59 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1170 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 11 out of 14 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-4.8 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-4.5 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 3.9-5.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 50 69 90 81 3.8-8.3 11509/2.9=36...(17) HB3 TYR 27 + HB2 LYS 36 OK 48 68 70 100 5.1-7.8 3.0/10970=87, ~10971=65...(21) HE3 LYS 85 + HB3 LYS 76 OK 46 69 85 79 3.9-8.7 ~11509=28, 11509/2.9=19...(16) HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.5-10.5 HA VAL 71 - HB3 LYS 76 far 0 42 0 - 8.5-9.1 HB2 HIS 14 - HB2 LYS 36 far 0 68 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1171 from cnoeabs.peaks (7.39, 1.87, 31.89 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 49 + HB3 LYS 48 OK 100 100 100 100 3.1-4.1 4.3=100 H ARG 49 + HB2 LYS 48 OK 98 98 100 100 3.1-4.3 4.3=100 H GLY 77 + HB3 LYS 76 OK 39 40 100 97 2.9-3.2 4.6=84, 6820/4.0=44...(10) H ASP 41 - HB2 LYS 36 far 0 90 0 - 6.3-7.7 H GLY 77 - HB3 LYS 85 far 0 31 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 1172 from cnoeabs.peaks (8.51, 1.45, 25.35 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-4.3 6445=81, 1183/1.8=78...(25) H MET 46 - HG2 LYS 48 far 0 57 0 - 4.7-8.4 Violated in 16 structures by 0.33 A. Peak 1173 from cnoeabs.peaks (3.95, 1.45, 25.35 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.4-4.0 1141=99, 1184/1.8=65...(35) Violated in 12 structures by 0.26 A. Peak 1174 from cnoeabs.peaks (1.87, 1.45, 25.35 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1175 from cnoeabs.peaks (1.87, 1.45, 25.35 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1176 from cnoeabs.peaks (1.45, 1.45, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG2 LYS 48 OK 100 100 - 100 Peak 1177 from cnoeabs.peaks (1.60, 1.45, 25.35 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 49 - HG2 LYS 48 poor 7 95 25 31 2.2-7.2 1274/4.9=11, 3493/1172=6...(8) Violated in 0 structures by 0.00 A. Peak 1178 from cnoeabs.peaks (1.67, 1.45, 25.35 ppm; 2.68 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG2 LYS 48 OK 97 100 100 97 2.2-3.0 3.0=74, 1.8/1198=29...(40) HD3 LYS 48 + HG2 LYS 48 OK 97 99 100 97 2.2-2.8 3.0=74, 1.8/1198=30...(41) Violated in 0 structures by 0.00 A. Peak 1179 from cnoeabs.peaks (1.67, 1.45, 25.35 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1180 from cnoeabs.peaks (2.95, 1.45, 25.35 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-4.0 3.6=100 HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.6-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 1181 from cnoeabs.peaks (2.95, 1.45, 25.35 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.6-3.7 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (8.51, 1.60, 25.35 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.5-3.3 1172/1.8=66, 3.0/1184=55...(29) H MET 46 - HG3 LYS 48 far 0 57 0 - 4.5-7.2 Violated in 0 structures by 0.00 A. Peak 1184 from cnoeabs.peaks (3.95, 1.60, 25.35 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.5-4.2 1142=86, 1173/1.8=77...(35) HA LEU 29 - HG3 LYS 36 far 0 89 0 - 9.6-12.8 Violated in 12 structures by 0.19 A. Peak 1185 from cnoeabs.peaks (1.87, 1.60, 25.35 ppm; 3.42 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-2.8 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.7-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 0 89 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 1186 from cnoeabs.peaks (1.87, 1.60, 25.35 ppm; 3.40 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.7-3.0 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.7-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 0 79 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 1187 from cnoeabs.peaks (1.45, 1.60, 25.35 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1188 from cnoeabs.peaks (1.60, 1.60, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG3 LYS 48 OK 100 100 - 100 HG3 LYS 36 + HG3 LYS 36 OK 93 93 - 100 Peak 1189 from cnoeabs.peaks (1.67, 1.60, 25.35 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HG LEU 26 - HG3 LYS 36 far 0 68 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1190 from cnoeabs.peaks (1.67, 1.60, 25.35 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-2.9 3.0=100 HG LEU 26 - HG3 LYS 36 far 0 83 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1191 from cnoeabs.peaks (2.95, 1.60, 25.35 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=100 HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 0 79 0 - 5.9-9.3 HB2 ASP 30 - HG3 LYS 36 far 0 58 0 - 8.2-12.2 HB3 PHE 67 - HG3 LYS 36 far 0 95 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1192 from cnoeabs.peaks (2.95, 1.60, 25.35 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 0 71 0 - 5.9-9.3 HB3 PHE 67 - HG3 LYS 36 far 0 94 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1193 from cnoeabs.peaks (7.39, 1.60, 25.35 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HG3 LYS 48 OK 100 100 100 100 2.1-5.1 4.9=100 H ASP 41 - HG3 LYS 36 far 14 93 15 - 5.7-8.2 Violated in 7 structures by 0.03 A. Peak 1194 from cnoeabs.peaks (8.51, 1.67, 28.90 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.6-5.2 1183/3.0=80, 1172/3.0=76...(33) H LYS 48 + HD3 LYS 48 OK 97 97 100 100 3.6-5.2 1183/3.0=80, 1172/3.0=76...(31) H MET 46 - HD2 LYS 48 poor 11 57 20 - 5.0-7.5 H MET 46 - HD3 LYS 48 poor 10 52 20 - 4.9-8.3 H GLN 111 - HG13 ILE 136 far 0 57 0 - 7.5-9.3 H LEU 108 - HG13 ILE 136 far 0 79 0 - 8.2-10.8 H VAL 80 - HG13 ILE 136 far 0 64 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1195 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.07 A): 2 out of 6 assignments used, quality = 0.90: * HA LYS 48 + HD2 LYS 48 OK 70 100 70 100 4.3-5.3 1173/3.0=74, 1184/3.0=71...(43) HA LYS 48 + HD3 LYS 48 OK 68 97 70 100 3.8-5.4 1173/3.0=74, 1184/3.0=71...(43) HA3 GLY 94 - HD2 LYS 93 far 0 86 0 - 5.1-7.5 HA PHE 106 - HG13 ILE 136 far 0 78 0 - 5.3-8.3 HA3 GLY 94 - HD3 LYS 93 far 0 77 0 - 5.8-8.1 HA LYS 86 - HG13 ILE 136 far 0 57 0 - 8.9-10.9 Violated in 9 structures by 0.08 A. Peak 1196 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.46 A): 8 out of 10 assignments used, quality = 1.00: * HB2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.4-3.5 3.6=88, 2.9/1178=35...(61) HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.0-4.2 3.6=88, 2.9/1178=35...(64) HB2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.1-4.1 3.6=88, 2.9/1178=35...(60) HB3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.3-3.6 3.6=88, 2.9/1178=35...(62) HB3 LYS 93 + HD2 LYS 93 OK 62 62 100 100 2.0-3.6 3.4=100 HB3 LYS 93 + HD3 LYS 93 OK 53 53 100 100 2.6-3.8 3.4=100 HB2 LYS 93 + HD2 LYS 93 OK 53 53 100 100 2.5-3.7 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 45 45 100 100 3.5-3.9 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 53 0 - 7.8-8.7 HB3 GLN 111 - HG13 ILE 136 far 0 41 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1197 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.46 A): 6 out of 12 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=88, 2.9/1178=35...(64) HB2 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.4-3.5 3.6=88, 2.9/1178=35...(61) HB3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.6 3.6=88, 2.9/1178=35...(62) HB2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.1-4.1 3.6=88, 2.9/1178=35...(60) HB3 LYS 93 + HD2 LYS 93 OK 73 73 100 100 2.0-3.6 3.4=100 HB3 LYS 93 + HD3 LYS 93 OK 64 64 100 100 2.6-3.8 3.4=100 HB3 ARG 89 - HD2 LYS 93 far 3 55 5 - 4.3-10.2 HB3 ARG 89 - HD3 LYS 93 far 0 47 0 - 4.5-9.8 HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 7.8-8.7 HB ILE 101 - HD3 LYS 93 far 0 45 0 - 8.5-14.0 HB ILE 101 - HD2 LYS 93 far 0 53 0 - 9.6-13.2 HB3 GLN 111 - HG13 ILE 136 far 0 53 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1198 from cnoeabs.peaks (1.45, 1.67, 28.90 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 99 100 100 99 2.2-3.0 3.0=89, 1178/1.8=35...(47) HG2 LYS 48 + HD3 LYS 48 OK 96 97 100 99 2.2-2.8 3.0=89, 1178/1.8=36...(48) HG12 ILE 91 - HD3 LYS 93 far 0 51 0 - 7.5-11.5 HG12 ILE 91 - HD2 LYS 93 far 0 59 0 - 8.1-11.2 HG3 LYS 86 - HG13 ILE 136 far 0 59 0 - 9.0-12.7 HB3 LYS 114 - HG13 ILE 136 far 0 75 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1199 from cnoeabs.peaks (1.60, 1.67, 28.90 ppm; 4.11 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HG13 ILE 136 OK 53 53 100 100 2.5-4.9 ~9669=40, ~9668=37...(20) HG3 ARG 49 - HD3 LYS 48 poor 18 89 20 - 3.6-7.6 HG3 ARG 49 - HD2 LYS 48 poor 17 95 25 71 3.4-8.1 ~10751=18, 1274/1215=15...(13) HB2 LEU 97 - HD2 LYS 93 far 0 86 0 - 6.8-11.2 HB2 LEU 97 - HD3 LYS 93 far 0 76 0 - 6.9-10.5 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 7.9-9.3 HG LEU 108 - HD3 LYS 93 far 0 75 0 - 9.6-13.0 HB2 LEU 87 - HD2 LYS 93 far 0 76 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HD3 LYS 48 + HD3 LYS 48 OK 95 95 - 100 HD2 LYS 93 + HD2 LYS 93 OK 79 79 - 100 HG13 ILE 136 + HG13 ILE 136 OK 71 71 - 100 HD3 LYS 93 + HD3 LYS 93 OK 65 65 - 100 Peak 1201 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 48 + HD2 LYS 48 OK 99 99 - 100 HD3 LYS 48 + HD3 LYS 48 OK 97 97 - 100 HD2 LYS 93 + HD2 LYS 93 OK 86 86 - 100 HG13 ILE 136 + HG13 ILE 136 OK 60 60 - 100 HD3 LYS 93 + HD3 LYS 93 OK 53 53 - 100 Reference assignment not found: HD3 LYS 48 - HD2 LYS 48 Peak 1202 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.44 A): 8 out of 9 assignments used, quality = 1.00: * HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.7-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 80 80 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 79 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 1203 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.44 A): 8 out of 9 assignments used, quality = 1.00: * HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.7-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.4-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 86 86 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 84 84 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 74 74 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 78 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 1204 from cnoeabs.peaks (7.39, 1.67, 28.90 ppm; 6.03 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 49 + HD2 LYS 48 OK 99 100 100 99 4.1-6.0 6453/6.0=72, 6455/3.6=49...(11) H ARG 49 + HD3 LYS 48 OK 97 97 100 100 4.1-6.1 6453/6.0=72, 6455/3.6=49...(11) H LYS 114 - HG13 ILE 136 far 0 79 0 - 7.2-8.8 H ASP 41 - HD2 LYS 48 far 0 99 0 - 9.8-12.8 H ASP 41 - HD3 LYS 48 far 0 94 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 1205 from cnoeabs.peaks (8.51, 1.67, 28.90 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 48 + HD3 LYS 48 OK 100 100 100 100 3.6-5.2 1183/3.0=80, 1172/3.0=76...(31) H LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.6-5.2 1183/3.0=80, 1172/3.0=76...(32) H MET 46 - HD3 LYS 48 poor 11 57 20 - 4.9-8.3 H MET 46 - HD2 LYS 48 poor 10 52 20 - 5.0-7.5 H GLN 111 - HG13 ILE 136 far 0 37 0 - 7.5-9.3 H LEU 108 - HG13 ILE 136 far 0 54 0 - 8.2-10.8 H VAL 80 - HG13 ILE 136 far 0 43 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.92: HA LYS 48 + HD2 LYS 48 OK 73 97 75 100 4.3-5.3 1173/3.0=79, 1184/3.0=76...(43) * HA LYS 48 + HD3 LYS 48 OK 70 100 70 100 3.8-5.4 1173/3.0=79, 1184/3.0=76...(43) HA3 GLY 94 - HD2 LYS 93 far 5 99 5 - 5.1-7.5 HA PHE 106 - HG13 ILE 136 far 0 53 0 - 5.3-8.3 HA LYS 86 - HG13 ILE 136 far 0 37 0 - 8.9-10.9 Violated in 6 structures by 0.01 A. Peak 1207 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.65 A): 6 out of 8 assignments used, quality = 1.00: * HB2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.1-4.1 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.3-3.6 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.4-3.5 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.0-4.2 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 75 75 100 100 2.0-3.6 3.4=100 HB2 LYS 93 + HD2 LYS 93 OK 65 65 100 100 2.5-3.7 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 35 0 - 7.8-8.7 HB3 GLN 111 - HG13 ILE 136 far 0 26 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1208 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.65 A): 5 out of 9 assignments used, quality = 1.00: * HB3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.1-4.1 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.0-4.2 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.4-3.5 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.0-3.6 3.4=100 HB3 ARG 89 - HD2 LYS 93 far 3 68 5 - 4.3-10.2 HB3 ARG 140 - HG13 ILE 136 far 0 43 0 - 7.8-8.7 HB ILE 101 - HD2 LYS 93 far 0 65 0 - 9.6-13.2 HB3 GLN 111 - HG13 ILE 136 far 0 35 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1209 from cnoeabs.peaks (1.45, 1.67, 28.90 ppm; 2.99 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HD2 LYS 93 far 0 73 0 - 8.1-11.2 HG3 LYS 86 - HG13 ILE 136 far 0 39 0 - 9.0-12.7 HB3 LYS 114 - HG13 ILE 136 far 0 51 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1210 from cnoeabs.peaks (1.60, 1.67, 28.90 ppm; 4.11 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-2.9 3.0=100 HG3 ARG 109 + HG13 ILE 136 OK 35 35 100 100 2.5-4.9 ~9669=40, ~9668=37...(20) HG3 ARG 49 - HD3 LYS 48 poor 19 95 20 - 3.6-7.6 HG3 ARG 49 - HD2 LYS 48 poor 16 89 25 71 3.4-8.1 ~10751=18, 1274/1215=17...(13) HB2 LEU 97 - HD2 LYS 93 far 0 98 0 - 6.8-11.2 HB2 LEU 79 - HG13 ILE 136 far 0 53 0 - 7.9-9.3 HB2 LEU 87 - HD2 LYS 93 far 0 91 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HD3 LYS 48 OK 99 99 - 100 HD2 LYS 48 + HD2 LYS 48 OK 97 97 - 100 HD2 LYS 93 + HD2 LYS 93 OK 93 93 - 100 HG13 ILE 136 + HG13 ILE 136 OK 48 48 - 100 Reference assignment not found: HD2 LYS 48 - HD3 LYS 48 Peak 1212 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 48 + HD3 LYS 48 OK 100 100 - 100 HD2 LYS 93 + HD2 LYS 93 OK 98 98 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HG13 ILE 136 + HG13 ILE 136 OK 40 40 - 100 Peak 1213 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.61 A): 6 out of 7 assignments used, quality = 1.00: * HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 94 94 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 55 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 1214 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.61 A): 6 out of 7 assignments used, quality = 1.00: * HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 53 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 1215 from cnoeabs.peaks (7.39, 1.67, 28.90 ppm; 5.09 A): 2 out of 5 assignments used, quality = 0.99: * H ARG 49 + HD3 LYS 48 OK 93 100 95 98 4.1-6.1 6453/6.0=52, 6455/3.6=43...(11) H ARG 49 + HD2 LYS 48 OK 85 97 90 98 4.1-6.0 6453/6.0=52, 6455/3.6=43...(11) H LYS 114 - HG13 ILE 136 far 0 54 0 - 7.2-8.8 H ASP 41 - HD2 LYS 48 far 0 94 0 - 9.8-12.8 H ASP 41 - HD3 LYS 48 far 0 99 0 - 10.0-13.3 Violated in 2 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.95, 2.95, 41.80 ppm; 5.00 A): 4 out of 10 assignments used, quality = 0.99: * HA LYS 48 + HE2 LYS 48 OK 95 100 95 100 4.4-5.9 1173/3.6=86, 1184/3.6=83...(38) HA LYS 48 + HE3 LYS 48 OK 80 99 80 100 4.8-6.1 1173/3.6=86, 1184/3.6=83...(38) HA ALA 60 + HE2 LYS 61 OK 25 73 35 97 4.6-7.4 8333/5.8=42, 8334/3.8=40...(10) HA ALA 60 + HE3 LYS 61 OK 25 73 35 96 4.5-8.2 8333/5.8=42, 8334/3.8=40...(10) HA3 GLY 94 - HE3 LYS 93 far 0 89 0 - 6.3-9.5 HA3 GLY 94 - HE2 LYS 93 far 0 100 0 - 6.6-9.6 HA LYS 86 - HE3 LYS 85 far 0 75 0 - 7.1-9.4 HA LYS 86 - HE2 LYS 85 far 0 80 0 - 7.1-9.6 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 8.6-12.7 HA GLU 75 - HE3 LYS 85 far 0 68 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 1218 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.60 A): 12 out of 14 assignments used, quality = 1.00: * HB2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-4.5 4.9=84, 2.9/1232=46...(49) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-4.6 4.9=84, 2.9/1232=46...(52) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-4.8 4.9=84, 2.9/1191=43...(49) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-4.6 4.8=86, 2640/2.9=41...(54) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.6-4.7 4.9=84, 2.9/1191=43...(52) HB3 LYS 85 + HE3 LYS 85 OK 95 95 100 100 2.4-4.6 4.8=86, 2640/2.9=41...(53) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 4.0-4.9 5.1=72, 3070/3.0=67...(59) HB2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 3.7-5.5 5.1=72, 3069/3.0=62...(59) HB3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 3.9-5.5 5.1=72, 3070/3.0=67...(59) HB2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 3.7-5.1 5.1=72, 3069/3.0=62...(59) HB3 LYS 76 + HE2 LYS 85 OK 48 96 70 71 3.8-8.3 2.9/11509=25...(17) HB3 LYS 76 + HE3 LYS 85 OK 35 92 55 69 3.9-8.7 ~11509=18, 2.9/11509=13...(16) HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 58 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.58 A): 10 out of 17 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.6-4.6 4.9=83, 2.9/1232=46...(52) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.5 4.9=83, 2.9/1232=46...(49) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.6-4.7 4.9=83, 2.9/1191=43...(52) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.7-4.8 4.9=83, 2.9/1191=43...(49) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.4-4.6 4.8=85, 2640/2.9=37...(53) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 4.0-4.9 3070/3.0=77, 5.1=71...(59) HB3 LYS 85 + HE3 LYS 85 OK 89 89 100 100 2.4-4.6 4.8=85, 2640/2.9=37...(53) HB3 LYS 93 + HE3 LYS 93 OK 76 76 100 100 3.9-5.5 3070/3.0=77, 5.1=71...(59) HB3 LYS 76 + HE2 LYS 85 OK 43 88 70 70 3.8-8.3 2.9/11509=25...(16) HB3 LYS 76 + HE3 LYS 85 OK 31 83 55 67 3.9-8.7 ~11509=18, 2.9/11509=13...(15) HB3 ARG 89 - HE2 LYS 93 far 0 71 0 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 0 57 0 - 6.5-11.7 HB ILE 101 - HE3 LYS 61 far 0 43 0 - 9.3-14.8 HB ILE 101 - HE2 LYS 61 far 0 43 0 - 9.5-14.3 HB ILE 101 - HE2 LYS 93 far 0 68 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 65 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.37 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.0-4.0 3.6=84, 1.8/1232=38...(46) HG2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.6-3.7 3.6=84, 1.8/1191=35...(46) HB2 LYS 76 + HE2 LYS 85 OK 27 97 45 63 2.3-7.6 10772/8895=13...(38) HB2 LYS 76 + HE3 LYS 85 OK 27 93 45 64 3.5-8.1 10772/8895=12, ~11509=9...(39) HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.7-9.3 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 6.8-9.6 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 70 0 - 8.4-12.3 HG LEU 126 - HE2 LYS 85 far 0 91 0 - 8.5-14.5 HG12 ILE 91 - HE2 LYS 93 far 0 76 0 - 9.5-13.1 HG LEU 126 - HE3 LYS 85 far 0 86 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1221 from cnoeabs.peaks (1.60, 2.95, 41.80 ppm; 3.60 A): 8 out of 16 assignments used, quality = 1.00: * HG3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=100 HG3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.0-4.2 3.6=100 HD2 LYS 61 + HE3 LYS 61 OK 70 70 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 70 70 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 70 70 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 70 70 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE2 LYS 85 OK 65 65 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 60 60 100 100 2.2-3.0 2.9=100 HB2 LEU 87 - HE3 LYS 85 poor 18 88 20 - 3.3-8.4 HB2 LEU 87 - HE2 LYS 85 far 14 93 15 - 2.9-8.7 HG3 ARG 49 - HE3 LYS 48 far 14 93 15 - 3.2-9.8 HG3 ARG 49 - HE2 LYS 48 far 5 95 5 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 100 0 - 7.9-12.8 HB2 LEU 97 - HE3 LYS 93 far 0 89 0 - 9.1-12.2 HB2 LEU 97 - HE3 LYS 61 far 0 73 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 73 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1222 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.07 A): 8 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.7-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 82 82 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 90 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 87 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 72 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.31 A): 10 out of 21 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 88 88 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 2.3-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 55 65 85 99 2.3-5.1 4.8=32, 3.0/2663=20...(53) HB2 LYS 85 + HE3 LYS 85 OK 51 60 85 99 2.0-4.9 4.8=32, 3.0/2663=21...(53) HG2 ARG 89 - HE2 LYS 93 far 5 99 5 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 5.6-9.5 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 6.9-10.1 HB ILE 58 - HE2 LYS 61 far 0 39 0 - 7.0-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 8.0-10.0 HB ILE 58 - HE3 LYS 61 far 0 39 0 - 8.0-10.7 HB2 LEU 95 - HE3 LYS 93 far 0 87 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 99 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 83 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1224 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 95 95 - 100 HE3 LYS 93 + HE3 LYS 93 OK 83 83 - 100 HE2 LYS 61 + HE2 LYS 61 OK 60 60 - 100 HE3 LYS 61 + HE3 LYS 61 OK 60 60 - 100 Peak 1225 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 HE2 LYS 61 + HE2 LYS 61 OK 66 66 - 100 HE3 LYS 61 + HE3 LYS 61 OK 66 66 - 100 Reference assignment not found: HE3 LYS 48 - HE2 LYS 48 Peak 1228 from cnoeabs.peaks (3.95, 2.95, 41.80 ppm; 4.98 A): 4 out of 10 assignments used, quality = 0.99: HA LYS 48 + HE2 LYS 48 OK 94 99 95 100 4.4-5.9 1173/3.6=85, 1184/3.6=83...(38) * HA LYS 48 + HE3 LYS 48 OK 75 100 75 100 4.8-6.1 1173/3.6=85, 1184/3.6=83...(38) HA ALA 60 + HE2 LYS 61 OK 29 86 35 97 4.6-7.4 8333/5.8=41, 8334/3.8=40...(10) HA ALA 60 + HE3 LYS 61 OK 29 86 35 96 4.5-8.2 8333/5.8=41, 8334/3.8=40...(10) HA3 GLY 94 - HE3 LYS 93 far 0 97 0 - 6.3-9.5 HA3 GLY 94 - HE2 LYS 93 far 0 100 0 - 6.6-9.6 HA LYS 86 - HE3 LYS 85 far 0 80 0 - 7.1-9.4 HA LYS 86 - HE2 LYS 85 far 0 80 0 - 7.1-9.6 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 8.6-12.7 HA GLU 75 - HE3 LYS 85 far 0 72 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.49 A): 12 out of 14 assignments used, quality = 1.00: * HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=78, 2.9/1191=42...(49) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.5 4.9=78, 2.9/1232=45...(49) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.6-4.7 4.9=78, 2.9/1191=42...(52) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-4.6 4.8=80, 2640/2.9=40...(53) HB3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.4-4.6 4.8=80, 2640/2.9=40...(53) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.6-4.6 4.9=78, 2.9/1232=45...(52) HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 4.0-4.9 5.1=67, 3070/3.0=65...(59) HB2 LYS 93 + HE2 LYS 93 OK 64 67 95 100 3.7-5.5 5.1=67, 3069/3.0=60...(59) HB2 LYS 93 + HE3 LYS 93 OK 63 63 100 100 3.7-5.1 5.1=67, 3069/3.0=60...(59) HB3 LYS 93 + HE3 LYS 93 OK 62 72 85 100 3.9-5.5 5.1=67, 3070/3.0=65...(59) HB3 LYS 76 + HE2 LYS 85 OK 43 96 65 68 3.8-8.3 2.9/11509=24...(16) HB3 LYS 76 + HE3 LYS 85 OK 35 96 55 66 3.9-8.7 ~11509=17, 2.9/11509=12...(15) HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 1230 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.48 A): 10 out of 17 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.6-4.7 4.9=77, 2.9/1191=42...(52) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-4.6 4.9=77, 2.9/1232=45...(52) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-4.8 4.9=77, 2.9/1191=42...(49) HB2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.3-4.5 4.9=77, 2.9/1232=45...(49) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.4-4.6 4.8=80, 2640/2.9=36...(53) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.4-4.6 4.8=80, 2640/2.9=36...(53) HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 4.0-4.9 3070/3.0=75, 5.1=66...(59) HB3 LYS 93 + HE3 LYS 93 OK 72 85 85 100 3.9-5.5 3070/3.0=75, 5.1=66...(59) HB3 LYS 76 + HE2 LYS 85 OK 39 88 65 68 3.8-8.3 2.9/11509=23...(16) HB3 LYS 76 + HE3 LYS 85 OK 29 88 50 65 3.9-8.7 ~11509=17, 2.9/11509=12...(15) HB3 ARG 89 - HE2 LYS 93 far 0 70 0 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 0 65 0 - 6.5-11.7 HB ILE 101 - HE3 LYS 61 far 0 53 0 - 9.3-14.8 HB ILE 101 - HE2 LYS 61 far 0 53 0 - 9.5-14.3 HB ILE 101 - HE2 LYS 93 far 0 67 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 70 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.33 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.6-3.7 3.6=80, 1.8/1191=34...(46) HG2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.0-4.0 3.6=80, 1.8/1232=38...(46) HB2 LYS 76 + HE3 LYS 85 OK 27 97 45 62 3.5-8.1 10772/10052=11, ~11509=9...(38) HB2 LYS 76 + HE2 LYS 85 OK 26 97 45 61 2.3-7.6 2.9/11509=12...(37) HG3 LYS 86 - HE3 LYS 85 far 0 82 0 - 6.7-9.3 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 6.8-9.6 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 75 0 - 8.4-12.3 HG LEU 126 - HE2 LYS 85 far 0 91 0 - 8.5-14.5 HG12 ILE 91 - HE2 LYS 93 far 0 75 0 - 9.5-13.1 HG LEU 126 - HE3 LYS 85 far 0 91 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1232 from cnoeabs.peaks (1.60, 2.95, 41.80 ppm; 3.10 A): 8 out of 16 assignments used, quality = 1.00: HG3 LYS 48 + HE2 LYS 48 OK 98 99 100 99 2.3-3.6 3.6=65, 1191/1.8=30...(42) * HG3 LYS 48 + HE3 LYS 48 OK 84 100 85 99 2.0-4.2 3.6=65, 1191/1.8=30...(42) HD2 LYS 61 + HE3 LYS 61 OK 83 83 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 83 83 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 83 83 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 83 83 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE2 LYS 85 OK 65 65 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.2-3.0 2.9=100 HG3 ARG 49 - HE3 LYS 48 far 14 95 15 - 3.2-9.8 HB2 LEU 87 - HE3 LYS 85 far 9 92 10 - 3.3-8.4 HB2 LEU 87 - HE2 LYS 85 far 5 93 5 - 2.9-8.7 HG3 ARG 49 - HE2 LYS 48 far 0 93 0 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 99 0 - 7.9-12.8 HB2 LEU 97 - HE3 LYS 93 far 0 96 0 - 9.1-12.2 HB2 LEU 97 - HE3 LYS 61 far 0 86 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 86 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1233 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 2.95 A): 8 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 LYS 48 OK 99 100 100 99 2.2-3.0 3.0=98, 1178/3.6=20...(19) HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=98, 1178/3.6=20...(19) HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 99 2.7-3.0 3.0=98, 3.0/1191=20...(19) HD3 LYS 48 + HE2 LYS 48 OK 97 98 100 99 2.4-3.0 3.0=98, 3.0/1191=20...(19) HD2 LYS 93 + HE2 LYS 93 OK 95 95 100 100 2.2-3.0 3.0=98, 3051/3.8=33...(43) HD3 LYS 93 + HE2 LYS 93 OK 91 91 100 100 2.3-3.0 3.0=98, 3052/3.8=33...(43) HD2 LYS 93 + HE3 LYS 93 OK 90 90 100 100 2.3-3.0 3.0=98, 3051/3.8=33...(46) HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.3-3.0 3.0=98, 3052/3.8=33...(46) HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 97 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 97 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1234 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.37 A): 10 out of 21 assignments used, quality = 1.00: * HD3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.7-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 96 96 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 2.3-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 55 65 85 99 2.3-5.1 4.8=34, 3.0/2663=22...(53) HB2 LYS 85 + HE3 LYS 85 OK 54 64 85 99 2.0-4.9 4.8=34, 3.0/2663=23...(53) HG2 ARG 89 - HE2 LYS 93 far 5 98 5 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 95 0 - 5.6-9.5 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 6.9-10.1 HB ILE 58 - HE2 LYS 61 far 0 48 0 - 7.0-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 8.0-10.0 HB ILE 58 - HE3 LYS 61 far 0 48 0 - 8.0-10.7 HB2 LEU 95 - HE3 LYS 93 far 0 95 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 98 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 92 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1235 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 HE2 LYS 61 + HE2 LYS 61 OK 73 73 - 100 HE3 LYS 61 + HE3 LYS 61 OK 73 73 - 100 Reference assignment not found: HE2 LYS 48 - HE3 LYS 48 Peak 1236 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 95 95 - 100 HE2 LYS 61 + HE2 LYS 61 OK 79 79 - 100 HE3 LYS 61 + HE3 LYS 61 OK 79 79 - 100 Peak 1238 from cnoeabs.peaks (7.39, 4.27, 55.41 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1239 from cnoeabs.peaks (4.27, 4.27, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 49 + HA ARG 49 OK 100 100 - 100 Peak 1240 from cnoeabs.peaks (1.74, 4.27, 55.41 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (1.34, 4.27, 55.41 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (1.39, 4.27, 55.41 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.2-3.9 3.9=88, 1.8/1243=55...(26) Violated in 13 structures by 0.04 A. Peak 1243 from cnoeabs.peaks (1.61, 4.27, 55.41 ppm; 3.85 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-3.4 3.9=96, 1.8/1242=79...(19) HG3 LYS 48 + HA ARG 49 OK 34 95 40 90 3.3-6.6 1184/4.8=35, 6458/2.9=23...(17) Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (2.07, 4.27, 55.41 ppm; 5.27 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.1-5.4 5.2=100 HG2 PRO 118 - HA ARG 49 far 0 90 0 - 6.7-9.6 HB2 PRO 52 - HA ARG 49 far 0 90 0 - 8.2-9.1 HG2 GLU 122 - HA ARG 49 far 0 99 0 - 8.3-12.3 Violated in 2 structures by 0.01 A. Peak 1245 from cnoeabs.peaks (3.08, 4.27, 55.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-5.1 5.2=100 HA TYR 119 - HA ARG 49 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1246 from cnoeabs.peaks (7.66, 4.27, 55.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + HA ARG 49 OK 100 100 100 100 3.0-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (7.39, 1.74, 30.11 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.1-3.6 3.7=100 H LYS 114 - HB3 ARG 109 far 0 39 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 1248 from cnoeabs.peaks (4.27, 1.74, 30.11 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 50 - HB2 ARG 49 far 0 97 0 - 4.7-6.1 HA PRO 118 - HB2 ARG 49 far 0 99 0 - 6.5-8.8 HA ARG 140 - HB3 ARG 109 far 0 38 0 - 7.8-9.9 HA ALA 135 - HB3 ARG 109 far 0 35 0 - 8.9-10.3 HA ARG 89 - HB3 ARG 109 far 0 26 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (1.74, 1.74, 30.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB2 ARG 49 OK 100 100 - 100 HB3 ARG 109 + HB3 ARG 109 OK 28 28 - 100 Peak 1250 from cnoeabs.peaks (1.34, 1.74, 30.11 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 20 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (1.39, 1.74, 30.11 ppm; 3.47 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 38 38 100 100 1.8-1.8 1.8=100 HG LEU 132 - HB3 ARG 109 far 0 36 0 - 6.4-9.6 HB VAL 82 - HB3 ARG 109 far 0 32 0 - 6.6-9.1 HD2 LYS 114 - HB3 ARG 109 far 0 26 0 - 6.9-12.0 HB2 LEU 69 - HB3 ARG 109 far 0 39 0 - 9.2-11.8 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 9.6-12.4 HG LEU 116 - HB3 ARG 109 far 0 31 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (1.61, 1.74, 30.11 ppm; 4.31 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 48 + HB2 ARG 49 OK 47 95 55 90 3.1-8.4 4.9/6464=49, 1261/1.8=19...(26) HG LEU 108 - HB3 ARG 109 far 0 37 0 - 6.0-7.7 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 7.5-9.9 HB2 LEU 87 - HB3 ARG 109 far 0 39 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1253 from cnoeabs.peaks (2.07, 1.74, 30.11 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-4.1 3.7=100 HG2 PRO 118 - HB2 ARG 49 far 9 90 10 - 4.3-7.4 HG2 GLU 122 - HB2 ARG 49 far 0 99 0 - 6.7-11.5 HB2 PRO 52 - HB2 ARG 49 far 0 90 0 - 7.2-9.0 HB VAL 53 - HB2 ARG 49 far 0 65 0 - 9.1-12.3 Violated in 2 structures by 0.02 A. Peak 1254 from cnoeabs.peaks (3.08, 1.74, 30.11 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.3-4.1 3.7=100 HB3 TRP 88 - HB3 ARG 109 far 0 35 0 - 5.6-8.4 HA TYR 119 - HB2 ARG 49 far 0 100 0 - 7.0-11.0 HE2 LYS 86 - HB3 ARG 109 far 0 33 0 - 8.8-12.2 Violated in 3 structures by 0.02 A. Peak 1255 from cnoeabs.peaks (7.66, 1.74, 30.11 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 50 + HB2 ARG 49 OK 100 100 100 100 3.3-4.2 4.7=100 H VAL 82 - HB3 ARG 109 far 0 24 0 - 8.5-10.7 H GLU 122 - HB2 ARG 49 far 0 87 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1256 from cnoeabs.peaks (7.39, 1.34, 30.11 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.3-3.6 3.7=100 H LYS 114 - HB3 ARG 49 far 0 100 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1257 from cnoeabs.peaks (4.27, 1.34, 30.11 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 50 - HB3 ARG 49 far 0 97 0 - 4.7-6.3 HA PRO 118 - HB3 ARG 49 far 0 99 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (1.74, 1.34, 30.11 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1259 from cnoeabs.peaks (1.34, 1.34, 30.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HB3 ARG 49 OK 100 100 - 100 Peak 1260 from cnoeabs.peaks (1.39, 1.34, 30.11 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (1.61, 1.34, 30.11 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 - HB3 ARG 49 poor 19 95 20 - 3.8-8.3 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (2.07, 1.34, 30.11 ppm; 4.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.9-4.1 3.7=100 HG2 PRO 118 + HB3 ARG 49 OK 26 90 40 73 4.3-7.9 1271/3.0=28, 1298/3.7=25...(8) HG2 GLU 122 - HB3 ARG 49 far 0 99 0 - 6.5-11.1 HB2 PRO 52 - HB3 ARG 49 far 0 90 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 1263 from cnoeabs.peaks (3.08, 1.34, 30.11 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 100 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (7.66, 1.34, 30.11 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.99: * H GLY 50 + HB3 ARG 49 OK 99 100 100 99 3.2-4.6 4.7=99 H GLU 122 - HB3 ARG 49 far 0 87 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (7.39, 1.39, 26.78 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.0-3.1 6466=81, 1274/1.8=76...(19) H LYS 114 - HG LEU 116 far 0 72 0 - 5.4-6.5 H LYS 114 - HG LEU 132 far 0 90 0 - 8.1-9.7 H LYS 114 - HG2 ARG 49 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (4.27, 1.39, 26.78 ppm; 4.02 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 49 + HG2 ARG 49 OK 100 100 100 100 3.2-3.9 3.9=100 HA2 GLY 50 + HG2 ARG 49 OK 27 97 30 93 4.1-7.3 2.9/6476=50, 3.6/8222=42...(8) HA PRO 118 - HG2 ARG 49 far 0 99 0 - 6.9-8.5 HA ALA 135 - HG LEU 132 far 0 84 0 - 7.3-8.0 HA PRO 118 - HG LEU 132 far 0 87 0 - 8.7-10.5 HA PRO 118 - HG LEU 116 far 0 69 0 - 9.4-10.2 HA3 GLY 78 - HG LEU 132 far 0 87 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (1.74, 1.39, 26.78 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 66 - HG LEU 116 far 6 58 10 - 3.2-6.0 HB3 ARG 109 - HG LEU 132 far 0 71 0 - 6.4-9.6 HB ILE 83 - HG LEU 132 far 0 82 0 - 6.5-7.6 HG3 ARG 140 - HG LEU 132 far 0 90 0 - 9.3-11.3 HB3 ARG 109 - HG LEU 116 far 0 55 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1268 from cnoeabs.peaks (1.34, 1.39, 26.78 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 82 - HG LEU 132 far 0 53 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1269 from cnoeabs.peaks (1.39, 1.39, 26.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HG2 ARG 49 OK 100 100 - 100 HG LEU 132 + HG LEU 132 OK 86 86 - 100 HG LEU 116 + HG LEU 116 OK 59 59 - 100 Peak 1270 from cnoeabs.peaks (1.61, 1.39, 26.78 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 48 - HG2 ARG 49 poor 20 95 30 69 2.7-7.7 4.9/1265=24, 1252/3.0=11...(23) HB2 LEU 79 - HG LEU 132 far 0 71 0 - 6.0-8.4 HB2 LEU 79 - HG LEU 116 far 0 55 0 - 7.5-10.4 HB3 LEU 64 - HG LEU 116 far 0 72 0 - 7.8-9.9 HB3 LEU 26 - HG LEU 116 far 0 51 0 - 9.1-11.0 HG LEU 108 - HG LEU 116 far 0 70 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1271 from cnoeabs.peaks (2.07, 1.39, 26.78 ppm; 4.57 A): 2 out of 11 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 + HG2 ARG 49 OK 67 90 75 99 4.2-6.1 ~10983=45, ~11511=39...(21) HB2 PRO 129 - HG LEU 132 far 0 88 0 - 5.5-6.7 HG2 GLU 122 - HG2 ARG 49 far 0 99 0 - 5.9-10.2 HB2 GLU 131 - HG LEU 132 far 0 76 0 - 6.8-7.9 HB2 PRO 52 - HG2 ARG 49 far 0 90 0 - 7.0-9.1 HG2 PRO 118 - HG LEU 116 far 0 59 0 - 7.2-8.8 HB VAL 53 - HG LEU 116 far 0 40 0 - 7.8-10.2 HB VAL 53 - HG2 ARG 49 far 0 65 0 - 8.6-11.8 HD2 ARG 49 - HG LEU 116 far 0 72 0 - 9.0-13.8 HB2 LEU 26 - HG LEU 116 far 0 72 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1272 from cnoeabs.peaks (3.08, 1.39, 26.78 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 100 0 - 6.4-9.9 HA TYR 119 - HG LEU 116 far 0 71 0 - 8.3-9.9 HD3 ARG 49 - HG LEU 116 far 0 72 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1273 from cnoeabs.peaks (7.66, 1.39, 26.78 ppm; 5.27 A): 1 out of 5 assignments used, quality = 1.00: * H GLY 50 + HG2 ARG 49 OK 100 100 100 100 3.0-5.1 6476=100, 6472/1265=87...(13) H LEU 66 - HG LEU 116 far 0 59 0 - 6.2-7.6 HD21 ASN 130 - HG LEU 132 far 0 81 0 - 7.9-9.9 H GLU 122 - HG2 ARG 49 far 0 87 0 - 8.5-11.2 H VAL 82 - HG LEU 132 far 0 62 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (7.39, 1.61, 26.78 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.9-4.1 1265/1.8=74, 6464/3.0=69...(22) H LYS 114 - HG LEU 108 far 0 92 0 - 9.7-10.6 Violated in 6 structures by 0.06 A. Peak 1275 from cnoeabs.peaks (4.27, 1.61, 26.78 ppm; 4.19 A): 3 out of 17 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.2-3.4 3.9=100 HA SER 138 + HG2 ARG 141 OK 58 58 100 100 3.4-4.3 9717/2.8=72, 9718=71...(12) HA2 GLY 50 + HG3 ARG 49 OK 29 97 30 98 3.8-7.2 3.6/8221=56, 2.9/6477=43...(9) HA GLU 142 - HG3 ARG 144 poor 11 42 25 - 3.9-8.2 HA ARG 140 - HG3 ARG 144 far 7 67 10 - 4.7-12.4 HA ARG 140 - HG2 ARG 144 far 5 52 10 - 4.8-12.4 HA GLU 142 - HG2 ARG 144 far 5 32 15 - 4.8-9.3 HA GLU 142 - HG2 ARG 141 far 4 38 10 - 3.2-6.6 HB THR 92 - HG LEU 108 far 3 50 5 - 4.4-6.4 HA ARG 140 - HG2 ARG 141 far 0 60 0 - 6.0-6.9 HA ARG 89 - HG LEU 108 far 0 69 0 - 6.9-8.5 HA PRO 118 - HG3 ARG 49 far 0 99 0 - 6.9-8.9 HA SER 138 - HG3 ARG 144 far 0 64 0 - 8.3-15.6 HA ALA 135 - HG2 ARG 141 far 0 55 0 - 8.4-9.9 HB THR 99 - HG LEU 108 far 0 90 0 - 8.4-14.1 HA SER 138 - HG2 ARG 144 far 0 50 0 - 8.5-15.8 HA LEU 95 - HG LEU 108 far 0 92 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (1.74, 1.61, 26.78 ppm; 2.85 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 49 + HG3 ARG 49 OK 98 100 100 98 2.6-3.0 3.0=88, 6464/1274=28...(12) HB3 ARG 144 + HG3 ARG 144 OK 62 62 100 100 2.2-3.0 3.0=90, 4896/1.8=31...(38) HB3 ARG 144 + HG2 ARG 144 OK 48 48 100 100 2.3-3.0 3.0=90, 4897/1.8=32...(38) HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 4.2-8.4 HB3 ARG 109 - HG LEU 108 far 0 73 0 - 6.0-7.7 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 6.3-14.3 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 6.5-15.3 HG LEU 95 - HG LEU 108 far 0 75 0 - 6.5-9.7 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 6.6-14.5 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 8.5-10.8 HG LEU 66 - HG LEU 108 far 0 77 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1277 from cnoeabs.peaks (1.34, 1.61, 26.78 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 60 - HG LEU 108 far 0 91 0 - 6.5-8.2 HB VAL 82 - HG LEU 108 far 0 55 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (1.39, 1.61, 26.78 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: * HG2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG LEU 108 far 0 90 0 - 6.0-7.4 HB2 LEU 69 - HG LEU 108 far 0 92 0 - 7.3-8.4 HG2 LYS 86 - HG3 ARG 144 far 0 67 0 - 7.8-19.8 HB VAL 82 - HG LEU 108 far 0 81 0 - 9.0-10.7 HG2 LYS 86 - HG2 ARG 144 far 0 52 0 - 9.2-19.0 HG LEU 116 - HG LEU 108 far 0 79 0 - 9.3-12.1 HD2 LYS 114 - HG LEU 108 far 0 69 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (1.61, 1.61, 26.78 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HG3 ARG 49 OK 100 100 - 100 HG LEU 108 + HG LEU 108 OK 90 90 - 100 HG3 ARG 144 + HG3 ARG 144 OK 68 68 - 100 HG2 ARG 141 + HG2 ARG 141 OK 58 58 - 100 HG2 ARG 144 + HG2 ARG 144 OK 47 47 - 100 Peak 1280 from cnoeabs.peaks (2.07, 1.61, 26.78 ppm; 4.41 A): 1 out of 10 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 - HG3 ARG 49 poor 18 90 20 - 4.5-7.3 HB3 GLU 142 - HG2 ARG 141 far 3 34 10 - 4.7-8.3 HB3 GLU 142 - HG3 ARG 144 far 2 39 5 - 3.4-9.0 HB3 GLU 142 - HG2 ARG 144 far 1 29 5 - 3.0-10.5 HG2 GLU 122 - HG3 ARG 49 far 0 99 0 - 6.4-10.0 HG2 PRO 98 - HG LEU 108 far 0 60 0 - 6.4-10.7 HG3 PRO 98 - HG LEU 108 far 0 84 0 - 6.8-11.6 HB2 PRO 52 - HG3 ARG 49 far 0 90 0 - 8.0-10.0 HB2 PRO 129 - HG3 ARG 49 far 0 99 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1281 from cnoeabs.peaks (3.08, 1.61, 26.78 ppm; 4.19 A): 1 out of 9 assignments used, quality = 1.00: * HD3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 TRP 88 - HG LEU 108 far 0 86 0 - 5.3-7.2 HA TYR 119 - HG3 ARG 49 far 0 100 0 - 7.2-10.1 HE3 LYS 86 - HG3 ARG 144 far 0 57 0 - 7.2-17.5 HE2 LYS 86 - HG2 ARG 141 far 0 52 0 - 8.2-11.7 HE3 LYS 86 - HG2 ARG 141 far 0 51 0 - 8.6-12.0 HE3 LYS 86 - HG2 ARG 144 far 0 44 0 - 8.7-17.6 HE2 LYS 86 - HG3 ARG 144 far 0 58 0 - 8.9-18.0 HB3 TRP 88 - HG3 ARG 144 far 0 62 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (1.74, 2.07, 44.17 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.8-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (1.34, 2.07, 44.17 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.9-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (1.39, 2.07, 44.17 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 116 - HD2 ARG 49 far 0 90 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (1.61, 2.07, 44.17 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD2 ARG 49 OK 21 95 25 91 4.4-9.0 4.9/6468=39...(24) Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (2.07, 2.07, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 49 + HD2 ARG 49 OK 100 100 - 100 Peak 1290 from cnoeabs.peaks (3.08, 2.07, 44.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 119 - HD2 ARG 49 far 0 100 0 - 4.8-9.3 Violated in 0 structures by 0.00 A. Peak 1293 from cnoeabs.peaks (4.27, 3.08, 44.17 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.8-5.1 5.2=100 HA PRO 118 + HD3 ARG 49 OK 64 99 65 100 4.7-7.3 2.3/11511=86...(13) HA2 GLY 50 - HD3 ARG 49 far 0 97 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 1294 from cnoeabs.peaks (1.74, 3.08, 44.17 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-4.1 3.7=100 Violated in 2 structures by 0.01 A. Peak 1295 from cnoeabs.peaks (1.34, 3.08, 44.17 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (1.39, 3.08, 44.17 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 116 - HD3 ARG 49 far 0 90 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (1.61, 3.08, 44.17 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 - HD3 ARG 49 far 5 95 5 - 4.2-8.0 Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (2.07, 3.08, 44.17 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HD3 ARG 49 OK 48 90 55 97 2.6-5.6 1.8/10983=47...(24) HG2 GLU 122 - HD3 ARG 49 far 0 99 0 - 4.6-8.1 HB VAL 53 - HD3 ARG 49 far 0 65 0 - 8.6-13.6 HB2 PRO 52 - HD3 ARG 49 far 0 90 0 - 8.8-10.9 HB2 PRO 129 - HD3 ARG 49 far 0 99 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (3.08, 3.08, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 49 + HD3 ARG 49 OK 100 100 - 100 Peak 1301 from cnoeabs.peaks (7.66, 4.26, 44.44 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + HA2 GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1302 from cnoeabs.peaks (4.26, 4.26, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 50 + HA2 GLY 50 OK 100 100 - 100 Peak 1303 from cnoeabs.peaks (3.82, 4.26, 44.44 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 50 + HA2 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 47 - HA2 GLY 50 far 0 73 0 - 4.4-6.3 Violated in 0 structures by 0.00 A. Peak 1304 from cnoeabs.peaks (8.01, 4.26, 44.44 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HA2 GLY 50 OK 100 100 100 100 2.7-3.5 3.6=100 H GLN 47 - HA2 GLY 50 far 0 76 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 1305 from cnoeabs.peaks (7.66, 3.82, 44.44 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + HA3 GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1306 from cnoeabs.peaks (4.26, 3.82, 44.44 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 50 + HA3 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 49 - HA3 GLY 50 far 0 97 0 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (3.82, 3.82, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 50 + HA3 GLY 50 OK 100 100 - 100 Peak 1308 from cnoeabs.peaks (8.01, 3.82, 44.44 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HA3 GLY 50 OK 100 100 100 100 2.8-3.6 3.6=100 H GLN 47 - HA3 GLY 50 far 0 76 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (4.72, 4.72, 56.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HA THR 51 OK 100 100 - 100 Peak 1311 from cnoeabs.peaks (4.36, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HA THR 51 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1312 from cnoeabs.peaks (0.96, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HA THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1313 from cnoeabs.peaks (8.01, 4.36, 69.71 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HB THR 51 OK 100 100 100 100 3.1-3.6 4.0=100 H GLN 47 - HB THR 51 far 0 76 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (4.72, 4.36, 69.71 ppm; 6.16 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.4-2.5 3.0=100 HA TYR 117 - HB THR 51 far 0 68 0 - 8.5-11.9 HA LEU 116 - HB THR 51 far 0 99 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1315 from cnoeabs.peaks (4.36, 4.36, 69.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HB THR 51 OK 100 100 - 100 Peak 1316 from cnoeabs.peaks (0.96, 4.36, 69.71 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HB THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.01, 0.96, 19.03 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * H THR 51 + QG2 THR 51 OK 100 100 100 100 2.2-2.6 6489=100, 6484/8192=39...(18) H GLN 47 + QG2 THR 51 OK 44 76 90 65 3.6-4.6 3.6/10501=24...(10) Violated in 0 structures by 0.00 A. Peak 1318 from cnoeabs.peaks (4.72, 0.96, 19.03 ppm; 6.16 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + QG2 THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 HA LEU 116 - QG2 THR 51 poor 17 99 75 23 5.7-7.6 4760/10648=17...(4) HA TYR 117 - QG2 THR 51 poor 14 68 20 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (4.36, 0.96, 19.03 ppm; 2.72 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + QG2 THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (0.96, 0.96, 19.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + QG2 THR 51 OK 100 100 - 100 Peak 1321 from cnoeabs.peaks (4.72, 3.26, 50.40 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD2 PRO 52 OK 100 100 100 100 2.1-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1322 from cnoeabs.peaks (3.26, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HA THR 51 OK 100 100 100 100 2.1-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1323 from cnoeabs.peaks (4.72, 3.54, 50.40 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD3 PRO 52 OK 100 100 100 100 2.3-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1324 from cnoeabs.peaks (3.54, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HA THR 51 OK 100 100 100 100 2.3-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1326 from cnoeabs.peaks (2.05, 3.26, 50.40 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 90 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (1.94, 3.26, 50.40 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 * HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD2 PRO 52 far 0 71 0 - 8.8-34.7 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (1.94, 3.26, 50.40 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD2 PRO 52 far 0 73 0 - 8.8-34.7 Violated in 0 structures by 0.00 A. Peak 1329 from cnoeabs.peaks (2.00, 3.26, 50.40 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 11 - HD2 PRO 52 far 0 100 0 - 8.1-27.9 Violated in 0 structures by 0.00 A. Peak 1330 from cnoeabs.peaks (3.26, 3.26, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD2 PRO 52 OK 100 100 - 100 Peak 1331 from cnoeabs.peaks (3.54, 3.26, 50.40 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (2.05, 3.54, 50.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 90 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 1335 from cnoeabs.peaks (1.94, 3.54, 50.40 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD3 PRO 52 far 0 71 0 - 7.9-35.7 Violated in 0 structures by 0.00 A. Peak 1336 from cnoeabs.peaks (1.94, 3.54, 50.40 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD3 PRO 52 far 0 73 0 - 7.9-35.7 Violated in 0 structures by 0.00 A. Peak 1337 from cnoeabs.peaks (2.00, 3.54, 50.40 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 11 - HD3 PRO 52 far 0 100 0 - 7.9-29.2 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (3.26, 3.54, 50.40 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1339 from cnoeabs.peaks (3.54, 3.54, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD3 PRO 52 OK 100 100 - 100 Peak 1341 from cnoeabs.peaks (4.10, 4.10, 62.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HA PRO 52 OK 100 100 - 100 HA THR 99 + HA THR 99 OK 95 95 - 100 HA VAL 53 + HA VAL 53 OK 40 40 - 100 Peak 1342 from cnoeabs.peaks (2.05, 4.10, 62.73 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 52 + HA PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HA THR 99 OK 55 92 60 99 4.6-6.8 3.8/9158=49, ~3265=39...(19) HG3 PRO 98 - HA THR 99 far 5 96 5 - 5.0-6.9 HB2 PRO 52 - HA VAL 53 far 0 53 0 - 5.6-6.0 HD2 ARG 49 - HA PRO 52 far 0 90 0 - 7.1-10.3 HD2 ARG 49 - HA VAL 53 far 0 43 0 - 9.1-13.4 HB2 GLU 90 - HA THR 99 far 0 56 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.72 A): 4 out of 15 assignments used, quality = 1.00: * HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 98 + HA THR 99 OK 73 86 85 100 4.1-6.1 2.3/9158=78, 3273/3.0=69...(21) HB3 PRO 52 + HA VAL 53 OK 46 53 100 86 4.3-5.0 3.0/1325=20, 2.3/9845=18...(15) HG2 PRO 52 - HA VAL 53 far 3 53 5 - 5.1-6.9 HB2 ARG 89 - HA THR 99 far 0 95 0 - 6.1-11.1 HB3 MET 11 - HA PRO 52 far 0 71 0 - 6.8-33.0 HB2 MET 59 - HA THR 99 far 0 80 0 - 7.8-12.4 HB ILE 56 - HA VAL 53 far 0 40 0 - 7.8-9.8 HG2 PRO 12 - HA VAL 53 far 0 48 0 - 8.8-28.1 HB3 MET 11 - HA VAL 53 far 0 31 0 - 9.3-29.0 HG2 PRO 12 - HA PRO 52 far 0 97 0 - 9.3-32.1 HG3 PRO 12 - HA VAL 53 far 0 45 0 - 9.4-29.5 HB2 LYS 86 - HA THR 99 far 0 73 0 - 9.7-16.0 HB2 PRO 118 - HA PRO 52 far 0 90 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.73 A): 4 out of 15 assignments used, quality = 1.00: HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 98 + HA THR 99 OK 75 88 85 100 4.1-6.1 2.3/9158=78, 3273/3.0=71...(21) HB3 PRO 52 + HA VAL 53 OK 46 53 100 86 4.3-5.0 3.0/1325=20, 2.3/9845=18...(15) HG2 PRO 52 - HA VAL 53 far 3 53 5 - 5.1-6.9 HB2 ARG 89 - HA THR 99 far 0 95 0 - 6.1-11.1 HB3 MET 11 - HA PRO 52 far 0 73 0 - 6.8-33.0 HB2 MET 59 - HA THR 99 far 0 78 0 - 7.8-12.4 HB ILE 56 - HA VAL 53 far 0 41 0 - 7.8-9.8 HG2 PRO 12 - HA VAL 53 far 0 47 0 - 8.8-28.1 HB3 MET 11 - HA VAL 53 far 0 32 0 - 9.3-29.0 HG2 PRO 12 - HA PRO 52 far 0 96 0 - 9.3-32.1 HG3 PRO 12 - HA VAL 53 far 0 44 0 - 9.4-29.5 HB2 LYS 86 - HA THR 99 far 0 71 0 - 9.7-16.0 HB2 PRO 118 - HA PRO 52 far 0 89 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1345 from cnoeabs.peaks (2.00, 4.10, 62.73 ppm; 5.17 A): 3 out of 9 assignments used, quality = 1.00: * HG3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 52 + HA VAL 53 OK 38 53 95 76 4.9-6.6 2.3/1325=26, 1373=24...(7) QE MET 59 + HA THR 99 OK 34 89 55 69 4.4-9.1 10097/10120=52...(8) QE MET 11 - HA PRO 52 far 5 100 5 - 6.0-27.8 QE MET 11 - HA VAL 53 far 0 53 0 - 6.2-24.1 HB2 GLN 111 - HA VAL 53 far 0 52 0 - 7.4-13.6 HB2 GLU 90 - HA THR 99 far 0 61 0 - 9.3-14.4 HB3 GLU 90 - HA THR 99 far 0 95 0 - 9.5-14.4 QE MET 11 - HA THR 99 far 0 96 0 - 9.6-24.1 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (8.69, 4.10, 62.73 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 53 + HA PRO 52 OK 100 100 100 100 2.2-2.3 3.6=100 H VAL 53 + HA VAL 53 OK 53 53 100 100 2.8-2.9 3.0=100 H THR 92 - HA THR 99 far 13 88 15 - 5.2-10.3 H ILE 56 - HA VAL 53 far 0 28 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 1349 from cnoeabs.peaks (4.10, 2.05, 32.05 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HB2 PRO 33 OK 76 76 100 100 3.0-3.0 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 49 0 - 5.6-5.7 HA VAL 53 - HB2 PRO 52 far 0 87 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (2.05, 2.05, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HB2 PRO 52 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 65 65 - 100 Peak 1351 from cnoeabs.peaks (1.94, 2.05, 32.05 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 11 - HB2 PRO 52 far 0 71 0 - 5.2-34.0 HB2 LYS 34 - HB2 PRO 33 far 0 45 0 - 7.0-7.3 HG2 PRO 12 - HB2 PRO 52 far 0 97 0 - 8.5-33.5 HG3 PRO 12 - HB2 PRO 52 far 0 93 0 - 8.9-34.9 Violated in 0 structures by 0.00 A. Peak 1352 from cnoeabs.peaks (1.94, 2.05, 32.05 ppm; 3.42 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 11 - HB2 PRO 52 far 0 73 0 - 5.2-34.0 HB2 LYS 34 - HB2 PRO 33 far 0 47 0 - 7.0-7.3 HG2 PRO 12 - HB2 PRO 52 far 0 96 0 - 8.5-33.5 HG3 PRO 12 - HB2 PRO 52 far 0 92 0 - 8.9-34.9 Violated in 0 structures by 0.00 A. Peak 1353 from cnoeabs.peaks (2.00, 2.05, 32.05 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 11 - HB2 PRO 52 far 0 100 0 - 5.5-28.9 HB2 GLU 37 - HB2 PRO 33 far 0 69 0 - 6.0-7.7 HB3 GLU 37 - HB2 PRO 33 far 0 73 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 1354 from cnoeabs.peaks (3.26, 2.05, 32.05 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1357 from cnoeabs.peaks (4.10, 1.94, 32.05 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HA THR 99 + HB3 PRO 98 OK 31 79 40 99 4.1-6.1 9158/2.3=50, ~3265=30...(21) HA VAL 53 - HB3 PRO 52 far 13 87 15 - 4.3-5.0 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.05, 1.94, 32.05 ppm; 2.68 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 98 + HB3 PRO 98 OK 80 80 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 76 76 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB3 PRO 98 far 0 70 0 - 5.6-12.0 HB3 LYS 61 - HB3 PRO 98 far 0 62 0 - 6.0-12.1 HD2 ARG 49 - HB3 PRO 52 far 0 90 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 1359 from cnoeabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 70 70 - 100 Peak 1360 from cnoeabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 71 71 - 100 Reference assignment not found: HG2 PRO 52 - HB3 PRO 52 Peak 1361 from cnoeabs.peaks (2.00, 1.94, 32.05 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 11 - HB3 PRO 52 far 5 100 5 - 4.7-27.6 QE MET 59 - HB3 PRO 98 far 4 73 5 - 4.0-9.1 QE MET 11 - HB3 PRO 98 far 0 80 0 - 6.1-22.9 Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (4.10, 1.94, 27.30 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 52 + HG2 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HA VAL 53 - HG2 PRO 52 far 4 87 5 - 5.1-6.9 HA VAL 53 - HG2 PRO 12 far 0 70 0 - 8.8-28.1 HA PRO 52 - HG2 PRO 12 far 0 87 0 - 9.3-32.1 HA VAL 53 - HG3 PRO 12 far 0 61 0 - 9.4-29.5 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (2.05, 1.94, 27.30 ppm; 3.30 A): 1 out of 11 assignments used, quality = 1.00: * HB2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HG2 PRO 12 far 0 76 0 - 4.4-21.7 HB3 LYS 61 - HG2 PRO 12 far 0 68 0 - 4.9-23.2 HB3 GLN 62 - HG3 PRO 12 far 0 67 0 - 5.0-22.8 HB3 LYS 61 - HG3 PRO 12 far 0 59 0 - 5.0-24.0 HG3 PRO 98 - HG2 PRO 12 far 0 86 0 - 8.0-25.5 HB2 PRO 52 - HG2 PRO 12 far 0 87 0 - 8.5-33.5 HG3 PRO 98 - HG3 PRO 12 far 0 77 0 - 8.7-26.3 HB2 PRO 52 - HG3 PRO 12 far 0 77 0 - 8.9-34.9 HD2 ARG 49 - HG2 PRO 52 far 0 90 0 - 9.3-12.2 HG2 PRO 98 - HG2 PRO 12 far 0 83 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 80 80 - 100 HG3 PRO 12 + HG3 PRO 12 OK 67 67 - 100 Reference assignment not found: HB3 PRO 52 - HG2 PRO 52 Peak 1368 from cnoeabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 79 79 - 100 HG3 PRO 12 + HG3 PRO 12 OK 65 65 - 100 Peak 1369 from cnoeabs.peaks (2.00, 1.94, 27.30 ppm; 2.70 A): 3 out of 9 assignments used, quality = 1.00: * HG3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 + HG2 PRO 12 OK 71 87 90 91 2.2-4.1 11046/2.3=30...(18) QE MET 11 + HG3 PRO 12 OK 45 77 65 91 2.3-4.1 11046/2.3=30...(20) QE MET 11 - HG2 PRO 52 far 0 100 0 - 6.6-28.9 HB VAL 63 - HG2 PRO 12 far 0 80 0 - 7.1-15.6 HB VAL 63 - HG3 PRO 12 far 0 71 0 - 7.1-17.0 HG3 PRO 52 - HG2 PRO 12 far 0 87 0 - 8.7-32.6 HG3 PRO 52 - HG3 PRO 12 far 0 77 0 - 8.8-34.0 QE MET 59 - HG2 PRO 12 far 0 79 0 - 9.5-19.1 Violated in 0 structures by 0.00 A. Peak 1370 from cnoeabs.peaks (3.26, 1.94, 27.30 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1371 from cnoeabs.peaks (3.54, 1.94, 27.30 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1373 from cnoeabs.peaks (4.10, 2.00, 27.30 ppm; 5.01 A): 3 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HG3 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 110 + HB2 GLN 111 OK 96 97 100 100 4.9-5.7 3598/3.9=65, 9284/3.0=63...(18) HA VAL 53 + HG3 PRO 52 OK 63 87 95 77 4.9-6.6 9845=31, 1325/2.3=25...(7) HA VAL 53 - HB2 GLN 111 far 0 85 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 1374 from cnoeabs.peaks (2.05, 2.00, 27.30 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 - HG3 PRO 52 far 0 90 0 - 9.4-12.8 HG2 PRO 98 - HB2 GLN 111 far 0 97 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1375 from cnoeabs.peaks (1.94, 2.00, 27.30 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 85 0 - 5.2-8.6 HB3 MET 11 - HG3 PRO 52 far 0 71 0 - 7.1-33.3 HB ILE 56 - HB2 GLN 111 far 0 85 0 - 8.0-12.4 HG2 PRO 12 - HG3 PRO 52 far 0 97 0 - 8.7-32.6 HG3 PRO 12 - HG3 PRO 52 far 0 93 0 - 8.8-34.0 HG13 ILE 83 - HB2 GLN 111 far 0 74 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1376 from cnoeabs.peaks (1.94, 2.00, 27.30 ppm; 2.74 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 83 0 - 5.2-8.6 HB3 MET 11 - HG3 PRO 52 far 0 73 0 - 7.1-33.3 HB ILE 56 - HB2 GLN 111 far 0 87 0 - 8.0-12.4 HG2 PRO 12 - HG3 PRO 52 far 0 96 0 - 8.7-32.6 HG3 PRO 12 - HG3 PRO 52 far 0 92 0 - 8.8-34.0 HG13 ILE 83 - HB2 GLN 111 far 0 71 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1377 from cnoeabs.peaks (2.00, 2.00, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HG3 PRO 52 OK 100 100 - 100 HB2 GLN 111 + HB2 GLN 111 OK 99 99 - 100 Peak 1378 from cnoeabs.peaks (3.26, 2.00, 27.30 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 TYR 112 - HB2 GLN 111 poor 16 99 30 53 4.7-6.2 7366/4.6=53 Violated in 0 structures by 0.00 A. Peak 1379 from cnoeabs.peaks (3.54, 2.00, 27.30 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1381 from cnoeabs.peaks (8.69, 4.08, 62.40 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 53 + HA VAL 53 OK 100 100 100 100 2.8-2.9 3.0=100 H VAL 53 + HA PRO 52 OK 53 53 100 100 2.2-2.3 3.6=100 H ILE 56 - HA VAL 53 far 0 65 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (4.08, 4.08, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 HA PRO 52 + HA PRO 52 OK 40 40 - 100 Peak 1383 from cnoeabs.peaks (2.10, 4.08, 62.40 ppm; 4.52 A): 2 out of 6 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 53 + HA PRO 52 OK 32 53 100 61 4.3-4.8 2.1/1385=27, 1387=24...(6) HD2 ARG 49 - HA PRO 52 far 0 28 0 - 7.1-10.3 HG2 PRO 118 - HA PRO 52 far 0 48 0 - 7.8-10.3 HD2 ARG 49 - HA VAL 53 far 0 65 0 - 9.1-13.4 HG2 PRO 118 - HA VAL 53 far 0 97 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (0.91, 4.08, 62.40 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 100 100 2.3-2.6 3.2=100 QG1 VAL 53 - HA PRO 52 far 0 53 0 - 5.4-5.5 QG2 VAL 63 - HA VAL 53 far 0 81 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (1.05, 4.08, 62.40 ppm; 3.75 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 53 + HA PRO 52 OK 43 53 100 81 3.5-4.3 1396/3.6=51, 1397=29...(11) HG3 LYS 114 - HA VAL 53 far 0 100 0 - 5.2-9.6 HG3 LYS 114 - HA PRO 52 far 0 53 0 - 7.7-12.2 QG2 THR 110 - HA VAL 53 far 0 76 0 - 8.2-11.2 QD2 LEU 26 - HA VAL 53 far 0 81 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1386 from cnoeabs.peaks (8.69, 2.10, 30.41 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 53 + HB VAL 53 OK 100 100 100 100 2.3-2.6 3.9=100 H ASN 130 - HB2 GLU 131 far 0 67 0 - 5.5-6.1 H ILE 56 - HB VAL 53 far 0 65 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 1387 from cnoeabs.peaks (4.08, 2.10, 30.41 ppm; 4.56 A): 3 out of 4 assignments used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 132 + HB2 GLU 131 OK 67 67 100 99 3.9-5.0 2.8/7661=78...(12) HA PRO 52 + HB VAL 53 OK 53 87 100 61 4.3-4.8 1385/2.1=27, 1383=24...(6) HD3 PRO 118 - HB VAL 53 far 0 92 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1388 from cnoeabs.peaks (2.10, 2.10, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 62 62 - 100 Peak 1389 from cnoeabs.peaks (0.91, 2.10, 30.41 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 80 + HB2 GLU 131 OK 58 61 95 100 2.5-4.3 8752=49, 8750/1.8=43...(27) QG2 VAL 63 - HB VAL 53 far 0 81 0 - 8.1-10.3 QG2 ILE 136 - HB2 GLU 131 far 0 44 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (1.05, 2.10, 30.41 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB VAL 53 far 0 100 0 - 6.5-10.8 QD2 LEU 26 - HB VAL 53 far 0 81 0 - 6.8-9.2 HB2 LEU 116 - HB VAL 53 far 0 87 0 - 9.5-12.4 QG2 THR 110 - HB VAL 53 far 0 76 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1391 from cnoeabs.peaks (8.69, 0.91, 22.18 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 53 + QG1 VAL 53 OK 100 100 100 100 3.6-3.8 4.0=100 H ILE 56 + QG1 VAL 53 OK 53 65 90 89 3.3-5.3 3.0/11305=56...(8) H ILE 56 - QG1 VAL 63 far 0 35 0 - 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 1392 from cnoeabs.peaks (4.08, 0.91, 22.18 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.3-2.6 3.2=100 HA LEU 26 - QG1 VAL 63 far 6 61 10 - 3.3-5.9 HA PRO 52 - QG1 VAL 53 far 0 87 0 - 5.4-5.5 HA LYS 24 - QG1 VAL 63 far 0 47 0 - 5.7-8.9 HA LEU 26 - QG1 VAL 53 far 0 98 0 - 7.9-10.3 HB THR 110 - QG1 VAL 53 far 0 65 0 - 8.1-11.8 HD3 PRO 118 - QG1 VAL 53 far 0 92 0 - 8.6-10.6 HA LYS 24 - QG1 VAL 53 far 0 83 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 1393 from cnoeabs.peaks (2.10, 0.91, 22.18 ppm; 3.06 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 25 + QG1 VAL 63 OK 63 65 100 97 1.9-3.8 9829/2.1=62, 1.8/9873=34...(21) HB3 GLN 62 - QG1 VAL 63 poor 16 32 50 - 3.3-4.9 HB2 LEU 26 - QG1 VAL 63 far 4 39 10 - 3.6-6.8 HB2 LEU 26 - QG1 VAL 53 far 0 71 0 - 6.5-8.7 HB3 LYS 61 - QG1 VAL 63 far 0 40 0 - 7.2-7.9 HG2 PRO 118 - QG1 VAL 53 far 0 97 0 - 8.5-11.0 HD2 ARG 49 - QG1 VAL 53 far 0 65 0 - 8.8-12.7 HB3 GLN 25 - QG1 VAL 53 far 0 100 0 - 9.6-12.2 HB3 LYS 36 - QG1 VAL 63 far 0 63 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1394 from cnoeabs.peaks (0.91, 0.91, 22.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 QG1 VAL 63 + QG1 VAL 63 OK 65 65 - 100 Peak 1395 from cnoeabs.peaks (1.05, 0.91, 22.18 ppm; 2.68 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 26 - QG1 VAL 63 poor 16 45 35 - 3.1-6.3 HG3 LYS 114 - QG1 VAL 53 far 0 100 0 - 4.4-8.4 QD2 LEU 26 - QG1 VAL 53 far 0 81 0 - 5.4-7.2 QG2 THR 110 - QG1 VAL 53 far 0 76 0 - 7.2-9.4 HB2 LEU 116 - QG1 VAL 53 far 0 87 0 - 8.1-9.9 HG2 ARG 35 - QG1 VAL 63 far 0 53 0 - 8.4-11.6 QG2 VAL 53 - QG1 VAL 63 far 0 65 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1396 from cnoeabs.peaks (8.69, 1.05, 21.00 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.96: * H VAL 53 + QG2 VAL 53 OK 96 100 100 96 2.0-3.2 6501=78, 3.0/1397=48...(8) H ILE 56 - QG2 VAL 53 far 0 65 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 1397 from cnoeabs.peaks (4.08, 1.05, 21.00 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.99: * HA VAL 53 + QG2 VAL 53 OK 98 100 100 98 2.2-2.4 3.2=92, 3.0/1396=42...(9) HA PRO 52 + QG2 VAL 53 OK 33 87 60 63 3.5-4.3 3.6/1396=35, 1385=17...(9) HD3 PRO 118 - QG2 VAL 53 far 0 92 0 - 6.4-8.4 HB THR 110 - QG2 VAL 53 far 0 65 0 - 8.6-10.6 HA LEU 26 - QG2 VAL 53 far 0 98 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1398 from cnoeabs.peaks (2.10, 1.05, 21.00 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 118 - QG2 VAL 53 far 0 97 0 - 6.1-8.6 HD2 ARG 49 - QG2 VAL 53 far 0 65 0 - 6.3-10.3 HB2 LEU 26 - QG2 VAL 53 far 0 71 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 1399 from cnoeabs.peaks (0.91, 1.05, 21.00 ppm; 2.79 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 63 - QG2 VAL 53 far 0 81 0 - 6.8-9.2 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 8.8-10.8 HB2 LEU 64 - QG2 VAL 53 far 0 95 0 - 9.1-11.3 QD2 LEU 29 - QG2 VAL 53 far 0 98 0 - 9.3-11.5 QD1 LEU 97 - QG2 VAL 53 far 0 71 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (1.05, 1.05, 21.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 Peak 1401 from cnoeabs.peaks (4.69, 4.69, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HA ARG 55 OK 100 100 - 100 Peak 1402 from cnoeabs.peaks (1.77, 4.69, 55.01 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 PRO 57 - HA ARG 55 far 0 98 0 - 8.4-8.7 HB3 LYS 24 - HA ARG 55 far 0 76 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (1.54, 4.69, 55.01 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG3 PRO 57 - HA ARG 55 far 0 68 0 - 8.3-8.7 HB2 LEU 66 - HA ARG 55 far 0 65 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (1.54, 4.69, 55.01 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG3 PRO 57 - HA ARG 55 far 0 63 0 - 8.3-8.7 HB2 LEU 66 - HA ARG 55 far 0 71 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1405 from cnoeabs.peaks (3.18, 4.69, 55.01 ppm; 3.61 A): 2 out of 3 assignments used, quality = 0.94: * HD2 ARG 55 + HA ARG 55 OK 76 100 85 89 2.5-4.9 5.3=32, 1430/2.9=30...(11) HD3 ARG 55 + HA ARG 55 OK 75 99 85 89 2.5-5.1 5.3=32, 1437/2.9=30...(11) HB2 TRP 17 - HA ARG 55 far 0 65 0 - 6.9-17.4 Violated in 7 structures by 0.02 A. Peak 1406 from cnoeabs.peaks (3.19, 4.69, 55.01 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.94: * HD3 ARG 55 + HA ARG 55 OK 76 100 85 89 2.5-5.1 5.3=32, 1437/2.9=30...(11) HD2 ARG 55 + HA ARG 55 OK 75 99 85 89 2.5-4.9 5.3=32, 1430/2.9=30...(11) Violated in 7 structures by 0.02 A. Peak 1407 from cnoeabs.peaks (8.66, 4.69, 55.01 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 56 + HA ARG 55 OK 100 100 100 100 2.1-2.5 3.6=100 H VAL 53 - HA ARG 55 far 0 65 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 1408 from cnoeabs.peaks (4.69, 1.77, 32.59 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1409 from cnoeabs.peaks (1.77, 1.77, 32.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 55 + HB3 ARG 55 OK 100 100 - 100 Peak 1410 from cnoeabs.peaks (1.54, 1.77, 32.59 ppm; 3.01 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HB3 ARG 55 far 0 68 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (1.54, 1.77, 32.59 ppm; 3.01 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HB3 ARG 55 far 0 63 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (3.18, 1.77, 32.59 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.0 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.0-4.1 3.9=100 HB2 TRP 17 - HB3 ARG 55 far 0 65 0 - 5.7-18.0 Violated in 0 structures by 0.00 A. Peak 1413 from cnoeabs.peaks (3.19, 1.77, 32.59 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.1 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.0-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (8.66, 1.77, 32.59 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.88: * H ILE 56 + HB3 ARG 55 OK 88 100 100 88 2.3-3.9 4.4=71, 10610/3.0=31...(7) H VAL 53 - HB3 ARG 55 far 0 65 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 1415 from cnoeabs.peaks (4.69, 1.54, 26.43 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1416 from cnoeabs.peaks (1.77, 1.54, 26.43 ppm; 2.83 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 55 + HG2 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1437/3.0=19...(12) HB3 ARG 55 + HG3 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1437/3.0=19...(12) HB ILE 83 - HG2 ARG 109 far 0 26 0 - 4.3-5.9 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 6.6-10.5 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 7.0-11.0 HD3 LYS 86 - HG2 ARG 109 far 0 22 0 - 7.2-11.3 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 29 29 - 100 Peak 1418 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 31 31 - 100 Reference assignment not found: HG3 ARG 55 - HG2 ARG 55 Peak 1419 from cnoeabs.peaks (3.18, 1.54, 26.43 ppm; 3.71 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 6.7-18.4 HB2 TRP 17 - HG2 ARG 55 far 0 65 0 - 7.3-19.0 HA VAL 73 - HG2 ARG 109 far 0 38 0 - 8.3-10.9 HD3 ARG 144 - HG2 ARG 109 far 0 38 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1420 from cnoeabs.peaks (3.19, 1.54, 26.43 ppm; 3.71 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HA VAL 73 - HG2 ARG 109 far 0 40 0 - 8.3-10.9 HD3 ARG 144 - HG2 ARG 109 far 0 40 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (4.69, 1.54, 26.43 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1423 from cnoeabs.peaks (1.77, 1.54, 26.43 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: HB3 ARG 55 + HG2 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1437/3.0=19...(12) * HB3 ARG 55 + HG3 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1437/3.0=19...(12) HB ILE 83 - HG2 ARG 109 far 0 30 0 - 4.3-5.9 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 6.6-10.5 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 7.0-11.0 HD3 LYS 86 - HG2 ARG 109 far 0 25 0 - 7.2-11.3 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 34 34 - 100 Reference assignment not found: HG2 ARG 55 - HG3 ARG 55 Peak 1425 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 36 36 - 100 Peak 1426 from cnoeabs.peaks (3.18, 1.54, 26.43 ppm; 3.72 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 6.7-18.4 HB2 TRP 17 - HG2 ARG 55 far 0 65 0 - 7.3-19.0 HA VAL 73 - HG2 ARG 109 far 0 43 0 - 8.3-10.9 HD3 ARG 144 - HG2 ARG 109 far 0 44 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (3.19, 1.54, 26.43 ppm; 3.72 A): 4 out of 7 assignments used, quality = 1.00: * HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 ARG 140 - HG2 ARG 109 far 0 22 0 - 8.3-10.7 HA VAL 73 - HG2 ARG 109 far 0 46 0 - 8.3-10.9 HD3 ARG 144 - HG2 ARG 109 far 0 46 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1429 from cnoeabs.peaks (4.69, 3.18, 43.14 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD2 ARG 55 OK 99 100 100 99 2.5-4.9 5.3=67, 1406/1.8=48...(11) HA ARG 55 + HD3 ARG 55 OK 97 98 100 99 2.5-5.1 5.3=67, 1405/1.8=48...(11) HA MET 11 - HD2 ARG 55 far 0 65 0 - 8.4-25.1 HA MET 11 - HD3 ARG 55 far 0 61 0 - 8.5-26.0 Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (1.77, 3.18, 43.14 ppm; 3.54 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 55 + HD2 ARG 55 OK 97 100 100 97 2.0-4.0 3.9=72, 1416/3.0=34...(11) HB3 ARG 55 + HD3 ARG 55 OK 95 98 100 97 2.0-4.1 3.9=72, 1416/3.0=34...(11) HB3 ARG 145 - HD3 ARG 144 far 0 72 0 - 4.8-9.2 HB3 ARG 145 - HD2 ARG 144 far 0 79 0 - 4.9-9.1 HG2 PRO 57 - HD2 ARG 55 far 0 98 0 - 5.3-11.7 HG2 PRO 57 - HD3 ARG 55 far 0 95 0 - 6.5-11.3 HD3 LYS 86 - HD2 ARG 144 far 0 59 0 - 8.1-19.5 HD3 LYS 86 - HD3 ARG 144 far 0 53 0 - 8.5-19.2 HB3 MET 59 - HD2 ARG 55 far 0 100 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (1.54, 3.18, 43.14 ppm; 3.86 A): 4 out of 11 assignments used, quality = 1.00: * HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.4-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 7 66 10 - 3.1-9.2 HG2 ARG 145 - HD3 ARG 144 far 6 56 10 - 3.7-9.6 HG2 ARG 145 - HD2 ARG 144 far 3 62 5 - 3.7-10.1 HG3 ARG 145 - HD3 ARG 144 far 3 60 5 - 4.5-9.4 HG3 PRO 57 - HD2 ARG 55 far 0 68 0 - 6.1-11.2 HG3 PRO 57 - HD3 ARG 55 far 0 64 0 - 6.7-11.5 HG2 ARG 109 - HD3 ARG 144 far 0 69 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1432 from cnoeabs.peaks (1.54, 3.18, 43.14 ppm; 3.88 A): 4 out of 11 assignments used, quality = 1.00: * HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 7 71 10 - 3.1-9.2 HG2 ARG 145 - HD3 ARG 144 far 6 60 10 - 3.7-9.6 HG2 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.7-10.1 HG3 ARG 145 - HD3 ARG 144 far 3 64 5 - 4.5-9.4 HG3 PRO 57 - HD2 ARG 55 far 0 63 0 - 6.1-11.2 HG3 PRO 57 - HD3 ARG 55 far 0 59 0 - 6.7-11.5 HG2 ARG 109 - HD3 ARG 144 far 0 72 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (3.18, 3.18, 43.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 97 97 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 84 84 - 100 Peak 1434 from cnoeabs.peaks (3.19, 3.18, 43.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 ARG 55 + HD2 ARG 55 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 98 98 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 87 87 - 100 Reference assignment not found: HD3 ARG 55 - HD2 ARG 55 Peak 1436 from cnoeabs.peaks (4.69, 3.19, 43.14 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD3 ARG 55 OK 99 100 100 99 2.5-5.1 5.3=67, 1405/1.8=48...(11) HA ARG 55 + HD2 ARG 55 OK 97 98 100 99 2.5-4.9 5.3=67, 1406/1.8=48...(11) HA MET 11 - HD2 ARG 55 far 0 61 0 - 8.4-25.1 HA MET 11 - HD3 ARG 55 far 0 65 0 - 8.5-26.0 Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (1.77, 3.19, 43.14 ppm; 3.61 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 97 100 100 97 2.0-4.1 3.9=76, 1416/3.0=34...(11) HB3 ARG 55 + HD2 ARG 55 OK 95 98 100 97 2.0-4.0 3.9=76, 1416/3.0=34...(11) HB3 ARG 145 - HD3 ARG 144 far 0 79 0 - 4.8-9.2 HB3 ARG 145 - HD2 ARG 144 far 0 79 0 - 4.9-9.1 HG2 PRO 57 - HD2 ARG 55 far 0 95 0 - 5.3-11.7 HG2 PRO 57 - HD3 ARG 55 far 0 98 0 - 6.5-11.3 HD3 LYS 86 - HD2 ARG 144 far 0 59 0 - 8.1-19.5 HD3 LYS 86 - HD3 ARG 144 far 0 60 0 - 8.5-19.2 HB3 ARG 145 - HD2 ARG 141 far 0 55 0 - 9.7-16.4 HB3 ARG 145 - HD3 ARG 141 far 0 42 0 - 9.7-16.8 HB3 MET 59 - HD2 ARG 55 far 0 98 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 1438 from cnoeabs.peaks (1.54, 3.19, 43.14 ppm; 3.88 A): 4 out of 17 assignments used, quality = 1.00: * HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 7 66 10 - 3.1-9.2 HG2 ARG 145 - HD3 ARG 144 far 6 62 10 - 3.7-9.6 HG3 ARG 145 - HD3 ARG 144 far 3 67 5 - 4.5-9.4 HG2 ARG 145 - HD2 ARG 144 far 3 62 5 - 3.7-10.1 HG3 PRO 57 - HD2 ARG 55 far 0 64 0 - 6.1-11.2 HG3 PRO 57 - HD3 ARG 55 far 0 68 0 - 6.7-11.5 QB ALA 135 - HD2 ARG 141 far 0 48 0 - 8.2-11.7 HG3 ARG 145 - HD3 ARG 141 far 0 34 0 - 9.4-17.2 HG2 ARG 145 - HD3 ARG 141 far 0 31 0 - 9.5-16.7 QB ALA 135 - HD3 ARG 141 far 0 37 0 - 9.6-11.9 HG2 ARG 145 - HD2 ARG 141 far 0 41 0 - 9.6-17.8 HG2 ARG 109 - HD3 ARG 144 far 0 76 0 - 9.7-23.0 HG3 ARG 145 - HD2 ARG 141 far 0 45 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (1.54, 3.19, 43.14 ppm; 3.90 A): 4 out of 17 assignments used, quality = 1.00: * HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.4-3.0 3.0=100 HG3 ARG 145 - HD2 ARG 144 far 7 71 10 - 3.1-9.2 HG2 ARG 145 - HD3 ARG 144 far 7 67 10 - 3.7-9.6 HG3 ARG 145 - HD3 ARG 144 far 4 71 5 - 4.5-9.4 HG2 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.7-10.1 HG3 PRO 57 - HD2 ARG 55 far 0 59 0 - 6.1-11.2 HG3 PRO 57 - HD3 ARG 55 far 0 63 0 - 6.7-11.5 QB ALA 135 - HD2 ARG 141 far 0 45 0 - 8.2-11.7 HG3 ARG 145 - HD3 ARG 141 far 0 37 0 - 9.4-17.2 HG2 ARG 145 - HD3 ARG 141 far 0 34 0 - 9.5-16.7 QB ALA 135 - HD3 ARG 141 far 0 34 0 - 9.6-11.9 HG2 ARG 145 - HD2 ARG 141 far 0 45 0 - 9.6-17.8 HG2 ARG 109 - HD3 ARG 144 far 0 79 0 - 9.7-23.0 HG3 ARG 145 - HD2 ARG 141 far 0 48 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1440 from cnoeabs.peaks (3.18, 3.19, 43.14 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HD3 ARG 55 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 98 98 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 91 91 - 100 HD2 ARG 141 + HD2 ARG 141 OK 48 48 - 100 HD3 ARG 141 + HD3 ARG 141 OK 31 31 - 100 Reference assignment not found: HD2 ARG 55 - HD3 ARG 55 Peak 1441 from cnoeabs.peaks (3.19, 3.19, 43.14 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 97 97 - 100 HD3 ARG 144 + HD3 ARG 144 OK 94 94 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 HD3 ARG 141 + HD3 ARG 141 OK 40 40 - 100 Peak 1444 from cnoeabs.peaks (4.31, 4.31, 56.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 56 + HA ILE 56 OK 100 100 - 100 Peak 1445 from cnoeabs.peaks (1.95, 4.31, 56.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 56 + HA ILE 56 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 PRO 52 - HA ILE 56 far 0 87 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (0.86, 4.31, 56.11 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HA ILE 56 OK 100 100 100 100 2.1-2.9 3.2=100 QD1 LEU 64 + HA ILE 56 OK 89 99 90 100 7.0-8.1 ~10622=78, ~11010=76...(15) QD1 LEU 97 - HA ILE 56 far 0 92 0 - 8.5-13.8 QD2 LEU 97 - HA ILE 56 far 0 85 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (1.20, 4.31, 56.11 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 56 + HA ILE 56 OK 100 100 100 100 2.2-4.0 3.8=100 HG13 ILE 56 + HA ILE 56 OK 100 100 100 100 2.4-3.4 3.8=100 QD1 LEU 26 + HA ILE 56 OK 78 78 100 100 3.8-6.3 10584/3.0=66...(18) QG2 THR 107 - HA ILE 56 far 4 85 5 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1448 from cnoeabs.peaks (1.20, 4.31, 56.11 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 56 + HA ILE 56 OK 100 100 100 100 2.4-3.4 3.8=100 HG12 ILE 56 + HA ILE 56 OK 100 100 100 100 2.2-4.0 3.8=100 QD1 LEU 26 + HA ILE 56 OK 80 81 100 100 3.8-6.3 10584/3.0=69...(18) QG2 THR 107 - HA ILE 56 far 4 83 5 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1449 from cnoeabs.peaks (0.60, 4.31, 56.11 ppm; 6.10 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + HA ILE 56 OK 100 100 100 100 1.9-3.9 4.2=100 QD1 LEU 66 + HA ILE 56 OK 80 81 100 100 4.4-6.0 2.1/8400=86, ~9901=79...(9) QG2 ILE 58 - HA ILE 56 far 0 85 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (8.66, 1.95, 36.97 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 56 + HB ILE 56 OK 100 100 100 100 2.1-3.0 4.0=100 H VAL 53 - HB ILE 56 far 0 65 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (4.31, 1.95, 36.97 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 56 + HB ILE 56 OK 100 100 100 100 2.9-3.0 3.0=100 HA THR 18 - HB ILE 56 far 0 83 0 - 7.0-16.8 Violated in 0 structures by 0.00 A. Peak 1452 from cnoeabs.peaks (1.95, 1.95, 36.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 56 + HB ILE 56 OK 100 100 - 100 Peak 1453 from cnoeabs.peaks (0.86, 1.95, 36.97 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HB ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 64 - HB ILE 56 far 0 99 0 - 6.9-9.0 QD2 LEU 97 - HB ILE 56 far 0 85 0 - 8.4-13.4 QD1 LEU 97 - HB ILE 56 far 0 92 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.20, 1.95, 36.97 ppm; 4.62 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 55 78 70 100 3.6-5.9 ~10595=49, ~10597=43...(29) QG2 THR 107 - HB ILE 56 far 0 85 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 1455 from cnoeabs.peaks (1.20, 1.95, 36.97 ppm; 4.62 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 56 81 70 100 3.6-5.9 ~10595=49, ~10597=43...(29) QG2 THR 107 - HB ILE 56 far 0 83 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 1456 from cnoeabs.peaks (0.60, 1.95, 36.97 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 66 - HB ILE 56 far 0 81 0 - 5.4-8.0 QG2 ILE 58 - HB ILE 56 far 0 85 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (8.66, 0.86, 17.79 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 56 + QG2 ILE 56 OK 100 100 100 100 3.5-4.0 4.0=100 H THR 92 - QG2 ILE 101 far 0 41 0 - 6.7-9.5 H LEU 69 - QG2 ILE 56 far 0 68 0 - 7.4-9.4 H VAL 53 - QG2 ILE 56 far 0 65 0 - 7.9-9.9 H LEU 42 - QG2 ILE 56 far 0 81 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (4.31, 0.86, 17.79 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.9 3.2=100 HA SER 100 - QG2 ILE 101 far 0 47 0 - 5.3-6.1 HA ARG 89 - QG2 ILE 101 far 0 39 0 - 6.3-9.4 HA THR 18 - QG2 ILE 56 far 0 83 0 - 7.1-15.8 HA PRO 12 - QG2 ILE 101 far 0 40 0 - 9.0-23.7 HA PRO 12 - QG2 ILE 56 far 0 92 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (1.95, 0.86, 17.79 ppm; 2.84 A): 1 out of 12 assignments used, quality = 1.00: * HB ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 98 - QG2 ILE 101 far 2 48 5 - 3.7-7.4 HB3 MET 11 - QG2 ILE 101 far 0 47 0 - 6.0-23.0 HB2 LYS 61 - QG2 ILE 101 far 0 48 0 - 6.5-11.3 HB2 GLN 62 - QG2 ILE 56 far 0 60 0 - 6.5-8.6 HB2 GLN 62 - QG2 ILE 101 far 0 23 0 - 6.9-11.9 HB2 ARG 89 - QG2 ILE 101 far 0 32 0 - 7.9-11.9 HG2 PRO 12 - QG2 ILE 56 far 0 60 0 - 8.0-16.2 HB2 LYS 61 - QG2 ILE 56 far 0 100 0 - 9.0-11.1 HG2 PRO 12 - QG2 ILE 101 far 0 23 0 - 9.1-20.6 HB3 MET 11 - QG2 ILE 56 far 0 99 0 - 9.2-18.4 HB3 PRO 98 - QG2 ILE 56 far 0 100 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1460 from cnoeabs.peaks (0.86, 0.86, 17.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 38 38 - 100 Peak 1461 from cnoeabs.peaks (1.20, 0.86, 17.79 ppm; 3.21 A): 3 out of 8 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 69 78 95 93 1.8-4.1 ~10595=22, 9863/9901=21...(24) QG2 THR 107 - QG2 ILE 101 poor 19 36 75 72 2.9-4.9 9245=28, 2.1/10429=15...(12) QG2 THR 107 - QG2 ILE 56 far 0 85 0 - 6.3-7.5 HB3 LEU 108 - QG2 ILE 101 far 0 40 0 - 6.4-8.6 HB3 LEU 108 - QG2 ILE 56 far 0 92 0 - 8.6-12.1 QD1 LEU 26 - QG2 ILE 101 far 0 32 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1462 from cnoeabs.peaks (1.20, 0.86, 17.79 ppm; 3.21 A): 3 out of 8 assignments used, quality = 1.00: HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 * HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 71 81 95 93 1.8-4.1 ~10595=22, 9863/9901=22...(24) QG2 THR 107 - QG2 ILE 101 poor 18 34 75 71 2.9-4.9 9245=27, 2.1/10429=15...(12) QG2 THR 107 - QG2 ILE 56 far 0 83 0 - 6.3-7.5 HB3 LEU 108 - QG2 ILE 101 far 0 41 0 - 6.4-8.6 HB3 LEU 108 - QG2 ILE 56 far 0 93 0 - 8.6-12.1 QD1 LEU 26 - QG2 ILE 101 far 0 33 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (0.60, 0.86, 17.79 ppm; 2.88 A): 2 out of 7 assignments used, quality = 0.99: * QD1 ILE 56 + QG2 ILE 56 OK 99 100 100 99 1.8-3.1 1481=90, 1479/3.2=27...(20) QD1 LEU 66 + QG2 ILE 56 OK 24 81 35 86 2.7-5.5 2.1/9901=45, 9892=25...(16) QG2 ILE 58 - QG2 ILE 56 far 0 85 0 - 4.3-6.1 QG2 ILE 58 - QG2 ILE 101 far 0 36 0 - 5.4-8.2 QD1 LEU 66 - QG2 ILE 101 far 0 33 0 - 8.8-10.5 QD2 LEU 79 - QG2 ILE 56 far 0 78 0 - 9.8-12.7 QD1 ILE 56 - QG2 ILE 101 far 0 49 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (4.31, 1.20, 26.58 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.2-4.0 3.8=100 HA ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.4 3.8=100 HA THR 18 - HG12 ILE 56 far 0 83 0 - 8.3-17.5 HA THR 18 - HG13 ILE 56 far 0 83 0 - 8.6-17.3 Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (1.95, 1.20, 26.58 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 62 - HG12 ILE 56 far 0 60 0 - 9.4-12.8 HB3 PRO 52 - HG13 ILE 56 far 0 87 0 - 9.5-12.4 HG2 PRO 12 - HG12 ILE 56 far 0 60 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 1467 from cnoeabs.peaks (0.86, 1.20, 26.58 ppm; 4.13 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 99 0 - 6.5-9.2 QD1 LEU 64 - HG13 ILE 56 far 0 99 0 - 7.4-9.5 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 8.4-12.0 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 8.9-14.8 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 8.9-14.8 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 9.1-11.9 QD1 LEU 97 - HG13 ILE 56 far 0 92 0 - 9.9-15.2 QD2 LEU 97 - HG13 ILE 56 far 0 85 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 Peak 1469 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 Reference assignment not found: HG13 ILE 56 - HG12 ILE 56 Peak 1470 from cnoeabs.peaks (0.60, 1.20, 26.58 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG12 ILE 56 poor 16 81 20 - 3.7-7.3 QD1 LEU 66 - HG13 ILE 56 far 0 80 0 - 4.9-7.2 QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 7.4-8.9 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 1471 from cnoeabs.peaks (8.66, 1.20, 26.58 ppm; 5.08 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 56 + HG13 ILE 56 OK 100 100 100 100 1.9-3.7 4.8=100 H ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.4-4.5 4.8=100 H VAL 53 - HG12 ILE 56 far 0 65 0 - 7.5-11.3 H VAL 53 - HG13 ILE 56 far 0 65 0 - 7.5-10.3 H LEU 69 - HG12 ILE 56 far 0 68 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 1472 from cnoeabs.peaks (4.31, 1.20, 26.58 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.4 3.8=100 HA ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.2-4.0 3.8=100 HA THR 18 - HG12 ILE 56 far 0 83 0 - 8.3-17.5 HA THR 18 - HG13 ILE 56 far 0 83 0 - 8.6-17.3 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (1.95, 1.20, 26.58 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 62 - HG12 ILE 56 far 0 60 0 - 9.4-12.8 HB3 PRO 52 - HG13 ILE 56 far 0 87 0 - 9.5-12.4 HG2 PRO 12 - HG12 ILE 56 far 0 60 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (0.86, 1.20, 26.58 ppm; 4.10 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 99 0 - 6.5-9.2 QD1 LEU 64 - HG13 ILE 56 far 0 99 0 - 7.4-9.5 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 8.4-12.0 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 8.9-14.8 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 8.9-14.8 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 9.1-11.9 QD1 LEU 97 - HG13 ILE 56 far 0 92 0 - 9.9-15.2 QD2 LEU 97 - HG13 ILE 56 far 0 85 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1475 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 Reference assignment not found: HG12 ILE 56 - HG13 ILE 56 Peak 1476 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 Peak 1477 from cnoeabs.peaks (0.60, 1.20, 26.58 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG12 ILE 56 poor 16 80 20 - 3.7-7.3 QD1 LEU 66 - HG13 ILE 56 far 0 81 0 - 4.9-7.2 QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 7.4-8.9 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (8.66, 0.60, 11.24 ppm; 4.69 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.9-4.4 5.0=84, 4.0/1481=77...(7) H VAL 53 - QD1 ILE 56 far 0 65 0 - 6.1-8.9 H LEU 42 - QD1 ILE 56 far 0 81 0 - 8.1-9.6 H LEU 69 - QD1 ILE 56 far 0 68 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (4.31, 0.60, 11.24 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.9-3.9 4.2=93, 3.2/1481=76...(12) HA THR 18 - QD1 ILE 56 far 0 83 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 1480 from cnoeabs.peaks (1.95, 0.60, 11.24 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.2-3.2 3.2=100 HB2 GLN 62 - QD1 ILE 56 far 0 60 0 - 8.3-10.2 HB3 PRO 52 - QD1 ILE 56 far 0 87 0 - 8.4-11.0 HG2 PRO 12 - QD1 ILE 56 far 0 60 0 - 9.2-17.8 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (0.86, 0.60, 11.24 ppm; 2.99 A): 1 out of 7 assignments used, quality = 0.99: * QG2 ILE 56 + QD1 ILE 56 OK 99 100 100 99 1.8-3.1 3.1=90, 3.2/1479=30...(21) QD1 LEU 64 - QD1 ILE 56 far 0 99 0 - 5.6-7.0 HB3 LEU 42 - QD1 ILE 56 far 0 100 0 - 7.0-8.6 QD1 LEU 97 - QD1 ILE 56 far 0 92 0 - 7.0-12.0 QD2 LEU 97 - QD1 ILE 56 far 0 85 0 - 7.0-12.2 QD1 ILE 101 - QD1 ILE 56 far 0 83 0 - 9.4-13.1 QG2 ILE 101 - QD1 ILE 56 far 0 89 0 - 10.0-12.9 Violated in 1 structures by 0.01 A. Peak 1482 from cnoeabs.peaks (1.20, 0.60, 11.24 ppm; 3.55 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 78 78 100 99 1.8-3.9 2.1/10595=71...(32) QG2 THR 107 - QD1 ILE 56 far 0 85 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1483 from cnoeabs.peaks (1.20, 0.60, 11.24 ppm; 3.55 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 80 81 100 99 1.8-3.9 2.1/10595=71...(32) QG2 THR 107 - QD1 ILE 56 far 0 83 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1484 from cnoeabs.peaks (0.60, 0.60, 11.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 56 + QD1 ILE 56 OK 100 100 - 100 Peak 1485 from cnoeabs.peaks (4.31, 3.34, 49.96 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.4 3.8=100 HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.1-2.3 3.8=100 HA THR 18 - HD3 PRO 57 far 0 82 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 1486 from cnoeabs.peaks (3.34, 4.31, 56.11 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.4 3.8=100 HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (4.31, 3.34, 49.96 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.1-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.4 3.8=100 HA THR 18 - HD3 PRO 57 far 0 83 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 1488 from cnoeabs.peaks (3.34, 4.31, 56.11 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 1489 from cnoeabs.peaks (4.41, 3.34, 49.96 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HA ILE 58 + HD2 PRO 57 OK 61 76 100 81 5.6-6.6 1537/2.3=29, 8270/4.2=29...(7) HA ILE 58 + HD3 PRO 57 OK 58 75 100 77 5.6-6.8 1537/2.3=29, 8270/4.2=29...(6) HB THR 18 - HD2 PRO 57 far 0 68 0 - 8.6-20.5 HB THR 18 - HD3 PRO 57 far 0 67 0 - 9.1-21.2 Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 LYS 114 + HD3 PRO 57 OK 24 100 55 43 4.7-9.2 10200/9346=28, ~8266=7...(5) HB2 LYS 114 - HD2 PRO 57 far 5 100 5 - 6.4-8.6 HB3 LEU 26 - HD2 PRO 57 far 5 93 5 - 6.1-8.8 HB3 LEU 26 - HD3 PRO 57 far 0 92 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 1491 from cnoeabs.peaks (2.18, 3.34, 49.96 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLN 25 - HD2 PRO 57 poor 15 89 25 70 7.1-10.9 9830/8359=38...(4) HB2 GLN 25 - HD3 PRO 57 far 4 88 5 - 7.6-11.4 HG LEU 29 - HD2 PRO 57 far 0 68 0 - 9.2-11.6 HG LEU 29 - HD3 PRO 57 far 0 67 0 - 9.5-13.2 HB2 MET 113 - HD3 PRO 57 far 0 96 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1492 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 3 out of 8 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 23 97 35 69 5.2-7.3 1414/4.7=54, 8249/4.2=18...(5) HB3 ARG 55 - HD2 PRO 57 far 5 98 5 - 5.2-7.9 HB3 MET 59 - HD2 PRO 57 far 0 99 0 - 6.6-9.9 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 7.4-10.3 HG LEU 39 - HD2 PRO 57 far 0 97 0 - 9.5-11.0 HG LEU 39 - HD3 PRO 57 far 0 96 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1493 from cnoeabs.peaks (1.52, 3.34, 49.96 ppm; 5.34 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 ARG 55 - HD2 PRO 57 poor 17 68 25 - 5.2-8.7 HG3 ARG 55 - HD3 PRO 57 poor 15 62 25 - 4.9-8.9 HG2 ARG 55 - HD3 PRO 57 poor 10 67 40 38 4.3-8.3 10610/4.7=19...(4) HG3 ARG 55 - HD2 PRO 57 far 3 63 5 - 6.2-9.4 HD3 LYS 114 - HD3 PRO 57 far 0 67 0 - 6.7-10.8 HD3 LYS 114 - HD2 PRO 57 far 0 68 0 - 8.1-10.8 HB2 LEU 29 - HD2 PRO 57 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 Peak 1495 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 Reference assignment not found: HD3 PRO 57 - HD2 PRO 57 Peak 1497 from cnoeabs.peaks (4.41, 3.34, 49.96 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HA ILE 58 + HD2 PRO 57 OK 61 75 100 81 5.6-6.6 1537/2.3=29, 8270/4.2=29...(7) HA ILE 58 + HD3 PRO 57 OK 58 76 100 77 5.6-6.8 8362/8359=29...(6) HB THR 18 - HD2 PRO 57 far 0 67 0 - 8.6-20.5 HB THR 18 - HD3 PRO 57 far 0 68 0 - 9.1-21.2 Violated in 0 structures by 0.00 A. Peak 1498 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 LYS 114 + HD3 PRO 57 OK 24 100 55 43 4.7-9.2 10200/9346=28, ~8266=7...(5) HB2 LYS 114 - HD2 PRO 57 far 5 100 5 - 6.4-8.6 HB3 LEU 26 - HD2 PRO 57 far 5 92 5 - 6.1-8.8 HB3 LEU 26 - HD3 PRO 57 far 0 93 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 1499 from cnoeabs.peaks (2.18, 3.34, 49.96 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 GLN 25 - HD2 PRO 57 poor 16 88 25 71 7.1-10.9 9830/8359=40...(4) HB2 GLN 25 - HD3 PRO 57 far 4 89 5 - 7.6-11.4 HG LEU 29 - HD2 PRO 57 far 0 67 0 - 9.2-11.6 HG LEU 29 - HD3 PRO 57 far 0 68 0 - 9.5-13.2 HB2 MET 113 - HD3 PRO 57 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 3 out of 8 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 24 98 35 69 5.2-7.3 1414/4.7=54, 8249/4.2=18...(5) HB3 ARG 55 - HD2 PRO 57 far 5 97 5 - 5.2-7.9 HB3 MET 59 - HD2 PRO 57 far 0 99 0 - 6.6-9.9 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 7.4-10.3 HG LEU 39 - HD2 PRO 57 far 0 96 0 - 9.5-11.0 HG LEU 39 - HD3 PRO 57 far 0 97 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1501 from cnoeabs.peaks (1.52, 3.34, 49.96 ppm; 5.34 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 ARG 55 - HD2 PRO 57 poor 17 67 25 - 5.2-8.7 HG3 ARG 55 - HD3 PRO 57 poor 16 63 25 - 4.9-8.9 HG2 ARG 55 - HD3 PRO 57 poor 10 68 40 38 4.3-8.3 10610/4.7=19...(4) HG3 ARG 55 - HD2 PRO 57 far 3 62 5 - 6.2-9.4 HD3 LYS 114 - HD3 PRO 57 far 0 68 0 - 6.7-10.8 HD3 LYS 114 - HD2 PRO 57 far 0 67 0 - 8.1-10.8 HB2 LEU 29 - HD2 PRO 57 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1502 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 Reference assignment not found: HD2 PRO 57 - HD3 PRO 57 Peak 1503 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 Peak 1505 from cnoeabs.peaks (4.41, 4.41, 62.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 57 + HA PRO 57 OK 100 100 - 100 Peak 1506 from cnoeabs.peaks (1.65, 4.41, 62.67 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 114 - HA PRO 57 far 0 100 0 - 6.7-9.4 HB3 LEU 26 - HA PRO 57 far 0 93 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (2.18, 4.41, 62.67 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 25 - HA PRO 57 far 0 89 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1508 from cnoeabs.peaks (1.78, 4.41, 62.67 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 ARG 55 + HA PRO 57 OK 41 98 100 41 5.2-7.2 8249/10425=20...(3) HB3 MET 59 + HA PRO 57 OK 37 99 90 41 5.5-8.0 11011/11243=27...(4) Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (1.52, 4.41, 62.67 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 ARG 55 - HA PRO 57 poor 14 68 20 - 4.2-8.2 HG3 ARG 55 - HA PRO 57 poor 13 63 20 - 5.3-8.5 HD3 LYS 114 - HA PRO 57 far 0 68 0 - 7.4-10.9 HG13 ILE 101 - HA PRO 57 far 0 63 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (3.34, 4.41, 62.67 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1511 from cnoeabs.peaks (3.34, 4.41, 62.67 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (8.03, 4.41, 62.67 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + HA PRO 57 OK 100 100 100 100 2.2-2.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 1513 from cnoeabs.peaks (4.41, 1.65, 31.87 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 - HB2 PRO 57 poor 15 76 20 - 4.3-5.9 HA ASP 30 - HB VAL 71 far 0 51 0 - 8.1-12.3 HB THR 18 - HB2 PRO 57 far 0 68 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 1514 from cnoeabs.peaks (1.65, 1.65, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 57 + HB2 PRO 57 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 59 59 - 100 Peak 1515 from cnoeabs.peaks (2.18, 1.65, 31.87 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HB VAL 71 far 0 62 0 - 7.1-7.7 HG LEU 29 - HB VAL 71 far 0 41 0 - 8.2-11.9 HB2 MET 113 - HB2 PRO 57 far 0 97 0 - 8.7-12.0 HB2 GLN 25 - HB2 PRO 57 far 0 89 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (1.78, 1.65, 31.87 ppm; 3.57 A): 2 out of 10 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 72 + HB VAL 71 OK 43 43 100 100 4.0-4.4 9901/2.1=65, 3.4/6741=43...(33) HB3 MET 59 - HB2 PRO 57 poor 16 99 70 23 4.0-8.0 11011/10424=17...(3) HG LEU 72 - HB VAL 71 far 4 72 5 - 3.2-5.7 HG LEU 95 - HB VAL 71 far 0 43 0 - 5.5-8.6 HB3 ARG 55 - HB2 PRO 57 far 0 98 0 - 7.1-9.7 HB3 ARG 35 - HB VAL 71 far 0 59 0 - 8.5-11.1 HG LEU 39 - HB VAL 71 far 0 65 0 - 9.0-10.6 HD3 LYS 34 - HB VAL 71 far 0 67 0 - 9.0-13.6 HG LEU 95 - HB2 PRO 57 far 0 71 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (1.52, 1.65, 31.87 ppm; 4.38 A): 1 out of 9 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 ARG 55 - HB2 PRO 57 far 0 68 0 - 6.4-10.6 HB2 LEU 29 - HB VAL 71 far 0 70 0 - 6.8-12.4 HD3 LYS 114 - HB2 PRO 57 far 0 68 0 - 6.9-10.0 HG3 ARG 55 - HB2 PRO 57 far 0 63 0 - 6.9-10.8 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 8.0-10.5 HG13 ILE 101 - HB2 PRO 57 far 0 63 0 - 8.3-13.9 HG3 LYS 76 - HB VAL 71 far 0 67 0 - 8.4-10.0 HG2 LYS 34 - HB VAL 71 far 0 54 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 1518 from cnoeabs.peaks (3.34, 1.65, 31.87 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 54 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (3.34, 1.65, 31.87 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 59 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1520 from cnoeabs.peaks (8.03, 1.65, 31.87 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + HB2 PRO 57 OK 100 100 100 100 3.0-4.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 1521 from cnoeabs.peaks (4.41, 2.18, 31.87 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 - HB3 PRO 57 far 8 76 10 - 4.3-6.0 HA ASP 40 - HB2 MET 46 far 0 78 0 - 8.6-10.7 HB THR 18 - HB3 PRO 57 far 0 68 0 - 9.7-22.0 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (1.65, 2.18, 31.87 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 114 - HB3 PRO 57 far 0 100 0 - 5.2-7.4 HD3 LYS 48 - HB2 MET 46 far 0 62 0 - 7.0-10.0 HD2 LYS 48 - HB2 MET 46 far 0 76 0 - 7.2-9.8 HB2 LYS 114 - HB2 MET 46 far 0 89 0 - 7.3-10.0 HB2 LEU 95 - HB3 PRO 57 far 0 90 0 - 9.0-14.4 HB3 LEU 26 - HB3 PRO 57 far 0 93 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1523 from cnoeabs.peaks (2.18, 2.18, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 HB2 MET 46 + HB2 MET 46 OK 83 83 - 100 Peak 1524 from cnoeabs.peaks (1.78, 2.18, 31.87 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 59 - HB3 PRO 57 far 0 99 0 - 5.6-7.5 HB3 ARG 55 - HB3 PRO 57 far 0 98 0 - 6.4-8.7 HG LEU 95 - HB3 PRO 57 far 0 71 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 1525 from cnoeabs.peaks (1.52, 2.18, 31.87 ppm; 4.57 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 ARG 55 - HB3 PRO 57 far 3 68 5 - 5.3-10.4 HD3 LYS 114 - HB3 PRO 57 far 0 68 0 - 6.3-9.5 HG3 ARG 55 - HB3 PRO 57 far 0 63 0 - 6.4-10.8 HD3 LYS 114 - HB2 MET 46 far 0 55 0 - 8.5-12.4 HG13 ILE 101 - HB3 PRO 57 far 0 63 0 - 8.9-14.4 HB2 GLU 122 - HB2 MET 46 far 0 85 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1526 from cnoeabs.peaks (3.34, 2.18, 31.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (3.34, 2.18, 31.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1529 from cnoeabs.peaks (4.41, 1.78, 27.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG2 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 - HG2 PRO 57 poor 19 76 40 62 4.9-6.7 11243/8267=18...(7) Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (1.65, 1.78, 27.60 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 114 - HG2 PRO 57 far 0 100 0 - 5.1-8.7 HB3 LEU 26 - HG2 PRO 57 far 0 93 0 - 7.6-11.1 HB2 LEU 95 - HG2 PRO 57 far 0 90 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (2.18, 1.78, 27.60 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 25 - HG2 PRO 57 far 0 89 0 - 7.4-11.6 HB2 MET 113 - HG2 PRO 57 far 0 97 0 - 8.9-11.9 HG LEU 29 - HG2 PRO 57 far 0 68 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 1532 from cnoeabs.peaks (1.78, 1.78, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 57 + HG2 PRO 57 OK 100 100 - 100 Peak 1533 from cnoeabs.peaks (1.52, 1.78, 27.60 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 114 - HG2 PRO 57 far 0 68 0 - 6.6-10.8 HG2 ARG 55 - HG2 PRO 57 far 0 68 0 - 6.6-10.5 HG3 ARG 55 - HG2 PRO 57 far 0 63 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (3.34, 1.78, 27.60 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (3.34, 1.78, 27.60 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (4.41, 1.52, 27.60 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 + HG3 PRO 57 OK 40 76 90 58 4.9-6.8 11243/11012=23...(6) HB THR 18 - HG3 PRO 57 far 0 68 0 - 9.7-21.4 Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (1.65, 1.52, 27.60 ppm; 3.47 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 114 - HG3 PRO 57 far 0 100 0 - 5.0-9.0 HG2 ARG 89 - HD2 LYS 76 far 0 65 0 - 7.8-10.6 HB VAL 71 - HD2 LYS 76 far 0 65 0 - 8.0-10.5 HB3 LEU 26 - HG3 PRO 57 far 0 93 0 - 8.2-11.2 HB2 LEU 95 - HG3 PRO 57 far 0 90 0 - 8.5-13.1 HD3 LYS 93 - HD2 LYS 76 far 0 79 0 - 9.1-13.5 HB2 MET 68 - HD2 LYS 76 far 0 71 0 - 9.3-12.0 HD2 LYS 93 - HD2 LYS 76 far 0 42 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 1539 from cnoeabs.peaks (2.18, 1.52, 27.60 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 75 + HD2 LYS 76 OK 68 68 100 100 1.9-4.4 8646/2296=47, 8635=43...(23) HB2 GLN 25 - HG3 PRO 57 far 0 89 0 - 7.8-12.2 HB3 LYS 86 - HD2 LYS 76 far 0 78 0 - 8.9-13.1 HB2 MET 113 - HG3 PRO 57 far 0 97 0 - 9.3-11.6 HG LEU 29 - HG3 PRO 57 far 0 68 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1540 from cnoeabs.peaks (1.78, 1.52, 27.60 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: * HG2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HG3 PRO 57 far 0 99 0 - 4.6-7.8 HB3 LEU 72 - HD2 LYS 76 far 0 48 0 - 4.7-7.7 HG LEU 72 - HD2 LYS 76 far 0 79 0 - 5.3-8.5 HB3 ARG 55 - HG3 PRO 57 far 0 98 0 - 7.2-9.6 HG LEU 95 - HD2 LYS 76 far 0 48 0 - 9.7-12.1 HG LEU 95 - HG3 PRO 57 far 0 71 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (1.52, 1.52, 27.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 57 + HG3 PRO 57 OK 100 100 - 100 HD2 LYS 76 + HD2 LYS 76 OK 70 70 - 100 Peak 1542 from cnoeabs.peaks (3.34, 1.52, 27.60 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (3.34, 1.52, 27.60 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (4.43, 4.43, 58.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 58 + HA ILE 58 OK 100 100 - 100 Peak 1547 from cnoeabs.peaks (1.70, 4.43, 58.05 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + HA ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 26 - HA ILE 58 far 0 96 0 - 7.6-9.6 HG LEU 97 - HA ILE 58 far 0 89 0 - 7.7-11.8 HG LEU 66 - HA ILE 58 far 0 76 0 - 7.8-11.6 HB3 LEU 95 - HA ILE 58 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1548 from cnoeabs.peaks (0.58, 4.43, 58.05 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HA ILE 58 OK 100 100 100 100 2.3-2.6 3.2=100 QD1 ILE 58 + HA ILE 58 OK 83 83 100 100 2.0-2.8 4.1=79, 3.1/1562=68...(12) QD1 ILE 56 - HA ILE 58 far 0 85 0 - 5.8-7.1 QD1 LEU 66 - HA ILE 58 far 0 100 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 1549 from cnoeabs.peaks (1.28, 4.43, 58.05 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.8 4.1=100 HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 2.4-3.8 4.1=100 HB3 LEU 97 - HA ILE 58 far 3 63 5 - 7.7-12.0 HG2 LYS 61 - HA ILE 58 far 0 83 0 - 7.7-9.3 HG3 LYS 61 - HA ILE 58 far 0 68 0 - 7.9-9.5 QB ALA 104 - HA ILE 58 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1550 from cnoeabs.peaks (1.29, 4.43, 58.05 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 2.4-3.8 4.1=100 HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.8 4.1=100 HG2 LYS 61 - HA ILE 58 far 0 71 0 - 7.7-9.3 QB ALA 104 - HA ILE 58 far 0 98 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (0.56, 4.43, 58.05 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + HA ILE 58 OK 100 100 100 100 2.0-2.8 1586=100, 3.1/1562=64...(12) QG2 ILE 58 + HA ILE 58 OK 83 83 100 100 2.3-2.6 3.2=100 QD1 LEU 66 - HA ILE 58 far 0 87 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (8.97, 4.43, 58.05 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HA ILE 58 OK 100 100 100 100 2.2-2.2 6536=99, 1568/1562=53...(14) Violated in 0 structures by 0.00 A. Peak 1553 from cnoeabs.peaks (8.03, 1.70, 39.04 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + HB ILE 58 OK 100 100 100 100 2.2-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 1554 from cnoeabs.peaks (4.43, 1.70, 39.04 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 58 + HB ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 57 + HB ILE 58 OK 54 76 100 71 4.4-4.7 1554=27, 10594/3.2=18...(9) Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (1.70, 1.70, 39.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 58 + HB ILE 58 OK 100 100 - 100 Peak 1556 from cnoeabs.peaks (0.58, 1.70, 39.04 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HB ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HB ILE 58 OK 79 83 100 95 2.5-3.2 3.2=82, 1586/3.0=32...(9) QD1 ILE 56 - HB ILE 58 far 0 85 0 - 7.1-8.8 QD1 LEU 66 - HB ILE 58 far 0 100 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 1557 from cnoeabs.peaks (1.28, 1.70, 39.04 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.2-2.6 2.9=100 HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 83 0 - 6.6-8.3 HG3 LYS 61 - HB ILE 58 far 0 68 0 - 6.7-9.0 QG2 THR 102 - HB ILE 58 far 0 89 0 - 9.5-15.1 HB3 LEU 97 - HB ILE 58 far 0 63 0 - 9.6-13.8 QB ALA 104 - HB ILE 58 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (1.29, 1.70, 39.04 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-3.0 2.9=100 HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.2-2.6 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 71 0 - 6.6-8.3 QG2 THR 102 - HB ILE 58 far 0 78 0 - 9.5-15.1 QB ALA 104 - HB ILE 58 far 0 98 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (0.56, 1.70, 39.04 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + HB ILE 58 OK 100 100 100 100 2.5-3.2 3.2=100 QG2 ILE 58 + HB ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB ILE 58 far 0 87 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (8.97, 1.70, 39.04 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HB ILE 58 OK 100 100 100 100 3.9-4.6 4.4=100 Violated in 1 structures by 0.00 A. Peak 1561 from cnoeabs.peaks (8.03, 0.58, 16.80 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.6-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1562 from cnoeabs.peaks (4.43, 0.58, 16.80 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.6 3.2=97, 1586/3.1=47...(12) HA PRO 57 - QG2 ILE 58 far 0 76 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 1563 from cnoeabs.peaks (1.70, 0.58, 16.80 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 97 - QG2 ILE 58 far 0 89 0 - 7.5-10.2 HB3 LEU 95 - QG2 ILE 58 far 0 100 0 - 8.4-11.9 HG LEU 26 - QG2 ILE 58 far 0 96 0 - 8.4-10.3 HG LEU 66 - QG2 ILE 58 far 0 76 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (0.58, 0.58, 16.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 58 + QG2 ILE 58 OK 100 100 - 100 Peak 1565 from cnoeabs.peaks (1.28, 0.58, 16.80 ppm; 3.28 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.4-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-3.2 3.2=100 HG2 LYS 61 - QG2 ILE 58 far 8 83 10 - 4.1-5.5 HG3 LYS 61 - QG2 ILE 58 far 0 68 0 - 4.4-5.6 HB3 LEU 97 - QG2 ILE 58 far 0 63 0 - 6.9-10.4 QB ALA 104 - QG2 ILE 58 far 0 100 0 - 7.9-9.4 QG2 THR 102 - QG2 ILE 58 far 0 89 0 - 8.0-12.7 QG2 THR 99 - QG2 ILE 58 far 0 68 0 - 8.7-12.6 HG3 LYS 24 - QG2 ILE 58 far 0 85 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (1.29, 0.58, 16.80 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-3.2 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.4-3.2 3.2=100 HG2 LYS 61 - QG2 ILE 58 poor 14 71 20 - 4.1-5.5 QB ALA 104 - QG2 ILE 58 far 0 98 0 - 7.9-9.4 QG2 THR 102 - QG2 ILE 58 far 0 78 0 - 8.0-12.7 HG3 LYS 24 - QG2 ILE 58 far 0 93 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (0.56, 0.58, 16.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 ILE 58 + QG2 ILE 58 OK 83 83 - 100 Reference assignment not found: QD1 ILE 58 - QG2 ILE 58 Peak 1568 from cnoeabs.peaks (8.97, 0.58, 16.80 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.98: * H MET 59 + QG2 ILE 58 OK 98 100 100 98 1.9-3.2 1552/1562=47, 4.3=47...(14) Violated in 0 structures by 0.00 A. Peak 1569 from cnoeabs.peaks (8.03, 1.28, 26.45 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.1-4.0 4.5=100 H ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.6-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (4.43, 1.28, 26.45 ppm; 5.10 A): 4 out of 5 assignments used, quality = 1.00: * HA ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.8-3.8 4.1=100 HA ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.4-3.8 4.1=100 HA PRO 57 + HG12 ILE 58 OK 58 76 95 80 3.7-6.1 10594/2.1=35...(7) HA PRO 57 + HG13 ILE 58 OK 49 73 85 79 3.9-6.2 10594/2.1=35...(6) HA ASN 84 - HG LEU 87 far 0 54 0 - 7.0-10.4 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (1.70, 1.28, 26.45 ppm; 3.86 A): 3 out of 12 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.2-2.6 2.9=100 HB ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.4-3.0 2.9=100 HB2 LYS 85 + HG LEU 87 OK 41 54 75 100 1.8-7.0 6996/7003=46...(34) HB3 GLU 81 - HG LEU 87 poor 9 30 30 - 4.3-8.6 HD2 LYS 86 - HG LEU 87 far 0 54 0 - 5.7-9.5 HG3 ARG 89 - HG LEU 87 far 0 33 0 - 6.2-10.1 HG LEU 26 - HG13 ILE 58 far 0 93 0 - 7.6-12.1 HG LEU 26 - HG12 ILE 58 far 0 96 0 - 7.9-10.9 HD2 LYS 93 - HG LEU 87 far 0 35 0 - 8.7-14.6 HG LEU 66 - HG12 ILE 58 far 0 76 0 - 8.9-12.6 HG LEU 66 - HG13 ILE 58 far 0 73 0 - 9.0-14.1 HB3 ARG 109 - HG LEU 87 far 0 37 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1572 from cnoeabs.peaks (0.58, 1.28, 26.45 ppm; 3.76 A): 4 out of 10 assignments used, quality = 1.00: * QG2 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.3-3.2 3.2=100 QD1 ILE 58 + HG12 ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 80 80 100 100 2.1-2.1 2.1=100 QD1 ILE 56 - HG12 ILE 58 far 0 85 0 - 5.3-7.2 QD1 ILE 56 - HG13 ILE 58 far 0 82 0 - 5.5-8.4 QD1 LEU 66 - HG12 ILE 58 far 0 100 0 - 7.5-9.9 QD1 LEU 66 - HG13 ILE 58 far 0 99 0 - 8.0-10.7 QG1 VAL 71 - HG LEU 87 far 0 54 0 - 9.1-11.7 QD1 LEU 132 - HG LEU 87 far 0 51 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1573 from cnoeabs.peaks (1.28, 1.28, 26.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 98 98 - 100 HG LEU 87 + HG LEU 87 OK 44 44 - 100 Peak 1574 from cnoeabs.peaks (1.29, 1.28, 26.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 99 99 - 100 HG LEU 87 + HG LEU 87 OK 49 49 - 100 Reference assignment not found: HG13 ILE 58 - HG12 ILE 58 Peak 1575 from cnoeabs.peaks (0.56, 1.28, 26.45 ppm; 3.67 A): 4 out of 8 assignments used, quality = 1.00: * QD1 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG12 ILE 58 OK 83 83 100 100 2.4-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 80 80 100 100 2.3-3.2 3.2=100 QD1 LEU 66 - HG12 ILE 58 far 0 87 0 - 7.5-9.9 QD1 LEU 66 - HG13 ILE 58 far 0 84 0 - 8.0-10.7 QG1 VAL 71 - HG LEU 87 far 0 33 0 - 9.1-11.7 QD1 LEU 132 - HG LEU 87 far 0 26 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1577 from cnoeabs.peaks (8.03, 1.29, 26.45 ppm; 5.87 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.6-4.2 4.5=100 H ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.1-4.0 4.5=100 H GLN 133 - HG LEU 79 far 0 61 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 1578 from cnoeabs.peaks (4.43, 1.29, 26.45 ppm; 5.32 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-3.8 4.1=100 HA ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.8-3.8 4.1=100 HA PRO 57 + HG13 ILE 58 OK 62 76 100 82 3.9-6.2 10594/2.1=37...(6) HA PRO 57 + HG12 ILE 58 OK 60 73 100 83 3.7-6.1 10594/2.1=37...(7) HA ASN 84 - HG LEU 87 far 0 69 0 - 7.0-10.4 HA ASN 84 - HG LEU 79 far 0 65 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (1.70, 1.29, 26.45 ppm; 3.94 A): 3 out of 15 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-3.0 2.9=100 HB ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.2-2.6 2.9=100 HB2 LYS 85 + HG LEU 87 OK 52 69 75 100 1.8-7.0 6996/7003=54...(36) HB3 GLU 81 - HG LEU 87 poor 16 40 40 - 4.3-8.6 HB3 ARG 109 - HG LEU 79 far 0 45 0 - 5.5-9.5 HD2 LYS 86 - HG LEU 87 far 0 69 0 - 5.7-9.5 HG3 ARG 89 - HG LEU 87 far 0 43 0 - 6.2-10.1 HB3 GLU 81 - HG LEU 79 far 0 37 0 - 6.9-8.4 HG LEU 26 - HG13 ILE 58 far 0 96 0 - 7.6-12.1 HG LEU 26 - HG12 ILE 58 far 0 93 0 - 7.9-10.9 HD2 LYS 93 - HG LEU 87 far 0 45 0 - 8.7-14.6 HG LEU 66 - HG12 ILE 58 far 0 73 0 - 8.9-12.6 HG LEU 66 - HG13 ILE 58 far 0 76 0 - 9.0-14.1 HD2 LYS 86 - HG LEU 79 far 0 65 0 - 9.6-13.3 HB3 ARG 109 - HG LEU 87 far 0 49 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1580 from cnoeabs.peaks (0.58, 1.29, 26.45 ppm; 3.82 A): 5 out of 12 assignments used, quality = 1.00: * QG2 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.4-3.2 3.2=100 QD1 ILE 58 + HG13 ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 80 80 100 100 2.1-2.1 2.1=100 QD1 LEU 132 + HG LEU 79 OK 61 61 100 100 1.9-4.1 2.1/10979=60, ~8738=47...(24) QD1 ILE 56 - HG12 ILE 58 far 0 82 0 - 5.3-7.2 QD1 ILE 56 - HG13 ILE 58 far 0 85 0 - 5.5-8.4 QD1 LEU 66 - HG12 ILE 58 far 0 99 0 - 7.5-9.9 QD1 LEU 66 - HG13 ILE 58 far 0 100 0 - 8.0-10.7 QG1 VAL 71 - HG LEU 87 far 0 68 0 - 9.1-11.7 QD1 LEU 66 - HG LEU 79 far 0 65 0 - 9.4-11.3 QD1 LEU 132 - HG LEU 87 far 0 65 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1581 from cnoeabs.peaks (1.28, 1.29, 26.45 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 99 99 - 100 HG LEU 87 + HG LEU 87 OK 57 57 - 100 HG LEU 79 + HG LEU 79 OK 42 42 - 100 Reference assignment not found: HG12 ILE 58 - HG13 ILE 58 Peak 1582 from cnoeabs.peaks (1.29, 1.29, 26.45 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 98 98 - 100 HG LEU 87 + HG LEU 87 OK 63 63 - 100 HG LEU 79 + HG LEU 79 OK 50 50 - 100 Peak 1583 from cnoeabs.peaks (0.56, 1.29, 26.45 ppm; 3.83 A): 5 out of 10 assignments used, quality = 1.00: * QD1 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG13 ILE 58 OK 83 83 100 100 2.3-3.2 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 80 80 100 100 2.4-3.2 3.2=100 QD1 LEU 132 + HG LEU 79 OK 32 32 100 99 1.9-4.1 2.1/10979=60, ~8738=47...(21) QD1 LEU 66 - HG12 ILE 58 far 0 84 0 - 7.5-9.9 QD1 LEU 66 - HG13 ILE 58 far 0 87 0 - 8.0-10.7 QG1 VAL 71 - HG LEU 87 far 0 43 0 - 9.1-11.7 QD1 LEU 66 - HG LEU 79 far 0 50 0 - 9.4-11.3 QD1 LEU 132 - HG LEU 87 far 0 34 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1585 from cnoeabs.peaks (8.03, 0.56, 11.03 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.5-4.5 3.0/1586=90, 4.9=89...(8) Violated in 0 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (4.43, 0.56, 11.03 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: * HA ILE 58 + QD1 ILE 58 OK 99 100 100 99 2.0-2.8 1562/3.1=52, 4.1=50...(12) HA PRO 57 - QD1 ILE 58 far 4 76 5 - 3.7-5.4 Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (1.70, 0.56, 11.03 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.5-3.2 3.2=100 HG LEU 26 - QD1 ILE 58 far 0 96 0 - 5.7-8.3 HG LEU 66 - QD1 ILE 58 far 0 76 0 - 6.7-10.2 HG LEU 97 - QD1 ILE 58 far 0 89 0 - 8.0-11.8 HB3 LEU 95 - QD1 ILE 58 far 0 100 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 1588 from cnoeabs.peaks (0.58, 0.56, 11.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QD1 ILE 58 + QD1 ILE 58 OK 83 83 - 100 Reference assignment not found: QG2 ILE 58 - QD1 ILE 58 Peak 1589 from cnoeabs.peaks (1.28, 0.56, 11.03 ppm; 3.16 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 61 - QD1 ILE 58 far 0 83 0 - 6.0-8.7 HG3 LYS 61 - QD1 ILE 58 far 0 68 0 - 6.7-9.3 HG3 LYS 24 - QD1 ILE 58 far 0 85 0 - 7.3-11.1 HB3 LEU 97 - QD1 ILE 58 far 0 63 0 - 7.9-11.6 QB ALA 104 - QD1 ILE 58 far 0 100 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (1.29, 0.56, 11.03 ppm; 3.29 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.0-8.7 HG3 LYS 24 - QD1 ILE 58 far 0 93 0 - 7.3-11.1 QB ALA 104 - QD1 ILE 58 far 0 98 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (0.56, 0.56, 11.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 58 + QD1 ILE 58 OK 100 100 - 100 Peak 1592 from cnoeabs.peaks (8.97, 0.56, 11.03 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + QD1 ILE 58 OK 100 100 100 100 3.4-4.3 1568/3.1=72...(19) Violated in 1 structures by 0.01 A. Peak 1593 from cnoeabs.peaks (8.97, 4.56, 54.90 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HA MET 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1594 from cnoeabs.peaks (4.56, 4.56, 54.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 HA GLU 28 + HA GLU 28 OK 46 46 - 100 Peak 1595 from cnoeabs.peaks (1.92, 4.56, 54.90 ppm; 3.82 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 101 - HA MET 59 far 0 87 0 - 5.4-9.1 HB2 GLN 62 - HA MET 59 far 0 99 0 - 6.0-7.6 HB2 LYS 24 - HA GLU 28 far 0 39 0 - 6.0-8.4 HB3 GLN 111 - HA MET 59 far 0 81 0 - 6.6-8.9 QE MET 68 - HA GLU 28 far 0 47 0 - 8.9-11.7 HG2 PRO 12 - HA MET 59 far 0 99 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 1596 from cnoeabs.peaks (1.78, 4.56, 54.90 ppm; 4.43 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 - HA GLU 28 far 2 49 5 - 5.3-7.1 HB3 LYS 24 - HA GLU 28 far 0 37 0 - 5.8-8.5 HG2 PRO 57 - HA MET 59 far 0 99 0 - 5.9-8.5 HB2 PRO 12 - HA MET 59 far 0 87 0 - 8.2-23.6 HG LEU 39 - HA GLU 28 far 0 52 0 - 8.3-10.3 HG LEU 95 - HA MET 59 far 0 85 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1597 from cnoeabs.peaks (2.38, 4.56, 54.90 ppm; 5.81 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.7-3.9 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.8 3.7=100 HG2 GLN 25 - HA GLU 28 far 8 52 15 - 6.3-9.4 HG3 GLN 25 - HA GLU 28 far 2 40 5 - 6.6-8.7 HG2 GLN 25 - HA MET 59 far 0 100 0 - 9.2-12.1 HG3 GLN 25 - HA MET 59 far 0 87 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (2.39, 4.56, 54.90 ppm; 5.85 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.8 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.7-3.9 3.7=100 HG2 GLN 25 - HA GLU 28 poor 11 53 20 - 6.3-9.4 HG3 GLN 25 - HA GLU 28 far 4 45 10 - 6.6-8.7 HG2 GLN 25 - HA MET 59 far 0 100 0 - 9.2-12.1 HG3 GLN 25 - HA MET 59 far 0 93 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (1.99, 4.56, 54.90 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.98: * QE MET 59 + HA MET 59 OK 98 100 100 98 3.7-4.5 4.6=71, 1607/3.0=61...(14) HB2 GLN 111 - HA MET 59 far 0 99 0 - 6.6-9.1 HB VAL 63 - HA MET 59 far 0 100 0 - 7.5-8.3 QE MET 11 - HA MET 59 far 0 95 0 - 7.7-17.3 HB2 LYS 34 - HA GLU 28 far 0 29 0 - 9.8-12.0 Violated in 13 structures by 0.08 A. Peak 1600 from cnoeabs.peaks (9.31, 4.56, 54.90 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + HA MET 59 OK 100 100 100 100 2.1-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (4.56, 1.92, 35.50 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 97 + HB2 MET 59 OK 51 99 60 87 2.8-7.6 3.7/10109=40...(11) HA PRO 98 - HB2 MET 59 far 0 95 0 - 5.8-11.4 Violated in 0 structures by 0.00 A. Peak 1603 from cnoeabs.peaks (1.92, 1.92, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 Peak 1604 from cnoeabs.peaks (1.78, 1.92, 35.50 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 57 - HB2 MET 59 far 0 99 0 - 4.5-7.9 HG LEU 95 - HB2 MET 59 far 0 85 0 - 6.3-10.3 HB2 PRO 12 - HB2 MET 59 far 0 87 0 - 7.8-24.1 Violated in 0 structures by 0.00 A. Peak 1605 from cnoeabs.peaks (2.38, 1.92, 35.50 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 25 - HB2 MET 59 far 0 87 0 - 6.9-12.4 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 7.0-12.1 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1606 from cnoeabs.peaks (2.39, 1.92, 35.50 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 25 - HB2 MET 59 far 0 93 0 - 6.9-12.4 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 7.0-12.1 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (1.99, 1.92, 35.50 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-4.3 4.2=92, 1636/1.8=60...(16) HB2 GLN 111 - HB2 MET 59 far 0 99 0 - 5.2-8.6 HB VAL 63 - HB2 MET 59 far 0 100 0 - 6.5-9.1 QE MET 11 - HB2 MET 59 far 0 95 0 - 9.3-17.4 Violated in 4 structures by 0.02 A. Peak 1610 from cnoeabs.peaks (4.56, 1.78, 35.50 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 97 + HB3 MET 59 OK 23 99 25 94 4.3-7.7 3193/11016=75...(9) HA PRO 98 - HB3 MET 59 far 0 95 0 - 6.1-11.5 Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (1.92, 1.78, 35.50 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 111 - HB3 MET 59 far 0 81 0 - 4.9-7.8 HB ILE 101 - HB3 MET 59 far 0 87 0 - 5.5-9.2 HB2 GLN 62 - HB3 MET 59 far 0 99 0 - 5.9-8.1 HB3 LEU 69 - HB3 MET 59 far 0 93 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 1612 from cnoeabs.peaks (1.78, 1.78, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (2.38, 1.78, 35.50 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 7.7-11.9 HG3 GLN 25 - HB3 MET 59 far 0 87 0 - 8.1-12.4 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (2.39, 1.78, 35.50 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 7.7-11.9 HG3 GLN 25 - HB3 MET 59 far 0 93 0 - 8.1-12.4 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (1.99, 1.78, 35.50 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 1.9-4.3 4.2=100 HB2 GLN 111 - HB3 MET 59 far 5 99 5 - 4.9-8.0 HB VAL 63 - HB3 MET 59 far 0 100 0 - 6.4-9.1 QE MET 11 - HB3 MET 59 far 0 95 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (4.56, 2.38, 32.38 ppm; 4.75 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.7-3.9 3.7=100 HA MET 59 + HG3 MET 59 OK 99 99 100 100 2.1-3.8 3.7=100 HA LEU 97 + HG3 MET 59 OK 76 97 85 92 3.5-7.0 3.7/9128=32...(14) HA LEU 97 + HG2 MET 59 OK 74 99 80 93 2.4-7.5 3.7/9128=34...(14) HA PRO 98 - HG2 MET 59 far 5 95 5 - 5.6-11.3 HA PRO 98 - HG3 MET 59 far 5 93 5 - 5.5-9.6 Violated in 0 structures by 0.00 A. Peak 1619 from cnoeabs.peaks (1.92, 2.38, 32.38 ppm; 4.49 A): 4 out of 14 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HG3 MET 59 OK 99 99 100 100 2.3-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 46 85 55 99 3.4-8.0 3.2/9181=47, 2.1/9186=36...(31) HB ILE 101 + HG2 MET 59 OK 39 87 45 99 3.5-9.4 2.1/9186=37, ~9181=31...(33) HB2 GLN 62 - HG3 MET 59 far 5 98 5 - 4.3-8.8 HB3 GLN 111 - HG2 MET 59 far 4 81 5 - 4.7-9.1 HB2 GLN 62 - HG2 MET 59 far 0 99 0 - 5.6-9.1 HB3 GLN 111 - HG3 MET 59 far 0 79 0 - 5.7-9.0 HB3 LEU 69 - HG2 MET 59 far 0 93 0 - 8.7-11.6 HB3 LEU 69 - HG3 MET 59 far 0 92 0 - 8.7-12.9 HG2 PRO 12 - HG3 MET 59 far 0 98 0 - 8.8-22.8 QE MET 68 - HG2 MET 59 far 0 96 0 - 9.3-12.3 QE MET 68 - HG3 MET 59 far 0 94 0 - 9.7-13.3 HG3 PRO 12 - HG3 MET 59 far 0 99 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 1620 from cnoeabs.peaks (1.78, 2.38, 32.38 ppm; 4.64 A): 2 out of 8 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 59 + HG3 MET 59 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 99 0 - 5.8-9.3 HG LEU 95 - HG2 MET 59 far 0 85 0 - 6.1-9.1 HG LEU 95 - HG3 MET 59 far 0 83 0 - 6.3-10.6 HG2 PRO 57 - HG3 MET 59 far 0 98 0 - 6.7-9.5 HB2 PRO 12 - HG3 MET 59 far 0 85 0 - 7.5-25.3 HB2 PRO 12 - HG2 MET 59 far 0 87 0 - 9.1-26.1 Violated in 0 structures by 0.00 A. Peak 1621 from cnoeabs.peaks (2.38, 2.38, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 99 99 - 100 Peak 1622 from cnoeabs.peaks (2.39, 2.38, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 99 99 - 100 Reference assignment not found: HG3 MET 59 - HG2 MET 59 Peak 1623 from cnoeabs.peaks (1.99, 2.38, 32.38 ppm; 4.45 A): 2 out of 8 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 QE MET 59 + HG3 MET 59 OK 99 99 100 100 2.1-3.4 3.4=100 HB2 GLN 111 - HG2 MET 59 far 5 99 5 - 5.3-9.7 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.2-10.2 HB2 GLN 111 - HG3 MET 59 far 0 97 0 - 6.4-9.6 HB VAL 63 - HG3 MET 59 far 0 99 0 - 7.2-10.1 QE MET 11 - HG3 MET 59 far 0 93 0 - 8.2-18.5 QE MET 11 - HG2 MET 59 far 0 95 0 - 9.2-19.1 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (4.56, 2.39, 32.38 ppm; 4.70 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.8 3.7=100 HA MET 59 + HG2 MET 59 OK 99 99 100 100 2.7-3.9 3.7=100 HA LEU 97 + HG3 MET 59 OK 76 99 85 91 3.5-7.0 3.7/9128=32, 1634/3.4=26...(14) HA LEU 97 + HG2 MET 59 OK 72 97 80 93 2.4-7.5 3.7/9128=33...(14) HA PRO 98 - HG3 MET 59 far 5 95 5 - 5.5-9.6 HA PRO 98 - HG2 MET 59 far 0 93 0 - 5.6-11.3 Violated in 0 structures by 0.00 A. Peak 1627 from cnoeabs.peaks (1.92, 2.39, 32.38 ppm; 4.43 A): 4 out of 14 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG2 MET 59 OK 99 99 100 100 2.2-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 47 87 55 99 3.4-8.0 3.2/9181=45, 2.1/9186=33...(31) HB ILE 101 + HG2 MET 59 OK 34 85 40 99 3.5-9.4 2.1/9186=34, ~9181=30...(33) HB2 GLN 62 - HG3 MET 59 far 5 99 5 - 4.3-8.8 HB3 GLN 111 - HG2 MET 59 far 4 79 5 - 4.7-9.1 HB2 GLN 62 - HG2 MET 59 far 0 98 0 - 5.6-9.1 HB3 GLN 111 - HG3 MET 59 far 0 81 0 - 5.7-9.0 HB3 LEU 69 - HG2 MET 59 far 0 92 0 - 8.7-11.6 HB3 LEU 69 - HG3 MET 59 far 0 93 0 - 8.7-12.9 HG2 PRO 12 - HG3 MET 59 far 0 99 0 - 8.8-22.8 QE MET 68 - HG2 MET 59 far 0 94 0 - 9.3-12.3 QE MET 68 - HG3 MET 59 far 0 96 0 - 9.7-13.3 HG3 PRO 12 - HG3 MET 59 far 0 100 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (1.78, 2.39, 32.38 ppm; 4.62 A): 2 out of 8 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 MET 59 + HG2 MET 59 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 98 0 - 5.8-9.3 HG LEU 95 - HG2 MET 59 far 0 83 0 - 6.1-9.1 HG LEU 95 - HG3 MET 59 far 0 85 0 - 6.3-10.6 HG2 PRO 57 - HG3 MET 59 far 0 99 0 - 6.7-9.5 HB2 PRO 12 - HG3 MET 59 far 0 87 0 - 7.5-25.3 HB2 PRO 12 - HG2 MET 59 far 0 85 0 - 9.1-26.1 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (2.38, 2.39, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 Reference assignment not found: HG2 MET 59 - HG3 MET 59 Peak 1630 from cnoeabs.peaks (2.39, 2.39, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 Peak 1631 from cnoeabs.peaks (1.99, 2.39, 32.38 ppm; 4.39 A): 2 out of 8 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.4 3.4=100 QE MET 59 + HG2 MET 59 OK 99 99 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG2 MET 59 far 5 97 5 - 5.3-9.7 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.2-10.2 HB2 GLN 111 - HG3 MET 59 far 0 99 0 - 6.4-9.6 HB VAL 63 - HG3 MET 59 far 0 100 0 - 7.2-10.1 QE MET 11 - HG3 MET 59 far 0 95 0 - 8.2-18.5 QE MET 11 - HG2 MET 59 far 0 93 0 - 9.2-19.1 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (4.56, 1.99, 17.69 ppm; 6.10 A): 3 out of 3 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 3.7-4.5 4.6=100 HA LEU 97 + QE MET 59 OK 98 99 100 100 4.1-6.4 9033/10097=87...(14) HA PRO 98 + QE MET 59 OK 24 95 45 56 5.2-8.7 9033/10097=21...(6) Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (1.92, 1.99, 17.69 ppm; 4.11 A): 3 out of 11 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 100 100 100 100 1.8-4.3 1607=100, 1.8/1636=60...(16) HB ILE 101 + QE MET 59 OK 73 87 85 99 3.1-6.2 9199/9200=70...(23) HB3 GLN 111 + QE MET 59 OK 44 81 80 69 2.9-5.9 3.0/3647=21...(11) HB3 LEU 69 - QE MET 59 far 0 93 0 - 6.3-9.4 HB2 GLN 62 - QE MET 59 far 0 99 0 - 6.6-9.6 HB3 ARG 89 - QE MET 59 far 0 85 0 - 8.0-10.0 QE MET 68 - QE MET 59 far 0 96 0 - 8.1-10.2 HB3 LYS 93 - QE MET 59 far 0 63 0 - 8.4-9.9 HB2 ARG 89 - QE MET 59 far 0 93 0 - 8.7-10.5 HG13 ILE 83 - QE MET 59 far 0 100 0 - 9.0-10.6 HG2 PRO 12 - QE MET 59 far 0 99 0 - 9.5-19.1 Violated in 0 structures by 0.00 A. Peak 1636 from cnoeabs.peaks (1.78, 1.99, 17.69 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 59 + QE MET 59 OK 100 100 100 100 1.9-4.3 4.2=100 HG LEU 95 - QE MET 59 far 4 85 5 - 5.1-8.4 HG2 PRO 57 - QE MET 59 far 0 99 0 - 5.4-7.8 HB3 ARG 145 - QE MET 59 far 0 93 0 - 8.2-24.5 HG LEU 72 - QE MET 59 far 0 99 0 - 8.7-10.5 HB2 PRO 12 - QE MET 59 far 0 87 0 - 8.7-21.4 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (2.38, 1.99, 17.69 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.4 3.4=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.4-7.2 HG3 GLN 25 - QE MET 59 far 0 87 0 - 8.5-12.2 HG2 GLN 25 - QE MET 59 far 0 100 0 - 9.6-11.6 HG3 MET 11 - QE MET 59 far 0 99 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 1638 from cnoeabs.peaks (2.39, 1.99, 17.69 ppm; 4.45 A): 2 out of 7 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.4 3.4=100 HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.4-7.2 HG3 GLN 25 - QE MET 59 far 0 93 0 - 8.5-12.2 HG2 GLN 25 - QE MET 59 far 0 100 0 - 9.6-11.6 QE MET 46 - QE MET 59 far 0 57 0 - 9.9-12.4 HG3 MET 11 - QE MET 59 far 0 96 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (1.99, 1.99, 17.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 Peak 1641 from cnoeabs.peaks (9.31, 3.96, 53.08 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + HA ALA 60 OK 100 100 100 100 2.3-2.3 2.8=100 Violated in 0 structures by 0.00 A. Peak 1642 from cnoeabs.peaks (3.96, 3.96, 53.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + HA ALA 60 OK 100 100 - 100 Peak 1643 from cnoeabs.peaks (1.34, 3.96, 53.08 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + HA ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1644 from cnoeabs.peaks (8.42, 3.96, 53.08 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HA ALA 60 OK 100 100 100 100 2.7-3.0 3.6=98, 6563/2.1=71...(16) H SER 103 - HA ALA 60 far 0 68 0 - 6.9-11.5 Violated in 0 structures by 0.00 A. Peak 1645 from cnoeabs.peaks (9.31, 1.34, 16.46 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + QB ALA 60 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1646 from cnoeabs.peaks (3.96, 1.34, 16.46 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 60 + QB ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 103 - QB ALA 60 far 0 99 0 - 8.5-12.1 HA3 GLY 94 - QB ALA 60 far 0 100 0 - 9.7-12.8 HA LEU 29 - QB ALA 60 far 0 92 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1647 from cnoeabs.peaks (1.34, 1.34, 16.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + QB ALA 60 OK 100 100 - 100 Peak 1648 from cnoeabs.peaks (8.42, 1.34, 16.46 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + QB ALA 60 OK 100 100 100 100 3.6-3.7 6563=100, 1644/2.1=63...(13) H SER 103 - QB ALA 60 far 0 68 0 - 6.4-10.1 Violated in 20 structures by 0.24 A. Peak 1649 from cnoeabs.peaks (8.42, 3.62, 57.62 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1650 from cnoeabs.peaks (3.62, 3.62, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + HA LYS 61 OK 100 100 - 100 Peak 1651 from cnoeabs.peaks (1.96, 3.62, 57.62 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 5.9-12.3 HB3 MET 11 - HA LYS 61 far 0 100 0 - 8.0-25.4 HB ILE 56 - HA LYS 61 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1652 from cnoeabs.peaks (2.07, 3.62, 57.62 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 100 0 - 5.0-6.4 HG3 PRO 98 - HA LYS 61 far 0 90 0 - 6.8-9.9 HG2 PRO 98 - HA LYS 61 far 0 63 0 - 7.1-10.1 HB3 GLN 25 - HA LYS 61 far 0 78 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (1.26, 3.62, 57.62 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-3.6 3.8=90, 1.8/1683=36...(27) HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.4-3.8 3.8=90, 1.8/1683=37...(27) HG13 ILE 58 - HA LYS 61 far 0 71 0 - 4.8-6.9 HG12 ILE 58 - HA LYS 61 far 0 83 0 - 5.5-6.9 QG2 THR 102 - HA LYS 61 far 0 100 0 - 8.5-14.9 HB3 LEU 97 - HA LYS 61 far 0 99 0 - 8.9-12.6 QG2 THR 99 - HA LYS 61 far 0 99 0 - 8.9-14.2 QB ALA 104 - HA LYS 61 far 0 90 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (1.26, 3.62, 57.62 ppm; 3.84 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.4-3.8 3.8=100 HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.3-3.6 3.8=100 HG12 ILE 58 - HA LYS 61 far 0 68 0 - 5.5-6.9 HG12 ILE 101 - HA LYS 61 far 0 63 0 - 7.3-9.9 QG2 THR 102 - HA LYS 61 far 0 98 0 - 8.5-14.9 HB3 LEU 97 - HA LYS 61 far 0 100 0 - 8.9-12.6 QG2 THR 99 - HA LYS 61 far 0 100 0 - 8.9-14.2 QB ALA 104 - HA LYS 61 far 0 78 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1655 from cnoeabs.peaks (1.59, 3.62, 57.62 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.1-5.0 5.2=93, 1.8/1716=48...(35) HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-4.8 5.2=93, 1.8/1705=48...(35) HB2 LEU 97 - HA LYS 61 far 0 96 0 - 8.3-11.2 HB3 LEU 64 - HA LYS 61 far 0 76 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (1.59, 3.62, 57.62 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.1-5.0 5.2=93, 1.8/1716=48...(35) * HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-4.8 5.2=93, 1.8/1705=48...(35) HB2 LEU 97 - HA LYS 61 far 0 96 0 - 8.3-11.2 HB3 LEU 64 - HA LYS 61 far 0 76 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (7.73, 3.62, 57.62 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + HA LYS 61 OK 100 100 100 100 3.1-3.2 3.5=100 H SER 100 - HA LYS 61 far 0 100 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (8.42, 1.96, 30.27 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HB2 LYS 61 OK 100 100 100 100 3.3-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1661 from cnoeabs.peaks (3.62, 1.96, 30.27 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 12 - HB2 LYS 61 far 0 63 0 - 5.9-25.1 Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (1.96, 1.96, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 61 + HB2 LYS 61 OK 100 100 - 100 Peak 1663 from cnoeabs.peaks (2.07, 1.96, 30.27 ppm; 2.72 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB2 LYS 61 far 0 100 0 - 3.9-6.7 HG3 PRO 98 - HB2 LYS 61 far 0 90 0 - 5.5-10.1 HG2 PRO 98 - HB2 LYS 61 far 0 63 0 - 6.5-10.2 HB3 GLN 25 - HB2 LYS 61 far 0 78 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1664 from cnoeabs.peaks (1.26, 1.96, 30.27 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 71 0 - 6.8-9.0 HG12 ILE 58 - HB2 LYS 61 far 0 83 0 - 7.2-9.4 HB3 LEU 97 - HB2 LYS 61 far 0 99 0 - 8.4-13.2 QG2 THR 99 - HB2 LYS 61 far 0 99 0 - 8.7-14.0 QG2 THR 102 - HB2 LYS 61 far 0 100 0 - 9.4-16.0 QB ALA 104 - HB2 LYS 61 far 0 90 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1665 from cnoeabs.peaks (1.26, 1.96, 30.27 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG12 ILE 101 - HB2 LYS 61 far 0 63 0 - 6.7-11.0 HG12 ILE 58 - HB2 LYS 61 far 0 68 0 - 7.2-9.4 HB3 LEU 97 - HB2 LYS 61 far 0 100 0 - 8.4-13.2 QG2 THR 99 - HB2 LYS 61 far 0 100 0 - 8.7-14.0 QG2 THR 102 - HB2 LYS 61 far 0 98 0 - 9.4-16.0 QB ALA 104 - HB2 LYS 61 far 0 78 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (1.59, 1.96, 30.27 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=100 * HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 96 0 - 7.6-12.2 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (1.59, 1.96, 30.27 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=100 HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 96 0 - 7.6-12.2 Violated in 0 structures by 0.00 A. Peak 1668 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.7-4.8 4.8=100 HB2 HIS 14 + HB2 LYS 61 OK 60 97 75 82 2.8-17.0 11058/3.8=24, ~9820=23...(14) Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.7-4.8 4.8=100 HB2 HIS 14 + HB2 LYS 61 OK 60 97 75 82 2.8-17.0 11058/3.8=24, ~9820=23...(14) Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (8.42, 2.07, 30.27 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.6-4.1 3.8=100 H ASP 137 - HB2 GLU 131 far 0 45 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (3.62, 2.07, 30.27 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 PRO 12 - HB3 LYS 61 far 0 63 0 - 7.1-26.0 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (1.96, 2.07, 30.27 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 11 - HB3 LYS 61 far 0 100 0 - 5.9-27.6 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 6.0-12.1 Violated in 0 structures by 0.00 A. Peak 1674 from cnoeabs.peaks (2.07, 2.07, 30.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 61 + HB3 LYS 61 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 66 66 - 100 Peak 1675 from cnoeabs.peaks (1.26, 2.07, 30.27 ppm; 3.57 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 74 0 - 4.8-6.4 HG13 ILE 58 - HB3 LYS 61 far 0 71 0 - 6.5-9.3 QG2 THR 99 - HB3 LYS 61 far 0 99 0 - 7.5-14.3 HG12 ILE 58 - HB3 LYS 61 far 0 83 0 - 7.8-9.2 QG2 THR 102 - HB3 LYS 61 far 0 100 0 - 9.3-15.1 QB ALA 104 - HB3 LYS 61 far 0 90 0 - 9.6-11.9 HB3 LEU 97 - HB3 LYS 61 far 0 99 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (1.26, 2.07, 30.27 ppm; 3.91 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 74 0 - 4.8-6.4 QG2 THR 99 - HB3 LYS 61 far 0 100 0 - 7.5-14.3 HG12 ILE 58 - HB3 LYS 61 far 0 68 0 - 7.8-9.2 HG12 ILE 101 - HB3 LYS 61 far 0 63 0 - 8.1-10.3 QG2 THR 102 - HB3 LYS 61 far 0 98 0 - 9.3-15.1 QB ALA 104 - HB3 LYS 61 far 0 78 0 - 9.6-11.9 HB3 LEU 97 - HB3 LYS 61 far 0 100 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (1.59, 2.07, 30.27 ppm; 3.90 A): 2 out of 7 assignments used, quality = 1.00: HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.8 3.6=100 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 7.8-12.3 HB2 LEU 79 - HB2 GLU 131 far 0 74 0 - 8.4-11.2 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 8.7-12.0 HD3 LYS 85 - HB2 GLU 131 far 0 56 0 - 9.6-14.6 HD2 LYS 85 - HB2 GLU 131 far 0 41 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (1.59, 2.07, 30.27 ppm; 3.90 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.8 3.6=100 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 7.8-12.3 HB2 LEU 79 - HB2 GLU 131 far 0 74 0 - 8.4-11.2 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 8.7-12.0 HD3 LYS 85 - HB2 GLU 131 far 0 56 0 - 9.6-14.6 HD2 LYS 85 - HB2 GLU 131 far 0 41 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-5.2 4.8=100 HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.1-5.4 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 6.0-6.2 7646/4.0=99, 9542/2.9=96...(15) HB2 HIS 14 + HB3 LYS 61 OK 56 97 65 88 3.6-17.4 8287/8332=35...(14) HE2 LYS 85 - HB2 GLU 131 far 0 64 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 4 out of 5 assignments used, quality = 1.00: HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-5.2 4.8=100 * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.1-5.4 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 6.0-6.2 7646/4.0=99, 9542/2.9=96...(15) HB2 HIS 14 + HB3 LYS 61 OK 56 97 65 88 3.6-17.4 8287/8332=35...(14) HE2 LYS 85 - HB2 GLU 131 far 0 64 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 1681 from cnoeabs.peaks (7.73, 2.07, 30.27 ppm; 5.45 A): 3 out of 4 assignments used, quality = 1.00: * H GLN 62 + HB3 LYS 61 OK 100 100 100 100 3.7-4.5 4.6=100 H LEU 132 + HB2 GLU 131 OK 74 74 100 100 3.0-4.1 4.6=100 HD21 ASN 128 + HB2 GLU 131 OK 69 69 100 100 3.3-5.8 9514/2.9=78, 3.4/9515=76...(28) H SER 100 - HB3 LYS 61 far 0 100 0 - 8.4-14.2 Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (8.42, 1.26, 25.29 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.7-4.5 4.9=55, 6567/1.8=39...(30) H LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.7-4.5 4.9=55, 6567/1.8=39...(30) H SER 103 - HG3 LYS 61 far 0 64 0 - 9.7-14.5 H SER 103 - HG2 LYS 61 far 0 68 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1683 from cnoeabs.peaks (3.62, 1.26, 25.29 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.6 3.8=93, 1653/1.8=37...(27) HA LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.8 3.8=93, 1653/1.8=38...(27) HD3 PRO 12 - HG3 LYS 61 far 0 59 0 - 6.7-27.0 HD3 PRO 12 - HG2 LYS 61 far 0 63 0 - 6.9-26.0 Violated in 0 structures by 0.00 A. Peak 1684 from cnoeabs.peaks (1.96, 1.26, 25.29 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HG2 LYS 61 far 0 99 0 - 4.7-11.7 HB3 MET 11 - HG2 LYS 61 far 0 100 0 - 6.0-27.9 HB3 PRO 98 - HG3 LYS 61 far 0 97 0 - 6.0-10.4 HB3 MET 11 - HG3 LYS 61 far 0 97 0 - 6.7-28.7 Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (2.07, 1.26, 25.29 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 0 86 0 - 4.7-9.0 HG2 PRO 98 - HG3 LYS 61 far 0 59 0 - 5.5-9.2 HB3 GLN 62 - HG3 LYS 61 far 0 97 0 - 5.7-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 90 0 - 5.9-9.3 HB3 GLN 62 - HG2 LYS 61 far 0 100 0 - 6.3-8.5 HG2 PRO 98 - HG2 LYS 61 far 0 63 0 - 6.5-10.6 Violated in 0 structures by 0.00 A. Peak 1686 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 97 97 - 100 Peak 1687 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 61 + HG2 LYS 61 OK 99 99 - 100 HG3 LYS 61 + HG3 LYS 61 OK 98 98 - 100 Reference assignment not found: HG3 LYS 61 - HG2 LYS 61 Peak 1688 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.59 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 96 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.59 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 96 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.22 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.3-4.0 3.8=100 HB2 HIS 14 - HG2 LYS 61 far 10 97 10 - 3.9-18.4 HB2 HIS 14 - HG3 LYS 61 far 9 94 10 - 4.7-19.0 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.22 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 * HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.3-4.0 3.8=100 HB2 HIS 14 - HG2 LYS 61 far 10 97 10 - 3.9-18.4 HB2 HIS 14 - HG3 LYS 61 far 9 94 10 - 4.7-19.0 Violated in 0 structures by 0.00 A. Peak 1693 from cnoeabs.peaks (8.42, 1.26, 25.29 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.7-4.5 4.9=65, 6567/1.8=42...(30) H LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.7-4.5 4.9=65, 6567/1.8=42...(31) H SER 103 - HG3 LYS 61 far 0 68 0 - 9.7-14.5 H SER 103 - HG2 LYS 61 far 0 64 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (3.62, 1.26, 25.29 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG3 LYS 61 OK 99 100 100 99 2.4-3.8 3.8=99 HA LYS 61 + HG2 LYS 61 OK 98 98 100 99 2.3-3.6 3.8=99 HD3 PRO 12 - HG3 LYS 61 far 0 63 0 - 6.7-27.0 HD3 PRO 12 - HG2 LYS 61 far 0 59 0 - 6.9-26.0 Violated in 0 structures by 0.00 A. Peak 1695 from cnoeabs.peaks (1.96, 1.26, 25.29 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 PRO 98 - HG2 LYS 61 far 0 97 0 - 4.7-11.7 HB3 MET 11 - HG2 LYS 61 far 0 97 0 - 6.0-27.9 HB3 PRO 98 - HG3 LYS 61 far 0 99 0 - 6.0-10.4 HB3 MET 11 - HG3 LYS 61 far 0 100 0 - 6.7-28.7 Violated in 0 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (2.07, 1.26, 25.29 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 0 90 0 - 4.7-9.0 HG2 PRO 98 - HG3 LYS 61 far 0 63 0 - 5.5-9.2 HB3 GLN 62 - HG3 LYS 61 far 0 100 0 - 5.7-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 86 0 - 5.9-9.3 HB3 GLN 62 - HG2 LYS 61 far 0 97 0 - 6.3-8.5 HG2 PRO 98 - HG2 LYS 61 far 0 59 0 - 6.5-10.6 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 61 + HG3 LYS 61 OK 99 99 - 100 HG2 LYS 61 + HG2 LYS 61 OK 98 98 - 100 Reference assignment not found: HG2 LYS 61 - HG3 LYS 61 Peak 1698 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 97 97 - 100 Peak 1699 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.65 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 92 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1700 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.65 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 92 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1701 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.37 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 far 15 97 15 - 4.7-19.0 HB2 HIS 14 - HG2 LYS 61 far 9 94 10 - 3.9-18.4 Violated in 0 structures by 0.00 A. Peak 1702 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.37 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 * HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 far 15 97 15 - 4.7-19.0 HB2 HIS 14 - HG2 LYS 61 far 9 94 10 - 3.9-18.4 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: H LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.8-5.7 6.2=52, 6567/3.0=43...(28) * H LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.9-5.8 6.2=52, 6567/3.0=43...(28) H GLU 75 - HD3 LYS 85 far 0 51 0 - 8.4-12.7 H SER 103 - HD2 LYS 61 far 0 68 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 1705 from cnoeabs.peaks (3.62, 1.59, 28.90 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-5.0 5.2=91, 1656/1.8=46...(35) HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.5-4.8 5.2=91, 1655/1.8=46...(35) HD3 PRO 12 - HD2 LYS 61 far 3 63 5 - 5.7-28.5 HD3 PRO 12 - HD3 LYS 61 far 0 63 0 - 6.5-27.6 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=93, 1.8/1707=35...(44) HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=93, 1.8/1718=35...(43) HB3 MET 11 - HD3 LYS 61 far 5 100 5 - 4.3-29.5 HB3 MET 11 - HD2 LYS 61 far 0 100 0 - 4.8-30.4 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.4 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.5-11.9 HB2 ARG 89 - HD3 LYS 85 far 0 36 0 - 8.8-12.9 HB3 GLU 75 - HD3 LYS 85 far 0 43 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.07, 1.59, 28.90 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: HB3 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.1-3.9 3.6=99 * HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.2-3.8 3.6=99 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 5.4-10.4 HG3 PRO 98 - HD3 LYS 61 far 0 90 0 - 5.4-10.1 HB3 GLN 62 - HD3 LYS 61 far 0 100 0 - 6.3-9.5 HG2 PRO 98 - HD2 LYS 61 far 0 63 0 - 6.7-10.6 HB3 GLN 62 - HD2 LYS 61 far 0 100 0 - 6.8-9.2 HG2 PRO 98 - HD3 LYS 61 far 0 63 0 - 7.0-10.9 HB2 GLU 131 - HD3 LYS 85 far 0 51 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 1708 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.38 A): 4 out of 14 assignments used, quality = 1.00: HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 6.7-11.6 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 7.3-11.7 HG13 ILE 58 - HD2 LYS 61 far 0 71 0 - 7.4-10.6 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 8.7-15.3 QB ALA 104 - HD2 LYS 61 far 0 90 0 - 8.9-12.7 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 9.0-14.2 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.75 A): 4 out of 15 assignments used, quality = 1.00: * HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LEU 87 - HD3 LYS 85 far 3 33 10 - 4.1-7.6 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 5.4-11.4 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.5-10.3 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 7.3-11.7 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 100 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 8.7-15.3 QB ALA 104 - HD2 LYS 61 far 0 78 0 - 8.9-12.7 QG2 THR 99 - HD3 LYS 61 far 0 100 0 - 9.0-14.2 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1710 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 * HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Peak 1711 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Reference assignment not found: HD3 LYS 61 - HD2 LYS 61 Peak 1712 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 5 97 5 - 2.3-19.4 HB2 HIS 14 - HD2 LYS 61 far 5 97 5 - 3.3-20.6 Violated in 0 structures by 0.00 A. Peak 1713 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: * HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 5 97 5 - 2.3-19.4 HB2 HIS 14 - HD2 LYS 61 far 5 97 5 - 3.3-20.6 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.8-5.7 6.2=52, 6567/3.0=43...(28) H LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.9-5.8 6.2=52, 6567/3.0=43...(28) H GLU 75 - HD3 LYS 85 far 0 51 0 - 8.4-12.7 H SER 103 - HD2 LYS 61 far 0 68 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 1716 from cnoeabs.peaks (3.62, 1.59, 28.90 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-5.0 5.2=91, 1656/1.8=46...(35) * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.5-4.8 5.2=91, 1655/1.8=46...(35) HD3 PRO 12 - HD2 LYS 61 far 3 63 5 - 5.7-28.5 HD3 PRO 12 - HD3 LYS 61 far 0 63 0 - 6.5-27.6 Violated in 0 structures by 0.00 A. Peak 1717 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=93, 1.8/1707=35...(44) * HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=93, 1.8/1718=35...(43) HB3 MET 11 - HD3 LYS 61 far 5 100 5 - 4.3-29.5 HB3 MET 11 - HD2 LYS 61 far 0 100 0 - 4.8-30.4 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.4 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.5-11.9 HB2 ARG 89 - HD3 LYS 85 far 0 36 0 - 8.8-12.9 HB3 GLU 75 - HD3 LYS 85 far 0 43 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1718 from cnoeabs.peaks (2.07, 1.59, 28.90 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.1-3.9 3.6=99 HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.2-3.8 3.6=99 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 5.4-10.4 HG3 PRO 98 - HD3 LYS 61 far 0 90 0 - 5.4-10.1 HB3 GLN 62 - HD3 LYS 61 far 0 100 0 - 6.3-9.5 HG2 PRO 98 - HD2 LYS 61 far 0 63 0 - 6.7-10.6 HB3 GLN 62 - HD2 LYS 61 far 0 100 0 - 6.8-9.2 HG2 PRO 98 - HD3 LYS 61 far 0 63 0 - 7.0-10.9 HB2 GLU 131 - HD3 LYS 85 far 0 51 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 1719 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.38 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 6.7-11.6 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 7.3-11.7 HG13 ILE 58 - HD2 LYS 61 far 0 71 0 - 7.4-10.6 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 8.7-15.3 QB ALA 104 - HD2 LYS 61 far 0 90 0 - 8.9-12.7 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 9.0-14.2 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1720 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.75 A): 4 out of 15 assignments used, quality = 1.00: HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LEU 87 - HD3 LYS 85 far 3 33 10 - 4.1-7.6 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 5.4-11.4 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.5-10.3 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 7.3-11.7 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 100 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 8.7-15.3 QB ALA 104 - HD2 LYS 61 far 0 78 0 - 8.9-12.7 QG2 THR 99 - HD3 LYS 61 far 0 100 0 - 9.0-14.2 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1721 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Reference assignment not found: HD2 LYS 61 - HD3 LYS 61 Peak 1722 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Peak 1723 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 5 97 5 - 2.3-19.4 HB2 HIS 14 - HD2 LYS 61 far 5 97 5 - 3.3-20.6 Violated in 0 structures by 0.00 A. Peak 1724 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 8 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 * HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 5 97 5 - 2.3-19.4 HB2 HIS 14 - HD2 LYS 61 far 5 97 5 - 3.3-20.6 Violated in 0 structures by 0.00 A. Peak 1728 from cnoeabs.peaks (1.96, 2.94, 41.80 ppm; 4.01 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=58, 1.8/1729=36...(38) HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.7-4.8 4.8=58, 1.8/1740=34...(38) HB3 MET 11 - HE2 LYS 61 far 5 100 5 - 4.8-28.3 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 5.4-12.3 HB3 MET 11 - HE3 LYS 61 far 0 100 0 - 5.7-29.8 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 6.1-10.2 HB3 PRO 98 - HE2 LYS 93 far 0 75 0 - 7.1-14.3 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 7.1-11.8 HB2 ARG 89 - HE3 LYS 93 far 0 70 0 - 7.2-11.1 HB3 PRO 98 - HE3 LYS 93 far 0 98 0 - 8.4-13.3 HB3 GLU 122 - HE3 LYS 48 far 0 73 0 - 8.7-16.1 HB2 ARG 89 - HE2 LYS 85 far 0 52 0 - 8.7-13.6 HB3 GLU 75 - HE2 LYS 85 far 0 62 0 - 9.0-13.5 HB2 ARG 89 - HE3 LYS 85 far 0 64 0 - 9.2-12.7 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 9.4-15.8 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 9.9-14.4 Violated in 3 structures by 0.01 A. Peak 1729 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 20 assignments used, quality = 1.00: * HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-5.2 4.8=87, 1.8/1728=45...(37) HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 3.1-5.4 4.8=87, 1.8/1739=45...(37) HB3 GLN 62 - HE2 LYS 61 far 5 100 5 - 5.4-10.3 HG3 PRO 98 - HE2 LYS 61 far 5 90 5 - 5.3-10.6 HD2 ARG 49 - HE3 LYS 48 far 4 86 5 - 4.7-10.8 HD2 ARG 49 - HE2 LYS 48 far 0 73 0 - 5.7-10.6 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 6.5-14.8 HB3 GLN 62 - HE3 LYS 61 far 0 100 0 - 6.6-10.6 HG2 PRO 98 - HE3 LYS 61 far 0 63 0 - 6.8-11.4 HG2 PRO 98 - HE2 LYS 61 far 0 63 0 - 6.8-11.5 HG3 PRO 98 - HE3 LYS 61 far 0 90 0 - 6.9-10.0 HG2 PRO 118 - HE3 LYS 48 far 0 78 0 - 7.4-13.7 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 7.5-14.3 HG2 PRO 118 - HE2 LYS 48 far 0 65 0 - 7.9-13.4 HG2 PRO 98 - HE2 LYS 93 far 0 41 0 - 8.3-14.9 HG3 PRO 98 - HE2 LYS 93 far 0 64 0 - 8.7-14.1 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 9.0-11.1 HB2 PRO 52 - HE2 LYS 48 far 0 56 0 - 9.0-10.8 HB2 GLU 131 - HE2 LYS 85 far 0 72 0 - 9.3-13.9 HG2 PRO 98 - HE3 LYS 93 far 0 60 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.25 A): 4 out of 20 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 95 99 100 96 2.3-4.0 3.8=61, 3.0/1739=20...(22) * HG2 LYS 61 + HE2 LYS 61 OK 91 100 95 96 2.0-4.2 3.8=61, 3.0/1739=20...(22) HG3 LYS 61 + HE2 LYS 61 OK 91 99 95 96 2.2-4.2 3.8=61, 3.0/1739=20...(22) HG2 LYS 61 + HE3 LYS 61 OK 82 100 85 96 2.0-4.2 3.8=61, 3.0/1739=20...(22) QG2 THR 99 - HE3 LYS 93 far 5 98 5 - 4.1-9.9 QG2 THR 99 - HE2 LYS 93 far 0 75 0 - 4.2-10.4 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 7.3-12.8 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 7.4-14.7 QB ALA 104 - HE2 LYS 93 far 0 64 0 - 7.6-11.3 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 7.7-12.4 QB ALA 104 - HE3 LYS 93 far 0 87 0 - 8.1-11.4 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 8.2-12.4 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 8.3-14.1 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 8.5-11.7 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 9.3-14.8 QB ALA 104 - HE3 LYS 61 far 0 90 0 - 9.8-14.2 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1731 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.79 A): 4 out of 22 assignments used, quality = 1.00: * HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=97, 3.0/1739=27...(23) HG3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-4.0 3.8=97, 3.0/1739=27...(23) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.0-4.2 3.8=97, 3.0/1739=27...(23) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.0-4.2 3.8=97, 3.0/1739=27...(22) HB3 LEU 87 - HE3 LYS 85 poor 15 59 25 - 4.6-8.6 QG2 THR 99 - HE3 LYS 93 far 10 99 10 - 4.1-9.9 HB3 LEU 87 - HE2 LYS 85 far 5 48 10 - 4.0-8.8 QG2 THR 99 - HE2 LYS 93 far 4 77 5 - 4.2-10.4 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 7.1-13.0 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 7.3-12.8 QG2 THR 99 - HE2 LYS 61 far 0 100 0 - 7.4-14.7 HG12 ILE 101 - HE2 LYS 61 far 0 63 0 - 7.4-12.3 QB ALA 104 - HE2 LYS 93 far 0 53 0 - 7.6-11.3 QB ALA 104 - HE3 LYS 93 far 0 75 0 - 8.1-11.4 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 8.2-12.4 QG2 THR 99 - HE3 LYS 61 far 0 100 0 - 8.3-14.1 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 9.3-14.8 QB ALA 104 - HE3 LYS 61 far 0 78 0 - 9.8-14.2 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1732 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE3 LYS 48 OK 70 83 85 98 2.0-4.2 3.6=64, 1191/1.8=29...(42) HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.3-3.6 3.6=64, 1191/1.8=29...(42) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 ARG 49 - HE3 LYS 48 far 10 64 15 - 3.2-9.8 HB2 LEU 87 - HE3 LYS 85 far 7 69 10 - 3.3-8.4 HB2 LEU 87 - HE2 LYS 85 far 3 56 5 - 2.9-8.7 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.9-12.8 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.9-12.3 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.1-12.2 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1733 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE3 LYS 48 OK 70 83 85 98 2.0-4.2 3.6=64, 1191/1.8=29...(42) HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.3-3.6 3.6=64, 1191/1.8=29...(42) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 ARG 49 - HE3 LYS 48 far 10 64 15 - 3.2-9.8 HB2 LEU 87 - HE3 LYS 85 far 7 69 10 - 3.3-8.4 HB2 LEU 87 - HE2 LYS 85 far 3 56 5 - 2.9-8.7 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.9-12.8 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.9-12.3 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.1-12.2 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1734 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Peak 1735 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Reference assignment not found: HE3 LYS 61 - HE2 LYS 61 Peak 1739 from cnoeabs.peaks (1.96, 2.94, 41.80 ppm; 4.01 A): 2 out of 16 assignments used, quality = 1.00: HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=58, 1.8/1729=36...(38) * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.7-4.8 4.8=58, 1.8/1740=34...(38) HB3 MET 11 - HE2 LYS 61 far 5 100 5 - 4.8-28.3 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 5.4-12.3 HB3 MET 11 - HE3 LYS 61 far 0 100 0 - 5.7-29.8 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 6.1-10.2 HB3 PRO 98 - HE2 LYS 93 far 0 75 0 - 7.1-14.3 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 7.1-11.8 HB2 ARG 89 - HE3 LYS 93 far 0 70 0 - 7.2-11.1 HB3 PRO 98 - HE3 LYS 93 far 0 98 0 - 8.4-13.3 HB3 GLU 122 - HE3 LYS 48 far 0 73 0 - 8.7-16.1 HB2 ARG 89 - HE2 LYS 85 far 0 52 0 - 8.7-13.6 HB3 GLU 75 - HE2 LYS 85 far 0 62 0 - 9.0-13.5 HB2 ARG 89 - HE3 LYS 85 far 0 64 0 - 9.2-12.7 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 9.4-15.8 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 9.9-14.4 Violated in 3 structures by 0.01 A. Peak 1740 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 20 assignments used, quality = 1.00: HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-5.2 4.8=87, 1.8/1728=45...(37) * HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 3.1-5.4 4.8=87, 1.8/1739=45...(37) HB3 GLN 62 - HE2 LYS 61 far 5 100 5 - 5.4-10.3 HG3 PRO 98 - HE2 LYS 61 far 5 90 5 - 5.3-10.6 HD2 ARG 49 - HE3 LYS 48 far 4 86 5 - 4.7-10.8 HD2 ARG 49 - HE2 LYS 48 far 0 73 0 - 5.7-10.6 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 6.5-14.8 HB3 GLN 62 - HE3 LYS 61 far 0 100 0 - 6.6-10.6 HG2 PRO 98 - HE3 LYS 61 far 0 63 0 - 6.8-11.4 HG2 PRO 98 - HE2 LYS 61 far 0 63 0 - 6.8-11.5 HG3 PRO 98 - HE3 LYS 61 far 0 90 0 - 6.9-10.0 HG2 PRO 118 - HE3 LYS 48 far 0 78 0 - 7.4-13.7 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 7.5-14.3 HG2 PRO 118 - HE2 LYS 48 far 0 65 0 - 7.9-13.4 HG2 PRO 98 - HE2 LYS 93 far 0 41 0 - 8.3-14.9 HG3 PRO 98 - HE2 LYS 93 far 0 64 0 - 8.7-14.1 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 9.0-11.1 HB2 PRO 52 - HE2 LYS 48 far 0 56 0 - 9.0-10.8 HB2 GLU 131 - HE2 LYS 85 far 0 72 0 - 9.3-13.9 HG2 PRO 98 - HE3 LYS 93 far 0 60 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1741 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.25 A): 4 out of 20 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 95 99 100 96 2.3-4.0 3.8=61, 3.0/1739=20...(22) HG2 LYS 61 + HE2 LYS 61 OK 91 100 95 96 2.0-4.2 3.8=61, 3.0/1739=20...(22) HG3 LYS 61 + HE2 LYS 61 OK 91 99 95 96 2.2-4.2 3.8=61, 3.0/1739=20...(22) * HG2 LYS 61 + HE3 LYS 61 OK 82 100 85 96 2.0-4.2 3.8=61, 3.0/1739=20...(22) QG2 THR 99 - HE3 LYS 93 far 5 98 5 - 4.1-9.9 QG2 THR 99 - HE2 LYS 93 far 0 75 0 - 4.2-10.4 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 7.3-12.8 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 7.4-14.7 QB ALA 104 - HE2 LYS 93 far 0 64 0 - 7.6-11.3 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 7.7-12.4 QB ALA 104 - HE3 LYS 93 far 0 87 0 - 8.1-11.4 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 8.2-12.4 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 8.3-14.1 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 8.5-11.7 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 9.3-14.8 QB ALA 104 - HE3 LYS 61 far 0 90 0 - 9.8-14.2 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1742 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.79 A): 4 out of 22 assignments used, quality = 1.00: HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=97, 3.0/1739=27...(23) * HG3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-4.0 3.8=97, 3.0/1739=27...(23) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.0-4.2 3.8=97, 3.0/1739=27...(23) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.0-4.2 3.8=97, 3.0/1739=27...(22) HB3 LEU 87 - HE3 LYS 85 poor 15 59 25 - 4.6-8.6 QG2 THR 99 - HE3 LYS 93 far 10 99 10 - 4.1-9.9 HB3 LEU 87 - HE2 LYS 85 far 5 48 10 - 4.0-8.8 QG2 THR 99 - HE2 LYS 93 far 4 77 5 - 4.2-10.4 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 7.1-13.0 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 7.3-12.8 QG2 THR 99 - HE2 LYS 61 far 0 100 0 - 7.4-14.7 HG12 ILE 101 - HE2 LYS 61 far 0 63 0 - 7.4-12.3 QB ALA 104 - HE2 LYS 93 far 0 53 0 - 7.6-11.3 QB ALA 104 - HE3 LYS 93 far 0 75 0 - 8.1-11.4 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 8.2-12.4 QG2 THR 99 - HE3 LYS 61 far 0 100 0 - 8.3-14.1 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 9.3-14.8 QB ALA 104 - HE3 LYS 61 far 0 78 0 - 9.8-14.2 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1743 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: * HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE3 LYS 48 OK 70 83 85 98 2.0-4.2 3.6=64, 1191/1.8=29...(42) HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.3-3.6 3.6=64, 1191/1.8=29...(42) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 ARG 49 - HE3 LYS 48 far 10 64 15 - 3.2-9.8 HB2 LEU 87 - HE3 LYS 85 far 7 69 10 - 3.3-8.4 HB2 LEU 87 - HE2 LYS 85 far 3 56 5 - 2.9-8.7 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.9-12.8 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.9-12.3 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.1-12.2 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1744 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 20 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 * HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE3 LYS 48 OK 70 83 85 98 2.0-4.2 3.6=64, 1191/1.8=29...(42) HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.3-3.6 3.6=64, 1191/1.8=29...(42) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HG3 ARG 49 - HE3 LYS 48 far 10 64 15 - 3.2-9.8 HB2 LEU 87 - HE3 LYS 85 far 7 69 10 - 3.3-8.4 HB2 LEU 87 - HE2 LYS 85 far 3 56 5 - 2.9-8.7 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.9-12.8 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.9-12.3 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 9.1-12.2 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1745 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Reference assignment not found: HE2 LYS 61 - HE3 LYS 61 Peak 1746 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 * HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Peak 1748 from cnoeabs.peaks (7.73, 4.66, 53.28 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 62 + HA GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 H GLN 62 - HA MET 11 far 0 76 0 - 8.7-24.5 H SER 100 - HA GLN 62 far 0 100 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (4.66, 4.66, 53.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HA GLN 62 OK 100 100 - 100 HA MET 11 + HA MET 11 OK 75 75 - 100 Peak 1750 from cnoeabs.peaks (1.93, 4.66, 53.28 ppm; 3.49 A): 3 out of 12 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 12 + HA MET 11 OK 42 76 55 100 4.2-4.5 8019=77, 2.3/50=74...(17) HG3 PRO 12 + HA MET 11 OK 41 75 55 100 4.3-4.6 2.3/50=74, 2.3/48=73...(17) HG2 PRO 12 - HA GLN 62 far 5 100 5 - 4.1-19.3 HG3 PRO 12 - HA GLN 62 far 0 100 0 - 5.3-20.3 HB3 PRO 52 - HA MET 11 far 0 69 0 - 5.7-32.9 HB2 GLN 62 - HA MET 11 far 0 76 0 - 6.1-24.3 HB2 MET 59 - HA GLN 62 far 0 99 0 - 6.2-7.9 HG2 PRO 52 - HA MET 11 far 0 68 0 - 6.6-34.9 HB3 PRO 98 - HA GLN 62 far 0 71 0 - 7.0-13.2 HB ILE 56 - HA GLN 62 far 0 60 0 - 7.4-9.6 HB2 LYS 24 - HA GLN 62 far 0 68 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 1751 from cnoeabs.peaks (2.07, 4.66, 53.28 ppm; 3.52 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 61 - HA GLN 62 far 0 100 0 - 4.6-5.1 HB3 GLN 62 - HA MET 11 far 0 76 0 - 5.6-25.3 HG3 PRO 98 - HA GLN 62 far 0 97 0 - 5.6-11.4 HB3 GLN 25 - HA GLN 62 far 0 65 0 - 5.6-8.7 HB2 PRO 52 - HA MET 11 far 0 65 0 - 6.3-34.5 HB3 LYS 61 - HA MET 11 far 0 74 0 - 7.1-27.2 HG2 PRO 98 - HA GLN 62 far 0 76 0 - 7.1-11.2 HB2 LEU 26 - HA GLN 62 far 0 100 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 1752 from cnoeabs.peaks (2.29, 4.66, 53.28 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HG2 GLN 62 - HA MET 11 far 0 76 0 - 6.6-25.2 HG3 GLN 62 - HA MET 11 far 0 75 0 - 7.6-26.4 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (2.29, 4.66, 53.28 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 HG2 GLN 62 - HA MET 11 far 0 75 0 - 6.6-25.2 HG3 GLN 62 - HA MET 11 far 0 76 0 - 7.6-26.4 Violated in 0 structures by 0.00 A. Peak 1756 from cnoeabs.peaks (7.73, 1.93, 32.69 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.6-3.9 4.0=100 H SER 100 - HB2 GLN 62 far 0 100 0 - 8.6-14.5 Violated in 0 structures by 0.00 A. Peak 1757 from cnoeabs.peaks (4.66, 1.93, 32.69 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 11 - HB2 GLN 62 far 0 100 0 - 6.1-24.3 Violated in 0 structures by 0.00 A. Peak 1758 from cnoeabs.peaks (1.93, 1.93, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 62 + HB2 GLN 62 OK 100 100 - 100 Peak 1759 from cnoeabs.peaks (2.07, 1.93, 32.69 ppm; 2.70 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 61 - HB2 GLN 62 far 0 100 0 - 3.9-6.5 HG3 PRO 98 - HB2 GLN 62 far 0 97 0 - 4.5-10.3 HB3 GLN 25 - HB2 GLN 62 far 0 65 0 - 5.1-10.9 HG2 PRO 98 - HB2 GLN 62 far 0 76 0 - 6.1-10.5 Violated in 0 structures by 0.00 A. Peak 1760 from cnoeabs.peaks (2.29, 1.93, 32.69 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1761 from cnoeabs.peaks (2.29, 1.93, 32.69 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1764 from cnoeabs.peaks (7.73, 2.07, 32.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.8-3.9 4.0=100 H SER 100 - HB3 GLN 62 far 0 100 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (4.66, 2.07, 32.69 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 11 - HB3 GLN 62 far 0 100 0 - 5.6-25.3 Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (1.93, 2.07, 32.69 ppm; 2.72 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 12 - HB3 GLN 62 far 0 100 0 - 4.4-21.7 HG3 PRO 12 - HB3 GLN 62 far 0 100 0 - 5.0-22.8 HB2 MET 59 - HB3 GLN 62 far 0 99 0 - 5.0-8.2 HB3 PRO 98 - HB3 GLN 62 far 0 71 0 - 5.6-12.0 HB2 LYS 24 - HB3 GLN 62 far 0 68 0 - 8.5-15.0 HB ILE 56 - HB3 GLN 62 far 0 60 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1767 from cnoeabs.peaks (2.07, 2.07, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 62 + HB3 GLN 62 OK 100 100 - 100 Peak 1768 from cnoeabs.peaks (2.29, 2.07, 32.69 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1769 from cnoeabs.peaks (2.29, 2.07, 32.69 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1772 from cnoeabs.peaks (7.73, 2.29, 33.54 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: * H GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-4.1 4.9=100 H GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.1-3.5 4.9=100 H SER 100 - HG2 GLN 62 far 0 100 0 - 6.4-14.5 H SER 100 - HG3 GLN 62 far 0 100 0 - 7.3-12.8 H LEU 132 - HB3 MET 113 far 0 57 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (4.66, 2.29, 33.54 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HG1 THR 110 - HB3 MET 113 far 0 43 0 - 5.5-8.7 HA GLN 111 - HB3 MET 113 far 0 43 0 - 5.9-7.8 HA MET 11 - HG2 GLN 62 far 0 100 0 - 6.6-25.2 HA MET 11 - HG3 GLN 62 far 0 100 0 - 7.6-26.4 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 3 out of 21 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 32 98 60 55 3.9-8.5 4.8/9852=14...(10) HB2 MET 59 - HG2 GLN 62 far 15 99 15 - 4.4-9.4 HG2 PRO 12 - HG2 GLN 62 far 5 100 5 - 4.3-21.3 HB3 PRO 98 - HG2 GLN 62 far 4 71 5 - 3.3-11.7 HB3 PRO 98 - HG3 GLN 62 far 3 70 5 - 3.9-10.8 HG2 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.4-22.5 HG3 PRO 12 - HG2 GLN 62 far 0 100 0 - 5.6-22.4 HG3 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.9-23.5 HB3 LEU 132 - HB3 MET 113 far 0 57 0 - 6.0-8.6 HB3 GLN 111 - HB3 MET 113 far 0 29 0 - 6.8-9.1 HB ILE 136 - HB3 MET 113 far 0 48 0 - 7.2-9.1 HG13 ILE 83 - HB3 MET 113 far 0 50 0 - 7.3-10.8 HB ILE 101 - HG2 GLN 62 far 0 71 0 - 8.1-13.8 HB2 PRO 118 - HB3 MET 113 far 0 56 0 - 8.2-10.7 HB ILE 56 - HG3 GLN 62 far 0 59 0 - 8.4-12.6 HB ILE 101 - HG3 GLN 62 far 0 70 0 - 8.6-12.3 HB3 LEU 69 - HB3 MET 113 far 0 39 0 - 9.1-11.6 HB2 LYS 24 - HG2 GLN 62 far 0 68 0 - 9.5-16.0 HB ILE 56 - HG2 GLN 62 far 0 60 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1775 from cnoeabs.peaks (2.07, 2.29, 33.54 ppm; 3.61 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 61 - HG3 GLN 62 poor 20 99 20 - 2.9-7.2 HB3 LYS 61 - HG2 GLN 62 poor 14 100 35 39 4.1-5.9 4.6/6588=13...(7) HG3 PRO 98 - HG2 GLN 62 far 5 97 5 - 2.2-9.1 HG3 PRO 98 - HG3 GLN 62 far 5 96 5 - 2.3-9.1 HG2 PRO 98 - HG2 GLN 62 far 4 76 5 - 3.7-10.5 HG2 PRO 98 - HG3 GLN 62 far 4 75 5 - 4.0-9.0 HB3 GLN 25 - HG2 GLN 62 far 0 65 0 - 6.4-9.9 HB3 GLN 25 - HG3 GLN 62 far 0 64 0 - 6.4-11.4 HB2 PRO 129 - HB3 MET 113 far 0 54 0 - 6.8-10.4 HG2 PRO 118 - HB3 MET 113 far 0 43 0 - 7.4-9.6 HD2 ARG 49 - HB3 MET 113 far 0 57 0 - 9.1-13.9 HB2 LEU 26 - HG3 GLN 62 far 0 99 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 45 45 - 100 Peak 1777 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 41 41 - 100 Reference assignment not found: HG3 GLN 62 - HG2 GLN 62 Peak 1778 from cnoeabs.peaks (6.86, 2.29, 33.54 ppm; 5.30 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HE21 GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HZ PHE 23 - HG2 GLN 62 far 0 76 0 - 7.5-19.2 HE21 GLN 111 - HB3 MET 113 far 0 29 0 - 7.9-11.3 HZ PHE 23 - HG3 GLN 62 far 0 75 0 - 8.7-20.1 Violated in 0 structures by 0.00 A. Peak 1779 from cnoeabs.peaks (7.47, 2.29, 33.54 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * HE22 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.6 3.5=100 HE22 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.3-3.6 3.5=100 HE22 GLN 25 - HG3 GLN 62 far 10 67 15 - 4.8-9.9 HE22 GLN 25 - HG2 GLN 62 far 0 68 0 - 6.1-10.3 HE ARG 49 - HB3 MET 113 far 0 41 0 - 7.3-14.1 Violated in 0 structures by 0.00 A. Peak 1780 from cnoeabs.peaks (7.73, 2.29, 33.54 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.1-3.5 4.9=100 H GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-4.1 4.9=100 H SER 100 - HG2 GLN 62 far 0 100 0 - 6.4-14.5 H SER 100 - HG3 GLN 62 far 0 100 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 1781 from cnoeabs.peaks (4.66, 2.29, 33.54 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 HA MET 11 - HG2 GLN 62 far 0 100 0 - 6.6-25.2 HA MET 11 - HG3 GLN 62 far 0 100 0 - 7.6-26.4 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 3 out of 15 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 33 99 60 55 3.9-8.5 4.8/9852=14...(10) HB2 MET 59 - HG2 GLN 62 far 15 98 15 - 4.4-9.4 HG2 PRO 12 - HG2 GLN 62 far 5 100 5 - 4.3-21.3 HB3 PRO 98 - HG3 GLN 62 far 4 71 5 - 3.9-10.8 HB3 PRO 98 - HG2 GLN 62 far 3 70 5 - 3.3-11.7 HG2 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.4-22.5 HG3 PRO 12 - HG2 GLN 62 far 0 100 0 - 5.6-22.4 HG3 PRO 12 - HG3 GLN 62 far 0 100 0 - 5.9-23.5 HB ILE 101 - HG2 GLN 62 far 0 70 0 - 8.1-13.8 HB ILE 56 - HG3 GLN 62 far 0 60 0 - 8.4-12.6 HB ILE 101 - HG3 GLN 62 far 0 71 0 - 8.6-12.3 HB2 LYS 24 - HG2 GLN 62 far 0 67 0 - 9.5-16.0 HB ILE 56 - HG2 GLN 62 far 0 59 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (2.07, 2.29, 33.54 ppm; 3.61 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 61 - HG3 GLN 62 poor 20 100 20 - 2.9-7.2 HB3 LYS 61 - HG2 GLN 62 poor 14 99 35 39 4.1-5.9 4.6/6589=13...(7) HG3 PRO 98 - HG3 GLN 62 far 5 97 5 - 2.3-9.1 HG3 PRO 98 - HG2 GLN 62 far 5 96 5 - 2.2-9.1 HG2 PRO 98 - HG3 GLN 62 far 4 76 5 - 4.0-9.0 HG2 PRO 98 - HG2 GLN 62 far 4 75 5 - 3.7-10.5 HB3 GLN 25 - HG2 GLN 62 far 0 64 0 - 6.4-9.9 HB3 GLN 25 - HG3 GLN 62 far 0 65 0 - 6.4-11.4 HB2 LEU 26 - HG3 GLN 62 far 0 100 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 1784 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 Reference assignment not found: HG2 GLN 62 - HG3 GLN 62 Peak 1785 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 Peak 1786 from cnoeabs.peaks (6.86, 2.29, 33.54 ppm; 5.30 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HE21 GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HZ PHE 23 - HG2 GLN 62 far 0 75 0 - 7.5-19.2 HZ PHE 23 - HG3 GLN 62 far 0 76 0 - 8.7-20.1 Violated in 0 structures by 0.00 A. Peak 1787 from cnoeabs.peaks (7.47, 2.29, 33.54 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.3-3.6 3.5=100 HE22 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.6 3.5=100 HE22 GLN 25 - HG3 GLN 62 far 10 68 15 - 4.8-9.9 HE22 GLN 25 - HG2 GLN 62 far 0 67 0 - 6.1-10.3 Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (4.03, 4.03, 62.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 63 + HA VAL 63 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 68 68 - 100 HB2 SER 103 + HB2 SER 103 OK 57 57 - 100 Peak 1789 from cnoeabs.peaks (1.99, 4.03, 62.73 ppm; 3.75 A): 1 out of 10 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-2.4 3.0=100 QE MET 59 - HB2 SER 103 far 0 66 0 - 4.7-6.9 QE MET 59 - HA VAL 63 far 0 100 0 - 6.2-8.1 QE MET 11 - HB3 SER 100 far 0 71 0 - 6.4-26.4 HB2 GLN 111 - HA VAL 63 far 0 99 0 - 7.3-9.6 QE MET 11 - HA VAL 63 far 0 96 0 - 8.2-14.8 QE MET 59 - HB3 SER 100 far 0 79 0 - 8.4-11.6 HB2 GLN 111 - HB2 SER 103 far 0 64 0 - 8.8-12.0 HB3 MET 11 - HB3 SER 100 far 0 42 0 - 8.8-35.4 QE MET 113 - HB2 SER 103 far 0 66 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (0.91, 4.03, 62.73 ppm; 3.43 A): 2 out of 16 assignments used, quality = 1.00: * QG1 VAL 63 + HA VAL 63 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 VAL 63 + HA VAL 63 OK 83 83 100 100 2.4-2.8 3.2=100 QG2 ILE 101 - HB2 SER 103 poor 19 41 45 - 3.8-5.7 QD1 ILE 101 - HB3 SER 100 far 8 56 15 - 3.9-7.9 HB2 LEU 64 - HA VAL 63 far 0 96 0 - 5.0-5.4 QD1 LEU 97 - HA VAL 63 far 0 68 0 - 5.4-10.2 QD1 ILE 101 - HB2 SER 103 far 0 46 0 - 5.8-8.6 QG2 ILE 101 - HB3 SER 100 far 0 50 0 - 6.1-7.1 QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.1-9.1 QD1 LEU 97 - HB2 SER 103 far 0 38 0 - 6.4-10.1 QD1 ILE 101 - HA VAL 63 far 0 81 0 - 6.9-10.1 QD1 LEU 97 - HB3 SER 100 far 0 46 0 - 7.2-11.1 HB2 LEU 108 - HB2 SER 103 far 0 45 0 - 7.4-10.3 QG2 ILE 136 - HB2 SER 103 far 0 41 0 - 7.6-10.3 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 7.6-9.4 QG2 ILE 101 - HA VAL 63 far 0 73 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (0.93, 4.03, 62.73 ppm; 3.42 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 63 + HA VAL 63 OK 100 100 100 100 2.4-2.8 3.2=100 QG1 VAL 63 + HA VAL 63 OK 83 83 100 100 3.1-3.2 3.2=100 HB2 LEU 64 - HA VAL 63 far 0 99 0 - 5.0-5.4 QD2 LEU 29 - HA VAL 63 far 0 96 0 - 6.1-9.1 HB2 LEU 108 - HB2 SER 103 far 0 66 0 - 7.4-10.3 QG1 VAL 53 - HA VAL 63 far 0 81 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 1792 from cnoeabs.peaks (8.29, 4.03, 62.73 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 64 + HA VAL 63 OK 100 100 100 100 2.2-2.3 3.6=100 H THR 99 - HB3 SER 100 poor 13 52 25 - 3.6-6.0 H GLN 25 - HA VAL 63 far 0 90 0 - 7.4-9.7 H THR 18 - HA VAL 63 far 0 96 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 1793 from cnoeabs.peaks (4.03, 1.99, 31.91 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 63 + HB VAL 63 OK 100 100 100 100 2.2-2.4 3.0=100 HA GLN 25 - HB VAL 63 far 0 89 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 1794 from cnoeabs.peaks (1.99, 1.99, 31.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 63 + HB VAL 63 OK 100 100 - 100 Peak 1795 from cnoeabs.peaks (0.91, 1.99, 31.91 ppm; 2.54 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 + HB VAL 63 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB VAL 63 far 0 99 0 - 5.0-8.3 HB2 LEU 64 - HB VAL 63 far 0 96 0 - 6.6-7.3 QD1 LEU 97 - HB VAL 63 far 0 68 0 - 7.2-11.9 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 7.2-8.9 QD1 ILE 101 - HB VAL 63 far 0 81 0 - 8.8-11.8 QG2 ILE 101 - HB VAL 63 far 0 73 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1796 from cnoeabs.peaks (0.93, 1.99, 31.91 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 + HB VAL 63 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB VAL 63 far 0 96 0 - 5.0-8.3 HB2 LEU 64 - HB VAL 63 far 0 99 0 - 6.6-7.3 QG1 VAL 53 - HB VAL 63 far 0 81 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 1797 from cnoeabs.peaks (8.29, 1.99, 31.91 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 64 + HB VAL 63 OK 100 100 100 100 3.4-4.0 4.4=74, 1807/2.1=57...(15) H GLN 25 - HB VAL 63 far 0 90 0 - 5.5-7.7 H THR 18 - HB VAL 63 far 0 96 0 - 7.0-13.7 Violated in 0 structures by 0.00 A. Peak 1798 from cnoeabs.peaks (4.03, 0.91, 21.64 ppm; 3.06 A): 1 out of 5 assignments used, quality = 0.99: * HA VAL 63 + QG1 VAL 63 OK 99 100 100 99 3.1-3.2 3.2=87, 1803/2.1=62...(11) HA GLN 25 - QG1 VAL 63 far 0 89 0 - 4.0-5.4 HA LYS 114 - QG1 VAL 53 far 0 35 0 - 6.0-7.9 HA VAL 63 - QG1 VAL 53 far 0 65 0 - 7.6-9.4 HA MET 113 - QG1 VAL 53 far 0 35 0 - 8.6-10.5 Violated in 19 structures by 0.07 A. Peak 1799 from cnoeabs.peaks (1.99, 0.91, 21.64 ppm; 2.78 A): 1 out of 12 assignments used, quality = 1.00: * HB VAL 63 + QG1 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 111 - QG1 VAL 53 far 0 63 0 - 5.2-10.2 QE MET 11 - QG1 VAL 63 far 0 96 0 - 5.4-13.0 QE MET 11 - QG1 VAL 53 far 0 58 0 - 5.7-19.1 HG3 PRO 52 - QG1 VAL 53 far 0 59 0 - 6.6-7.8 QE MET 59 - QG1 VAL 63 far 0 100 0 - 7.1-8.6 HB VAL 63 - QG1 VAL 53 far 0 65 0 - 7.2-8.9 QE MET 59 - QG1 VAL 53 far 0 65 0 - 8.7-11.1 HB2 GLN 111 - QG1 VAL 63 far 0 99 0 - 8.8-10.8 QE MET 113 - QG1 VAL 53 far 0 65 0 - 9.0-10.7 HB3 MET 11 - QG1 VAL 53 far 0 34 0 - 9.2-22.4 HB3 MET 11 - QG1 VAL 63 far 0 63 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (0.91, 0.91, 21.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 63 + QG1 VAL 63 OK 100 100 - 100 QG1 VAL 53 + QG1 VAL 53 OK 65 65 - 100 Peak 1801 from cnoeabs.peaks (0.93, 0.91, 21.64 ppm; diagonal): 2 out of 2 assignments used, quality = 0.91: QG1 VAL 63 + QG1 VAL 63 OK 83 83 - 100 QG1 VAL 53 + QG1 VAL 53 OK 45 45 - 100 Reference assignment not found: QG2 VAL 63 - QG1 VAL 63 Peak 1802 from cnoeabs.peaks (8.29, 0.91, 21.64 ppm; 3.65 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 64 + QG1 VAL 63 OK 100 100 100 100 3.9-4.2 1797/2.1=59, 4.4=58...(17) H GLN 25 + QG1 VAL 63 OK 73 90 90 90 3.0-6.5 4.0/9873=43, 4.7/9832=30...(12) H THR 18 - QG1 VAL 63 far 0 96 0 - 6.2-12.7 H LEU 64 - QG1 VAL 53 far 0 65 0 - 6.9-9.2 H LEU 39 - QG1 VAL 53 far 0 49 0 - 8.1-11.4 H GLN 25 - QG1 VAL 53 far 0 53 0 - 8.6-11.6 H THR 18 - QG1 VAL 53 far 0 58 0 - 9.4-16.2 Violated in 9 structures by 0.05 A. Peak 1803 from cnoeabs.peaks (4.03, 0.93, 20.65 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.99: * HA VAL 63 + QG2 VAL 63 OK 99 100 100 99 2.4-2.8 3.2=87, 1798/2.1=63...(10) HA GLN 25 - QG2 VAL 63 far 0 89 0 - 4.7-6.2 HA LEU 69 - QG2 VAL 63 far 0 63 0 - 9.0-9.5 HB THR 107 - QG2 VAL 63 far 0 98 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (1.99, 0.93, 20.65 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 59 - QG2 VAL 63 far 0 100 0 - 5.9-7.9 HB2 GLN 111 - QG2 VAL 63 far 0 99 0 - 6.4-8.7 QE MET 11 - QG2 VAL 63 far 0 96 0 - 7.6-14.1 Violated in 0 structures by 0.00 A. Peak 1805 from cnoeabs.peaks (0.91, 0.93, 20.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 63 + QG2 VAL 63 OK 83 83 - 100 Reference assignment not found: QG1 VAL 63 - QG2 VAL 63 Peak 1806 from cnoeabs.peaks (0.93, 0.93, 20.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 63 + QG2 VAL 63 OK 100 100 - 100 Peak 1807 from cnoeabs.peaks (8.29, 0.93, 20.65 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 64 + QG2 VAL 63 OK 100 100 100 100 1.8-2.4 4.3=67, 1797/2.1=62...(21) H GLN 25 + QG2 VAL 63 OK 35 90 40 96 4.4-5.9 4.0/9829=52, 4.0/9830=49...(16) H THR 18 - QG2 VAL 63 far 0 96 0 - 7.4-13.0 H LEU 39 - QG2 VAL 63 far 0 85 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1808 from cnoeabs.peaks (8.29, 4.17, 53.78 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 64 + HA LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 99 - HA LEU 64 far 0 76 0 - 8.7-13.9 H GLN 25 - HA LEU 64 far 0 90 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (4.17, 4.17, 53.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HA LEU 64 OK 100 100 - 100 Peak 1810 from cnoeabs.peaks (0.92, 4.17, 53.78 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 QG2 VAL 63 + HA LEU 64 OK 98 99 100 99 3.4-3.9 8352/3.0=58, 8353/3.7=51...(12) QG1 VAL 63 + HA LEU 64 OK 32 96 35 95 4.4-5.0 9875=39, ~8352=33...(11) QD2 LEU 29 - HA LEU 64 far 0 100 0 - 4.9-7.9 QG2 ILE 91 - HA LEU 64 far 0 99 0 - 7.5-8.3 HB2 LEU 108 - HA LEU 64 far 0 97 0 - 7.8-9.6 QG1 VAL 53 - HA LEU 64 far 0 95 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 1811 from cnoeabs.peaks (1.62, 4.17, 53.78 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + HA LEU 64 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 LEU 97 - HA LEU 64 far 5 97 5 - 4.0-8.3 HB3 LEU 26 - HA LEU 64 far 0 85 0 - 6.6-9.3 HG LEU 108 - HA LEU 64 far 0 98 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 1812 from cnoeabs.peaks (1.14, 4.17, 53.78 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 64 + HA LEU 64 OK 100 100 100 100 3.4-3.6 3.7=100 QD1 LEU 69 - HA LEU 64 far 3 63 5 - 4.9-6.0 QG2 THR 92 - HA LEU 64 far 0 90 0 - 6.3-8.0 QG2 THR 18 - HA LEU 64 far 0 100 0 - 9.0-17.7 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (0.63, 4.17, 53.78 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + HA LEU 64 OK 100 100 100 100 4.0-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1814 from cnoeabs.peaks (0.86, 4.17, 53.78 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HA LEU 64 OK 99 100 100 99 2.4-3.3 1849=76, 2.1/1841=53...(12) QD2 LEU 97 + HA LEU 64 OK 49 95 75 69 2.0-8.0 1849=25, 1822/3.0=15...(21) QD1 LEU 97 - HA LEU 64 poor 20 81 40 61 2.9-7.5 2.1/1849=17, 1822/3.0=9...(19) QG2 ILE 56 - HA LEU 64 far 0 99 0 - 4.5-5.7 QD1 ILE 101 - HA LEU 64 far 0 68 0 - 5.5-9.3 QG2 ILE 101 - HA LEU 64 far 0 76 0 - 7.5-10.1 Violated in 1 structures by 0.01 A. Peak 1815 from cnoeabs.peaks (9.19, 4.17, 53.78 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA LEU 64 OK 100 100 100 100 2.1-2.4 6622=100, 1855/1849=34...(10) H TYR 112 - HA LEU 64 far 0 100 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 1816 from cnoeabs.peaks (8.29, 0.92, 42.22 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 64 + HB2 LEU 64 OK 100 100 100 100 3.1-3.6 3.8=100 H THR 99 - HB2 LEU 64 far 0 76 0 - 7.9-14.5 Violated in 0 structures by 0.00 A. Peak 1817 from cnoeabs.peaks (4.17, 0.92, 42.22 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 HA PHE 67 - HB2 LEU 64 far 0 76 0 - 9.6-10.6 HA TRP 88 - HB2 LEU 64 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (0.92, 0.92, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 64 + HB2 LEU 64 OK 100 100 - 100 Peak 1819 from cnoeabs.peaks (1.62, 0.92, 42.22 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 108 - HB2 LEU 64 far 10 98 10 - 5.0-6.4 HB2 LEU 97 - HB2 LEU 64 far 10 97 10 - 3.3-8.6 HB3 LEU 26 - HB2 LEU 64 far 0 85 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (1.14, 0.92, 42.22 ppm; 4.67 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.9-3.0 3.0=100 QD1 LEU 69 + HB2 LEU 64 OK 63 63 100 100 3.7-4.7 ~8478=54, ~11015=43...(19) QG2 THR 92 - HB2 LEU 64 far 14 90 15 - 5.0-6.9 QB ALA 105 - HB2 LEU 64 far 0 83 0 - 9.6-10.5 QG2 THR 18 - HB2 LEU 64 far 0 100 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (0.63, 0.92, 42.22 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.5-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (0.86, 0.92, 42.22 ppm; 4.04 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.1-2.4 3.2=100 QD2 LEU 97 + HB2 LEU 64 OK 71 95 80 94 2.1-7.5 11016/10988=43, 1850=22...(34) QD1 LEU 97 + HB2 LEU 64 OK 63 81 90 87 1.9-7.4 2.1/1850=22...(27) QG2 ILE 56 + HB2 LEU 64 OK 23 99 25 94 4.6-6.4 10622/1.8=88...(9) QD1 ILE 101 - HB2 LEU 64 far 3 68 5 - 4.7-8.9 QG2 ILE 101 - HB2 LEU 64 far 0 76 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (8.29, 1.62, 42.22 ppm; 5.41 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.1-2.4 3.8=100 H LEU 39 - HB3 LEU 26 poor 14 39 35 - 5.9-9.5 H GLN 25 - HB3 LEU 26 poor 11 42 25 - 4.7-6.5 H LEU 64 - HB3 LEU 26 far 3 53 5 - 5.6-9.0 H ASP 32 - HB3 LEU 26 far 0 25 0 - 8.8-11.1 H THR 99 - HB3 LEU 64 far 0 76 0 - 9.3-16.1 H GLN 25 - HB3 LEU 64 far 0 90 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1825 from cnoeabs.peaks (4.17, 1.62, 42.22 ppm; 5.10 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.7-2.9 3.0=100 HA TRP 88 + HB2 LEU 87 OK 99 100 100 100 4.3-5.8 8931/8881=62, ~7009=50...(15) HA LYS 76 + HB2 LEU 87 OK 38 83 45 100 5.0-7.2 8903/3.2=77, ~10772=48...(26) HA LEU 64 - HB3 LEU 26 far 0 53 0 - 6.6-9.3 HA PHE 67 - HB3 LEU 26 far 0 33 0 - 6.7-9.6 HA PHE 43 - HB3 LEU 26 far 0 28 0 - 9.1-11.4 HG1 THR 74 - HB2 LEU 87 far 0 100 0 - 9.3-12.7 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (0.92, 1.62, 42.22 ppm; 3.49 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 63 + HB3 LEU 64 OK 95 99 100 97 3.6-4.1 8352=54, 8353/3.0=52...(14) QD2 LEU 29 + HB3 LEU 26 OK 49 52 95 99 3.4-4.4 8074/3.2=54...(24) QG2 VAL 63 - HB3 LEU 26 far 5 50 10 - 1.8-5.5 QG1 VAL 63 - HB3 LEU 26 far 2 47 5 - 2.4-7.1 QG2 ILE 91 - HB2 LEU 87 far 0 98 0 - 5.2-8.1 QG1 VAL 63 - HB3 LEU 64 far 0 96 0 - 5.6-5.9 QG1 VAL 53 - HB3 LEU 26 far 0 46 0 - 6.4-9.1 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.5-9.1 HB2 LEU 108 - HB3 LEU 64 far 0 97 0 - 6.9-8.7 QG1 VAL 53 - HB3 LEU 64 far 0 95 0 - 7.0-9.5 QG2 ILE 91 - HB3 LEU 64 far 0 99 0 - 7.7-8.5 HB2 LEU 64 - HB3 LEU 26 far 0 53 0 - 8.0-10.4 HB2 LEU 108 - HB2 LEU 87 far 0 96 0 - 8.7-12.0 QG2 VAL 80 - HB2 LEU 87 far 0 69 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (1.62, 1.62, 42.22 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 26 + HB3 LEU 26 OK 39 39 - 100 Peak 1828 from cnoeabs.peaks (1.14, 1.62, 42.22 ppm; 4.21 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.5-2.7 3.0=100 HG2 LYS 76 + HB2 LEU 87 OK 47 67 70 100 4.0-6.9 ~10772=30, ~11145=29...(37) QD1 LEU 69 - HB3 LEU 64 far 3 63 5 - 5.0-5.7 HB2 LEU 72 - HB2 LEU 87 far 0 61 0 - 5.6-8.9 QG2 THR 92 - HB3 LEU 64 far 0 90 0 - 6.2-8.3 HG LEU 64 - HB3 LEU 26 far 0 53 0 - 6.5-8.7 QB ALA 105 - HB2 LEU 87 far 0 81 0 - 6.8-7.6 QD1 LEU 69 - HB2 LEU 87 far 0 61 0 - 7.3-10.4 QG2 THR 92 - HB2 LEU 87 far 0 89 0 - 7.3-9.0 QG2 THR 18 - HB3 LEU 26 far 0 53 0 - 8.2-19.3 QG2 THR 18 - HB3 LEU 64 far 0 100 0 - 8.4-18.0 QD1 LEU 69 - HB3 LEU 26 far 0 26 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (0.63, 1.62, 42.22 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.0-2.2 3.1=100 QD2 LEU 64 - HB3 LEU 26 far 0 53 0 - 7.2-9.0 QD1 LEU 126 - HB2 LEU 87 far 0 99 0 - 8.1-11.7 QD2 LEU 79 - HB2 LEU 87 far 0 94 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (0.86, 1.62, 42.22 ppm; 3.87 A): 4 out of 13 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 94 99 95 99 3.3-5.2 11010=99, 1838/3.0=16...(12) QD2 LEU 97 + HB3 LEU 64 OK 49 95 60 86 3.3-8.8 1822/1.8=26, 1814/3.0=21...(31) QD1 LEU 97 + HB3 LEU 64 OK 39 81 55 87 2.8-8.9 1822/1.8=17, ~1822=16...(29) QG2 ILE 56 - HB3 LEU 26 poor 10 51 20 - 3.4-6.6 QD1 ILE 101 - HB3 LEU 64 far 0 68 0 - 5.1-10.0 QG2 ILE 101 - HB3 LEU 64 far 0 76 0 - 6.6-9.6 QD1 LEU 64 - HB3 LEU 26 far 0 53 0 - 6.9-8.7 QG2 ILE 83 - HB2 LEU 87 far 0 99 0 - 7.3-8.5 HB3 LEU 42 - HB3 LEU 26 far 0 49 0 - 7.4-10.3 QD2 LEU 97 - HB3 LEU 26 far 0 46 0 - 9.2-15.5 QD1 LEU 97 - HB2 LEU 87 far 0 79 0 - 9.9-12.1 QD1 LEU 97 - HB3 LEU 26 far 0 36 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 1833 from cnoeabs.peaks (4.17, 1.14, 27.00 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 64 + HG LEU 64 OK 100 100 100 100 3.4-3.6 3.7=100 HA GLU 120 - HD2 LYS 123 far 0 53 0 - 6.4-8.4 HA PHE 38 - HD2 LYS 123 far 0 56 0 - 6.5-10.5 HA3 GLY 125 - HD2 LYS 123 far 0 44 0 - 7.2-10.4 HA CYS 121 - HD2 LYS 123 far 0 46 0 - 7.2-9.8 HA PHE 67 - HG LEU 64 far 0 76 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (0.92, 1.14, 27.00 ppm; 3.85 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.9-3.0 3.0=100 QG2 VAL 63 + HG LEU 64 OK 98 99 100 100 3.7-4.3 8353=98, 8352/3.0=59...(10) QD2 LEU 29 - HG LEU 64 far 0 100 0 - 5.3-7.5 QG1 VAL 63 - HG LEU 64 far 0 96 0 - 6.1-6.8 HB2 LEU 108 - HG LEU 64 far 0 97 0 - 6.7-8.8 QG2 ILE 91 - HG LEU 64 far 0 99 0 - 6.8-7.7 QG1 VAL 53 - HG LEU 64 far 0 95 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 1835 from cnoeabs.peaks (1.62, 1.14, 27.00 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + HG LEU 64 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 LEU 97 - HG LEU 64 far 0 97 0 - 6.0-11.0 HB3 LEU 26 - HG LEU 64 far 0 85 0 - 6.5-8.7 HG LEU 108 - HG LEU 64 far 0 98 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 1836 from cnoeabs.peaks (1.14, 1.14, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 64 + HG LEU 64 OK 100 100 - 100 HD2 LYS 123 + HD2 LYS 123 OK 42 42 - 100 Peak 1837 from cnoeabs.peaks (0.63, 1.14, 27.00 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 - HD2 LYS 123 far 0 54 0 - 8.5-10.7 QD2 LEU 79 - HG LEU 64 far 0 96 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1838 from cnoeabs.peaks (0.86, 1.14, 27.00 ppm; 3.07 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 - HG LEU 64 poor 18 99 25 74 3.2-4.9 10622/3.0=42...(9) QD1 LEU 97 - HG LEU 64 far 0 81 0 - 4.3-9.0 QD2 LEU 97 - HG LEU 64 far 0 95 0 - 4.7-9.6 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 7.1-11.4 QG2 ILE 101 - HG LEU 64 far 0 76 0 - 8.6-10.8 HB3 LEU 42 - HD2 LYS 123 far 0 52 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (4.17, 0.63, 25.34 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 4.0-4.1 4.0=96, 3.0/1843=75...(16) HA PHE 67 - QD2 LEU 64 far 0 76 0 - 7.7-8.0 HA TRP 88 - QD2 LEU 64 far 0 100 0 - 8.1-9.5 HA PHE 43 - QD2 LEU 64 far 0 65 0 - 9.5-10.7 Violated in 20 structures by 0.14 A. Peak 1842 from cnoeabs.peaks (0.92, 0.63, 25.34 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.5-2.8 3.1=100 HB2 LEU 108 - QD2 LEU 64 poor 19 97 20 - 3.9-5.6 QG2 VAL 63 - QD2 LEU 64 far 0 99 0 - 4.1-4.9 QG2 ILE 91 - QD2 LEU 64 far 0 99 0 - 5.4-6.1 QG1 VAL 53 - QD2 LEU 64 far 0 95 0 - 5.6-7.2 QG1 VAL 63 - QD2 LEU 64 far 0 96 0 - 6.1-6.8 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (1.62, 0.63, 25.34 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.0-2.2 3.1=91, 1851/2.1=41...(24) HG LEU 108 - QD2 LEU 64 far 5 98 5 - 3.9-5.2 HB2 LEU 97 - QD2 LEU 64 far 0 97 0 - 5.3-9.0 HB3 LEU 26 - QD2 LEU 64 far 0 85 0 - 7.2-9.0 HB2 LEU 79 - QD2 LEU 64 far 0 81 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 1844 from cnoeabs.peaks (1.14, 0.63, 25.34 ppm; 2.88 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 + QD2 LEU 64 OK 59 63 100 94 3.0-3.7 2.1/8478=53, 11376=31...(18) QG2 THR 92 - QD2 LEU 64 far 0 90 0 - 5.0-6.4 QB ALA 105 - QD2 LEU 64 far 0 83 0 - 7.8-8.7 QG2 THR 18 - QD2 LEU 64 far 0 100 0 - 8.2-16.7 HB2 LEU 72 - QD2 LEU 64 far 0 63 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (0.63, 0.63, 25.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + QD2 LEU 64 OK 100 100 - 100 Peak 1846 from cnoeabs.peaks (0.86, 0.63, 25.34 ppm; 2.55 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 97 - QD2 LEU 64 far 12 81 15 - 2.9-7.3 QG2 ILE 56 - QD2 LEU 64 far 0 99 0 - 3.5-4.8 QD2 LEU 97 - QD2 LEU 64 far 0 95 0 - 4.1-7.4 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 5.3-9.1 QG2 ILE 101 - QD2 LEU 64 far 0 76 0 - 5.9-7.8 HB3 LEU 42 - QD2 LEU 64 far 0 98 0 - 9.3-10.2 QG2 ILE 136 - QD2 LEU 64 far 0 76 0 - 9.4-10.7 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1847 from cnoeabs.peaks (9.19, 0.63, 25.34 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 65 + QD2 LEU 64 OK 100 100 100 100 4.3-4.8 6626=84, 1855/2.1=77...(18) H TYR 112 + QD2 LEU 64 OK 95 100 95 100 3.4-5.1 9299=80, 9297/8478=43...(14) Violated in 2 structures by 0.01 A. Peak 1848 from cnoeabs.peaks (8.29, 0.86, 22.38 ppm; 4.43 A): 2 out of 9 assignments used, quality = 1.00: * H LEU 64 + QD1 LEU 64 OK 100 100 100 100 4.2-4.3 4.5=93, 9845/2.1=77...(13) H LEU 64 + QD2 LEU 97 OK 29 82 50 70 4.0-9.4 3.0/1814=25, 3.8/1822=21...(10) H THR 99 - QD2 LEU 97 poor 17 55 30 - 2.9-7.3 H VAL 71 - QD1 LEU 64 far 0 99 0 - 6.3-6.9 H THR 99 - QD1 LEU 64 far 0 76 0 - 7.6-13.0 H GLN 25 - QD2 LEU 97 far 0 68 0 - 8.9-15.6 H GLN 25 - QD1 LEU 64 far 0 90 0 - 9.3-11.1 H VAL 71 - QD2 LEU 97 far 0 79 0 - 9.6-13.3 H LEU 39 - QD1 LEU 64 far 0 85 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (4.17, 0.86, 22.38 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.98: * HA LEU 64 + QD1 LEU 64 OK 97 100 100 97 2.4-3.3 1814=50, 1841/2.1=47...(11) HA LEU 64 + QD2 LEU 97 OK 33 82 65 62 2.0-8.0 1814=24, 3.0/1822=13...(18) HA PHE 67 - QD1 LEU 64 far 0 76 0 - 5.9-6.7 HA TRP 88 - QD1 LEU 64 far 0 100 0 - 7.3-8.7 HA TRP 88 - QD2 LEU 97 far 0 82 0 - 7.5-9.6 HG1 THR 74 - QD1 LEU 64 far 0 100 0 - 9.5-10.2 HA PHE 67 - QD2 LEU 97 far 0 55 0 - 9.8-14.5 Violated in 4 structures by 0.02 A. Peak 1850 from cnoeabs.peaks (0.92, 0.86, 22.38 ppm; 2.54 A): 2 out of 14 assignments used, quality = 0.94: * HB2 LEU 64 + QD1 LEU 64 OK 91 100 100 91 2.1-2.4 3.2=50, 1.8/1851=31...(13) HB2 LEU 64 + QD2 LEU 97 OK 26 82 55 58 2.1-7.5 1822=19, 10988/11016=14...(17) HB2 LEU 108 - QD1 LEU 64 far 0 97 0 - 3.9-5.9 QG2 ILE 91 - QD1 LEU 64 far 0 99 0 - 4.2-4.8 QG2 VAL 63 - QD1 LEU 64 far 0 99 0 - 4.5-4.8 QG2 VAL 63 - QD2 LEU 97 far 0 79 0 - 4.6-9.7 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.8-6.6 QG1 VAL 63 - QD2 LEU 97 far 0 74 0 - 5.0-9.9 QD2 LEU 29 - QD2 LEU 97 far 0 81 0 - 5.6-10.5 QG2 ILE 91 - QD2 LEU 97 far 0 79 0 - 5.6-7.9 QG1 VAL 63 - QD1 LEU 64 far 0 96 0 - 5.8-6.5 HB2 LEU 108 - QD2 LEU 97 far 0 77 0 - 5.8-7.8 QG1 VAL 53 - QD1 LEU 64 far 0 95 0 - 7.3-8.7 QG1 VAL 53 - QD2 LEU 97 far 0 73 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (1.62, 0.86, 22.38 ppm; 3.20 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 64 + QD1 LEU 64 OK 100 100 100 100 3.1-3.2 3.2=100 HB2 LEU 97 + QD2 LEU 97 OK 76 76 100 100 2.2-3.2 3.1=100 HB3 LEU 64 - QD2 LEU 97 far 12 82 15 - 3.3-8.8 HG LEU 108 - QD1 LEU 64 far 5 98 5 - 4.1-5.2 HB2 LEU 97 - QD1 LEU 64 far 5 97 5 - 3.7-8.0 HG LEU 108 - QD2 LEU 97 far 0 78 0 - 4.4-6.5 HB3 LEU 26 - QD1 LEU 64 far 0 85 0 - 6.9-8.7 HD2 LYS 61 - QD2 LEU 97 far 0 55 0 - 7.1-10.6 HD3 LYS 61 - QD2 LEU 97 far 0 55 0 - 7.4-10.7 HB2 LEU 79 - QD1 LEU 64 far 0 81 0 - 9.1-10.7 HB3 LEU 26 - QD2 LEU 97 far 0 63 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (1.14, 0.86, 22.38 ppm; 2.67 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 64 + QD1 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 + QD1 LEU 64 OK 53 63 100 84 1.8-2.3 ~8478=22, 11376/2.1=20...(17) QG2 THR 92 - QD2 LEU 97 far 7 68 10 - 2.0-4.5 QG2 THR 92 - QD1 LEU 64 far 0 90 0 - 4.0-5.7 QD1 LEU 69 - QD2 LEU 97 far 0 45 0 - 4.2-6.8 HG LEU 64 - QD2 LEU 97 far 0 82 0 - 4.7-9.6 QB ALA 105 - QD2 LEU 97 far 0 61 0 - 5.5-8.9 HB2 LEU 72 - QD1 LEU 64 far 0 63 0 - 7.5-8.1 QB ALA 105 - QD1 LEU 64 far 0 83 0 - 7.7-8.7 HB2 LEU 72 - QD2 LEU 97 far 0 45 0 - 8.5-11.0 QG2 THR 18 - QD1 LEU 64 far 0 100 0 - 9.6-16.8 HG2 LYS 76 - QD1 LEU 64 far 0 68 0 - 9.8-11.8 QG2 THR 18 - QD2 LEU 97 far 0 82 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (0.63, 0.86, 22.38 ppm; 2.65 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 64 - QD2 LEU 97 far 0 82 0 - 4.1-7.4 QD2 LEU 79 - QD1 LEU 64 far 0 96 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 1854 from cnoeabs.peaks (0.86, 0.86, 22.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 64 + QD1 LEU 64 OK 100 100 - 100 QD2 LEU 97 + QD2 LEU 97 OK 73 73 - 100 Peak 1855 from cnoeabs.peaks (9.19, 0.86, 22.38 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.99: * H ASP 65 + QD1 LEU 64 OK 99 100 100 99 1.9-2.6 6627=81, 6622/1849=38...(14) H ASP 65 - QD2 LEU 97 poor 18 82 50 44 3.0-9.0 6627=18, 6622/1814=14...(9) H TYR 112 - QD1 LEU 64 far 0 100 0 - 4.8-6.2 H TYR 112 - QD2 LEU 97 far 0 82 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1856 from cnoeabs.peaks (9.19, 4.35, 52.40 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 H TYR 112 - HA ASP 65 far 0 100 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (4.35, 4.35, 52.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 Peak 1858 from cnoeabs.peaks (2.47, 4.35, 52.40 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 28 - HA ASP 65 far 0 87 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (3.04, 4.35, 52.40 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 67 - HA ASP 65 far 5 100 5 - 4.7-6.4 HD3 ARG 35 - HA ASP 65 far 0 68 0 - 6.3-10.3 HB3 ASP 30 - HA ASP 65 far 0 68 0 - 6.6-10.0 HB2 TYR 27 - HA ASP 65 far 0 87 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (7.64, 4.35, 52.40 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HA ASP 65 OK 100 100 100 100 2.2-2.3 3.6=100 H LEU 97 - HA ASP 65 far 0 95 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 1861 from cnoeabs.peaks (9.19, 2.47, 38.94 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1862 from cnoeabs.peaks (4.35, 2.47, 38.94 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 96 - HB2 ASP 65 far 0 78 0 - 7.1-10.3 HA TYR 70 - HB2 ASP 65 far 0 60 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (2.47, 2.47, 38.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 Peak 1864 from cnoeabs.peaks (3.04, 2.47, 38.94 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 - HB2 ASP 65 far 10 100 10 - 4.4-7.3 HB3 ASP 30 - HB2 ASP 65 far 0 68 0 - 5.3-8.2 HD3 ARG 35 - HB2 ASP 65 far 0 68 0 - 6.4-9.4 HB2 TYR 27 - HB2 ASP 65 far 0 87 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1866 from cnoeabs.peaks (9.19, 3.04, 38.94 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.4-3.6 4.0=100 H TYR 112 - HB3 ASP 65 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1867 from cnoeabs.peaks (4.35, 3.04, 38.94 ppm; 4.89 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 96 - HB3 ASP 65 far 0 78 0 - 7.1-9.2 HA ASP 65 - HB2 TYR 27 far 0 65 0 - 8.8-10.4 HA TYR 70 - HB3 ASP 65 far 0 60 0 - 8.9-10.1 HB THR 18 - HB2 TYR 27 far 0 32 0 - 9.8-21.8 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (2.47, 3.04, 38.94 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 - HB2 TYR 27 poor 18 50 40 91 2.8-5.8 8049/1.8=44, ~8050=34...(10) HB2 ASP 65 - HB2 TYR 27 far 0 65 0 - 9.2-11.2 HG3 GLU 28 - HB3 ASP 65 far 0 87 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (3.04, 3.04, 38.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 50 50 - 100 Peak 1871 from cnoeabs.peaks (7.64, 3.82, 56.99 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.7-2.8 2.8=100 H LEU 97 - HA LEU 66 far 0 95 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1872 from cnoeabs.peaks (3.82, 3.82, 56.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 66 + HA LEU 66 OK 100 100 - 100 Peak 1873 from cnoeabs.peaks (1.57, 3.82, 56.99 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 79 - HA LEU 66 far 0 71 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (1.45, 3.82, 56.99 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + HA LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 114 - HA LEU 66 far 0 96 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (1.72, 3.82, 56.99 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + HA LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 LEU 95 - HA LEU 66 far 0 81 0 - 6.5-9.2 Violated in 0 structures by 0.00 A. Peak 1876 from cnoeabs.peaks (0.57, 3.82, 56.99 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HA LEU 66 OK 100 100 100 100 1.8-2.2 1907=100, 1906/2.8=60...(21) QD1 ILE 56 - HA LEU 66 far 0 81 0 - 5.5-7.4 QG1 VAL 71 - HA LEU 66 far 0 99 0 - 8.6-8.9 QD1 ILE 58 - HA LEU 66 far 0 87 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 1877 from cnoeabs.peaks (0.67, 3.82, 56.99 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.6-3.9 4.0=100 QD2 LEU 39 + HA LEU 66 OK 100 100 100 100 4.0-4.4 11496/3.0=70, 8117=69...(23) HB3 LEU 116 - HA LEU 66 far 0 97 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (8.63, 3.82, 56.99 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.4-3.6 6660/3.6=66...(12) H LEU 42 - HA LEU 66 far 0 100 0 - 10.0-10.9 H ILE 56 - HA LEU 66 far 0 68 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (1.38, 3.82, 56.99 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.4-3.8 1.8/1881=85, 3.2/8462=69...(15) HG LEU 116 + HA LEU 66 OK 80 85 95 100 3.9-5.5 2.1/9372=82, 2.1/9375=49...(18) HB3 LEU 39 - HA LEU 66 far 0 99 0 - 7.3-8.9 HB2 ARG 35 - HA LEU 66 far 0 81 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (1.90, 3.82, 56.99 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 66 OK 100 100 100 100 2.4-3.8 3.2/8462=62...(16) HB3 GLN 111 - HA LEU 66 far 0 99 0 - 5.9-7.8 QE MET 68 - HA LEU 66 far 0 100 0 - 7.2-7.4 HB2 MET 59 - HA LEU 66 far 0 93 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (3.82, 1.57, 43.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.6-3.0 3.0=100 HA MET 68 + HB2 LEU 66 OK 28 87 35 92 7.5-8.3 10195/4.4=65, ~6663=40...(6) Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (1.57, 1.57, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB2 LEU 66 OK 100 100 - 100 Peak 1885 from cnoeabs.peaks (1.45, 1.57, 43.18 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 114 - HB2 LEU 66 far 0 96 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1886 from cnoeabs.peaks (1.72, 1.57, 43.18 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 95 - HB2 LEU 66 far 0 81 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (0.57, 1.57, 43.18 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.5-3.2 3.1=100 QD1 ILE 56 + HB2 LEU 66 OK 76 81 95 99 3.5-6.1 10911/11465=59, ~9901=45...(16) QD1 ILE 58 - HB2 LEU 66 far 0 87 0 - 7.9-9.7 QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 9.4-10.3 QG2 ILE 58 - HB2 LEU 66 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1888 from cnoeabs.peaks (0.67, 1.57, 43.18 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 39 + HB2 LEU 66 OK 100 100 100 100 1.8-3.1 11496=97, 11497/1.8=64...(36) HB3 LEU 116 - HB2 LEU 66 far 0 97 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (3.82, 1.45, 43.18 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 68 - HB3 LEU 66 far 0 87 0 - 7.5-8.0 HD2 PRO 118 - HB3 LEU 66 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (1.57, 1.45, 43.18 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1893 from cnoeabs.peaks (1.45, 1.45, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB3 LEU 66 OK 100 100 - 100 Peak 1894 from cnoeabs.peaks (1.72, 1.45, 43.18 ppm; 6.57 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 95 - HB3 LEU 66 far 0 81 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (0.57, 1.45, 43.18 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 ILE 56 + HB3 LEU 66 OK 28 81 35 98 4.4-6.9 ~9901=43, 1919/3.1=34...(18) QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 9.2-9.6 QD1 ILE 58 - HB3 LEU 66 far 0 87 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1896 from cnoeabs.peaks (0.67, 1.45, 43.18 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 39 + HB3 LEU 66 OK 100 100 100 100 1.9-3.0 11496/1.8=79, 11497=67...(40) HB3 LEU 116 - HB3 LEU 66 poor 19 97 20 - 4.7-7.1 Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (7.64, 1.72, 26.41 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-4.6 6640=100, 1906/2.1=90...(16) Violated in 1 structures by 0.01 A. Peak 1899 from cnoeabs.peaks (3.82, 1.72, 26.41 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HA MET 68 - HG LEU 66 far 0 87 0 - 8.2-9.7 HD2 PRO 118 - HG LEU 66 far 0 100 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1900 from cnoeabs.peaks (1.57, 1.72, 26.41 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 ARG 55 - HG LEU 66 far 0 65 0 - 9.1-12.7 HG3 ARG 55 - HG LEU 66 far 0 71 0 - 9.3-13.4 HB2 LEU 79 - HG LEU 66 far 0 71 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (1.45, 1.72, 26.41 ppm; 5.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 114 - HG LEU 66 far 0 96 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (1.72, 1.72, 26.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 Peak 1903 from cnoeabs.peaks (0.57, 1.72, 26.41 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG LEU 66 OK 71 81 90 98 3.1-5.3 10911/11466=45, ~9901=39...(18) QD1 ILE 58 - HG LEU 66 far 0 87 0 - 6.7-10.2 QG2 ILE 58 - HG LEU 66 far 0 100 0 - 8.9-12.1 QG1 VAL 71 - HG LEU 66 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (0.67, 1.72, 26.41 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 100 100 100 100 3.0-4.0 11496/2.9=58...(34) HB3 LEU 116 - HG LEU 66 far 0 97 0 - 4.9-8.3 Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (7.64, 0.57, 21.20 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.8-3.8 6641=72, 6640/2.1=68...(11) H LEU 97 - QD1 LEU 66 far 0 95 0 - 8.9-10.4 Violated in 5 structures by 0.03 A. Peak 1907 from cnoeabs.peaks (3.82, 0.57, 21.20 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 66 + QD1 LEU 66 OK 99 100 100 99 1.8-2.2 1876=63, 2.8/1906=45...(21) HD2 PRO 118 - QD1 LEU 66 far 0 100 0 - 6.8-8.4 HA MET 68 - QD1 LEU 66 far 0 87 0 - 7.4-7.8 HA THR 110 - QD1 LEU 66 far 0 97 0 - 7.7-9.0 HA ALA 104 - QD1 LEU 66 far 0 90 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (1.57, 0.57, 21.20 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.5-3.2 3.1=100 HG2 ARG 55 - QD1 LEU 66 far 0 65 0 - 7.5-11.2 HG3 ARG 55 - QD1 LEU 66 far 0 71 0 - 7.5-11.6 HB2 LEU 79 - QD1 LEU 66 far 0 71 0 - 8.1-10.9 HG2 ARG 109 - QD1 LEU 66 far 0 99 0 - 8.5-11.0 HB3 LEU 79 - QD1 LEU 66 far 0 81 0 - 8.6-10.5 HG3 ARG 109 - QD1 LEU 66 far 0 99 0 - 9.2-11.9 HG3 ARG 124 - QD1 LEU 66 far 0 99 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (1.45, 0.57, 21.20 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 LYS 114 - QD1 LEU 66 far 0 96 0 - 4.8-6.3 HG12 ILE 91 - QD1 LEU 66 far 0 68 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1910 from cnoeabs.peaks (1.72, 0.57, 21.20 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD1 LEU 66 far 0 81 0 - 7.4-9.1 HB ILE 58 - QD1 LEU 66 far 0 76 0 - 8.1-10.3 HB3 ARG 109 - QD1 LEU 66 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (0.57, 0.57, 21.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 1912 from cnoeabs.peaks (0.67, 0.57, 21.20 ppm; 2.53 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 39 - QD1 LEU 66 far 0 100 0 - 3.7-4.2 HB3 LEU 116 - QD1 LEU 66 far 0 97 0 - 4.2-5.5 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (7.29, 0.57, 21.20 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 67 + QD1 LEU 66 OK 100 100 100 100 4.4-4.7 6650/2.1=68, 3.6/1907=64...(18) QD TYR 115 + QD1 LEU 66 OK 92 92 100 100 1.8-3.4 2.5/9898=62, 2.5/9897=61...(23) H ASP 30 - QD1 LEU 66 far 0 89 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (7.64, 0.67, 24.82 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-4.1 1906/2.1=81, 6640/2.1=80...(14) H LEU 97 - QD2 LEU 66 far 0 95 0 - 9.2-12.3 Violated in 1 structures by 0.01 A. Peak 1915 from cnoeabs.peaks (3.82, 0.67, 24.82 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.6-3.9 4.0=100 HD2 PRO 118 - QD2 LEU 66 far 0 100 0 - 7.2-10.2 HA MET 68 - QD2 LEU 66 far 0 87 0 - 7.8-8.8 HA GLN 47 - QD2 LEU 66 far 0 65 0 - 8.4-11.1 HA THR 110 - QD2 LEU 66 far 0 97 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (1.57, 0.67, 24.82 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-2.4 3.1=100 HG3 ARG 55 - QD2 LEU 66 far 0 71 0 - 7.0-10.4 HG2 ARG 55 - QD2 LEU 66 far 0 65 0 - 7.0-9.9 HG3 LYS 36 - QD2 LEU 66 far 0 76 0 - 9.7-11.5 HB2 LEU 79 - QD2 LEU 66 far 0 71 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (1.45, 0.67, 24.82 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LYS 114 - QD2 LEU 66 far 0 96 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (1.72, 0.67, 24.82 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD2 LEU 66 far 0 81 0 - 6.7-10.8 HB ILE 58 - QD2 LEU 66 far 0 76 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (0.57, 0.67, 24.82 ppm; 2.73 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 56 + QD2 LEU 66 OK 54 81 85 79 2.2-4.2 3.1/9901=31, 4.2/8400=15...(16) QD1 ILE 58 - QD2 LEU 66 far 0 87 0 - 6.0-7.9 QG2 ILE 58 - QD2 LEU 66 far 0 100 0 - 7.5-9.3 QG1 VAL 71 - QD2 LEU 66 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1920 from cnoeabs.peaks (0.67, 0.67, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1921 from cnoeabs.peaks (7.29, 0.67, 24.82 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 67 + QD2 LEU 66 OK 100 100 100 100 4.1-4.7 6650/2.1=80, 6649/3.1=64...(16) QD TYR 115 + QD2 LEU 66 OK 92 92 100 100 1.8-3.5 2.2/11522=62...(35) H ASP 30 - QD2 LEU 66 far 0 89 0 - 9.4-10.8 H ARG 35 - QD2 LEU 66 far 0 83 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (7.29, 4.19, 58.85 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 67 + HA PHE 67 OK 100 100 100 100 2.7-2.8 2.8=100 H ARG 35 - HA PHE 67 far 0 83 0 - 7.1-8.4 H ASP 30 - HA PHE 67 far 0 89 0 - 7.2-9.5 QD TYR 115 - HA PHE 67 far 0 92 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (4.19, 4.19, 58.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 67 + HA PHE 67 OK 100 100 - 100 Peak 1924 from cnoeabs.peaks (3.04, 4.19, 58.85 ppm; 4.49 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 35 - HA PHE 67 far 0 68 0 - 5.9-8.3 HB3 ASP 65 - HA PHE 67 far 0 100 0 - 5.9-7.0 HB3 ASP 30 - HA PHE 67 far 0 68 0 - 6.3-9.8 HE3 LYS 34 - HA PHE 67 far 0 89 0 - 8.6-12.2 HE2 LYS 34 - HA PHE 67 far 0 95 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (2.95, 4.19, 58.85 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 67 + HA PHE 67 OK 100 100 100 100 2.5-3.0 3.0=100 HA VAL 71 - HA PHE 67 far 0 83 0 - 6.2-6.7 HB2 ASP 30 - HA PHE 67 far 0 68 0 - 6.7-9.5 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (6.82, 4.19, 58.85 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + HA PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 1929 from cnoeabs.peaks (7.07, 4.19, 58.85 ppm; 4.19 A): 3 out of 3 assignments used, quality = 1.00: * H MET 68 + HA PHE 67 OK 100 100 100 100 3.5-3.6 3.6=100 QE PHE 67 + HA PHE 67 OK 82 95 100 87 4.7-5.0 5.6=41, ~6656=40...(11) QD TYR 70 + HA PHE 67 OK 71 97 90 82 1.9-5.2 4.4/6700=41, 2.6/1932=31...(8) Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (7.49, 4.19, 58.85 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HA PHE 67 OK 100 100 100 100 3.6-3.9 6700=100, 6678/3.6=77...(16) HE22 GLN 25 - HA PHE 67 far 0 97 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (3.15, 4.19, 58.85 ppm; 5.77 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 70 + HA PHE 67 OK 100 100 100 100 3.2-5.6 6711/6700=83...(10) HA LEU 39 + HA PHE 67 OK 89 99 100 89 4.9-6.0 3.9/8413=71...(9) Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (2.73, 4.19, 58.85 ppm; 5.70 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TYR 70 + HA PHE 67 OK 100 100 100 100 3.2-4.3 6712/6700=81...(14) HB2 PHE 38 + HA PHE 67 OK 60 100 60 100 5.0-6.9 2.6/9868=96, 4.5/8396=77...(8) HB3 GLU 120 - HA PHE 67 far 0 100 0 - 9.5-13.3 HB3 ASP 40 - HA PHE 67 far 0 71 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (7.29, 3.04, 38.31 ppm; 5.16 A): 2 out of 7 assignments used, quality = 1.00: * H PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.4-2.8 3.7=100 H ASP 30 + HB2 PHE 67 OK 29 89 55 60 4.7-7.6 4.8/8068=22, 1941/1.8=19...(9) H ARG 35 - HB2 PHE 67 poor 20 83 30 80 5.3-7.3 ~9778=43, ~9803=38...(10) H ASP 30 - HB2 TYR 27 far 0 24 0 - 7.0-8.6 H ARG 35 - HB2 TYR 27 far 0 21 0 - 7.3-10.2 QD TYR 115 - HB2 PHE 67 far 0 92 0 - 8.8-10.9 H PHE 67 - HB2 TYR 27 far 0 31 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (4.19, 3.04, 38.31 ppm; 5.91 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 38 - HB2 PHE 67 far 11 71 15 - 6.4-9.9 HA LEU 64 - HB2 PHE 67 far 0 76 0 - 8.7-10.6 HG1 THR 74 - HB2 PHE 67 far 0 73 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (3.04, 3.04, 38.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 67 + HB2 PHE 67 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 23 23 - 100 Peak 1936 from cnoeabs.peaks (2.95, 3.04, 38.31 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PHE 67 + HB2 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 27 + HB2 TYR 27 OK 24 24 100 100 1.8-1.8 1.8=100 HB2 ASP 30 - HB2 PHE 67 far 3 68 5 - 5.2-8.1 HA VAL 71 - HB2 PHE 67 far 0 83 0 - 7.8-8.6 HB3 PHE 67 - HB2 TYR 27 far 0 31 0 - 8.4-10.2 HB3 TYR 27 - HB2 PHE 67 far 0 89 0 - 8.8-10.0 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (6.82, 3.04, 38.31 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.3-2.5 2.6=100 QD PHE 67 - HB2 TYR 27 far 0 31 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1940 from cnoeabs.peaks (7.07, 3.04, 38.31 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: * H MET 68 + HB2 PHE 67 OK 100 100 100 100 2.3-4.0 4.4=100 QE PHE 67 + HB2 PHE 67 OK 95 95 100 100 4.4-4.4 4.4=100 QD TYR 70 - HB2 PHE 67 far 10 97 10 - 4.3-7.2 QE PHE 67 - HB2 TYR 27 far 0 26 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1941 from cnoeabs.peaks (7.29, 2.95, 38.31 ppm; 5.23 A): 3 out of 8 assignments used, quality = 1.00: * H PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.3-2.7 3.7=100 QE PHE 106 + HB2 PHE 106 OK 73 73 100 100 4.4-4.4 4.4=100 H ASP 30 + HB3 PHE 67 OK 52 89 90 65 4.4-6.5 4.8/10536=37...(7) H ARG 35 - HB3 PHE 67 far 8 83 10 - 5.9-7.3 H ARG 35 - HB3 TYR 27 far 0 23 0 - 6.3-10.0 H ASP 30 - HB3 TYR 27 far 0 25 0 - 7.2-8.4 QD TYR 115 - HB3 PHE 67 far 0 92 0 - 9.3-10.8 H PHE 67 - HB3 TYR 27 far 0 33 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1942 from cnoeabs.peaks (4.19, 2.95, 38.31 ppm; 5.78 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.5-3.0 3.0=100 HA THR 102 - HB2 PHE 106 far 0 55 0 - 6.9-7.8 HA PHE 38 - HB3 PHE 67 far 0 71 0 - 8.1-10.0 HA ILE 101 - HB2 PHE 106 far 0 59 0 - 8.7-10.3 HA LEU 64 - HB3 PHE 67 far 0 76 0 - 8.8-9.5 HA TRP 88 - HB2 PHE 106 far 0 49 0 - 9.3-10.6 HG1 THR 74 - HB3 PHE 67 far 0 73 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (3.04, 2.95, 38.31 ppm; 3.73 A): 2 out of 12 assignments used, quality = 1.00: * HB2 PHE 67 + HB3 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 27 + HB3 TYR 27 OK 25 25 100 100 1.8-1.8 1.8=100 HB3 ASP 65 - HB3 PHE 67 poor 12 100 20 59 4.4-5.7 6666/6667=21...(10) HB3 ASP 30 - HB3 PHE 67 far 10 68 15 - 4.2-7.0 HD3 ARG 35 - HB3 PHE 67 far 7 68 10 - 4.2-6.3 HB3 TRP 88 - HB2 PHE 106 far 0 45 0 - 6.8-8.6 HE2 LYS 34 - HB3 PHE 67 far 0 95 0 - 8.2-12.7 HB2 TYR 27 - HB3 PHE 67 far 0 87 0 - 8.4-10.2 HB2 PHE 67 - HB3 TYR 27 far 0 33 0 - 8.8-10.0 HE3 LYS 34 - HB3 PHE 67 far 0 89 0 - 8.9-12.0 HE2 LYS 86 - HB2 PHE 106 far 0 51 0 - 9.3-12.8 HB3 ASP 65 - HB3 TYR 27 far 0 33 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (2.95, 2.95, 38.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 67 + HB3 PHE 67 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 25 25 - 100 Peak 1945 from cnoeabs.peaks (6.82, 2.95, 38.31 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.3-2.6 2.6=100 HZ2 TRP 88 - HB2 PHE 106 far 0 76 0 - 8.4-9.9 QD PHE 67 - HB3 TYR 27 far 0 33 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 1948 from cnoeabs.peaks (7.07, 2.95, 38.31 ppm; 6.08 A): 2 out of 4 assignments used, quality = 1.00: * H MET 68 + HB3 PHE 67 OK 100 100 100 100 2.3-3.7 4.4=100 QE PHE 67 + HB3 PHE 67 OK 95 95 100 100 4.4-4.5 4.4=100 QD TYR 70 - HB3 PHE 67 far 14 97 15 - 4.5-7.5 QE PHE 67 - HB3 TYR 27 far 0 28 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1949 from cnoeabs.peaks (7.07, 3.84, 55.33 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + HA MET 68 OK 100 100 100 100 2.8-2.8 2.9=100 QE PHE 67 + HA MET 68 OK 89 95 100 94 3.5-4.7 8523/8506=37, ~6668=36...(14) QD TYR 70 - HA MET 68 far 0 97 0 - 5.2-7.4 Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (3.84, 3.84, 55.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 68 + HA MET 68 OK 100 100 - 100 HA ALA 104 + HA ALA 104 OK 86 86 - 100 Peak 1951 from cnoeabs.peaks (1.66, 3.84, 55.33 ppm; 3.70 A): 2 out of 11 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-2.6 3.0=100 HB VAL 71 + HA MET 68 OK 100 100 100 100 2.2-2.8 2.1/8506=82, 2.1/8438=66...(13) HB2 LEU 95 - HA MET 68 far 10 100 10 - 4.6-8.0 HG LEU 97 - HA ALA 104 far 0 61 0 - 5.0-8.6 HB2 PRO 57 - HA ALA 104 far 0 78 0 - 8.0-10.5 HG LEU 26 - HA MET 68 far 0 65 0 - 8.1-11.4 HB2 LEU 95 - HA ALA 104 far 0 85 0 - 8.4-13.4 HB2 ARG 145 - HA ALA 104 far 0 83 0 - 8.4-25.4 HG LEU 97 - HA MET 68 far 0 78 0 - 8.4-12.9 HB3 LEU 26 - HA MET 68 far 0 68 0 - 9.3-11.6 HG2 ARG 89 - HA ALA 104 far 0 85 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (1.82, 3.84, 55.33 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HA MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 72 - HA MET 68 far 0 92 0 - 4.7-5.4 HB2 LYS 93 - HA MET 68 far 0 85 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (2.43, 3.84, 55.33 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HA MET 68 OK 100 100 100 100 2.4-3.1 3.7=100 HG3 GLN 25 - HA MET 68 far 0 60 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 1954 from cnoeabs.peaks (2.54, 3.84, 55.33 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 68 + HA MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 HB2 ASP 16 - HA ALA 104 far 0 74 0 - 8.1-22.1 HB2 ASP 13 - HA ALA 104 far 0 77 0 - 9.8-26.9 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (1.91, 3.84, 55.33 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.8-1.9 1992=100, 8426/8506=66...(29) HB ILE 101 + HA ALA 104 OK 84 84 100 100 2.4-4.8 2.1/9169=85, 9199/2.1=85...(25) HB2 MET 59 - HA ALA 104 far 8 78 10 - 4.0-7.9 HB3 LEU 69 - HA MET 68 far 0 100 0 - 5.5-6.3 HB3 GLN 111 - HA ALA 104 far 0 82 0 - 7.0-8.7 HB3 ARG 89 - HA ALA 104 far 0 83 0 - 8.1-10.0 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 8.8-11.2 HB2 GLN 62 - HA ALA 104 far 0 67 0 - 9.7-13.7 HB3 LYS 93 - HA ALA 104 far 0 72 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (8.63, 3.84, 55.33 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA MET 68 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1957 from cnoeabs.peaks (8.30, 3.84, 55.33 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 71 + HA MET 68 OK 100 100 100 100 3.4-3.6 6719=100, 2092/8506=82...(16) H THR 99 - HA ALA 104 far 0 72 0 - 5.7-10.8 H LEU 39 - HA MET 68 far 0 68 0 - 9.3-10.8 H LEU 64 - HA ALA 104 far 0 83 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (1.67, 3.84, 55.33 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 2.2-2.8 2.1/8506=82, 2.1/8438=66...(13) HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 LEU 95 - HA MET 68 far 10 100 10 - 4.6-8.0 HG LEU 97 - HA ALA 104 far 0 69 0 - 5.0-8.6 HB2 PRO 57 - HA ALA 104 far 0 72 0 - 8.0-10.5 HG LEU 26 - HA MET 68 far 0 76 0 - 8.1-11.4 HB2 LEU 95 - HA ALA 104 far 0 86 0 - 8.4-13.4 HB2 ARG 145 - HA ALA 104 far 0 86 0 - 8.4-25.4 HG LEU 97 - HA MET 68 far 0 87 0 - 8.4-12.9 HG2 ARG 89 - HA ALA 104 far 0 86 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1959 from cnoeabs.peaks (7.07, 1.66, 30.27 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HB2 MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 QE PHE 67 - HB2 MET 68 far 0 95 0 - 5.2-6.9 QD TYR 70 - HB2 MET 68 far 0 97 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (3.84, 1.66, 30.27 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HB2 MET 68 OK 100 100 100 100 2.5-2.6 3.0=100 HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.2-6.9 HA LEU 66 - HB2 MET 68 far 0 87 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (1.66, 1.66, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 68 + HB2 MET 68 OK 100 100 - 100 Peak 1962 from cnoeabs.peaks (1.82, 1.66, 30.27 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB2 MET 68 far 0 92 0 - 4.2-5.0 HB2 LYS 93 - HB2 MET 68 far 0 85 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (2.43, 1.66, 30.27 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HB2 MET 68 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 GLN 25 - HB2 MET 68 far 0 60 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (2.54, 1.66, 30.27 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB2 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (1.91, 1.66, 30.27 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 68 + HB2 MET 68 OK 100 100 100 100 1.9-2.2 1996/2.9=69, 4.2=68...(14) HB3 LEU 69 - HB2 MET 68 far 0 100 0 - 5.0-6.4 HB3 LYS 93 - HB2 MET 68 far 0 90 0 - 8.5-10.1 HB2 MET 59 - HB2 MET 68 far 0 96 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (8.63, 1.66, 30.27 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 MET 68 OK 100 100 100 100 3.4-3.8 6685=100, 6686/1.8=77...(16) Violated in 0 structures by 0.00 A. Peak 1967 from cnoeabs.peaks (7.07, 1.82, 30.27 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.99: * H MET 68 + HB3 MET 68 OK 99 100 100 99 2.3-2.4 3.6=99 QE PHE 67 - HB3 MET 68 far 0 95 0 - 5.5-7.1 QD TYR 70 - HB3 MET 68 far 0 97 0 - 6.6-8.4 QD TYR 70 - HB VAL 80 far 0 84 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1968 from cnoeabs.peaks (3.84, 1.82, 30.27 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 68 + HB3 MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 127 + HB VAL 80 OK 90 90 100 100 2.1-4.4 8747/2.1=71...(14) HA LEU 66 - HB3 MET 68 far 0 87 0 - 5.2-5.6 HA LEU 72 - HB3 MET 68 far 0 99 0 - 7.7-8.4 HA GLN 133 - HB VAL 80 far 0 86 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (1.66, 1.82, 30.27 ppm; 2.76 A): 3 out of 12 assignments used, quality = 1.00: * HB2 MET 68 + HB3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 141 + HB2 ARG 141 OK 78 78 100 99 2.4-3.0 2.8=99 HB2 LEU 95 + HB3 MET 68 OK 22 100 25 89 2.0-5.3 3.1/8429=15, 1985/2.9=10...(32) HB VAL 71 - HB3 MET 68 far 0 100 0 - 5.0-5.5 HG2 ARG 140 - HB2 ARG 141 far 0 98 0 - 5.2-8.4 HG LEU 97 - HB3 MET 68 far 0 78 0 - 5.9-10.7 HG LEU 26 - HB3 MET 68 far 0 65 0 - 6.8-9.6 HB3 LEU 26 - HB3 MET 68 far 0 68 0 - 8.2-9.9 HG13 ILE 136 - HB VAL 80 far 0 87 0 - 9.3-10.2 HG2 ARG 124 - HB VAL 80 far 0 90 0 - 9.4-12.0 HD2 LYS 93 - HB3 MET 68 far 0 90 0 - 9.5-13.3 HB2 ARG 145 - HB2 ARG 141 far 0 98 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (1.82, 1.82, 30.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB3 MET 68 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 88 88 - 100 Peak 1971 from cnoeabs.peaks (2.43, 1.82, 30.27 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 HG3 GLU 131 + HB VAL 80 OK 21 84 25 100 4.2-7.6 ~8751=39, 9563/2.1=36...(31) HB3 GLU 131 - HB VAL 80 far 0 62 0 - 4.8-6.5 HG3 GLN 25 - HB3 MET 68 far 0 60 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 1972 from cnoeabs.peaks (2.54, 1.82, 30.27 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB3 MET 68 OK 100 100 100 100 2.2-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (1.91, 1.82, 30.27 ppm; 4.11 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 68 + HB3 MET 68 OK 100 100 100 100 3.3-3.5 4.2=95, 1965/1.8=88...(15) HB3 ARG 141 + HB2 ARG 141 OK 83 83 100 100 1.8-1.8 1.8=100 HB3 LEU 69 - HB3 MET 68 far 15 100 15 - 4.4-5.9 HB2 ARG 140 - HB2 ARG 141 far 0 80 0 - 5.0-7.4 HB3 ARG 140 - HB2 ARG 141 far 0 90 0 - 5.1-6.9 HB3 LEU 132 - HB VAL 80 far 0 75 0 - 5.8-6.2 HG13 ILE 83 - HB VAL 80 far 0 88 0 - 6.4-7.5 HB2 MET 59 - HB3 MET 68 far 0 96 0 - 8.4-10.8 HB3 GLN 111 - HB3 MET 68 far 0 98 0 - 9.4-11.5 HB3 LYS 93 - HB3 MET 68 far 0 90 0 - 9.8-11.3 HB ILE 136 - HB VAL 80 far 0 89 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (8.63, 1.82, 30.27 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 MET 68 OK 100 100 100 100 2.6-2.9 6686=100, 6685/1.8=83...(14) Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (7.07, 2.43, 31.81 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * H MET 68 + HG2 MET 68 OK 100 100 100 100 2.3-2.8 6674=100, 1983/1.8=71...(19) QE PHE 67 + HG2 MET 68 OK 37 95 40 97 3.1-5.3 2.2/8417=57, ~8415=33...(14) HD1 TRP 17 - HG2 MET 11 far 4 78 5 - 4.5-19.8 QD TYR 70 - HG2 MET 68 far 0 97 0 - 6.6-9.1 QE PHE 67 - HB3 PRO 33 far 0 88 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 1976 from cnoeabs.peaks (3.84, 2.43, 31.81 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-3.1 3.7=100 HA LEU 66 - HG2 MET 68 far 0 87 0 - 6.6-7.4 HB2 SER 100 - HG2 MET 11 far 0 85 0 - 7.4-31.9 HA LYS 36 - HB3 PRO 33 far 0 59 0 - 7.9-9.2 HA LEU 72 - HG2 MET 68 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (1.66, 2.43, 31.81 ppm; 3.45 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + HG2 MET 68 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 LEU 95 - HG2 MET 68 poor 20 100 20 - 3.7-7.1 HB VAL 71 - HG2 MET 68 far 0 100 0 - 4.7-5.6 HG LEU 26 - HG2 MET 68 far 0 65 0 - 6.9-10.1 HB3 LEU 26 - HG2 MET 68 far 0 68 0 - 7.8-10.2 HG LEU 97 - HG2 MET 68 far 0 78 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (1.82, 2.43, 31.81 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 HB2 MET 11 + HG2 MET 11 OK 88 88 100 100 2.3-3.0 3.0=100 HD3 LYS 36 - HB3 PRO 33 far 14 96 15 - 4.0-6.2 HB3 LEU 72 - HG2 MET 68 far 0 92 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (2.43, 2.43, 31.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG2 MET 68 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 95 95 - 100 HG2 MET 11 + HG2 MET 11 OK 86 86 - 100 Peak 1980 from cnoeabs.peaks (2.54, 2.43, 31.81 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 68 + HG2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 13 - HG2 MET 11 far 0 82 0 - 3.8-9.4 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (1.91, 2.43, 31.81 ppm; 3.43 A): 3 out of 7 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 2.6-3.4 3.3=100 HG2 PRO 12 + HG2 MET 11 OK 32 72 45 100 3.2-7.3 2.3/8014=32, 8019/3.9=29...(29) HG3 PRO 12 + HG2 MET 11 OK 23 78 30 100 3.9-7.2 1.8/10666=32...(29) HB3 LEU 69 - HG2 MET 68 far 0 100 0 - 6.6-7.8 HB2 GLN 62 - HG2 MET 11 far 0 72 0 - 7.3-22.8 HB ILE 101 - HG2 MET 11 far 0 89 0 - 8.1-27.4 HB2 MET 59 - HG2 MET 68 far 0 96 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (8.63, 2.43, 31.81 ppm; 5.22 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HG2 MET 68 OK 100 100 100 100 4.4-4.7 8466/8428=93...(19) H ILE 56 - HG2 MET 11 far 0 56 0 - 9.4-21.9 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (7.07, 2.54, 31.81 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HG3 MET 68 OK 100 100 100 100 3.2-3.8 6675=95, 6674/1.8=82...(18) QE PHE 67 - HG3 MET 68 poor 19 95 20 - 4.7-6.9 QD TYR 70 - HG3 MET 68 far 0 97 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 1984 from cnoeabs.peaks (3.84, 2.54, 31.81 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HG3 MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 HA LEU 66 - HG3 MET 68 far 0 87 0 - 7.0-7.8 HA LEU 72 - HG3 MET 68 far 0 99 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1985 from cnoeabs.peaks (1.66, 2.54, 31.81 ppm; 3.34 A): 2 out of 7 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 HB2 LEU 95 + HG3 MET 68 OK 39 100 40 98 2.2-5.7 3.1/8427=55, ~8428=28...(39) HB VAL 71 - HG3 MET 68 far 0 100 0 - 5.9-6.3 HG LEU 97 - HG3 MET 68 far 0 78 0 - 6.8-11.6 HG LEU 26 - HG3 MET 68 far 0 65 0 - 6.9-10.5 HB3 LEU 26 - HG3 MET 68 far 0 68 0 - 8.3-10.0 HD2 LYS 93 - HG3 MET 68 far 0 90 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 1986 from cnoeabs.peaks (1.82, 2.54, 31.81 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 LEU 72 - HG3 MET 68 far 0 92 0 - 6.8-7.7 HB2 LYS 93 - HG3 MET 68 far 0 85 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (2.43, 2.54, 31.81 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG3 MET 68 far 0 60 0 - 6.7-11.1 HG3 GLU 28 - HG3 MET 68 far 0 73 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1988 from cnoeabs.peaks (2.54, 2.54, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG3 MET 68 OK 100 100 - 100 Peak 1989 from cnoeabs.peaks (1.91, 2.54, 31.81 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.7-3.4 3.3=100 HB3 LEU 69 - HG3 MET 68 far 0 100 0 - 6.6-8.2 HB2 MET 59 - HG3 MET 68 far 0 96 0 - 9.2-11.9 HB3 LYS 93 - HG3 MET 68 far 0 90 0 - 9.8-11.3 HB2 GLN 62 - HG3 MET 68 far 0 85 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (8.63, 2.54, 31.81 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG3 MET 68 OK 100 100 100 100 4.8-5.1 8466/8427=96...(17) Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (7.07, 1.91, 15.10 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 100 100 100 100 3.9-4.1 2.9/1992=57, 6676=52...(17) QE PHE 67 + QE MET 68 OK 83 95 95 92 2.7-4.4 2.2/8414=51...(13) QD TYR 70 - QE MET 68 far 0 97 0 - 5.8-7.7 Violated in 13 structures by 0.16 A. Peak 1992 from cnoeabs.peaks (3.84, 1.91, 15.10 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + QE MET 68 OK 100 100 100 100 1.8-1.9 8506/8426=43...(28) HA LEU 72 - QE MET 68 far 0 99 0 - 4.6-4.9 HA LEU 66 - QE MET 68 far 0 87 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (1.66, 1.91, 15.10 ppm; 2.72 A): 2 out of 9 assignments used, quality = 1.00: * HB2 MET 68 + QE MET 68 OK 96 100 100 96 1.9-2.2 1965=43, 2.9/1996=39...(14) HB VAL 71 + QE MET 68 OK 94 100 100 95 2.4-2.8 2.1/8425=54, 2.1/8426=42...(14) HB2 LEU 95 - QE MET 68 far 0 100 0 - 3.7-6.7 HG LEU 97 - QE MET 68 far 0 78 0 - 6.8-10.3 HD2 LYS 93 - QE MET 68 far 0 90 0 - 7.3-10.2 HG LEU 26 - QE MET 68 far 0 65 0 - 8.2-11.0 HD3 LYS 93 - QE MET 68 far 0 97 0 - 8.5-10.9 HB3 LEU 26 - QE MET 68 far 0 68 0 - 9.2-11.1 HG2 ARG 124 - QE MET 68 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (1.82, 1.91, 15.10 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + QE MET 68 OK 100 100 100 100 3.3-3.5 4.2=95, 1.8/1965=88...(15) HB3 LEU 72 + QE MET 68 OK 92 92 100 100 3.8-4.2 3.1/9910=69, 3.4/8454=63...(21) HB2 LYS 93 - QE MET 68 far 0 85 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (2.43, 1.91, 15.10 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + QE MET 68 OK 100 100 100 100 2.6-3.4 3.3=87, 1.8/1996=74...(21) HG3 GLN 25 - QE MET 68 far 0 60 0 - 8.9-12.4 Violated in 3 structures by 0.03 A. Peak 1996 from cnoeabs.peaks (2.54, 1.91, 15.10 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.99: * HG3 MET 68 + QE MET 68 OK 99 100 100 99 2.7-3.4 3.3=75, 1.8/1995=63...(16) Violated in 17 structures by 0.31 A. Peak 1997 from cnoeabs.peaks (1.91, 1.91, 15.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 68 + QE MET 68 OK 100 100 - 100 Peak 1998 from cnoeabs.peaks (8.63, 1.91, 15.10 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QE MET 68 OK 100 100 100 100 4.3-4.5 3.6/1992=77...(17) Violated in 6 structures by 0.01 A. Peak 1999 from cnoeabs.peaks (8.63, 4.00, 58.18 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2000 from cnoeabs.peaks (4.00, 4.00, 58.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HA LEU 69 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 99 99 - 100 HA LYS 114 + HA LYS 114 OK 75 75 - 100 Peak 2001 from cnoeabs.peaks (1.38, 4.00, 58.18 ppm; 3.88 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.6-2.9 3.0=100 HD2 LYS 114 + HA LYS 114 OK 48 48 100 100 1.9-4.5 1.8/3799=71, 2.9/3777=70...(34) HG LEU 116 - HA LYS 114 far 0 57 0 - 6.5-7.6 HG LEU 116 - HA LEU 69 far 0 85 0 - 6.7-8.7 HG2 ARG 49 - HA LYS 114 far 0 75 0 - 7.8-11.7 HB VAL 82 - HA LEU 69 far 0 96 0 - 7.9-8.5 HG2 ARG 49 - HA GLU 122 far 0 99 0 - 8.7-12.2 HG LEU 132 - HA LYS 114 far 0 73 0 - 9.1-11.0 HB2 ARG 109 - HA LYS 114 far 0 75 0 - 9.2-11.4 HB2 ARG 109 - HA LEU 69 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (1.90, 4.00, 58.18 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-3.0 3.0=100 QE MET 68 - HA LEU 69 far 5 100 5 - 4.4-5.1 HB2 PRO 118 - HA GLU 122 far 0 88 0 - 5.6-7.4 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 7.1-9.4 HB3 GLN 111 - HA LYS 114 far 0 73 0 - 7.4-8.2 HB2 PRO 118 - HA LYS 114 far 0 62 0 - 7.6-10.7 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 9.1-10.6 HB2 MET 59 - HA LEU 69 far 0 93 0 - 9.2-10.6 HG13 ILE 83 - HA LEU 69 far 0 98 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (1.86, 4.00, 58.18 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 69 + HA LEU 69 OK 100 100 100 100 2.7-3.0 3.7=100 HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.4-9.6 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 9.3-10.9 HB3 LEU 126 - HA GLU 122 far 0 82 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (1.17, 4.00, 58.18 ppm; 3.60 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=55...(26) HB2 LEU 72 - HA LEU 69 far 10 100 10 - 4.4-5.1 HB3 LEU 108 - HA LEU 69 far 0 83 0 - 5.1-7.6 QG2 THR 92 - HA LEU 69 far 0 96 0 - 5.7-6.6 HG LEU 64 - HA LEU 69 far 0 63 0 - 6.4-7.4 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.0-9.6 QD1 LEU 26 - HA LEU 69 far 0 95 0 - 7.9-9.3 QD1 LEU 69 - HA LYS 114 far 0 75 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (1.01, 4.00, 58.18 ppm; 3.94 A): 3 out of 10 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 3.7-3.8 3.9=100 QD1 LEU 116 + HA LEU 69 OK 70 83 85 99 4.1-5.3 10228/2037=48...(22) QG2 THR 110 + HA LYS 114 OK 21 50 45 93 3.8-5.6 10450/3.0=50...(13) QD2 LEU 116 - HA LEU 69 far 0 100 0 - 5.8-7.2 HB2 LEU 116 - HA LEU 69 far 0 63 0 - 6.7-8.9 QD2 LEU 116 - HA LYS 114 far 0 75 0 - 6.8-8.3 QD1 LEU 116 - HA LYS 114 far 0 55 0 - 6.9-8.3 HB2 LEU 116 - HA LYS 114 far 0 40 0 - 7.0-8.8 QD2 LEU 69 - HA LYS 114 far 0 75 0 - 7.5-8.7 QD2 LEU 116 - HA GLU 122 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2006 from cnoeabs.peaks (7.49, 4.00, 58.18 ppm; 4.99 A): 1 out of 4 assignments used, quality = 1.00: * H TYR 70 + HA LEU 69 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 126 - HA GLU 122 far 0 58 0 - 6.8-9.0 HE ARG 49 - HA LYS 114 far 0 74 0 - 6.9-14.5 HE ARG 49 - HA GLU 122 far 0 99 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (8.57, 4.00, 58.18 ppm; 5.04 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA LEU 69 OK 100 100 100 100 3.7-4.0 3.0/6753=73, 6736=70...(18) H CYS 121 + HA GLU 122 OK 67 68 100 98 4.9-5.3 ~7513=48, ~7514=47...(8) Violated in 0 structures by 0.00 A. Peak 2008 from cnoeabs.peaks (1.17, 4.00, 58.18 ppm; 3.60 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=55...(26) ! HB2 LEU 72 - HA LEU 69 far 10 100 10 - 4.4-5.1 HB3 LEU 108 - HA LEU 69 far 0 83 0 - 5.1-7.6 QG2 THR 92 - HA LEU 69 far 0 96 0 - 5.7-6.6 HG LEU 64 - HA LEU 69 far 0 63 0 - 6.4-7.4 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.0-9.6 QD1 LEU 26 - HA LEU 69 far 0 95 0 - 7.9-9.3 QD1 LEU 69 - HA LYS 114 far 0 75 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (1.81, 4.00, 58.18 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 69 OK 96 100 100 96 3.2-3.5 8535/11533=36...(18) HB3 MET 68 + HA LEU 69 OK 90 92 100 98 4.3-4.6 6686/2.9=52, ~6685=37...(21) HG LEU 72 - HA LEU 69 far 4 73 5 - 4.7-5.7 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 6.4-8.2 HG2 PRO 57 - HA LYS 114 far 0 46 0 - 7.3-11.1 HG2 PRO 57 - HA LEU 69 far 0 71 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (3.82, 1.38, 41.39 ppm; 5.47 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.4-3.8 1881/1.8=99, 8462/3.2=89...(15) HA MET 68 + HB2 LEU 69 OK 87 87 100 100 5.5-6.3 3.6/6691=91, ~8441=48...(19) HA LEU 72 - HB2 LEU 69 far 0 71 0 - 8.0-8.7 HD2 PRO 118 - HB2 LEU 69 far 0 100 0 - 9.8-12.5 HA THR 110 - HB2 LEU 69 far 0 97 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (8.63, 1.38, 41.39 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.0-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (4.00, 1.38, 41.39 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.6-2.9 3.0=100 HA MET 113 - HB2 LEU 69 far 0 100 0 - 7.9-10.8 HB THR 107 - HB2 LEU 69 far 0 85 0 - 9.5-10.9 HA VAL 63 - HB2 LEU 69 far 0 63 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (1.38, 1.38, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 69 + HB2 LEU 69 OK 100 100 - 100 Peak 2014 from cnoeabs.peaks (1.90, 1.38, 41.39 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 69 + HB2 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 111 - HB2 LEU 69 far 0 99 0 - 5.6-7.9 QE MET 68 - HB2 LEU 69 far 0 100 0 - 5.9-6.7 HB2 MET 59 - HB2 LEU 69 far 0 93 0 - 7.7-11.1 HG13 ILE 83 - HB2 LEU 69 far 0 98 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (1.86, 1.38, 41.39 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (1.17, 1.38, 41.39 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.4-3.2 3.2=100 HG LEU 64 + HB2 LEU 69 OK 53 63 85 100 4.1-6.2 2.1/10625=65, ~8478=43...(20) HB3 LEU 108 - HB2 LEU 69 far 0 83 0 - 5.3-7.9 QD1 LEU 26 - HB2 LEU 69 far 0 95 0 - 5.7-7.9 QG2 THR 92 - HB2 LEU 69 far 0 96 0 - 6.6-7.7 HB2 LEU 72 - HB2 LEU 69 far 0 100 0 - 7.1-8.0 HG2 LYS 76 - HB2 LEU 69 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (1.01, 1.38, 41.39 ppm; 3.78 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 82 83 100 100 2.3-3.8 10228/3.2=44, ~9378=38...(35) QD2 LEU 116 + HB2 LEU 69 OK 40 100 40 100 4.1-5.5 9378/1.8=55...(37) HB2 LEU 116 - HB2 LEU 69 far 0 63 0 - 5.1-7.4 HB2 LEU 39 - HB2 LEU 69 far 0 60 0 - 9.4-11.5 QG2 THR 110 - HB2 LEU 69 far 0 76 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (3.82, 1.90, 41.39 ppm; 6.27 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 2.4-3.8 1881=100, 8462/3.2=98...(16) HA MET 68 + HB3 LEU 69 OK 87 87 100 100 5.5-6.3 ~8441=62, ~9893=58...(17) HA LEU 72 - HB3 LEU 69 far 0 71 0 - 8.0-8.7 HD2 PRO 118 - HB3 LEU 69 far 0 100 0 - 9.1-11.5 HA THR 110 - HB3 LEU 69 far 0 97 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2020 from cnoeabs.peaks (8.63, 1.90, 41.39 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.0-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (4.00, 1.90, 41.39 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.8-3.0 3.0=100 HA MET 113 - HB3 LEU 69 far 0 100 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (1.38, 1.90, 41.39 ppm; 4.49 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 + HB3 LEU 69 OK 64 85 75 100 3.8-6.3 ~10228=46, ~10296=44...(28) HB VAL 82 - HB3 LEU 69 far 0 96 0 - 8.2-10.0 HB2 ARG 109 - HB3 LEU 69 far 0 100 0 - 9.0-11.2 HB3 LEU 39 - HB3 LEU 69 far 0 99 0 - 9.3-11.6 HB2 ARG 35 - HB3 LEU 69 far 0 81 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2023 from cnoeabs.peaks (1.90, 1.90, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 69 + HB3 LEU 69 OK 100 100 - 100 Peak 2024 from cnoeabs.peaks (1.86, 1.90, 41.39 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (1.17, 1.90, 41.39 ppm; 4.87 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.5-3.2 3.2=100 HG LEU 64 - HB3 LEU 69 poor 19 63 30 - 4.5-6.4 HB3 LEU 108 - HB3 LEU 69 far 12 83 15 - 5.2-7.8 QD1 LEU 26 - HB3 LEU 69 far 0 95 0 - 6.4-8.1 HB2 LEU 72 - HB3 LEU 69 far 0 100 0 - 7.0-7.8 QG2 THR 92 - HB3 LEU 69 far 0 96 0 - 7.0-8.3 HG2 LYS 76 - HB3 LEU 69 far 0 100 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (1.01, 1.90, 41.39 ppm; 4.27 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 QD2 LEU 116 + HB3 LEU 69 OK 100 100 100 100 3.8-4.9 9403/6706=44, 9378=42...(38) QD1 LEU 116 + HB3 LEU 69 OK 83 83 100 100 1.8-3.3 10228/3.2=54...(35) HB2 LEU 116 + HB3 LEU 69 OK 47 63 75 99 4.0-6.6 3.1/10229=32, ~10228=29...(33) QG2 THR 110 - HB3 LEU 69 far 0 76 0 - 9.6-11.0 HB2 LEU 39 - HB3 LEU 69 far 0 60 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (4.00, 1.86, 26.80 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HG LEU 69 OK 100 100 100 100 2.7-3.0 3.7=100 HA MET 113 - HG LEU 69 far 0 100 0 - 7.8-8.7 HB THR 107 - HG LEU 69 far 0 85 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (1.38, 1.86, 26.80 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 116 + HG LEU 69 OK 21 85 25 100 5.4-7.5 ~10228=73, ~10296=70...(26) HB VAL 82 - HG LEU 69 far 0 96 0 - 6.8-7.7 HB2 ARG 109 - HG LEU 69 far 0 100 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (1.90, 1.86, 26.80 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 111 - HG LEU 69 far 5 99 5 - 4.9-6.9 QE MET 68 - HG LEU 69 far 0 100 0 - 6.7-7.6 HG13 ILE 83 - HG LEU 69 far 0 98 0 - 8.0-8.7 HB2 MET 59 - HG LEU 69 far 0 93 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (1.86, 1.86, 26.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HG LEU 69 OK 100 100 - 100 Peak 2033 from cnoeabs.peaks (1.17, 1.86, 26.80 ppm; 4.28 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 108 + HG LEU 69 OK 62 83 75 99 3.0-5.6 ~10224=37, 3.2/8597=30...(27) QG2 THR 92 - HG LEU 69 far 0 96 0 - 5.3-7.1 HG LEU 64 - HG LEU 69 far 0 63 0 - 5.7-6.8 HB2 LEU 72 - HG LEU 69 far 0 100 0 - 6.2-7.1 QD1 LEU 26 - HG LEU 69 far 0 95 0 - 7.8-9.4 HG2 LYS 76 - HG LEU 69 far 0 100 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (1.01, 1.86, 26.80 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 69 OK 83 83 100 100 3.1-4.3 10228/2.1=58...(36) HB2 LEU 116 - HG LEU 69 far 3 63 5 - 4.4-7.9 QD2 LEU 116 - HG LEU 69 far 0 100 0 - 5.4-6.6 QG2 THR 110 - HG LEU 69 far 0 76 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 2036 from cnoeabs.peaks (8.63, 1.17, 23.77 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.8-3.7 6694=100, 2.9/2037=73...(22) Violated in 0 structures by 0.00 A. Peak 2037 from cnoeabs.peaks (4.00, 1.17, 23.77 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.8-2.0 2004=67, 2.9/6694=42...(26) HB THR 107 - QD1 LEU 69 far 0 85 0 - 6.0-7.4 HA VAL 63 - QD1 LEU 69 far 0 63 0 - 8.3-8.9 HA MET 113 - QD1 LEU 69 far 0 100 0 - 8.4-8.9 HB2 SER 103 - QD1 LEU 69 far 0 93 0 - 9.7-11.5 HA LYS 114 - QD1 LEU 69 far 0 100 0 - 9.8-11.2 HA GLU 75 - QD1 LEU 69 far 0 83 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2038 from cnoeabs.peaks (1.38, 1.17, 23.77 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.4-3.2 3.2=100 HG LEU 116 - QD1 LEU 69 far 0 85 0 - 5.8-7.6 HB VAL 82 - QD1 LEU 69 far 0 96 0 - 6.5-7.6 HB2 ARG 109 - QD1 LEU 69 far 0 100 0 - 7.0-9.0 HB2 ARG 35 - QD1 LEU 69 far 0 81 0 - 9.4-12.1 HD2 LYS 114 - QD1 LEU 69 far 0 73 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2039 from cnoeabs.peaks (1.90, 1.17, 23.77 ppm; 3.54 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.5-3.2 3.2=100 HB3 GLN 111 - QD1 LEU 69 far 10 99 10 - 4.1-6.3 QE MET 68 - QD1 LEU 69 far 0 100 0 - 4.6-5.8 HB2 MET 59 - QD1 LEU 69 far 0 93 0 - 5.8-6.7 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.2-8.5 HG13 ILE 83 - QD1 LEU 69 far 0 98 0 - 7.4-8.5 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.1-9.8 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 8.6-9.6 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.7-9.6 HB2 GLN 62 - QD1 LEU 69 far 0 81 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2040 from cnoeabs.peaks (1.86, 1.17, 23.77 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 93 - QD1 LEU 69 far 0 89 0 - 7.6-8.7 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (1.17, 1.17, 23.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 69 + QD1 LEU 69 OK 100 100 - 100 Peak 2042 from cnoeabs.peaks (1.01, 1.17, 23.77 ppm; 2.68 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 116 - QD1 LEU 69 far 0 83 0 - 3.8-4.8 HB2 LEU 116 - QD1 LEU 69 far 0 63 0 - 5.6-8.2 QD2 LEU 116 - QD1 LEU 69 far 0 100 0 - 5.6-6.6 QG2 THR 110 - QD1 LEU 69 far 0 76 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (8.63, 1.01, 26.03 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.7-4.1 6694/2.1=81, 6691/3.2=68...(18) H ILE 56 - QD2 LEU 69 far 0 68 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (4.00, 1.01, 26.03 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.7-3.8 3.9=100 HB THR 107 - QD2 LEU 69 far 0 85 0 - 5.9-6.9 HA MET 113 - QD2 LEU 69 far 0 100 0 - 6.1-7.0 HA VAL 63 - QD2 LEU 69 far 0 63 0 - 7.4-8.1 HA LYS 114 - QD2 LEU 69 far 0 100 0 - 7.5-8.7 HB2 SER 103 - QD2 LEU 69 far 0 93 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (1.38, 1.01, 26.03 ppm; 3.48 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 HG LEU 116 + QD2 LEU 69 OK 58 85 70 97 3.5-5.3 ~10228=37, ~10296=35...(27) HB2 ARG 109 - QD2 LEU 69 far 0 100 0 - 6.5-7.7 HD2 LYS 114 - QD2 LEU 69 far 0 73 0 - 7.3-9.8 HB VAL 82 - QD2 LEU 69 far 0 96 0 - 7.3-8.2 HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 8.8-10.5 HB2 ARG 35 - QD2 LEU 69 far 0 81 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2047 from cnoeabs.peaks (1.90, 1.01, 26.03 ppm; 3.55 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 HB3 GLN 111 + QD2 LEU 69 OK 68 99 100 69 2.4-4.3 11014/8478=28...(7) HB2 MET 59 - QD2 LEU 69 far 0 93 0 - 5.5-7.1 QE MET 68 - QD2 LEU 69 far 0 100 0 - 6.5-7.1 HG13 ILE 83 - QD2 LEU 69 far 0 98 0 - 7.8-8.3 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 8.8-10.6 HB2 GLN 62 - QD2 LEU 69 far 0 81 0 - 9.5-11.8 HB3 LYS 93 - QD2 LEU 69 far 0 93 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2048 from cnoeabs.peaks (1.86, 1.01, 26.03 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 76 - QD2 LEU 69 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (1.17, 1.01, 26.03 ppm; 2.84 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 HG LEU 64 + QD2 LEU 69 OK 58 63 100 93 2.7-3.7 2.1/8478=52...(16) HB3 LEU 108 - QD2 LEU 69 poor 17 83 20 - 2.3-4.8 QG2 THR 92 - QD2 LEU 69 far 0 96 0 - 4.5-6.0 QD1 LEU 26 - QD2 LEU 69 far 0 95 0 - 5.0-6.6 HB2 LEU 72 - QD2 LEU 69 far 0 100 0 - 7.0-7.6 HG2 LYS 76 - QD2 LEU 69 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2050 from cnoeabs.peaks (1.01, 1.01, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 69 + QD2 LEU 69 OK 100 100 - 100 Peak 2052 from cnoeabs.peaks (7.49, 4.33, 62.26 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HA TYR 70 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 126 - HA TYR 70 far 0 60 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (4.33, 4.33, 62.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HA TYR 70 OK 100 100 - 100 Peak 2054 from cnoeabs.peaks (3.15, 4.33, 62.26 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 79 - HA TYR 70 far 0 73 0 - 6.0-6.9 HA LEU 39 - HA TYR 70 far 0 99 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2055 from cnoeabs.peaks (2.73, 4.33, 62.26 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 GLU 120 - HA TYR 70 far 0 100 0 - 5.4-9.2 HG3 MET 113 - HA TYR 70 far 0 83 0 - 8.7-11.8 HB2 PHE 38 - HA TYR 70 far 0 100 0 - 8.8-10.9 HE2 LYS 76 - HA TYR 70 far 0 60 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (8.30, 4.33, 62.26 ppm; 5.62 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + HA TYR 70 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2059 from cnoeabs.peaks (8.00, 4.33, 62.26 ppm; 6.08 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA TYR 70 OK 100 100 100 100 3.6-4.3 6754=100, 6765/2060=89...(14) Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (2.12, 4.33, 62.26 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + HA TYR 70 OK 100 100 100 100 2.3-2.8 6765/6754=65, ~8481=50...(14) HB2 GLU 75 - HA TYR 70 far 0 100 0 - 7.3-9.2 HG3 PRO 118 - HA TYR 70 far 0 87 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (7.49, 3.15, 38.83 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.6-3.5 3.6=100 H LEU 126 - HB2 TYR 70 far 0 60 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (4.33, 3.15, 38.83 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 65 - HB2 TYR 70 far 0 60 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (3.15, 3.15, 38.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HB2 TYR 70 OK 100 100 - 100 Peak 2065 from cnoeabs.peaks (2.73, 3.15, 38.83 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 70 + HB2 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HB2 TYR 70 far 0 100 0 - 5.1-10.4 HB2 PHE 38 - HB2 TYR 70 far 0 100 0 - 6.0-9.0 HG3 MET 113 - HB2 TYR 70 far 0 83 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (7.08, 3.15, 38.83 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-2.8 2.6=100 QE PHE 67 - HB2 TYR 70 far 0 73 0 - 5.5-7.7 H MET 68 - HB2 TYR 70 far 0 97 0 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 2068 from cnoeabs.peaks (8.30, 3.15, 38.83 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB2 TYR 70 OK 100 100 100 100 2.7-4.2 4.4=100 H LEU 39 - HB2 TYR 70 far 0 68 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 2070 from cnoeabs.peaks (7.49, 2.73, 38.83 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.1-2.5 3.6=100 H TYR 70 - HB2 PHE 38 far 0 74 0 - 8.1-9.9 H LEU 126 - HB3 TYR 70 far 0 60 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2071 from cnoeabs.peaks (4.33, 2.73, 38.83 ppm; 6.69 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HA ASP 65 - HB3 TYR 70 far 0 60 0 - 8.1-9.2 HA TYR 70 - HB2 PHE 38 far 0 74 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (3.15, 2.73, 38.83 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 39 - HB2 PHE 38 far 7 72 10 - 4.6-5.6 HB2 TYR 70 - HB2 PHE 38 far 0 74 0 - 6.0-9.0 HA LEU 39 - HB3 TYR 70 far 0 99 0 - 6.6-7.7 HA LEU 79 - HB3 TYR 70 far 0 73 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (2.73, 2.73, 38.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 70 + HB3 TYR 70 OK 100 100 - 100 HB2 PHE 38 + HB2 PHE 38 OK 74 74 - 100 Peak 2076 from cnoeabs.peaks (8.30, 2.73, 38.83 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 71 + HB3 TYR 70 OK 100 100 100 100 3.3-4.0 4.4=100 H LEU 39 + HB2 PHE 38 OK 43 43 100 100 2.7-4.2 4.4=100 H LEU 39 - HB3 TYR 70 far 0 68 0 - 7.7-9.1 H VAL 71 - HB2 PHE 38 far 0 74 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 2077 from cnoeabs.peaks (8.30, 2.97, 66.88 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + HA VAL 71 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2078 from cnoeabs.peaks (2.97, 2.97, 66.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HA VAL 71 OK 100 100 - 100 HA VAL 82 + HA VAL 82 OK 57 57 - 100 Peak 2079 from cnoeabs.peaks (1.67, 2.97, 66.88 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 71 + HA VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 124 - HA VAL 71 far 0 100 0 - 5.9-8.8 HB2 MET 68 - HA VAL 71 far 0 100 0 - 7.0-7.4 HG2 ARG 89 - HA VAL 82 far 0 61 0 - 7.3-11.2 HB2 LEU 95 - HA VAL 71 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2080 from cnoeabs.peaks (0.24, 2.97, 66.88 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HA VAL 71 OK 100 100 100 100 2.2-2.4 2093=100, 2.1/2081=60...(23) Violated in 0 structures by 0.00 A. Peak 2081 from cnoeabs.peaks (0.58, 2.97, 66.88 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 71 + HA VAL 71 OK 100 100 100 100 2.3-2.5 2099=94, 2.1/2093=69...(23) QD1 LEU 132 - HA VAL 82 far 0 60 0 - 7.7-8.9 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (8.57, 2.97, 66.88 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 72 + HA VAL 71 OK 100 100 100 100 3.6-3.6 3.6=100 H LYS 85 + HA VAL 82 OK 59 59 100 100 3.5-4.1 6949=94, 9982/2.4=67...(19) H LEU 72 - HA VAL 82 far 0 61 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (8.22, 2.97, 66.88 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + HA VAL 71 OK 100 100 100 100 3.6-4.1 6772=100, 8610/8503=78...(17) H THR 74 - HA VAL 82 far 0 61 0 - 8.1-8.6 H ARG 124 - HA VAL 71 far 0 98 0 - 9.2-11.8 H GLY 125 - HA VAL 71 far 0 99 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (3.71, 2.97, 66.88 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 4.9-5.3 2190=100, 2.8/8503=100...(11) HA ILE 91 - HA VAL 71 far 0 93 0 - 8.0-8.5 HA ILE 91 - HA VAL 82 far 0 52 0 - 8.0-8.6 HA ILE 136 - HA VAL 82 far 0 58 0 - 9.9-11.3 HB THR 74 - HA VAL 82 far 0 61 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (3.84, 1.67, 31.76 ppm; 3.59 A): 2 out of 7 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 2.2-2.8 8506/2.1=78, 8438/2.1=62...(13) HA LEU 72 + HB VAL 71 OK 99 99 100 100 4.2-4.4 2.9/6741=59, 8508/2.1=37...(16) HA LEU 66 - HB2 PRO 57 far 0 56 0 - 6.5-9.5 HA THR 110 - HB2 PRO 57 far 0 36 0 - 7.7-10.0 HA LEU 66 - HB VAL 71 far 0 87 0 - 7.9-8.3 HA ALA 104 - HB2 PRO 57 far 0 71 0 - 8.0-10.5 HA ALA 104 - HB2 ARG 145 far 0 57 0 - 8.4-25.4 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (8.30, 1.67, 31.76 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + HB VAL 71 OK 100 100 100 100 2.4-2.6 6729=100, 2092/2.1=87...(24) H LEU 64 - HB2 PRO 57 poor 19 69 65 43 3.6-5.5 9845/10593=36...(3) H GLY 143 - HB2 ARG 145 far 0 29 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 2087 from cnoeabs.peaks (2.97, 1.67, 31.76 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + HB VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PHE 106 - HB2 ARG 145 far 0 41 0 - 5.1-20.6 HB3 PHE 67 - HB VAL 71 far 0 83 0 - 6.0-7.0 HB2 TYR 115 - HB2 PRO 57 far 0 51 0 - 6.5-10.4 HB2 ASP 30 - HB VAL 71 far 0 99 0 - 6.8-9.7 HB3 HIS 14 - HB2 PRO 57 far 0 56 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (1.67, 1.67, 31.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 71 + HB VAL 71 OK 100 100 - 100 HB2 PRO 57 + HB2 PRO 57 OK 59 59 - 100 HB2 ARG 145 + HB2 ARG 145 OK 56 56 - 100 Peak 2089 from cnoeabs.peaks (0.24, 1.67, 31.76 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2090 from cnoeabs.peaks (0.58, 1.67, 31.76 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB2 PRO 57 far 7 70 10 - 3.4-6.2 QD1 ILE 58 - HB2 PRO 57 far 0 45 0 - 5.0-6.2 QD1 ILE 56 - HB2 PRO 57 far 0 60 0 - 5.1-7.5 QG2 ILE 58 - HB2 PRO 57 far 0 71 0 - 5.7-7.0 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2091 from cnoeabs.peaks (8.57, 1.67, 31.76 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB VAL 71 OK 100 100 100 100 2.0-2.2 6741=100, 2097/2.1=74...(27) Violated in 0 structures by 0.00 A. Peak 2092 from cnoeabs.peaks (8.30, 0.24, 22.24 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.5 6730=99, 6729/2.1=50...(29) H LEU 39 - QG2 VAL 71 far 0 68 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2093 from cnoeabs.peaks (2.97, 0.24, 22.24 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.2-2.4 2080=80, 2081/2.1=52...(23) HB3 PHE 67 - QG2 VAL 71 far 0 83 0 - 4.1-4.8 HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 2094 from cnoeabs.peaks (1.67, 0.24, 22.24 ppm; 2.85 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG2 VAL 71 far 0 100 0 - 4.5-5.1 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 6.4-9.7 HG2 ARG 124 - QG2 VAL 71 far 0 100 0 - 6.5-8.9 HG LEU 26 - QG2 VAL 71 far 0 76 0 - 7.8-11.0 HG LEU 97 - QG2 VAL 71 far 0 87 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (0.24, 0.24, 22.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG2 VAL 71 OK 100 100 - 100 Peak 2096 from cnoeabs.peaks (0.58, 0.24, 22.24 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 71 + QG2 VAL 71 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 6.9-7.5 QD1 ILE 56 - QG2 VAL 71 far 0 92 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (8.57, 0.24, 22.24 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.6-3.7 6742=79, 2103/2.1=65...(33) H ASP 40 - QG2 VAL 71 far 0 100 0 - 9.3-10.7 Violated in 20 structures by 0.27 A. Peak 2098 from cnoeabs.peaks (8.30, 0.58, 20.44 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.7-3.8 6731=100, 2092/2.1=83...(25) H LEU 39 - QG1 VAL 71 far 0 68 0 - 9.6-11.1 Violated in 20 structures by 0.29 A. Peak 2099 from cnoeabs.peaks (2.97, 0.58, 20.44 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.3-2.5 2081=100, 2093/2.1=72...(23) HB2 ASP 30 - QG1 VAL 71 far 0 99 0 - 5.7-8.6 HB3 PHE 67 - QG1 VAL 71 far 0 83 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (1.67, 0.58, 20.44 ppm; 3.04 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG1 VAL 71 far 0 100 0 - 4.8-5.4 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 6.9-9.8 HG2 ARG 124 - QG1 VAL 71 far 0 100 0 - 7.3-9.3 HD2 LYS 93 - QG1 VAL 71 far 0 96 0 - 9.8-12.2 HG LEU 97 - QG1 VAL 71 far 0 87 0 - 9.9-13.2 HD3 LYS 93 - QG1 VAL 71 far 0 92 0 - 10.0-13.2 HG LEU 26 - QG1 VAL 71 far 0 76 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (0.24, 0.58, 20.44 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG1 VAL 71 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (0.58, 0.58, 20.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 71 + QG1 VAL 71 OK 100 100 - 100 Peak 2103 from cnoeabs.peaks (8.57, 0.58, 20.44 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + QG1 VAL 71 OK 100 100 100 100 2.6-3.0 6743=99, 2097/2.1=69...(31) Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (8.57, 3.85, 57.42 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HA LEU 72 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (3.85, 3.85, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 72 + HA LEU 72 OK 100 100 - 100 Peak 2106 from cnoeabs.peaks (1.17, 3.85, 57.42 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.5-2.7 3.0=100 HG2 LYS 76 + HA LEU 72 OK 86 100 95 91 3.4-4.7 8979/8990=38...(14) QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.3-6.7 QG2 THR 92 - HA LEU 72 far 0 96 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (1.81, 3.85, 57.42 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 72 + HA LEU 72 OK 73 73 100 100 3.1-3.7 3.7=100 HB3 MET 68 - HA LEU 72 far 0 92 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (1.78, 3.85, 57.42 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HA LEU 72 OK 100 100 100 100 3.1-3.7 3.7=100 HB3 LEU 72 + HA LEU 72 OK 73 73 100 100 2.9-3.0 3.0=100 HG LEU 95 - HA LEU 72 far 0 68 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (0.76, 3.85, 57.42 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 1.9-3.1 3.9=59, 2141/2.9=54...(28) QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.8-3.9 3.8=66, 2149/2.9=51...(31) QG2 VAL 73 - HA LEU 72 far 0 99 0 - 5.0-5.3 QD2 LEU 95 - HA LEU 72 far 0 90 0 - 5.6-8.1 QG2 THR 74 - HA LEU 72 far 0 78 0 - 6.0-6.4 QD2 LEU 126 - HA LEU 72 far 0 60 0 - 8.0-10.7 QD1 LEU 108 - HA LEU 72 far 0 92 0 - 8.0-9.5 QD1 LEU 79 - HA LEU 72 far 0 83 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (0.76, 3.85, 57.42 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.8-3.9 3.8=66, 2149/2.9=51...(31) QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 1.9-3.1 3.9=59, 2141/2.9=54...(28) QG2 VAL 73 - HA LEU 72 far 0 100 0 - 5.0-5.3 QD2 LEU 95 - HA LEU 72 far 0 83 0 - 5.6-8.1 QG2 THR 74 - HA LEU 72 far 0 68 0 - 6.0-6.4 QD2 LEU 108 - HA LEU 72 far 0 65 0 - 7.9-9.7 QD1 LEU 108 - HA LEU 72 far 0 97 0 - 8.0-9.5 QD1 LEU 79 - HA LEU 72 far 0 73 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (8.00, 3.85, 57.42 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA LEU 72 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2112 from cnoeabs.peaks (8.41, 3.85, 57.42 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA LEU 72 OK 100 100 100 100 3.2-3.8 6787=100, 6796/2216=85...(15) Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (2.12, 3.85, 57.42 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 2.2-4.3 1.8/2216=93...(19) HB VAL 73 - HA LEU 72 far 0 100 0 - 5.6-5.7 HG2 GLU 81 - HA LEU 72 far 0 85 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.98, 3.85, 57.42 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HA LEU 72 OK 100 100 100 100 2.4-4.2 2216=100, 1.8/2113=73...(18) HB3 GLU 90 - HA LEU 72 far 0 60 0 - 5.3-6.7 Violated in 5 structures by 0.03 A. Peak 2116 from cnoeabs.peaks (8.57, 1.17, 42.88 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.5-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (3.85, 1.17, 42.88 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.5-2.7 3.0=100 HA MET 68 - HB2 LEU 72 far 0 99 0 - 6.4-7.0 HA LEU 66 - HB2 LEU 72 far 0 71 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (1.17, 1.17, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 72 + HB2 LEU 72 OK 100 100 - 100 Peak 2119 from cnoeabs.peaks (1.81, 1.17, 42.88 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 + HB2 LEU 72 OK 73 73 100 100 2.3-3.0 3.0=100 HB3 MET 68 - HB2 LEU 72 far 0 92 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (1.78, 1.17, 42.88 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 72 + HB2 LEU 72 OK 73 73 100 100 1.8-1.8 1.8=100 HG LEU 95 - HB2 LEU 72 far 0 68 0 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (0.76, 1.17, 42.88 ppm; 3.79 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.6 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 97 99 100 98 3.8-4.4 2179/6759=59...(17) QD2 LEU 95 - HB2 LEU 72 far 9 90 10 - 4.3-7.1 QD1 LEU 108 - HB2 LEU 72 far 0 92 0 - 6.0-7.5 QG2 THR 74 - HB2 LEU 72 far 0 78 0 - 6.7-7.4 QD1 LEU 79 - HB2 LEU 72 far 0 83 0 - 7.2-10.1 QD2 LEU 126 - HB2 LEU 72 far 0 60 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (0.76, 1.17, 42.88 ppm; 3.79 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.6 3.1=100 QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 98 100 100 98 3.8-4.4 2179/6759=60...(17) QD2 LEU 95 - HB2 LEU 72 far 8 83 10 - 4.3-7.1 QD2 LEU 108 - HB2 LEU 72 far 0 65 0 - 5.8-7.9 QD1 LEU 108 - HB2 LEU 72 far 0 97 0 - 6.0-7.5 QG2 THR 74 - HB2 LEU 72 far 0 68 0 - 6.7-7.4 QD1 LEU 79 - HB2 LEU 72 far 0 73 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (8.57, 1.81, 42.88 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.2-2.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (3.85, 1.81, 42.88 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HA MET 68 + HB3 LEU 72 OK 99 99 100 100 4.7-5.4 6719/8495=72...(18) HA LEU 66 - HB3 LEU 72 far 0 71 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (1.17, 1.81, 42.88 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB3 LEU 72 OK 93 100 100 93 3.9-4.3 9876/3.4=41...(17) HG2 LYS 76 - HB3 LEU 72 far 15 100 15 - 4.5-6.5 QG2 THR 92 - HB3 LEU 72 far 0 96 0 - 6.4-6.9 HB3 LEU 108 - HB3 LEU 72 far 0 83 0 - 7.3-9.4 HG LEU 64 - HB3 LEU 72 far 0 63 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2128 from cnoeabs.peaks (1.81, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 72 + HB3 LEU 72 OK 100 100 - 100 Peak 2129 from cnoeabs.peaks (1.78, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 LEU 72 + HB3 LEU 72 OK 73 73 - 100 Reference assignment not found: HG LEU 72 - HB3 LEU 72 Peak 2130 from cnoeabs.peaks (0.76, 1.81, 42.88 ppm; 3.96 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 97 99 100 98 3.6-3.9 9925/3.4=52, 2179/4.4=50...(13) QD2 LEU 95 + HB3 LEU 72 OK 38 90 65 65 3.3-6.1 8424/1994=10...(20) QD1 LEU 108 - HB3 LEU 72 far 0 92 0 - 5.7-7.4 QG2 THR 74 - HB3 LEU 72 far 0 78 0 - 6.4-6.9 QD1 LEU 79 - HB3 LEU 72 far 0 83 0 - 7.3-10.4 QD2 LEU 126 - HB3 LEU 72 far 0 60 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (0.76, 1.81, 42.88 ppm; 3.96 A): 4 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 98 100 100 98 3.6-3.9 9925/3.4=52, 2179/4.4=50...(13) QD2 LEU 95 + HB3 LEU 72 OK 35 83 65 64 3.3-6.1 8424/1994=10...(20) QD2 LEU 108 - HB3 LEU 72 far 0 65 0 - 5.6-7.3 QD1 LEU 108 - HB3 LEU 72 far 0 97 0 - 5.7-7.4 QG2 THR 74 - HB3 LEU 72 far 0 68 0 - 6.4-6.9 QD1 LEU 79 - HB3 LEU 72 far 0 73 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (8.57, 1.78, 27.00 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HG LEU 72 OK 100 100 100 100 2.3-4.2 2141/2.1=99, 2149/2.1=97...(43) H ASP 40 + HG LEU 39 OK 56 56 100 100 4.3-4.5 6282/2.1=89, 6279/3.0=83...(10) Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (3.85, 1.78, 27.00 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 3.1-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 98 99 100 99 3.9-6.6 9874/5.3=80, 2126/3.0=49...(13) HA LYS 36 + HG LEU 39 OK 41 41 100 100 4.2-4.6 9790/2.1=92, ~11242=73...(18) HA LEU 66 + HG LEU 39 OK 34 34 100 100 6.7-7.2 8117/2.1=88, ~11496=88...(18) HA MET 68 - HG LEU 39 far 6 55 10 - 7.5-8.8 HA LEU 66 - HG LEU 72 far 0 71 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.17, 1.78, 27.00 ppm; 4.43 A): 4 out of 8 assignments used, quality = 1.00: * HB2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 69 + HG LEU 72 OK 65 100 70 92 5.0-5.7 9876/5.3=37...(14) QD1 LEU 26 + HG LEU 39 OK 45 50 90 100 3.9-6.4 10907/2.1=71, ~8121=64...(23) HG2 LYS 76 + HG LEU 72 OK 23 100 30 78 4.8-6.5 2106/3.7=31...(11) QG2 THR 92 - HG LEU 72 far 0 96 0 - 6.0-7.8 HB3 LEU 108 - HG LEU 72 far 0 83 0 - 8.4-10.7 QD1 LEU 69 - HG LEU 39 far 0 57 0 - 9.1-10.0 HG LEU 64 - HG LEU 39 far 0 29 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2136 from cnoeabs.peaks (1.81, 1.78, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HG LEU 72 + HG LEU 72 OK 73 73 - 100 Reference assignment not found: HB3 LEU 72 - HG LEU 72 Peak 2137 from cnoeabs.peaks (1.78, 1.78, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 72 + HG LEU 72 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 51 51 - 100 Peak 2138 from cnoeabs.peaks (0.76, 1.78, 27.00 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 - HG LEU 72 poor 17 90 55 34 3.1-6.4 2130/3.0=6, ~3132=5...(13) QG2 VAL 73 - HG LEU 72 far 0 99 0 - 5.5-5.8 QD1 LEU 108 - HG LEU 72 far 0 92 0 - 6.0-8.1 QG2 THR 74 - HG LEU 72 far 0 78 0 - 7.5-8.8 QD2 LEU 95 - HG LEU 39 far 0 46 0 - 8.5-9.8 QD1 LEU 79 - HG LEU 72 far 0 83 0 - 8.9-11.9 QD2 LEU 72 - HG LEU 39 far 0 57 0 - 9.5-11.6 QG2 THR 74 - HG LEU 39 far 0 38 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (0.76, 1.78, 27.00 ppm; 3.73 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 - HG LEU 72 poor 19 83 55 42 3.1-6.4 2130/3.0=7, ~3132=7...(13) QG2 VAL 73 - HG LEU 72 far 0 100 0 - 5.5-5.8 QD1 LEU 108 - HG LEU 72 far 0 97 0 - 6.0-8.1 QD2 LEU 108 - HG LEU 72 far 0 65 0 - 6.1-8.0 QG2 THR 74 - HG LEU 72 far 0 68 0 - 7.5-8.8 QD2 LEU 95 - HG LEU 39 far 0 41 0 - 8.5-9.8 QD1 LEU 79 - HG LEU 72 far 0 73 0 - 8.9-11.9 QD2 LEU 72 - HG LEU 39 far 0 57 0 - 9.5-11.6 QG2 THR 74 - HG LEU 39 far 0 32 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2140 from cnoeabs.peaks (8.00, 1.78, 27.00 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HG LEU 72 OK 100 100 100 100 4.6-5.5 2148/2.1=96, 6759/3.0=93...(21) Violated in 5 structures by 0.08 A. Peak 2141 from cnoeabs.peaks (8.57, 0.76, 22.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QD2 LEU 72 OK 100 100 100 100 1.8-3.4 2141=70, 2149/2.1=60...(38) H LEU 72 - QD2 LEU 95 far 0 45 0 - 4.2-6.4 Violated in 1 structures by 0.01 A. Peak 2142 from cnoeabs.peaks (3.85, 0.76, 22.25 ppm; 2.62 A): 2 out of 7 assignments used, quality = 0.99: * HA LEU 72 + QD2 LEU 72 OK 97 100 100 97 1.9-3.1 2.9/2141=34, 3.9=30...(28) HA MET 68 + QD2 LEU 72 OK 74 99 85 88 3.0-5.1 8506/8516=27, 2142=25...(16) HA MET 68 - QD2 LEU 95 far 0 43 0 - 3.6-4.5 HA LEU 66 - QD2 LEU 95 far 0 26 0 - 4.1-6.0 HA LEU 72 - QD2 LEU 95 far 0 45 0 - 5.6-8.1 HA LEU 66 - QD2 LEU 72 far 0 71 0 - 7.3-9.6 HA ALA 104 - QD2 LEU 95 far 0 42 0 - 8.0-10.2 Violated in 11 structures by 0.08 A. Peak 2143 from cnoeabs.peaks (1.17, 0.76, 22.25 ppm; 2.88 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 72 + QD2 LEU 72 OK 99 100 100 99 2.4-3.2 3.2=74, 3.4/2141=35...(39) QD1 LEU 69 + QD2 LEU 95 OK 43 45 100 97 1.8-3.7 9074/2.1=29, 2143=28...(34) QG2 THR 92 - QD2 LEU 95 far 0 40 0 - 4.0-5.7 HG LEU 64 - QD2 LEU 95 far 0 22 0 - 4.0-6.2 QD1 LEU 69 - QD2 LEU 72 far 0 100 0 - 4.0-5.7 HB2 LEU 72 - QD2 LEU 95 far 0 45 0 - 4.3-7.1 HG2 LYS 76 - QD2 LEU 72 far 0 100 0 - 4.4-6.6 QD1 LEU 26 - QD2 LEU 95 far 0 39 0 - 4.7-7.6 HB3 LEU 108 - QD2 LEU 95 far 0 32 0 - 5.8-8.4 QG2 THR 92 - QD2 LEU 72 far 0 96 0 - 6.0-6.9 HG2 LYS 76 - QD2 LEU 95 far 0 45 0 - 7.2-10.6 HB3 LEU 108 - QD2 LEU 72 far 0 83 0 - 7.8-9.8 QD1 LEU 26 - QD2 LEU 72 far 0 95 0 - 8.4-11.2 HG LEU 64 - QD2 LEU 72 far 0 63 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (1.81, 0.76, 22.25 ppm; 3.08 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.0-3.2 3.2=90, 1.8/2143=52...(38) HG LEU 72 + QD2 LEU 72 OK 73 73 100 100 2.1-2.1 2.1=100 HB3 MET 68 + QD2 LEU 95 OK 36 37 100 99 1.8-2.3 2.9/8427=48, 2.9/8428=45...(27) HB3 MET 68 - QD2 LEU 72 poor 18 92 20 - 3.8-6.2 HG LEU 72 - QD2 LEU 95 poor 12 27 45 - 3.1-6.4 HB3 LEU 72 - QD2 LEU 95 poor 8 45 45 39 3.3-6.1 1994/8424=7, 2130=6...(11) HG2 PRO 57 - QD2 LEU 95 far 0 26 0 - 6.5-10.1 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (1.78, 0.76, 22.25 ppm; 2.53 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 72 OK 72 73 100 98 2.0-3.2 3.2=50, 1.8/2143=36...(37) HG LEU 95 + QD2 LEU 95 OK 25 25 100 100 2.1-2.1 2.1=100 HG LEU 95 - QD2 LEU 72 poor 7 68 35 28 2.7-5.3 7118/7119=5, 3148=5...(13) HG LEU 72 - QD2 LEU 95 far 4 45 10 - 3.1-6.4 HB3 LEU 72 - QD2 LEU 95 far 3 27 10 - 3.3-6.1 HB3 MET 59 - QD2 LEU 95 far 0 43 0 - 5.4-8.3 HG2 PRO 57 - QD2 LEU 95 far 0 45 0 - 6.5-10.1 HB3 ARG 35 - QD2 LEU 95 far 0 35 0 - 7.9-10.8 HG LEU 39 - QD2 LEU 95 far 0 40 0 - 8.5-9.8 HB3 ARG 35 - QD2 LEU 72 far 0 89 0 - 8.9-11.9 HG LEU 39 - QD2 LEU 72 far 0 96 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (0.76, 0.76, 22.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 36 36 - 100 Peak 2147 from cnoeabs.peaks (0.76, 0.76, 22.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 32 32 - 100 Reference assignment not found: QD1 LEU 72 - QD2 LEU 72 Peak 2148 from cnoeabs.peaks (8.00, 0.76, 22.25 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 3.9-4.7 3.0/2141=72, 6759/3.2=64...(26) H VAL 73 - QD2 LEU 95 far 0 45 0 - 4.9-7.9 Violated in 17 structures by 0.13 A. Peak 2149 from cnoeabs.peaks (8.57, 0.76, 26.47 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.2-3.6 2141/2.1=70, 6749=50...(39) H LEU 72 - QD1 LEU 108 far 0 89 0 - 7.2-9.0 H LYS 85 - QD1 LEU 108 far 0 86 0 - 9.1-11.0 Violated in 19 structures by 0.11 A. Peak 2150 from cnoeabs.peaks (3.85, 0.76, 26.47 ppm; 3.44 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.8-3.9 3.8=75, 2.9/2149=56...(31) HA ALA 104 + QD1 LEU 108 OK 79 85 95 99 3.1-4.8 2.1/9196=69...(16) HA MET 68 - QD1 LEU 72 far 0 99 0 - 4.5-5.9 HA LEU 66 - QD1 LEU 108 far 0 57 0 - 6.8-8.8 HA MET 68 - QD1 LEU 108 far 0 86 0 - 7.7-10.0 HA LEU 66 - QD1 LEU 72 far 0 71 0 - 7.9-10.1 HA LEU 72 - QD1 LEU 108 far 0 89 0 - 8.0-9.5 HB2 SER 100 - QD1 LEU 108 far 0 72 0 - 8.2-11.6 HA ALA 104 - QD1 LEU 72 far 0 98 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (1.17, 0.76, 26.47 ppm; 2.90 A): 5 out of 14 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.4-2.6 3.1=79, 2143/2.1=42...(38) QG2 THR 92 + QD1 LEU 108 OK 81 81 100 99 1.6-1.8 9028=58, 9197/9196=42...(27) QD1 LEU 69 + QD1 LEU 108 OK 72 89 90 90 2.2-3.9 8473/2.1=28...(21) HB3 LEU 108 + QD1 LEU 108 OK 67 68 100 99 1.9-3.0 3.2=76, 1.8/3511=57...(22) HG2 LYS 76 + QD1 LEU 72 OK 61 100 75 81 3.1-6.0 8979/8541=28...(14) QD1 LEU 69 - QD1 LEU 72 far 5 100 5 - 3.7-6.1 QG2 THR 92 - QD1 LEU 72 far 0 96 0 - 5.0-7.5 HG LEU 64 - QD1 LEU 108 far 0 50 0 - 5.9-8.3 HB2 LEU 72 - QD1 LEU 108 far 0 89 0 - 6.0-7.5 HB3 LEU 108 - QD1 LEU 72 far 0 83 0 - 7.6-10.7 QD1 LEU 26 - QD1 LEU 108 far 0 80 0 - 7.7-11.0 HG2 LYS 76 - QD1 LEU 108 far 0 89 0 - 8.0-10.3 HG LEU 64 - QD1 LEU 72 far 0 63 0 - 8.7-11.5 QD1 LEU 26 - QD1 LEU 72 far 0 95 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (1.81, 0.76, 26.47 ppm; 3.24 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.2-3.2 3.1=100 HG LEU 72 + QD1 LEU 72 OK 73 73 100 100 2.1-2.1 2.1=100 HB3 MET 68 - QD1 LEU 72 far 0 92 0 - 4.3-7.2 HB3 LEU 72 - QD1 LEU 108 far 0 89 0 - 5.7-7.4 HB3 MET 68 - QD1 LEU 108 far 0 77 0 - 6.0-8.6 HG LEU 72 - QD1 LEU 108 far 0 59 0 - 6.0-8.1 HG2 PRO 57 - QD1 LEU 108 far 0 57 0 - 7.2-9.7 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 7.9-11.3 HB3 ARG 145 - QD1 LEU 108 far 0 73 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (1.78, 0.76, 26.47 ppm; 2.85 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD1 LEU 72 OK 73 73 100 99 2.2-3.2 3.1=75, 3.4/2149=32...(35) HG LEU 95 - QD1 LEU 72 far 3 68 5 - 2.9-6.9 HG LEU 95 - QD1 LEU 108 far 0 54 0 - 4.6-7.6 HB3 MET 59 - QD1 LEU 108 far 0 86 0 - 5.0-7.8 HB3 LEU 72 - QD1 LEU 108 far 0 59 0 - 5.7-7.4 HG LEU 72 - QD1 LEU 108 far 0 89 0 - 6.0-8.1 HG2 PRO 57 - QD1 LEU 108 far 0 89 0 - 7.2-9.7 HD3 LYS 86 - QD1 LEU 108 far 0 75 0 - 7.9-11.3 HB3 MET 59 - QD1 LEU 72 far 0 99 0 - 9.7-13.5 HB3 ARG 145 - QD1 LEU 108 far 0 86 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 2154 from cnoeabs.peaks (0.76, 0.76, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 77 77 - 100 Reference assignment not found: QD2 LEU 72 - QD1 LEU 72 Peak 2155 from cnoeabs.peaks (0.76, 0.76, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 82 82 - 100 Peak 2156 from cnoeabs.peaks (8.00, 0.76, 26.47 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 73 + QD1 LEU 72 OK 100 100 100 100 4.4-4.9 2148/2.1=87, 3.0/2149=84...(24) H ALA 104 + QD1 LEU 108 OK 79 89 90 99 4.8-6.3 2.9/9196=84...(10) H VAL 73 - QD1 LEU 108 far 0 89 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (8.00, 3.19, 65.90 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA VAL 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (3.19, 3.19, 65.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HA VAL 73 OK 100 100 - 100 Peak 2159 from cnoeabs.peaks (2.12, 3.19, 65.90 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + HA VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 75 - HA VAL 73 far 0 100 0 - 5.7-7.3 HG2 GLU 81 - HA VAL 73 far 0 81 0 - 6.3-9.1 Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (0.11, 3.19, 65.90 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HA VAL 73 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (0.76, 3.19, 65.90 ppm; 3.18 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HA VAL 73 OK 100 100 100 100 2.1-2.3 2180=98, 2.1/2174=64...(23) QD1 LEU 79 - HA VAL 73 far 0 68 0 - 4.6-7.0 QG2 THR 74 - HA VAL 73 far 0 63 0 - 4.7-4.9 QD1 LEU 72 - HA VAL 73 far 0 100 0 - 5.2-5.9 QD2 LEU 72 - HA VAL 73 far 0 99 0 - 5.7-6.0 QD2 LEU 108 - HA VAL 73 far 0 71 0 - 6.5-8.5 QD1 LEU 108 - HA VAL 73 far 0 98 0 - 6.6-7.9 QD2 LEU 95 - HA VAL 73 far 0 78 0 - 6.7-9.5 QD1 ILE 136 - HA VAL 73 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (6.79, 3.19, 65.90 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA VAL 73 OK 100 100 100 100 3.6-3.9 6802=100, 8823/8804=64...(20) QE TYR 112 + HA VAL 73 OK 59 99 60 99 4.7-5.6 8552/2174=46, ~8553=40...(15) Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (1.46, 3.19, 65.90 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.45: * HB2 LYS 76 + HA VAL 73 OK 45 100 45 99 4.8-5.5 6812/6802=60, 2249=58...(15) HG LEU 126 - HA VAL 73 far 0 100 0 - 6.5-10.3 Violated in 20 structures by 0.87 A. Peak 2165 from cnoeabs.peaks (1.86, 3.19, 65.90 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HA VAL 73 OK 100 100 100 100 3.2-4.1 1.8/2164=95...(18) HG LEU 69 + HA VAL 73 OK 65 100 65 100 5.7-6.3 8597/2161=87, ~8595=68...(22) HB3 LEU 126 - HA VAL 73 far 0 89 0 - 7.4-9.9 HB3 LYS 85 - HA VAL 73 far 0 100 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2166 from cnoeabs.peaks (4.33, 2.12, 30.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB VAL 73 OK 100 100 100 100 2.3-2.8 2060=100, 6754/6765=98...(14) HA3 GLY 77 - HB VAL 73 far 0 60 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (8.00, 2.12, 30.80 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HB VAL 73 OK 100 100 100 100 2.3-2.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (3.19, 2.12, 30.80 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + HB VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 ARG 124 - HB VAL 73 far 0 65 0 - 6.7-11.7 HB3 TYR 117 - HB VAL 73 far 0 63 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (2.12, 2.12, 30.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 73 + HB VAL 73 OK 100 100 - 100 Peak 2170 from cnoeabs.peaks (0.11, 2.12, 30.80 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (0.76, 2.12, 30.80 ppm; 3.87 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HB VAL 73 OK 61 63 100 97 2.9-3.3 9956/3.0=44, 9948/2.1=36...(15) QD1 LEU 79 + HB VAL 73 OK 53 68 80 96 4.0-6.8 ~8739=36, ~8591=30...(17) QD2 LEU 72 - HB VAL 73 far 0 99 0 - 5.8-6.7 QD2 LEU 95 - HB VAL 73 far 0 78 0 - 6.2-8.8 QD1 LEU 72 - HB VAL 73 far 0 100 0 - 6.3-6.6 QD2 LEU 108 - HB VAL 73 far 0 71 0 - 6.5-8.2 QD1 LEU 108 - HB VAL 73 far 0 98 0 - 7.4-8.3 QD1 ILE 136 - HB VAL 73 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (8.22, 2.12, 30.80 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HB VAL 73 OK 100 100 100 100 2.5-2.6 4.7=100 H GLY 125 - HB VAL 73 far 0 99 0 - 9.4-12.2 H ARG 124 - HB VAL 73 far 0 98 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (8.00, 0.11, 19.31 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG1 VAL 73 OK 100 100 100 100 3.7-3.8 6766=100, 2179/2.1=80...(26) Violated in 20 structures by 0.12 A. Peak 2174 from cnoeabs.peaks (3.19, 0.11, 19.31 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.4-2.5 3.2=98, 2161/2.1=64...(31) HD3 ARG 124 - QG1 VAL 73 far 0 65 0 - 5.4-9.7 HB3 TYR 117 - QG1 VAL 73 far 0 63 0 - 6.2-10.2 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (2.12, 0.11, 19.31 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 81 - QG1 VAL 73 far 0 81 0 - 5.3-7.5 HB2 GLU 75 - QG1 VAL 73 far 0 100 0 - 6.2-7.5 HG3 PRO 118 - QG1 VAL 73 far 0 87 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (0.11, 0.11, 19.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG1 VAL 73 OK 100 100 - 100 Peak 2177 from cnoeabs.peaks (0.76, 0.11, 19.31 ppm; 2.63 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 79 + QG1 VAL 73 OK 55 68 95 85 2.0-4.2 3.1/8591=22, 4.0/8715=21...(19) QG2 THR 74 + QG1 VAL 73 OK 54 63 100 86 2.2-2.7 9948=20, 4.0/6778=19...(18) QD2 LEU 108 - QG1 VAL 73 far 0 71 0 - 6.0-7.4 QD1 LEU 108 - QG1 VAL 73 far 0 98 0 - 6.3-7.2 QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 6.3-6.7 QD2 LEU 72 - QG1 VAL 73 far 0 99 0 - 6.4-6.7 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 6.6-8.1 QD2 LEU 95 - QG1 VAL 73 far 0 78 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (8.22, 0.11, 19.31 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + QG1 VAL 73 OK 100 100 100 100 2.8-3.1 6778=100, 2184/2.1=68...(27) H GLY 125 - QG1 VAL 73 far 0 99 0 - 7.2-9.5 H ARG 124 - QG1 VAL 73 far 0 98 0 - 7.8-9.4 H ILE 136 - QG1 VAL 73 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2179 from cnoeabs.peaks (8.00, 0.76, 23.82 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.2-2.8 6765/2.1=59, 6766/2.1=53...(23) Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (3.19, 0.76, 23.82 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 73 + QG2 VAL 73 OK 99 100 100 99 2.1-2.3 3.2=99 HB3 TYR 117 - QG2 VAL 73 far 0 63 0 - 7.1-11.1 HD3 ARG 124 - QG2 VAL 73 far 0 65 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (2.12, 0.76, 23.82 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 75 - QG2 VAL 73 far 0 100 0 - 6.3-7.9 HG2 GLU 81 - QG2 VAL 73 far 0 81 0 - 6.9-9.3 HG2 GLN 111 - QG2 VAL 73 far 0 97 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2182 from cnoeabs.peaks (0.11, 0.76, 23.82 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (0.76, 0.76, 23.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 73 + QG2 VAL 73 OK 100 100 - 100 Peak 2184 from cnoeabs.peaks (8.22, 0.76, 23.82 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 3.9-4.0 4.4=83, 6778/2.1=79...(22) H GLY 125 - QG2 VAL 73 far 0 99 0 - 9.6-11.9 H ARG 124 - QG2 VAL 73 far 0 98 0 - 9.8-11.6 H ILE 136 - QG2 VAL 73 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (8.22, 3.40, 66.33 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 125 - HA THR 74 far 0 99 0 - 6.4-9.2 H ARG 124 - HA THR 74 far 0 98 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 2186 from cnoeabs.peaks (3.40, 3.40, 66.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 Peak 2187 from cnoeabs.peaks (3.71, 3.40, 66.33 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 2.4-2.5 3.0=100 HA ILE 91 - HA THR 74 far 0 93 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (0.78, 3.40, 66.33 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + HA THR 74 OK 100 100 100 100 2.3-2.5 3.2=100 QD2 LEU 126 + HA THR 74 OK 58 99 60 98 2.8-5.5 2.1/9493=54, 2197=24...(30) QG2 VAL 73 - HA THR 74 far 0 63 0 - 5.3-5.4 QD1 LEU 79 - HA THR 74 far 0 100 0 - 6.1-7.6 QD1 LEU 72 - HA THR 74 far 0 68 0 - 7.1-9.0 QD2 LEU 72 - HA THR 74 far 0 78 0 - 7.7-8.2 QG1 VAL 80 - HA THR 74 far 0 95 0 - 8.2-8.8 QD2 LEU 95 - HA THR 74 far 0 99 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (8.41, 3.40, 66.33 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.4-3.5 3.6=100 H TYR 117 - HA THR 74 far 0 97 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (2.97, 3.71, 68.35 ppm; 6.02 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 4.9-5.3 8503/2.8=100...(11) HA VAL 82 - HB THR 74 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (8.22, 3.71, 68.35 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 3.6-3.6 4.0=100 H GLY 125 - HB THR 74 far 0 99 0 - 5.2-8.1 H ARG 124 - HB THR 74 far 0 98 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 2192 from cnoeabs.peaks (3.40, 3.71, 68.35 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (3.71, 3.71, 68.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2194 from cnoeabs.peaks (0.78, 3.71, 68.35 ppm; 3.18 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 + HB THR 74 OK 88 99 90 98 2.5-4.7 2.1/9492=51, 2198=37...(24) QG2 VAL 73 - HB THR 74 far 0 63 0 - 6.7-6.8 QD1 LEU 72 - HB THR 74 far 0 68 0 - 7.6-9.7 QD1 LEU 79 - HB THR 74 far 0 100 0 - 7.7-9.1 QD2 LEU 72 - HB THR 74 far 0 78 0 - 7.8-8.5 QG1 VAL 80 - HB THR 74 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (8.41, 3.71, 68.35 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 3.9-4.1 6792=100, 6793/2.1=96...(12) H TYR 117 - HB THR 74 far 0 97 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 2196 from cnoeabs.peaks (8.22, 0.78, 22.22 ppm; 2.97 A): 2 out of 14 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 99 100 100 99 2.1-2.4 6782=73, 8610/3.0=48...(20) H GLY 125 + QD2 LEU 126 OK 55 90 70 87 2.1-5.1 9489/2.1=29...(15) H ARG 124 - QD2 LEU 126 far 4 88 5 - 3.9-7.2 H GLY 125 - QG2 THR 74 far 0 99 0 - 4.3-6.9 H ILE 136 - QG1 VAL 80 far 0 58 0 - 4.8-5.8 H ARG 124 - QG2 THR 74 far 0 98 0 - 4.9-6.6 H THR 74 - QD2 LEU 126 far 0 92 0 - 5.1-7.6 H ILE 136 - QD1 LEU 79 far 0 87 0 - 5.2-7.4 H THR 74 - QD1 LEU 79 far 0 88 0 - 5.8-8.1 H THR 74 - QD2 LEU 95 far 0 63 0 - 7.2-9.8 H GLY 125 - QD1 LEU 79 far 0 85 0 - 8.9-11.6 H GLY 125 - QG1 VAL 80 far 0 57 0 - 9.3-11.0 H ARG 124 - QD1 LEU 79 far 0 84 0 - 9.4-11.3 H THR 74 - QG1 VAL 80 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (3.40, 0.78, 22.22 ppm; 3.21 A): 3 out of 11 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 100 100 100 100 2.3-2.5 3.2=100 HB3 TYR 112 + QD1 LEU 79 OK 76 84 95 95 2.4-4.6 2.7/9962=37...(18) HA THR 74 + QD2 LEU 126 OK 55 92 60 98 2.8-5.5 9493/2.1=54, 2188=37...(30) HA THR 74 - QD1 LEU 79 far 0 88 0 - 6.1-7.6 HB3 TYR 112 - QD2 LEU 95 far 0 59 0 - 6.7-10.0 HD2 PRO 98 - QD2 LEU 95 far 0 41 0 - 6.7-8.7 HB3 TYR 112 - QG2 THR 74 far 0 98 0 - 7.3-8.3 HA THR 74 - QG1 VAL 80 far 0 60 0 - 8.2-8.8 HB3 TYR 112 - QD2 LEU 126 far 0 88 0 - 8.4-12.7 HB3 TYR 112 - QG1 VAL 80 far 0 56 0 - 9.0-11.0 HA THR 74 - QD2 LEU 95 far 0 63 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (3.71, 0.78, 22.22 ppm; 2.81 A): 2 out of 13 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 74 + QD2 LEU 126 OK 66 92 75 95 2.5-4.7 9492/2.1=39, 2194=34...(23) HA ILE 91 - QD2 LEU 95 poor 12 54 50 46 3.4-6.4 8962=8, 8964/8468=8...(13) HA LEU 108 - QD1 LEU 79 far 0 86 0 - 5.7-8.7 HA LEU 108 - QD2 LEU 95 far 0 61 0 - 5.9-7.8 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 6.2-7.2 HA ILE 136 - QG1 VAL 80 far 0 57 0 - 6.3-7.4 HB THR 74 - QD1 LEU 79 far 0 88 0 - 7.7-9.1 HA ILE 91 - QD1 LEU 79 far 0 77 0 - 7.8-10.7 HA THR 107 - QD1 LEU 79 far 0 87 0 - 8.1-10.2 HA ILE 91 - QG2 THR 74 far 0 93 0 - 8.2-8.6 HA THR 107 - QD2 LEU 95 far 0 62 0 - 9.6-11.4 HB THR 74 - QG1 VAL 80 far 0 60 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (0.78, 0.78, 22.22 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 88 88 - 100 QD2 LEU 95 + QD2 LEU 95 OK 61 61 - 100 QG1 VAL 80 + QG1 VAL 80 OK 52 52 - 100 Peak 2200 from cnoeabs.peaks (8.41, 0.78, 22.22 ppm; 3.58 A): 1 out of 9 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 3.8-4.0 6793=100, 6790/2196=60...(12) H GLU 75 - QD2 LEU 126 far 0 92 0 - 5.0-7.6 H TYR 117 - QG2 THR 74 far 0 97 0 - 5.9-9.4 H TYR 117 - QD1 LEU 79 far 0 82 0 - 6.2-8.1 H TYR 117 - QD2 LEU 126 far 0 86 0 - 6.6-12.8 H GLU 75 - QD1 LEU 79 far 0 88 0 - 7.5-9.6 H GLU 75 - QD2 LEU 95 far 0 63 0 - 7.7-10.4 H GLY 31 - QD2 LEU 95 far 0 57 0 - 8.0-10.5 H LYS 61 - QD2 LEU 95 far 0 55 0 - 9.6-12.1 Violated in 20 structures by 0.38 A. Peak 2201 from cnoeabs.peaks (8.41, 3.98, 59.14 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (3.98, 3.98, 59.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2203 from cnoeabs.peaks (2.12, 3.98, 59.14 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-2.7 3.0=100 HB VAL 73 - HA GLU 75 far 0 100 0 - 7.4-7.5 HG2 GLU 81 - HA GLU 75 far 0 85 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (1.98, 3.98, 59.14 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 75 + HA GLU 75 OK 99 100 100 99 2.3-2.7 3.0=99 HB3 ARG 124 - HA GLU 75 far 0 100 0 - 8.4-10.4 HB3 GLU 90 - HA GLU 75 far 0 60 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (2.20, 3.98, 59.14 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.4-3.6 2225=100, 1.8/2232=81...(19) Violated in 7 structures by 0.05 A. Peak 2206 from cnoeabs.peaks (2.29, 3.98, 59.14 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 3.9-4.0 2232=100, 1.8/2225=80...(20) HG3 GLU 81 - HA GLU 75 far 0 100 0 - 8.3-10.5 HG3 GLU 120 - HA GLU 75 far 0 68 0 - 8.6-12.2 HG2 GLU 120 - HA GLU 75 far 0 97 0 - 8.7-12.4 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.4-12.3 Violated in 20 structures by 0.57 A. Peak 2207 from cnoeabs.peaks (6.79, 3.98, 59.14 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA GLU 75 OK 100 100 100 100 3.5-3.5 3.6=100 QE TYR 112 - HA GLU 75 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2208 from cnoeabs.peaks (3.85, 2.12, 28.78 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 72 + HB2 GLU 75 OK 100 100 100 100 2.2-4.3 2216/1.8=77, 2113=76...(19) HD2 PRO 118 + HG3 PRO 118 OK 52 52 100 100 2.3-2.7 2.3=100 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.3-9.2 HA3 GLY 50 - HG3 PRO 118 far 0 38 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (8.41, 2.12, 28.78 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.1-3.6 6795=100, 6796/1.8=71...(24) H TYR 117 - HG3 PRO 118 lone 1 65 35 5 3.5-4.5 10478/10689=5 Violated in 4 structures by 0.10 A. Peak 2210 from cnoeabs.peaks (3.98, 2.12, 28.78 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.7 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 50 0 - 6.1-8.8 HA MET 113 - HG3 PRO 118 far 0 50 0 - 6.3-8.1 HA3 GLY 94 - HB2 GLU 75 far 0 81 0 - 7.3-9.6 HA GLU 122 - HG3 PRO 118 far 0 50 0 - 7.5-9.1 HA LEU 69 - HB2 GLU 75 far 0 83 0 - 7.6-9.7 HA LYS 48 - HG3 PRO 118 far 0 45 0 - 9.3-10.8 HB3 SER 127 - HG3 PRO 118 far 0 66 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (2.12, 2.12, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG3 PRO 118 + HG3 PRO 118 OK 59 59 - 100 Peak 2212 from cnoeabs.peaks (1.98, 2.12, 28.78 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 122 - HG3 PRO 118 far 0 38 0 - 5.2-9.3 HB3 GLU 90 - HB2 GLU 75 far 0 60 0 - 7.2-8.7 QE MET 113 - HG3 PRO 118 far 0 59 0 - 7.9-10.1 HB3 ARG 124 - HB2 GLU 75 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (2.20, 2.12, 28.78 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 46 + HG3 PRO 118 OK 36 71 90 57 3.6-5.6 1084/10689=17, ~11504=14...(13) HB2 MET 113 - HG3 PRO 118 far 0 71 0 - 7.4-10.1 HG2 PRO 129 - HG3 PRO 118 far 0 50 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (2.29, 2.12, 28.78 ppm; 2.98 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 120 - HG3 PRO 118 far 0 66 0 - 6.3-10.6 HB3 MET 113 - HG3 PRO 118 far 0 56 0 - 7.1-9.2 HG3 GLU 120 - HG3 PRO 118 far 0 41 0 - 7.7-10.8 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 8.4-11.1 HG2 GLU 120 - HB2 GLU 75 far 0 97 0 - 8.9-13.2 HG3 GLU 81 - HB2 GLU 75 far 0 100 0 - 9.0-12.0 HG3 GLU 120 - HB2 GLU 75 far 0 68 0 - 9.1-12.9 Violated in 4 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (6.79, 2.12, 28.78 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HB2 GLU 75 OK 100 100 100 100 3.5-4.1 6807=100, 6808/1.8=80...(19) QE TYR 112 - HG3 PRO 118 far 0 68 0 - 7.4-9.6 QE TYR 112 - HB2 GLU 75 far 0 99 0 - 7.7-10.0 QD PHE 67 - HB2 GLU 75 far 0 57 0 - 8.5-10.5 Violated in 6 structures by 0.07 A. Peak 2216 from cnoeabs.peaks (3.85, 1.98, 28.78 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 2.4-4.2 2114=76, 2113/1.8=61...(18) HA MET 68 - HB3 GLU 75 far 0 99 0 - 7.6-9.3 Violated in 10 structures by 0.15 A. Peak 2217 from cnoeabs.peaks (8.41, 1.98, 28.78 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.6 6796=100, 6795/1.8=76...(20) Violated in 16 structures by 0.37 A. Peak 2218 from cnoeabs.peaks (3.98, 1.98, 28.78 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-2.7 2204=92, 6794/6796=48...(26) HA LEU 69 - HB3 GLU 75 far 0 83 0 - 7.9-10.0 HA3 GLY 94 - HB3 GLU 75 far 0 81 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (2.12, 1.98, 28.78 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HB3 GLU 75 far 0 100 0 - 6.3-8.1 HG2 GLU 81 - HB3 GLU 75 far 0 85 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (1.98, 1.98, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 2221 from cnoeabs.peaks (2.20, 1.98, 28.78 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.5-3.0 2227=100, 1.8/2222=67...(22) Violated in 4 structures by 0.01 A. Peak 2222 from cnoeabs.peaks (2.29, 1.98, 28.78 ppm; 2.97 A): 1 out of 5 assignments used, quality = 0.99: * HG3 GLU 75 + HB3 GLU 75 OK 99 100 100 99 2.3-3.0 3.0=99 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 8.2-11.4 HG2 GLU 120 - HB3 GLU 75 far 0 97 0 - 9.2-14.3 HG3 GLU 81 - HB3 GLU 75 far 0 100 0 - 9.7-12.3 HG3 GLU 120 - HB3 GLU 75 far 0 68 0 - 10.0-14.0 Violated in 8 structures by 0.01 A. Peak 2223 from cnoeabs.peaks (6.79, 1.98, 28.78 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HB3 GLU 75 OK 100 100 100 100 3.4-4.2 6808=100, 6807/1.8=73...(20) QE TYR 112 - HB3 GLU 75 far 0 99 0 - 7.9-10.1 QD PHE 67 - HB3 GLU 75 far 0 57 0 - 8.6-10.6 Violated in 17 structures by 0.44 A. Peak 2224 from cnoeabs.peaks (8.41, 2.20, 36.56 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.4-3.9 6797=82, 2231/1.8=71...(19) Violated in 20 structures by 0.40 A. Peak 2225 from cnoeabs.peaks (3.98, 2.20, 36.56 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.4-3.6 2205=75, 2232/1.8=68...(19) HA3 GLY 94 - HG2 GLU 75 far 0 81 0 - 7.8-9.5 HA LEU 69 - HG2 GLU 75 far 0 83 0 - 8.7-9.5 Violated in 20 structures by 0.41 A. Peak 2226 from cnoeabs.peaks (2.12, 2.20, 36.56 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 81 - HG2 GLU 75 far 0 85 0 - 7.1-10.5 HB VAL 73 - HG2 GLU 75 far 0 100 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (1.98, 2.20, 36.56 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.5-3.0 2221=82, 2222/1.8=59...(21) HB3 GLU 90 - HG2 GLU 75 far 0 60 0 - 5.3-7.0 Violated in 4 structures by 0.04 A. Peak 2228 from cnoeabs.peaks (2.20, 2.20, 36.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 Peak 2229 from cnoeabs.peaks (2.29, 2.20, 36.56 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HG2 GLU 75 far 0 90 0 - 6.0-9.1 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (6.79, 2.20, 36.56 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.1-2.7 2237/1.8=82...(18) QE TYR 112 - HG2 GLU 75 far 0 99 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (8.41, 2.29, 36.56 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.5-3.1 6798=99, 2224/1.8=69...(24) H TYR 117 - HG2 GLU 120 far 4 74 5 - 3.9-8.3 H GLU 75 - HG2 GLU 120 far 0 80 0 - 7.0-11.1 H GLU 75 - HG2 GLU 90 far 0 39 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (3.98, 2.29, 36.56 ppm; 3.07 A): 1 out of 17 assignments used, quality = 0.60: * HA GLU 75 + HG3 GLU 75 OK 60 100 60 100 3.9-4.0 2206=79, 2225/1.8=69...(20) HB3 SER 127 - HG2 GLU 131 far 10 64 15 - 3.4-8.4 HB3 SER 127 - HG2 GLU 120 far 0 75 0 - 4.2-9.2 HB2 SER 138 - HG3 GLU 142 far 0 56 0 - 4.6-8.7 HA3 GLY 143 - HG3 GLU 142 far 0 74 0 - 5.5-7.0 HA MET 113 - HG2 GLU 120 far 0 58 0 - 5.7-10.2 HB3 SER 138 - HG3 GLU 142 far 0 56 0 - 6.0-10.1 HA3 GLY 94 - HG3 GLU 75 far 0 81 0 - 6.3-8.1 HA GLU 122 - HG2 GLU 120 far 0 58 0 - 6.8-9.4 HA LEU 69 - HG3 GLU 75 far 0 83 0 - 7.1-7.8 HA3 GLY 94 - HG2 GLU 90 far 0 26 0 - 7.7-8.9 HB3 SER 138 - HG2 GLU 131 far 0 50 0 - 8.3-11.2 HA LEU 69 - HG2 GLU 120 far 0 60 0 - 8.6-13.1 HA GLU 75 - HG2 GLU 120 far 0 80 0 - 8.7-12.4 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.4-12.3 HB2 SER 138 - HG2 GLU 131 far 0 50 0 - 9.5-12.5 HA PHE 106 - HG3 GLU 142 far 0 58 0 - 9.9-14.3 Violated in 20 structures by 0.87 A. Peak 2233 from cnoeabs.peaks (2.12, 2.29, 36.56 ppm; 2.85 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.0 2214=88, 1.8/2222=62...(25) HB3 GLU 142 + HG3 GLU 142 OK 48 48 100 100 2.7-3.0 3.0=86, 1.8/4843=56...(22) HB VAL 73 - HG2 GLU 120 far 0 80 0 - 4.9-9.0 HB VAL 73 - HG3 GLU 75 far 0 100 0 - 5.7-6.5 HG3 PRO 118 - HG2 GLU 120 far 0 67 0 - 6.3-10.6 HB3 GLN 133 - HG2 GLU 131 far 0 45 0 - 7.0-8.8 HG2 GLU 81 - HG3 GLU 75 far 0 85 0 - 7.8-11.2 HG2 GLU 81 - HG2 GLU 131 far 0 52 0 - 7.8-12.7 HB2 GLN 133 - HG2 GLU 131 far 0 46 0 - 7.9-9.6 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.4-11.1 HB2 GLU 75 - HG2 GLU 120 far 0 80 0 - 8.9-13.2 HG2 GLU 81 - HG2 GLU 90 far 0 28 0 - 9.0-12.7 HG2 GLU 81 - HG2 GLU 120 far 0 62 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (1.98, 2.29, 36.56 ppm; 2.81 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.0 2222=85, 2227/1.8=67...(25) HB2 GLU 142 + HG3 GLU 142 OK 72 72 100 99 2.3-2.9 3.0=82, 4833/4836=37...(19) HB3 ARG 124 - HG2 GLU 120 far 12 80 15 - 2.9-6.6 HB3 GLU 90 - HG3 GLU 75 far 0 60 0 - 4.8-6.9 QE MET 113 - HG2 GLU 120 far 0 67 0 - 5.7-10.9 HG3 GLU 122 - HG2 GLU 120 far 0 44 0 - 7.0-10.6 QE MET 113 - HG2 GLU 131 far 0 56 0 - 7.8-11.8 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.2-11.4 HB3 GLU 75 - HG2 GLU 120 far 0 80 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (2.20, 2.29, 36.56 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 5.8-12.3 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 6.0-9.1 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 6.7-9.7 HG2 PRO 129 - HG2 GLU 120 far 0 58 0 - 7.6-12.2 HB3 LYS 86 - HG3 GLU 142 far 0 61 0 - 8.6-13.0 HG2 PRO 129 - HG2 GLU 131 far 0 48 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2236 from cnoeabs.peaks (2.29, 2.29, 36.56 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 75 75 - 100 HG3 GLU 142 + HG3 GLU 142 OK 64 64 - 100 HG2 GLU 131 + HG2 GLU 131 OK 58 58 - 100 HG2 GLU 90 + HG2 GLU 90 OK 31 31 - 100 Peak 2237 from cnoeabs.peaks (6.79, 2.29, 36.56 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: * H LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.4-2.8 6799/2231=72, 6810=70...(23) QE TYR 112 - HG2 GLU 120 lone 1 77 60 1 3.1-7.0 H LYS 76 - HG2 GLU 90 far 0 39 0 - 6.9-9.4 QE TYR 112 - HG3 GLU 75 far 0 99 0 - 7.5-8.7 H LYS 76 - HG2 GLU 120 far 0 80 0 - 8.6-12.1 QD PHE 67 - HG3 GLU 75 far 0 57 0 - 9.3-10.5 HE21 GLN 133 - HG2 GLU 131 far 0 55 0 - 9.5-12.8 QD PHE 67 - HG2 GLU 120 far 0 39 0 - 9.6-13.5 QE TYR 112 - HG2 GLU 131 far 0 65 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2238 from cnoeabs.peaks (6.79, 4.15, 54.47 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA LYS 76 OK 100 100 100 100 2.8-2.9 3.0=100 QE TYR 112 - HA LYS 76 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (4.15, 4.15, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HA LYS 76 OK 100 100 - 100 Peak 2240 from cnoeabs.peaks (1.46, 4.15, 54.47 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 HG LEU 126 - HA LYS 76 far 0 100 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.86, 4.15, 54.47 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LYS 85 - HA LYS 76 far 0 100 0 - 6.9-8.9 HB3 LEU 126 - HA LYS 76 far 0 89 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 2242 from cnoeabs.peaks (1.16, 4.15, 54.47 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-3.4 2274=79, 1.8/2285=68...(24) HB2 LEU 72 - HA LYS 76 far 0 100 0 - 6.1-7.4 QD1 LEU 69 - HA LYS 76 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.3-3.9 2285=68, 1.8/2242=62...(25) HD2 LYS 76 + HA LYS 76 OK 95 100 95 100 1.8-4.3 2296=100, 1.8/2245=64...(31) HG3 LYS 85 - HA LYS 76 far 0 99 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 2244 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.3-3.9 2285=68, 1.8/2242=62...(25) * HD2 LYS 76 + HA LYS 76 OK 95 100 95 100 1.8-4.3 2296=100, 1.8/2245=64...(31) HG3 LYS 85 - HA LYS 76 far 0 97 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 2245 from cnoeabs.peaks (1.34, 4.15, 54.47 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.4-4.0 2307=97, 1.8/2296=79...(27) HG2 LYS 85 - HA LYS 76 far 0 73 0 - 7.3-9.0 HB VAL 82 - HA LYS 76 far 0 71 0 - 7.4-8.9 Violated in 11 structures by 0.09 A. Peak 2246 from cnoeabs.peaks (2.76, 4.15, 54.47 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.7-6.0 3.0/2296=97, 3.0/2245=95...(29) HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-5.5 3.0/2296=97, 3.0/2245=95...(29) HB3 ASN 84 - HA LYS 76 far 0 76 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (2.76, 4.15, 54.47 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-5.5 3.0/2296=97, 3.0/2245=95...(29) HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.7-6.0 3.0/2296=97, 3.0/2245=95...(29) HB3 ASN 84 - HA LYS 76 far 0 85 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2248 from cnoeabs.peaks (7.36, 4.15, 54.47 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA LYS 76 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (3.19, 1.46, 31.92 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + HB2 LYS 76 OK 100 100 100 100 4.8-5.5 2164=100, 6802/6812=79...(16) HD3 ARG 124 - HB3 LYS 123 poor 14 48 30 - 3.6-7.9 Violated in 13 structures by 0.09 A. Peak 2250 from cnoeabs.peaks (6.79, 1.46, 31.92 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.6-3.6 4.0=100 QE TYR 112 - HB3 LYS 123 far 0 80 0 - 8.1-12.7 QD PHE 67 - HB3 LYS 123 far 0 41 0 - 8.7-13.5 QE TYR 112 - HB2 LYS 76 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (4.15, 1.46, 31.92 ppm; 4.26 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 HA GLU 120 - HB3 LYS 123 poor 15 77 20 - 4.6-7.8 HA TRP 88 - HB2 LYS 76 far 0 87 0 - 6.2-8.4 HA PHE 38 - HB3 LYS 123 far 0 68 0 - 6.3-10.6 HA3 GLY 125 - HB3 LYS 123 far 0 83 0 - 7.0-9.0 HG1 THR 74 - HB2 LYS 76 far 0 87 0 - 8.1-8.8 HG1 THR 74 - HB3 LYS 123 far 0 66 0 - 8.6-12.9 HA LEU 126 - HB3 LYS 123 far 0 83 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (1.46, 1.46, 31.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HB2 LYS 76 OK 100 100 - 100 HB3 LYS 123 + HB3 LYS 123 OK 81 81 - 100 Peak 2253 from cnoeabs.peaks (1.86, 1.46, 31.92 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB2 LYS 76 far 0 100 0 - 4.7-7.1 HB3 LEU 126 - HB2 LYS 76 far 0 89 0 - 8.5-10.7 HB3 LEU 126 - HB3 LYS 123 far 0 68 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (1.16, 1.46, 31.92 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 72 - HB2 LYS 76 far 0 100 0 - 5.9-6.9 QD1 LEU 69 - HB2 LYS 76 far 0 100 0 - 8.9-9.9 QG2 THR 92 - HB2 LYS 76 far 0 97 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 5 out of 7 assignments used, quality = 1.00: * HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.1-3.4 3.5=100 HB2 LYS 123 + HB3 LYS 123 OK 77 77 100 100 1.8-1.8 1.8=100 HB2 GLU 122 + HB3 LYS 123 OK 36 66 55 99 4.5-7.3 4071/3.9=40, ~11034=30...(26) HG3 LYS 85 + HB2 LYS 76 OK 24 99 30 82 3.9-5.9 10049/11145=24...(41) QB ALA 135 - HB2 LYS 76 far 0 100 0 - 9.5-10.3 HB3 LEU 79 - HB2 LYS 76 far 0 76 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2256 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 5 out of 7 assignments used, quality = 1.00: * HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.1-3.4 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LYS 123 + HB3 LYS 123 OK 72 72 100 100 1.8-1.8 1.8=100 HB2 GLU 122 + HB3 LYS 123 OK 32 59 55 99 4.5-7.3 4071/3.9=34, ~11034=30...(25) HG3 LYS 85 + HB2 LYS 76 OK 24 97 30 81 3.9-5.9 10049/11145=23...(41) QB ALA 135 - HB2 LYS 76 far 0 99 0 - 9.5-10.3 HB3 LEU 79 - HB2 LYS 76 far 0 85 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (1.34, 1.46, 31.92 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.1-4.0 3.5=100 HG2 LYS 85 - HB2 LYS 76 far 4 73 5 - 5.1-7.3 HB VAL 82 - HB2 LYS 76 far 0 71 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-5.2 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-4.4 5.1=100 HB3 TYR 119 + HB3 LYS 123 OK 38 54 70 100 4.9-8.9 1.8/11101=71, ~11607=60...(12) HB2 PHE 38 - HB3 LYS 123 poor 15 44 35 - 6.0-10.8 HB3 TYR 70 - HB3 LYS 123 far 2 44 5 - 7.1-12.8 HB3 ASN 84 - HB2 LYS 76 far 0 76 0 - 7.9-10.3 HB2 ASP 41 - HB3 LYS 123 far 0 73 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-4.4 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-5.2 5.1=100 HB3 TYR 119 + HB3 LYS 123 OK 44 63 70 100 4.9-8.9 1.8/11101=71, ~11607=60...(12) HB3 ASN 84 - HB2 LYS 76 far 0 85 0 - 7.9-10.3 HB2 ASP 41 - HB3 LYS 123 far 0 78 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (3.19, 1.86, 31.92 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.2-4.1 2164/1.8=100...(18) HG3 MET 46 + HB3 LYS 48 OK 23 42 95 57 6.2-8.1 8197/4.3=19...(7) HG3 MET 46 - HB2 LYS 48 far 6 57 10 - 7.6-9.5 HA VAL 73 - HB3 LYS 85 far 0 69 0 - 8.2-10.9 HD3 ARG 124 - HB3 LYS 76 far 0 65 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (6.79, 1.86, 31.92 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.4-2.7 4.0=100 QD PHE 67 - HB2 LYS 36 far 0 33 0 - 7.2-8.3 QE TYR 112 - HB3 LYS 76 far 0 99 0 - 7.7-8.6 HD21 ASN 96 - HB2 LYS 93 far 0 65 0 - 7.8-11.7 H LYS 76 - HB3 LYS 85 far 0 69 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (4.15, 1.86, 31.92 ppm; 4.17 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 SER 44 - HB3 LYS 48 far 7 66 10 - 4.4-6.3 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 5.6-7.5 HB3 SER 44 - HB2 LYS 48 far 0 86 0 - 5.9-7.9 HA TRP 88 - HB3 LYS 76 far 0 87 0 - 6.1-7.5 HG1 THR 74 - HB3 LYS 76 far 0 87 0 - 6.6-7.4 HA TRP 88 - HB3 LYS 85 far 0 54 0 - 6.6-9.7 HA LYS 76 - HB3 LYS 85 far 0 69 0 - 6.9-8.9 HB2 SER 44 - HB2 LYS 48 far 0 86 0 - 7.2-9.2 HA PHE 38 - HB2 LYS 36 far 0 55 0 - 7.8-8.3 HA TRP 88 - HB2 LYS 93 far 0 57 0 - 8.7-9.6 HA LEU 126 - HB3 LYS 76 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2264 from cnoeabs.peaks (1.46, 1.86, 31.92 ppm; 2.86 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 48 + HB2 LYS 48 OK 84 84 100 100 2.2-2.9 2.9=99, 1141/3.0=37...(34) HG2 LYS 48 + HB3 LYS 48 OK 64 64 100 100 2.7-3.0 2.9=99, 1141/3.0=37...(39) HG3 LYS 86 - HB3 LYS 85 far 0 64 0 - 4.4-6.3 HB2 LYS 76 - HB3 LYS 85 far 0 69 0 - 4.7-7.1 HG LEU 126 - HB3 LYS 76 far 0 100 0 - 7.0-10.6 HB3 LEU 29 - HB2 LYS 36 far 0 35 0 - 8.0-12.0 HG3 LYS 86 - HB3 LYS 76 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (1.86, 1.86, 31.92 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HB3 LYS 76 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 83 83 - 100 HB3 LYS 85 + HB3 LYS 85 OK 68 68 - 100 HB2 LYS 93 + HB2 LYS 93 OK 62 62 - 100 HB2 LYS 36 + HB2 LYS 36 OK 58 58 - 100 HB3 LYS 48 + HB3 LYS 48 OK 55 55 - 100 Peak 2266 from cnoeabs.peaks (1.16, 1.86, 31.92 ppm; 4.05 A): 1 out of 13 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LEU 72 - HB3 LYS 76 far 0 100 0 - 5.1-6.5 QG2 THR 92 - HB2 LYS 93 far 0 68 0 - 6.0-6.6 QD1 LEU 26 - HB2 LYS 36 far 0 58 0 - 6.9-9.8 HG2 LYS 76 - HB3 LYS 85 far 0 69 0 - 7.0-9.9 HB2 LEU 72 - HB2 LYS 93 far 0 73 0 - 7.0-9.0 QD1 LEU 69 - HB2 LYS 93 far 0 73 0 - 7.6-8.7 QD1 LEU 69 - HB3 LYS 76 far 0 100 0 - 8.0-9.0 HG2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.9-11.9 QG2 THR 92 - HB3 LYS 76 far 0 97 0 - 8.9-10.4 QG2 THR 92 - HB3 LYS 85 far 0 64 0 - 9.5-12.3 HB2 LEU 72 - HB3 LYS 85 far 0 69 0 - 9.5-12.6 HB3 LEU 108 - HB3 LYS 76 far 0 78 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (1.53, 1.86, 31.92 ppm; 3.85 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.0-3.9 3.5=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.5-3.0 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.2-3.0 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 5 99 5 - 4.4-6.2 HG3 LYS 76 - HB3 LYS 85 far 0 69 0 - 5.4-8.6 HD2 LYS 76 - HB3 LYS 85 far 0 68 0 - 6.8-9.7 HG2 LYS 34 - HB2 LYS 36 far 0 36 0 - 7.0-10.1 QB ALA 135 - HB3 LYS 85 far 0 68 0 - 7.7-8.6 HB3 LEU 79 - HB3 LYS 76 far 0 76 0 - 8.0-9.5 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.4-11.3 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 8.8-9.8 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.9-11.6 HB2 LEU 29 - HB2 LYS 36 far 0 69 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (1.53, 1.86, 31.92 ppm; 3.83 A): 4 out of 13 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.0-3.9 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.5-3.0 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.2-3.0 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 5 97 5 - 4.4-6.2 HG3 LYS 76 - HB3 LYS 85 far 0 68 0 - 5.4-8.6 HD2 LYS 76 - HB3 LYS 85 far 0 69 0 - 6.8-9.7 QB ALA 135 - HB3 LYS 85 far 0 66 0 - 7.7-8.6 HB3 LEU 79 - HB3 LYS 76 far 0 85 0 - 8.0-9.5 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.4-11.3 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 8.8-9.8 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.9-11.6 HB2 LEU 29 - HB2 LYS 36 far 0 67 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (1.34, 1.86, 31.92 ppm; 4.25 A): 3 out of 10 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.0-4.2 3.5=100 HB VAL 82 + HB3 LYS 76 OK 46 71 65 100 4.4-5.9 2.1/8801=73, ~8655=55...(21) HG2 LYS 85 + HB3 LYS 85 OK 43 43 100 100 2.6-3.0 3.0=100 HB3 ARG 49 - HB2 LYS 48 far 0 89 0 - 5.4-7.1 HG2 LYS 85 - HB3 LYS 76 far 0 73 0 - 5.4-7.8 HB3 ARG 49 - HB3 LYS 48 far 0 69 0 - 5.8-7.3 HD3 LYS 76 - HB3 LYS 85 far 0 69 0 - 5.8-10.1 HB VAL 82 - HB3 LYS 85 far 0 42 0 - 6.3-8.4 HD3 LYS 76 - HB2 LYS 93 far 0 73 0 - 7.4-11.7 QB ALA 60 - HB2 LYS 93 far 0 71 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (7.36, 1.86, 31.92 ppm; 4.41 A): 3 out of 7 assignments used, quality = 1.00: * H GLY 77 + HB3 LYS 76 OK 100 100 100 100 2.9-3.2 4.6=87, 6822/6813=77...(13) H ARG 49 + HB2 LYS 48 OK 55 55 100 100 3.1-4.3 4.3=100 H ARG 49 + HB3 LYS 48 OK 40 40 100 100 3.1-4.1 4.3=100 H ASP 41 - HB2 LYS 36 far 0 54 0 - 6.3-7.7 QD PHE 43 - HB2 LYS 36 far 0 64 0 - 7.3-9.3 H GLY 77 - HB3 LYS 85 far 0 69 0 - 8.1-9.9 QD PHE 43 - HB3 LYS 48 far 0 64 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2273 from cnoeabs.peaks (6.79, 1.16, 24.82 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-3.1 6814=100, 2284/1.8=78...(36) QD PHE 67 - QD1 LEU 26 far 0 26 0 - 5.7-6.7 QE TYR 112 - HG2 LYS 76 far 0 99 0 - 7.3-10.2 QE TYR 112 - QD1 LEU 26 far 0 55 0 - 8.4-9.2 HD21 ASN 96 - QD1 LEU 26 far 0 50 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (4.15, 1.16, 24.82 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-3.4 2242=100, 2285/1.8=78...(25) HA LEU 64 - QD1 LEU 26 far 4 42 10 - 4.3-6.9 HA TRP 88 - HG2 LYS 76 far 0 87 0 - 5.8-8.9 HG1 THR 74 - HG2 LYS 76 far 0 87 0 - 5.9-7.9 HA PHE 38 - QD1 LEU 26 far 0 45 0 - 7.9-11.0 HB2 SER 44 - QD1 LEU 26 far 0 55 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (1.46, 1.16, 24.82 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 LEU 66 + QD1 LEU 26 OK 52 55 95 99 2.9-5.0 2.9/11467=46, ~11465=44...(26) HB3 LEU 29 - QD1 LEU 26 far 1 28 5 - 4.3-6.7 HG LEU 126 - HG2 LYS 76 far 0 100 0 - 8.1-12.2 HB3 LYS 114 - QD1 LEU 26 far 0 42 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (1.86, 1.16, 24.82 ppm; 3.82 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LYS 36 - QD1 LEU 26 far 0 48 0 - 6.9-9.8 HB3 LYS 85 - HG2 LYS 76 far 0 100 0 - 7.0-9.9 HG LEU 69 - QD1 LEU 26 far 0 57 0 - 7.8-9.4 HB3 GLU 28 - QD1 LEU 26 far 0 57 0 - 8.0-9.7 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.2-11.0 HB3 LEU 126 - HG2 LYS 76 far 0 89 0 - 8.6-11.1 HB2 LYS 93 - HG2 LYS 76 far 0 92 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (1.16, 1.16, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 76 + HG2 LYS 76 OK 100 100 - 100 QD1 LEU 26 + QD1 LEU 26 OK 48 48 - 100 Peak 2278 from cnoeabs.peaks (1.53, 1.16, 24.82 ppm; 2.67 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 98 100 100 98 2.3-3.0 3.0=73, 2296/2242=28...(30) HG3 PRO 57 - QD1 LEU 26 far 0 54 0 - 4.5-7.2 HB2 LEU 29 - QD1 LEU 26 far 0 57 0 - 4.7-6.8 HG3 LYS 85 - HG2 LYS 76 far 0 99 0 - 6.4-8.4 HG2 ARG 55 - QD1 LEU 26 far 0 45 0 - 7.1-11.7 HG3 ARG 55 - QD1 LEU 26 far 0 42 0 - 7.5-11.2 HB3 LEU 79 - HG2 LYS 76 far 0 76 0 - 8.8-12.3 HG2 LYS 93 - HG2 LYS 76 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.53, 1.16, 24.82 ppm; 3.02 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - QD1 LEU 26 far 0 50 0 - 4.5-7.2 HB2 LEU 29 - QD1 LEU 26 far 0 55 0 - 4.7-6.8 HG3 LYS 85 - HG2 LYS 76 far 0 97 0 - 6.4-8.4 HG2 ARG 55 - QD1 LEU 26 far 0 50 0 - 7.1-11.7 HG3 ARG 55 - QD1 LEU 26 far 0 48 0 - 7.5-11.2 HB3 LEU 79 - HG2 LYS 76 far 0 85 0 - 8.8-12.3 HG2 LYS 93 - HG2 LYS 76 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (1.34, 1.16, 24.82 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 82 - HG2 LYS 76 far 0 71 0 - 5.7-8.5 HG2 LYS 85 - HG2 LYS 76 far 0 73 0 - 7.3-10.1 QB ALA 60 - QD1 LEU 26 far 0 55 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (2.76, 1.16, 24.82 ppm; 4.24 A): 2 out of 12 assignments used, quality = 1.00: * HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.5-4.1 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.9-3.9 3.9=100 HB3 PHE 43 - QD1 LEU 26 far 0 51 0 - 6.1-9.8 HB3 ASP 40 - QD1 LEU 26 far 0 57 0 - 6.8-10.6 HB3 TYR 70 - QD1 LEU 26 far 0 28 0 - 7.1-8.7 HB2 ASN 96 - QD1 LEU 26 far 0 41 0 - 7.3-12.7 HG3 GLN 111 - QD1 LEU 26 far 0 38 0 - 7.5-10.5 HB2 PHE 38 - QD1 LEU 26 far 0 28 0 - 7.6-10.7 HB2 ASN 54 - QD1 LEU 26 far 0 55 0 - 8.8-12.3 HB2 ASP 41 - QD1 LEU 26 far 0 49 0 - 9.2-13.2 HB3 TYR 119 - QD1 LEU 26 far 0 35 0 - 9.2-11.6 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (2.76, 1.16, 24.82 ppm; 4.24 A): 2 out of 10 assignments used, quality = 1.00: * HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.9-3.9 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.5-4.1 3.9=100 HB3 PHE 43 - QD1 LEU 26 far 0 46 0 - 6.1-9.8 HB3 ASP 40 - QD1 LEU 26 far 0 55 0 - 6.8-10.6 HB2 ASN 96 - QD1 LEU 26 far 0 35 0 - 7.3-12.7 HG3 GLN 111 - QD1 LEU 26 far 0 44 0 - 7.5-10.5 HB2 ASN 54 - QD1 LEU 26 far 0 51 0 - 8.8-12.3 HB2 ASP 41 - QD1 LEU 26 far 0 53 0 - 9.2-13.2 HB3 TYR 119 - QD1 LEU 26 far 0 41 0 - 9.2-11.6 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (6.79, 1.53, 24.82 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.0-4.1 6814/1.8=81, 6812/3.0=66...(33) HD21 ASN 96 - HG2 LYS 93 far 0 87 0 - 6.1-10.6 QE TYR 112 - HG3 LYS 76 far 0 99 0 - 7.9-10.3 Violated in 1 structures by 0.02 A. Peak 2285 from cnoeabs.peaks (4.15, 1.53, 24.82 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.3-3.9 2242/1.8=77, 4.1=74...(25) HA TRP 88 - HG3 LYS 76 far 0 87 0 - 4.7-7.8 HG1 THR 74 - HG3 LYS 76 far 0 87 0 - 7.1-9.0 HA TRP 88 - HG2 LYS 93 far 0 79 0 - 9.4-10.7 Violated in 17 structures by 0.13 A. Peak 2286 from cnoeabs.peaks (1.46, 1.53, 24.82 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HG LEU 126 - HG3 LYS 76 far 0 100 0 - 8.7-12.9 HG3 LYS 86 - HG3 LYS 76 far 0 97 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2287 from cnoeabs.peaks (1.86, 1.53, 24.82 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 84 84 100 100 2.5-3.0 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 100 0 - 5.4-8.6 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.2-10.8 HB2 LYS 93 - HG3 LYS 76 far 0 92 0 - 8.4-11.3 HB3 LEU 126 - HG3 LYS 76 far 0 89 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2288 from cnoeabs.peaks (1.16, 1.53, 24.82 ppm; 2.84 A): 1 out of 9 assignments used, quality = 1.00: * HG2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 72 - HG3 LYS 76 far 10 100 10 - 3.7-5.2 QG2 THR 92 - HG2 LYS 93 far 0 91 0 - 6.3-7.0 HB2 LEU 72 - HG2 LYS 93 far 0 95 0 - 7.0-10.3 QD1 LEU 69 - HG3 LYS 76 far 0 100 0 - 7.1-9.0 QG2 THR 92 - HG3 LYS 76 far 0 97 0 - 7.4-9.5 QD1 LEU 69 - HG2 LYS 93 far 0 95 0 - 7.9-9.9 HB3 LEU 108 - HG3 LYS 76 far 0 78 0 - 9.1-12.1 HG2 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (1.53, 1.53, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Peak 2290 from cnoeabs.peaks (1.53, 1.53, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Reference assignment not found: HD2 LYS 76 - HG3 LYS 76 Peak 2291 from cnoeabs.peaks (1.34, 1.53, 24.82 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 82 - HG3 LYS 76 far 0 71 0 - 5.2-7.8 HG2 LYS 85 - HG3 LYS 76 far 0 73 0 - 6.0-9.1 QB ALA 60 - HG2 LYS 93 far 0 93 0 - 8.4-12.3 HD3 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (2.76, 1.53, 24.82 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.9-3.4 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 75 0 - 6.2-9.7 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.5-11.0 HE3 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.6-12.6 HB3 ASN 84 - HG3 LYS 76 far 0 76 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (2.76, 1.53, 24.82 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.9-3.4 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 66 0 - 6.2-9.7 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.5-11.0 HE3 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.6-12.6 HB3 ASN 84 - HG3 LYS 76 far 0 85 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (6.79, 1.53, 27.80 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.9-4.6 6817/1.8=86, 3.0/2296=79...(40) QE TYR 112 - HD2 LYS 76 far 0 99 0 - 7.9-11.0 QE TYR 112 - HG3 PRO 57 far 0 75 0 - 9.0-10.9 Violated in 3 structures by 0.05 A. Peak 2296 from cnoeabs.peaks (4.15, 1.53, 27.80 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.95: * HA LYS 76 + HD2 LYS 76 OK 95 100 95 100 1.8-4.3 2245/1.8=62, 2244=47...(31) HA LEU 64 - HG3 PRO 57 far 0 60 0 - 4.5-7.8 HA TRP 88 - HD2 LYS 76 far 0 87 0 - 6.3-8.6 HG1 THR 74 - HD2 LYS 76 far 0 87 0 - 6.9-9.6 Violated in 4 structures by 0.06 A. Peak 2297 from cnoeabs.peaks (1.46, 1.53, 27.80 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.1-3.4 3.5=100 HB3 LYS 114 - HG3 PRO 57 far 6 60 10 - 4.8-8.5 HB3 LEU 66 - HG3 PRO 57 far 0 76 0 - 5.2-8.6 HG LEU 126 - HD2 LYS 76 far 0 100 0 - 9.6-13.7 HG3 LYS 86 - HD2 LYS 76 far 0 97 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (1.86, 1.53, 27.80 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.0-3.9 3.5=100 HB3 LYS 85 - HD2 LYS 76 far 0 100 0 - 6.8-9.7 HG LEU 69 - HG3 PRO 57 far 0 78 0 - 7.8-10.2 HG LEU 69 - HD2 LYS 76 far 0 100 0 - 8.2-12.2 HB2 LYS 93 - HD2 LYS 76 far 0 92 0 - 8.9-11.6 Violated in 4 structures by 0.02 A. Peak 2299 from cnoeabs.peaks (1.16, 1.53, 27.80 ppm; 3.18 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 64 + HG3 PRO 57 OK 42 46 90 99 2.6-5.7 2.1/11012=51...(34) HB2 LEU 72 - HD2 LYS 76 far 5 100 5 - 3.2-6.2 QD1 LEU 26 - HG3 PRO 57 far 0 67 0 - 4.5-7.2 QD1 LEU 69 - HG3 PRO 57 far 0 78 0 - 6.2-8.6 QD1 LEU 69 - HD2 LYS 76 far 0 100 0 - 7.0-9.8 HB3 LEU 108 - HG3 PRO 57 far 0 54 0 - 7.6-10.9 QG2 THR 18 - HG3 PRO 57 far 0 48 0 - 7.6-18.7 QG2 THR 92 - HG3 PRO 57 far 0 73 0 - 8.3-11.2 QG2 THR 92 - HD2 LYS 76 far 0 97 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.53, 1.53, 27.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 HG3 PRO 57 + HG3 PRO 57 OK 74 74 - 100 Reference assignment not found: HG3 LYS 76 - HD2 LYS 76 Peak 2301 from cnoeabs.peaks (1.53, 1.53, 27.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 HG3 PRO 57 + HG3 PRO 57 OK 70 70 - 100 Peak 2302 from cnoeabs.peaks (1.34, 1.53, 27.80 ppm; 2.52 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HD2 LYS 76 far 0 71 0 - 5.9-8.7 HG2 LYS 85 - HD2 LYS 76 far 0 73 0 - 7.5-10.4 QB ALA 60 - HG3 PRO 57 far 0 76 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2303 from cnoeabs.peaks (2.76, 1.53, 27.80 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 - HG3 PRO 57 poor 14 54 25 - 3.2-6.2 HE2 LYS 114 - HG3 PRO 57 far 0 79 0 - 6.4-10.7 HG3 MET 113 - HG3 PRO 57 far 0 74 0 - 8.0-13.4 HB3 PHE 43 - HG3 PRO 57 far 0 71 0 - 9.5-12.4 HB3 TYR 70 - HG3 PRO 57 far 0 40 0 - 9.5-12.5 HB2 ASN 54 - HG3 PRO 57 far 0 75 0 - 9.6-13.2 HB3 ASN 84 - HD2 LYS 76 far 0 76 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2304 from cnoeabs.peaks (2.76, 1.53, 27.80 ppm; 3.58 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 111 - HG3 PRO 57 poor 15 62 25 - 3.2-6.2 HE2 LYS 114 - HG3 PRO 57 far 0 78 0 - 6.4-10.7 HG3 MET 113 - HG3 PRO 57 far 0 70 0 - 8.0-13.4 HB3 PHE 43 - HG3 PRO 57 far 0 65 0 - 9.5-12.4 HB2 ASN 54 - HG3 PRO 57 far 0 71 0 - 9.6-13.2 HB3 ASN 84 - HD2 LYS 76 far 0 85 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (6.79, 1.34, 27.80 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.8-4.5 6817=100, 2295/1.8=77...(35) QE TYR 112 - HD3 LYS 76 far 0 99 0 - 8.4-10.9 Violated in 2 structures by 0.03 A. Peak 2307 from cnoeabs.peaks (4.15, 1.34, 27.80 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.4-4.0 2245=100, 2296/1.8=80...(27) HG1 THR 74 - HD3 LYS 76 far 0 87 0 - 6.6-9.3 HA TRP 88 - HD3 LYS 76 far 0 87 0 - 6.8-8.8 Violated in 10 structures by 0.07 A. Peak 2308 from cnoeabs.peaks (1.46, 1.34, 27.80 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.1-4.0 3.5=100 HG3 LYS 86 - HD3 LYS 76 far 0 97 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (1.86, 1.34, 27.80 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 3.0-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 0 100 0 - 5.8-10.1 HB2 LYS 93 - HD3 LYS 76 far 0 92 0 - 7.4-11.7 HG LEU 69 - HD3 LYS 76 far 0 100 0 - 8.9-11.7 Violated in 14 structures by 0.20 A. Peak 2310 from cnoeabs.peaks (1.16, 1.34, 27.80 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 72 - HD3 LYS 76 poor 18 100 30 61 2.6-6.3 8537/8666=21...(16) QD1 LEU 69 - HD3 LYS 76 far 0 100 0 - 7.3-9.8 QG2 THR 92 - HD3 LYS 76 far 0 97 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (1.53, 1.34, 27.80 ppm; 2.74 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 * HG3 LYS 76 + HD3 LYS 76 OK 97 100 100 97 2.4-3.0 3.0=79, 2285/2245=26...(21) HG3 LYS 85 - HD3 LYS 76 far 0 99 0 - 5.8-9.2 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (1.53, 1.34, 27.80 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HD3 LYS 76 OK 92 100 100 92 2.4-3.0 3.0=60, 2285/2245=21...(20) HG3 LYS 85 - HD3 LYS 76 far 0 97 0 - 5.8-9.2 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (1.34, 1.34, 27.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 76 + HD3 LYS 76 OK 100 100 - 100 Peak 2314 from cnoeabs.peaks (2.76, 1.34, 27.80 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.76, 1.34, 27.80 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (4.15, 2.76, 41.80 ppm; 5.79 A): 7 out of 9 assignments used, quality = 1.00: * HA LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.7-6.0 2296/3.0=100...(29) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-5.5 2296/3.0=100...(29) HB2 SER 44 + HB2 ASP 41 OK 77 77 100 100 4.4-5.5 10730/3.8=56, 896/3.0=46...(18) HA PHE 38 + HB2 ASP 41 OK 61 65 100 94 3.8-4.7 6290/3.8=76, 797/1.8=42...(5) HB3 SER 44 + HB2 ASP 41 OK 53 77 70 99 5.4-7.1 896/3.0=47, ~896=38...(17) HA TRP 88 + HE2 LYS 76 OK 44 87 65 78 5.4-7.5 8991/8983=46...(9) HA TRP 88 + HE3 LYS 76 OK 43 85 65 78 5.6-7.9 8991/11059=45...(9) HG1 THR 74 - HE2 LYS 76 far 0 87 0 - 7.3-10.3 HG1 THR 74 - HE3 LYS 76 far 0 85 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.46, 2.76, 41.80 ppm; 3.58 A): 3 out of 7 assignments used, quality = 1.00: HB2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-4.4 5.1=35, 1.8/2331=23...(41) * HB2 LYS 76 + HE2 LYS 76 OK 85 100 85 100 3.0-5.2 5.1=35, 1.8/2320=22...(41) HB3 LYS 114 + HE2 LYS 114 OK 79 79 100 100 2.4-4.4 2.9/3784=57, 1.8/3811=49...(36) HB3 LYS 123 - HB2 ASP 41 far 0 78 0 - 8.2-12.1 HG2 LYS 48 - HB2 ASP 41 far 0 75 0 - 8.8-13.2 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 9.2-12.0 HG3 LYS 86 - HE2 LYS 76 far 0 97 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (1.86, 2.76, 41.80 ppm; 6.80 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.2-5.3 5.1=100 HB3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.6-5.1 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 33 99 40 84 5.7-9.0 3.0/8864=46...(7) HB3 LYS 85 - HE2 LYS 76 poor 20 100 20 - 6.4-10.2 HB2 LYS 93 - HE2 LYS 76 lone 7 92 60 12 6.8-9.4 11056/11059=9, 2270=2 HB2 LYS 93 - HE3 LYS 76 lone 4 90 35 12 6.3-10.1 11056/11059=9, 2270/1.8=1 HB2 LYS 36 - HB2 ASP 41 far 0 68 0 - 7.9-10.0 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 8.0-11.8 HG LEU 69 - HE3 LYS 76 far 0 99 0 - 9.0-12.1 HB3 LYS 48 - HB2 ASP 41 far 0 65 0 - 9.1-11.5 HG LEU 69 - HE2 LYS 114 far 0 97 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.19 A): 4 out of 15 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.5-4.1 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.9-3.9 3.9=100 HB2 LEU 72 + HE2 LYS 76 OK 40 100 55 73 2.2-6.0 8537/8983=24...(11) HB2 LEU 72 + HE3 LYS 76 OK 36 99 50 73 3.4-6.5 8537/11720=24...(11) QD1 LEU 69 - HE2 LYS 76 far 0 100 0 - 6.3-9.3 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 7.0-8.6 QG2 THR 92 - HE3 LYS 76 far 0 96 0 - 7.0-9.7 QD1 LEU 69 - HE3 LYS 76 far 0 99 0 - 7.3-9.9 QD1 LEU 69 - HE2 LYS 114 far 0 97 0 - 8.1-12.5 HG LEU 64 - HE2 LYS 114 far 0 63 0 - 9.0-12.4 HB3 LEU 108 - HE2 LYS 114 far 0 72 0 - 9.0-13.9 QD1 LEU 26 - HB2 ASP 41 far 0 68 0 - 9.2-13.2 HB3 LEU 108 - HE2 LYS 76 far 0 78 0 - 9.4-11.8 QD1 LEU 26 - HE2 LYS 114 far 0 86 0 - 9.6-12.4 HB3 LEU 108 - HE3 LYS 76 far 0 76 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.57 A): 4 out of 14 assignments used, quality = 1.00: HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 * HG3 LYS 76 + HE2 LYS 76 OK 99 100 100 99 2.1-3.6 3.9=75, 2312/3.0=36...(19) HG3 LYS 76 + HE3 LYS 76 OK 98 99 100 99 1.9-3.4 3.9=75, 2312/3.0=36...(20) HG3 LYS 85 - HE3 LYS 76 far 0 98 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 79 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.4-10.7 HG2 ARG 55 - HE2 LYS 114 far 0 83 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 99 0 - 6.8-10.4 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 7.6-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 74 0 - 8.2-12.0 HB2 GLU 122 - HB2 ASP 41 far 0 63 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 70 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2323 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.56 A): 4 out of 14 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 98 100 100 98 2.1-3.6 3.9=74, 2312/3.0=36...(19) HG3 LYS 76 + HE3 LYS 76 OK 98 99 100 99 1.9-3.4 3.9=74, 2312/3.0=36...(19) HG3 LYS 85 - HE3 LYS 76 far 0 95 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 86 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 89 0 - 6.4-10.7 HG2 ARG 55 - HE2 LYS 114 far 0 89 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 97 0 - 6.8-10.4 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 7.6-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 68 0 - 8.2-12.0 HB2 GLU 122 - HB2 ASP 41 far 0 56 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 79 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (1.34, 2.76, 41.80 ppm; 3.65 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HB VAL 82 - HE2 LYS 76 far 0 71 0 - 6.6-8.8 HB VAL 82 - HE3 LYS 76 far 0 69 0 - 6.6-8.8 HG2 LYS 85 - HE3 LYS 76 far 0 71 0 - 6.7-9.9 HG2 LYS 85 - HE2 LYS 76 far 0 73 0 - 8.4-10.5 HB3 ARG 49 - HE2 LYS 114 far 0 97 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 70 70 - 100 Peak 2326 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 75 75 - 100 Reference assignment not found: HE3 LYS 76 - HE2 LYS 76 Peak 2329 from cnoeabs.peaks (4.15, 2.76, 41.80 ppm; 5.66 A): 7 out of 9 assignments used, quality = 1.00: * HA LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-5.5 2296/3.0=99, 2245/3.0=98...(29) HA LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.7-6.0 2296/3.0=99, 2245/3.0=98...(29) HB2 SER 44 + HB2 ASP 41 OK 88 88 100 99 4.4-5.5 10730/3.8=54, 896/3.0=46...(18) HA PHE 38 + HB2 ASP 41 OK 71 76 100 93 3.8-4.7 6290/3.8=74, 796=42...(5) HB3 SER 44 + HB2 ASP 41 OK 48 88 55 99 5.4-7.1 896/3.0=46, ~896=37...(17) HA TRP 88 + HE3 LYS 76 OK 40 87 60 78 5.6-7.9 8991/11059=45...(9) HA TRP 88 + HE2 LYS 76 OK 39 85 60 77 5.4-7.5 8991/11059=44...(9) HG1 THR 74 - HE2 LYS 76 far 0 85 0 - 7.3-10.3 HG1 THR 74 - HE3 LYS 76 far 0 87 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.46, 2.76, 41.80 ppm; 3.86 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-4.4 5.1=44, 1.8/2331=28...(41) HB2 LYS 76 + HE2 LYS 76 OK 94 99 95 100 3.0-5.2 5.1=44, ~2296=27...(41) HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 2.4-4.4 2.9/3784=66, 1.8/3811=58...(36) HB3 LYS 123 - HB2 ASP 41 far 0 89 0 - 8.2-12.1 HG2 LYS 48 - HB2 ASP 41 far 0 87 0 - 8.8-13.2 HG3 LYS 86 - HE3 LYS 76 far 0 97 0 - 9.2-12.0 HG3 LYS 86 - HE2 LYS 76 far 0 96 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (1.86, 2.76, 41.80 ppm; 6.80 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.6-5.1 5.1=100 HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.2-5.3 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 33 100 40 84 5.7-9.0 3.0/8864=45...(7) HB3 LYS 85 - HE2 LYS 76 poor 20 99 20 - 6.4-10.2 HB2 LYS 93 - HE2 LYS 76 lone 7 90 60 12 6.8-9.4 11056/11059=9, 2270=2 HB2 LYS 93 - HE3 LYS 76 lone 4 92 35 12 6.3-10.1 11056/11059=9, 2270/1.8=1 HB2 LYS 36 - HB2 ASP 41 far 0 80 0 - 7.9-10.0 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 8.0-11.8 HG LEU 69 - HE3 LYS 76 far 0 100 0 - 9.0-12.1 HB3 LYS 48 - HB2 ASP 41 far 0 76 0 - 9.1-11.5 HG LEU 69 - HE2 LYS 114 far 0 96 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.45 A): 4 out of 15 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.9-3.9 3.9=100 HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.5-4.1 3.9=100 HB2 LEU 72 + HE2 LYS 76 OK 58 99 75 78 2.2-6.0 8537/11720=26...(11) HB2 LEU 72 + HE3 LYS 76 OK 50 100 65 78 3.4-6.5 8537/11720=26...(11) QD1 LEU 69 - HE2 LYS 76 far 0 99 0 - 6.3-9.3 QG2 THR 92 - HE2 LYS 76 far 0 96 0 - 7.0-8.6 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 7.0-9.7 QD1 LEU 69 - HE3 LYS 76 far 0 100 0 - 7.3-9.9 QD1 LEU 69 - HE2 LYS 114 far 0 96 0 - 8.1-12.5 HG LEU 64 - HE2 LYS 114 far 0 62 0 - 9.0-12.4 HB3 LEU 108 - HE2 LYS 114 far 0 71 0 - 9.0-13.9 QD1 LEU 26 - HB2 ASP 41 far 0 80 0 - 9.2-13.2 HB3 LEU 108 - HE2 LYS 76 far 0 76 0 - 9.4-11.8 QD1 LEU 26 - HE2 LYS 114 far 0 85 0 - 9.6-12.4 HB3 LEU 108 - HE3 LYS 76 far 0 78 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2333 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.78 A): 4 out of 14 assignments used, quality = 1.00: HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 1.9-3.4 3.9=89, 2312/3.0=39...(20) HG3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.1-3.6 3.9=89, 2312/3.0=39...(20) HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 far 0 99 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 78 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.4-10.7 HG2 ARG 55 - HE2 LYS 114 far 0 82 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 98 0 - 6.8-10.4 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 7.6-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 85 0 - 8.2-12.0 HB2 GLU 122 - HB2 ASP 41 far 0 75 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 69 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2334 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.77 A): 4 out of 14 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 100 1.9-3.4 3.9=88, 2312/3.0=38...(20) HG3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.1-3.6 3.9=88, 2312/3.0=38...(20) HG3 LYS 85 - HE3 LYS 76 far 0 97 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 85 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 6.4-10.7 HG2 ARG 55 - HE2 LYS 114 far 0 88 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 95 0 - 6.8-10.4 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 7.6-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 80 0 - 8.2-12.0 HB2 GLU 122 - HB2 ASP 41 far 0 66 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 78 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (1.34, 2.76, 41.80 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HB VAL 82 - HE2 LYS 76 far 0 69 0 - 6.6-8.8 HB VAL 82 - HE3 LYS 76 far 0 71 0 - 6.6-8.8 HG2 LYS 85 - HE3 LYS 76 far 0 73 0 - 6.7-9.9 HG2 LYS 85 - HE2 LYS 76 far 0 71 0 - 8.4-10.5 HB3 ARG 49 - HE2 LYS 114 far 0 96 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 2336 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 81 81 - 100 Reference assignment not found: HE2 LYS 76 - HE3 LYS 76 Peak 2337 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 87 87 - 100 Peak 2339 from cnoeabs.peaks (7.36, 3.51, 44.31 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA2 GLY 77 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (3.51, 3.51, 44.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA2 GLY 77 OK 100 100 - 100 Peak 2341 from cnoeabs.peaks (4.35, 3.51, 44.31 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 70 - HA2 GLY 77 far 0 60 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2342 from cnoeabs.peaks (8.34, 3.51, 44.31 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA2 GLY 77 OK 100 100 100 100 3.0-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2343 from cnoeabs.peaks (7.36, 4.35, 44.31 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA3 GLY 77 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (3.51, 4.35, 44.31 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA3 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (4.35, 4.35, 44.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA3 GLY 77 OK 100 100 - 100 Peak 2346 from cnoeabs.peaks (8.34, 4.35, 44.31 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA3 GLY 77 OK 100 100 100 100 2.8-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (3.08, 3.08, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA2 GLY 78 OK 100 100 - 100 Peak 2349 from cnoeabs.peaks (4.28, 3.08, 43.05 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA2 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (8.34, 4.28, 43.05 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA3 GLY 78 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2352 from cnoeabs.peaks (3.08, 4.28, 43.05 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA3 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (4.28, 4.28, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA3 GLY 78 OK 100 100 - 100 Peak 2354 from cnoeabs.peaks (8.82, 4.28, 43.05 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + HA3 GLY 78 OK 100 100 100 100 2.5-2.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (8.82, 3.12, 58.71 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + HA LEU 79 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (3.12, 3.12, 58.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HA LEU 79 OK 100 100 - 100 Peak 2357 from cnoeabs.peaks (1.59, 3.12, 58.71 ppm; 4.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 109 - HA LEU 79 far 4 89 5 - 5.5-8.5 HB2 LEU 126 - HA LEU 79 far 0 65 0 - 5.9-9.5 HB2 LEU 87 - HA LEU 79 far 0 83 0 - 6.5-10.0 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 7.1-11.0 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 8.1-11.0 HG3 ARG 124 - HA LEU 79 far 0 85 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (1.55, 3.12, 58.71 ppm; 4.60 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 109 - HA LEU 79 far 0 60 0 - 5.5-8.5 HG2 ARG 109 - HA LEU 79 far 0 95 0 - 5.7-8.2 HB2 LEU 126 - HA LEU 79 far 0 85 0 - 5.9-9.5 QB ALA 135 - HA LEU 79 far 0 65 0 - 6.0-6.7 HG3 LYS 76 - HA LEU 79 far 0 76 0 - 6.7-9.6 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 7.1-11.0 HD2 LYS 76 - HA LEU 79 far 0 85 0 - 7.4-10.0 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 8.1-11.0 HG3 ARG 124 - HA LEU 79 far 0 65 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (1.31, 3.12, 58.71 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.2-3.7 3.7=100 HG12 ILE 83 + HA LEU 79 OK 78 100 80 98 5.1-6.1 2401/4.0=39...(13) HG2 LYS 85 - HA LEU 79 far 0 95 0 - 7.4-9.2 HG LEU 87 - HA LEU 79 far 0 99 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (0.62, 3.12, 58.71 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 3.8-4.1 3.8=100 QD1 LEU 126 - HA LEU 79 far 9 87 10 - 4.7-7.3 QD2 LEU 64 - HA LEU 79 far 0 96 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2361 from cnoeabs.peaks (0.78, 3.12, 58.71 ppm; 3.25 A): 2 out of 9 assignments used, quality = 0.99: * QD1 LEU 79 + HA LEU 79 OK 98 100 100 98 1.9-3.6 2398=78, 8616/10006=31...(18) QG2 VAL 73 + HA LEU 79 OK 64 68 100 94 3.2-3.6 2.1/8715=60, ~8713=25...(13) QG2 THR 74 - HA LEU 79 far 0 100 0 - 4.8-5.5 QD2 LEU 126 - HA LEU 79 far 0 98 0 - 4.9-8.7 QG1 VAL 80 - HA LEU 79 far 0 92 0 - 6.1-6.2 QD1 ILE 136 - HA LEU 79 far 0 71 0 - 6.3-8.4 QD1 LEU 72 - HA LEU 79 far 0 73 0 - 8.7-9.5 QD2 LEU 72 - HA LEU 79 far 0 83 0 - 9.0-9.6 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (7.63, 3.12, 58.71 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HA LEU 79 OK 100 100 100 100 3.4-3.8 6896/10006=76...(13) Violated in 0 structures by 0.00 A. Peak 2364 from cnoeabs.peaks (1.37, 3.12, 58.71 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 82 + HA LEU 79 OK 100 100 100 100 2.4-3.3 2.1/10006=75...(16) HB2 ARG 109 - HA LEU 79 far 0 98 0 - 5.9-9.2 HB2 LEU 69 - HA LEU 79 far 0 96 0 - 7.4-9.6 HG LEU 132 - HA LEU 79 far 0 99 0 - 7.9-9.1 HD3 LYS 76 - HA LEU 79 far 0 71 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (3.12, 1.59, 41.06 ppm; 5.00 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 80 + HB2 LEU 79 OK 95 97 100 99 4.4-5.6 ~6860=43, ~8760=40...(16) HB3 ASN 96 - HB2 LEU 97 far 0 66 0 - 6.0-7.9 HA ALA 105 - HB2 LEU 97 far 0 63 0 - 6.2-9.6 HB2 TYR 70 - HB2 LEU 79 far 0 73 0 - 6.3-9.4 HD2 ARG 109 - HB2 LEU 79 far 0 97 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (1.59, 1.59, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 HB2 LEU 97 + HB2 LEU 97 OK 69 69 - 100 Peak 2368 from cnoeabs.peaks (1.55, 1.59, 41.06 ppm; 4.37 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HB2 LEU 79 far 4 85 5 - 4.9-9.5 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 5.8-9.4 QB ALA 135 - HB2 LEU 79 far 0 65 0 - 6.1-7.4 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 6.1-8.5 HG2 LYS 93 - HB2 LEU 97 far 0 49 0 - 6.5-10.4 HG3 ARG 124 - HB2 LEU 79 far 0 65 0 - 7.8-10.5 HG3 LYS 76 - HB2 LEU 79 far 0 76 0 - 9.0-11.7 HB2 LEU 29 - HB2 LEU 97 far 0 43 0 - 9.3-14.9 HD2 LYS 76 - HB2 LEU 79 far 0 85 0 - 9.4-12.2 HD3 LYS 85 - HB2 LEU 79 far 0 71 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (1.31, 1.59, 41.06 ppm; 5.69 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 104 + HB2 LEU 97 OK 40 41 100 96 2.8-5.5 10129/10130=49...(15) HG12 ILE 83 + HB2 LEU 79 OK 30 100 30 100 6.2-7.1 11153/3.1=49, ~2542=38...(20) HG2 LYS 85 - HB2 LEU 79 far 0 95 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (0.62, 1.59, 41.06 ppm; 4.75 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-2.6 3.1=100 QD1 LEU 126 + HB2 LEU 79 OK 27 87 55 57 4.2-7.2 10350/3.6=50...(6) QD2 LEU 64 - HB2 LEU 97 far 3 67 5 - 5.3-9.0 QD2 LEU 64 - HB2 LEU 79 far 0 96 0 - 8.9-10.9 QD1 ILE 56 - HB2 LEU 97 far 0 51 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (0.78, 1.59, 41.06 ppm; 5.04 A): 4 out of 13 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 VAL 73 + HB2 LEU 79 OK 68 68 100 100 3.4-5.4 ~8591=71, ~8715=62...(22) QG2 THR 74 + HB2 LEU 79 OK 42 100 100 42 4.4-5.3 6851/3.6=35, 2402/2370=7 QD2 LEU 95 + HB2 LEU 97 OK 29 73 40 100 5.0-7.1 11419/7156=79, ~10096=73...(38) QD2 LEU 126 - HB2 LEU 79 poor 13 98 30 46 3.4-8.3 2.1/2370=18, ~2378=16...(6) QG1 VAL 80 - HB2 LEU 79 far 9 92 10 - 5.6-6.8 QD1 ILE 136 - HB2 LEU 79 far 4 71 5 - 5.6-7.8 QD1 LEU 72 - HB2 LEU 97 far 0 47 0 - 7.4-11.6 QD2 LEU 72 - HB2 LEU 97 far 0 55 0 - 8.3-10.1 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 8.6-11.0 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 9.1-12.4 QD2 LEU 72 - HB2 LEU 79 far 0 83 0 - 9.4-11.2 QD1 LEU 72 - HB2 LEU 79 far 0 73 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (3.12, 1.55, 41.06 ppm; 5.31 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 96 97 100 100 4.1-5.6 3.6/8778=56, ~6860=49...(20) HD2 ARG 109 - HB3 LEU 79 far 5 97 5 - 5.8-10.4 HA LEU 79 - HB2 LEU 126 far 5 48 10 - 5.9-9.5 HA VAL 80 - HB2 LEU 126 far 0 43 0 - 6.5-11.0 HB2 TYR 70 - HB3 LEU 79 far 0 73 0 - 6.7-10.4 HB2 TYR 70 - HB2 LEU 126 far 0 29 0 - 8.6-12.7 HA ALA 105 - HB3 LEU 79 far 0 92 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (1.59, 1.55, 41.06 ppm; 4.67 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HB3 LEU 79 poor 13 65 20 - 4.1-8.9 HB2 LEU 79 - HB2 LEU 126 far 2 48 5 - 4.9-9.5 HG3 ARG 124 - HB2 LEU 126 far 2 35 5 - 5.2-7.9 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 6.1-9.5 HG3 ARG 124 - HB3 LEU 79 far 0 85 0 - 8.1-12.0 HB2 LEU 87 - HB3 LEU 79 far 0 83 0 - 8.5-12.6 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 9.1-14.3 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 9.3-12.7 HD3 LYS 85 - HB3 LEU 79 far 0 81 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (1.55, 1.55, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 79 + HB3 LEU 79 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 35 35 - 100 Peak 2377 from cnoeabs.peaks (1.31, 1.55, 41.06 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 83 + HB3 LEU 79 OK 100 100 100 100 4.5-7.1 11153/3.1=55, ~2542=45...(22) HG LEU 79 - HB2 LEU 126 poor 12 48 25 - 5.1-11.1 HG LEU 87 - HB3 LEU 79 far 0 99 0 - 9.5-12.0 HG2 LYS 85 - HB3 LEU 79 far 0 95 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (0.62, 1.55, 41.06 ppm; 5.25 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.1-2.7 3.1=100 QD1 LEU 126 + HB3 LEU 79 OK 54 87 75 84 3.8-8.3 10350/3.6=58...(7) QD1 LEU 126 + HB2 LEU 126 OK 36 36 100 100 1.9-3.2 3.1=100 QD2 LEU 79 - HB2 LEU 126 far 7 48 15 - 5.2-9.6 QD2 LEU 64 - HB3 LEU 79 far 0 96 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (0.78, 1.55, 41.06 ppm; 5.28 A): 7 out of 13 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 80 + HB3 LEU 79 OK 78 92 85 100 5.2-6.8 8760/3.0=72, 2419/4.1=65...(17) QG2 VAL 73 + HB3 LEU 79 OK 68 68 100 100 3.7-5.8 2.1/8591=90, ~8715=68...(20) QG2 THR 74 + HB3 LEU 79 OK 63 100 95 67 4.7-6.3 9948/8591=39...(4) QG2 THR 74 + HB2 LEU 126 OK 48 48 100 100 4.0-6.0 ~9492=62, ~9492=60...(26) QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 2.1-3.2 3.1=100 QD1 ILE 136 + HB3 LEU 79 OK 32 71 60 76 4.9-7.5 9686/9599=50...(7) QD2 LEU 126 - HB3 LEU 79 poor 12 98 25 48 3.6-8.1 2.1/2378=22, ~2370=14...(5) QG1 VAL 80 - HB2 LEU 126 poor 8 40 20 - 5.8-9.4 QD1 LEU 79 - HB2 LEU 126 far 0 48 0 - 6.2-10.0 QG2 VAL 73 - HB2 LEU 126 far 0 26 0 - 7.5-9.8 QD1 ILE 136 - HB2 LEU 126 far 0 28 0 - 8.4-13.7 QD2 LEU 72 - HB3 LEU 79 far 0 83 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (3.12, 1.31, 26.38 ppm; 6.29 A): 3 out of 13 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.2-3.7 3.7=100 HA VAL 80 + HG LEU 79 OK 97 97 100 100 2.9-3.7 ~6860=80, 3.2/8760=79...(21) HD2 ARG 109 + HG LEU 79 OK 72 97 75 99 4.9-8.0 1.8/11019=39, ~9275=30...(23) HB2 TRP 17 - HG13 ILE 58 poor 6 30 20 - 5.6-14.6 HA VAL 80 - HG2 LYS 85 far 0 53 0 - 7.4-7.8 HA LEU 79 - HG2 LYS 85 far 0 58 0 - 7.4-9.2 HA LEU 79 - HG LEU 87 far 0 85 0 - 7.5-9.2 HA VAL 80 - HG LEU 87 far 0 78 0 - 8.5-11.3 HA ALA 105 - HG LEU 87 far 0 72 0 - 8.7-10.3 HB2 TYR 70 - HG LEU 79 far 0 73 0 - 9.1-11.6 HB3 ASN 96 - HG13 ILE 58 far 0 57 0 - 9.8-18.3 HA ALA 105 - HG2 LYS 85 far 0 49 0 - 9.9-12.9 HA ALA 105 - HG LEU 79 far 0 92 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (1.59, 1.31, 26.38 ppm; 4.88 A): 7 out of 18 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 87 + HG LEU 87 OK 64 64 100 100 2.4-3.0 3.0=100 HD3 LYS 85 + HG LEU 87 OK 52 62 85 100 4.2-7.3 ~10040=59, ~10048=35...(29) HG3 ARG 109 + HG LEU 79 OK 45 89 55 93 3.7-8.5 ~2400=27, 3.0/11019=22...(17) HD3 LYS 85 + HG2 LYS 85 OK 40 40 100 100 2.2-2.9 3.0=100 HD2 LYS 85 + HG LEU 87 OK 35 44 80 100 4.1-7.3 ~10040=59, ~10048=35...(29) HD2 LYS 85 + HG2 LYS 85 OK 28 28 100 100 2.3-3.0 3.0=100 HB2 LEU 87 - HG2 LYS 85 poor 13 42 30 - 3.0-6.8 HB2 LEU 126 - HG LEU 79 far 3 65 5 - 5.1-11.1 HB3 LEU 64 - HG13 ILE 58 far 2 45 5 - 5.2-8.5 HD3 LYS 61 - HG13 ILE 58 far 0 65 0 - 6.7-11.6 HD2 LYS 61 - HG13 ILE 58 far 0 65 0 - 7.4-10.6 HB2 LEU 87 - HG LEU 79 far 0 83 0 - 8.8-12.0 HD3 LYS 85 - HG LEU 79 far 0 81 0 - 9.2-12.5 HG3 ARG 109 - HG2 LYS 85 far 0 46 0 - 9.6-13.1 HB2 LEU 79 - HG2 LYS 85 far 0 58 0 - 9.7-11.2 HG3 ARG 109 - HG LEU 87 far 0 69 0 - 9.7-13.3 HD2 LYS 85 - HG LEU 79 far 0 60 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (1.55, 1.31, 26.38 ppm; 4.11 A): 8 out of 27 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 46 46 100 100 2.3-3.0 3.0=100 HG3 LYS 76 + HG LEU 87 OK 37 57 65 100 2.5-5.2 ~10772=40, ~11145=39...(38) QB ALA 135 + HG LEU 79 OK 35 65 75 72 4.5-5.5 9627/8760=25...(12) HG2 ARG 109 + HG LEU 79 OK 35 95 40 92 4.0-7.4 2400/2.1=30, 2392/2.1=17...(25) HD3 LYS 85 + HG2 LYS 85 OK 34 34 100 100 2.2-2.9 3.0=100 HD2 LYS 85 + HG LEU 87 OK 27 69 40 99 4.1-7.3 ~10040=41, ~10048=25...(29) HD2 LYS 76 + HG LEU 87 OK 23 65 35 99 4.3-6.5 8662/2.1=46, ~8665=37...(26) HD3 LYS 85 - HG LEU 87 poor 19 53 35 - 4.2-7.3 HG3 ARG 109 - HG LEU 79 poor 18 60 30 - 3.7-8.5 HB2 LEU 126 - HG LEU 79 far 0 85 0 - 5.1-11.1 HG2 ARG 55 - HG13 ILE 58 far 0 63 0 - 5.7-10.7 QB ALA 135 - HG2 LYS 85 far 0 31 0 - 6.0-6.9 HG3 LYS 76 - HG2 LYS 85 far 0 37 0 - 6.0-9.1 HG3 ARG 55 - HG13 ILE 58 far 0 64 0 - 6.7-10.3 QB ALA 135 - HG LEU 87 far 0 49 0 - 7.5-10.7 HD2 LYS 76 - HG2 LYS 85 far 0 43 0 - 7.5-10.4 HG2 ARG 109 - HG2 LYS 85 far 0 51 0 - 9.0-12.5 HD3 LYS 85 - HG LEU 79 far 0 71 0 - 9.2-12.5 HG2 ARG 109 - HG LEU 87 far 0 75 0 - 9.3-12.2 HB3 LEU 79 - HG LEU 87 far 0 85 0 - 9.5-12.0 HG3 ARG 109 - HG2 LYS 85 far 0 28 0 - 9.6-13.1 HB3 LEU 79 - HG2 LYS 85 far 0 58 0 - 9.6-11.0 HG3 LYS 76 - HG LEU 79 far 0 76 0 - 9.7-12.7 HG3 ARG 109 - HG LEU 87 far 0 44 0 - 9.7-13.3 HD2 LYS 85 - HG LEU 79 far 0 89 0 - 9.9-12.4 HG2 LYS 93 - HG LEU 87 far 0 57 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (1.31, 1.31, 26.38 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 82 82 - 100 HG2 LYS 85 + HG2 LYS 85 OK 51 51 - 100 HG13 ILE 58 + HG13 ILE 58 OK 50 50 - 100 Peak 2386 from cnoeabs.peaks (0.62, 1.31, 26.38 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 - HG13 ILE 58 far 0 44 0 - 5.5-8.4 QD1 LEU 126 - HG LEU 79 far 0 87 0 - 5.9-8.8 QD2 LEU 64 - HG13 ILE 58 far 0 58 0 - 6.1-9.1 QD1 LEU 126 - HG2 LYS 85 far 0 45 0 - 9.2-10.9 QD1 LEU 126 - HG LEU 87 far 0 67 0 - 9.2-11.3 QD2 LEU 79 - HG2 LYS 85 far 0 58 0 - 9.3-10.6 QD2 LEU 64 - HG LEU 79 far 0 96 0 - 9.6-11.6 QD2 LEU 79 - HG LEU 87 far 0 85 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (0.78, 1.31, 26.38 ppm; 4.57 A): 4 out of 22 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 80 + HG LEU 79 OK 90 92 100 98 4.8-5.4 8760=72, 3.2/8744=32...(22) QD1 ILE 136 + HG LEU 79 OK 46 71 90 72 3.9-5.6 9686/10979=42...(12) QG2 VAL 73 + HG LEU 79 OK 41 68 60 100 5.0-5.9 ~8739=50, ~8591=46...(22) QD2 LEU 126 - HG LEU 79 far 5 98 5 - 4.8-10.0 QD1 LEU 72 - HG LEU 87 far 3 55 5 - 5.5-9.3 QG1 VAL 80 - HG2 LYS 85 far 0 49 0 - 5.8-6.8 QG2 THR 74 - HG LEU 79 far 0 100 0 - 6.0-7.5 QG2 VAL 73 - HG LEU 87 far 0 51 0 - 6.1-7.7 QD1 LEU 79 - HG2 LYS 85 far 0 58 0 - 7.1-9.0 QG2 VAL 73 - HG2 LYS 85 far 0 33 0 - 7.3-9.8 QD2 LEU 72 - HG LEU 87 far 0 64 0 - 7.5-10.4 QD1 LEU 79 - HG LEU 87 far 0 85 0 - 7.6-9.1 QG1 VAL 80 - HG LEU 87 far 0 72 0 - 7.8-10.7 QD2 LEU 95 - HG LEU 87 far 0 84 0 - 8.7-13.6 QD2 LEU 126 - HG2 LYS 85 far 0 55 0 - 8.9-11.6 QD1 ILE 136 - HG2 LYS 85 far 0 34 0 - 9.2-11.6 QG2 THR 74 - HG LEU 87 far 0 84 0 - 9.5-10.6 QD1 LEU 72 - HG2 LYS 85 far 0 36 0 - 9.5-12.7 QD2 LEU 126 - HG LEU 87 far 0 80 0 - 9.6-12.4 QD2 LEU 95 - HG13 ILE 58 far 0 64 0 - 9.7-13.2 QD1 ILE 136 - HG LEU 87 far 0 53 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2389 from cnoeabs.peaks (8.82, 0.62, 26.93 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.1-4.2 4.9=92, 6852/6860=56...(9) Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (3.12, 0.62, 26.93 ppm; 4.25 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.8-4.1 3.8=100 HA VAL 80 + QD2 LEU 79 OK 95 97 100 98 4.0-4.9 2.8/6860=64, ~8760=34...(18) HD2 ARG 109 + QD2 LEU 79 OK 23 97 25 96 4.3-7.1 9338/8735=34...(22) HB2 TYR 70 - QD2 LEU 79 far 0 73 0 - 6.4-8.8 HA ALA 105 - QD2 LEU 79 far 0 92 0 - 8.9-10.3 HB3 PHE 106 - QD2 LEU 79 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (1.59, 0.62, 26.93 ppm; 4.12 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 109 + QD2 LEU 79 OK 29 89 35 94 3.8-7.3 3.9/8728=38, ~2400=21...(24) HB2 LEU 126 - QD2 LEU 79 far 0 65 0 - 5.2-9.6 HG3 ARG 124 - QD2 LEU 79 far 0 85 0 - 7.7-10.3 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 8.8-10.5 HB2 LEU 87 - QD2 LEU 79 far 0 83 0 - 9.1-11.6 HD3 LYS 85 - QD2 LEU 79 far 0 81 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (1.55, 0.62, 26.93 ppm; 4.10 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.7 3.1=100 HG2 ARG 109 + QD2 LEU 79 OK 37 95 40 97 3.4-6.3 3.9/8728=37, 2400/2.1=30...(28) HG3 ARG 109 - QD2 LEU 79 poor 19 60 35 91 3.8-7.3 3.9/8728=37, ~2400=21...(24) QB ALA 135 - QD2 LEU 79 far 7 65 10 - 4.7-5.8 HB2 LEU 126 - QD2 LEU 79 far 0 85 0 - 5.2-9.6 HG3 ARG 124 - QD2 LEU 79 far 0 65 0 - 7.7-10.3 HG3 LYS 76 - QD2 LEU 79 far 0 76 0 - 9.3-11.7 HD3 LYS 85 - QD2 LEU 79 far 0 71 0 - 9.5-12.3 HD2 LYS 76 - QD2 LEU 79 far 0 85 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2393 from cnoeabs.peaks (1.31, 0.62, 26.93 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 - QD2 LEU 79 far 0 100 0 - 4.9-6.1 HG2 LYS 85 - QD2 LEU 79 far 0 95 0 - 9.3-10.6 HG LEU 87 - QD2 LEU 79 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (0.62, 0.62, 26.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 79 + QD2 LEU 79 OK 100 100 - 100 Peak 2395 from cnoeabs.peaks (0.78, 0.62, 26.93 ppm; 2.95 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 136 - QD2 LEU 79 poor 14 71 20 - 3.5-4.6 QD2 LEU 126 - QD2 LEU 79 far 0 98 0 - 4.0-8.5 QG2 VAL 73 - QD2 LEU 79 far 0 68 0 - 4.1-5.2 QG2 THR 74 - QD2 LEU 79 far 0 100 0 - 4.9-5.9 QG1 VAL 80 - QD2 LEU 79 far 0 92 0 - 4.9-5.9 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 8.7-10.9 QD2 LEU 72 - QD2 LEU 79 far 0 83 0 - 9.5-10.5 QD1 LEU 72 - QD2 LEU 79 far 0 73 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (8.82, 0.78, 22.56 ppm; 4.20 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.9-4.3 4.2=98, 2.8/2398=63...(9) H LEU 79 + QG2 THR 74 OK 82 88 100 93 3.6-4.2 6851=42, 3.6/8705=40...(9) H LEU 79 + QD2 LEU 126 OK 22 56 45 88 2.9-6.6 10350/2.1=63...(11) Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (3.12, 0.78, 22.56 ppm; 3.19 A): 2 out of 18 assignments used, quality = 0.97: * HA LEU 79 + QD1 LEU 79 OK 95 100 100 95 1.9-3.6 2361=57, 10006/8616=26...(17) HB2 TYR 70 + QG2 THR 74 OK 28 58 70 68 2.8-4.4 3.0/8480=33...(8) HB3 ASN 96 - QD2 LEU 95 poor 18 89 20 - 3.8-6.3 HA VAL 80 - QD1 LEU 79 far 10 97 10 - 2.3-4.6 HD2 ARG 109 - QD1 LEU 79 far 0 97 0 - 4.2-6.2 HA LEU 79 - QG2 THR 74 far 0 88 0 - 4.8-5.5 HA LEU 79 - QD2 LEU 126 far 0 56 0 - 4.9-8.7 HB2 TYR 70 - QD2 LEU 126 far 0 34 0 - 5.0-9.5 HB2 TYR 70 - QD1 LEU 79 far 0 73 0 - 6.4-10.3 HA ALA 105 - QD1 LEU 79 far 0 92 0 - 6.7-9.1 HA VAL 80 - QD2 LEU 126 far 0 50 0 - 6.8-10.1 HB2 TYR 70 - QD2 LEU 95 far 0 67 0 - 6.8-8.9 HA ALA 105 - QD2 LEU 95 far 0 86 0 - 7.9-10.1 HA VAL 80 - QG2 THR 74 far 0 82 0 - 8.1-8.7 HB3 PHE 106 - QD1 LEU 79 far 0 100 0 - 8.6-11.1 HA LEU 79 - QD2 LEU 95 far 0 97 0 - 9.0-11.9 HA LEU 39 - QG2 THR 74 far 0 71 0 - 9.4-10.5 HA LEU 39 - QD2 LEU 95 far 0 80 0 - 9.9-11.3 Violated in 1 structures by 0.01 A. Peak 2399 from cnoeabs.peaks (1.59, 0.78, 22.56 ppm; 3.49 A): 5 out of 30 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 HG3 ARG 109 + QD1 LEU 79 OK 49 89 65 85 2.5-5.3 3.9/9271=37, 10677=16...(20) HG3 ARG 124 + QG2 THR 74 OK 34 69 60 83 2.7-5.1 1.8/11070=32, 10677=23...(9) HB2 LEU 126 + QD2 LEU 126 OK 30 30 100 100 2.1-3.2 3.1=100 HG3 ARG 124 + QD2 LEU 126 OK 27 41 65 100 3.6-5.5 11072/2.1=41...(36) HB2 LEU 126 - QG2 THR 74 far 8 51 15 - 4.0-6.0 HB2 LEU 79 - QD2 LEU 126 far 3 56 5 - 3.4-8.3 HB2 LEU 79 - QG2 THR 74 far 0 88 0 - 4.4-5.3 HB3 LEU 64 - QD2 LEU 95 far 0 74 0 - 4.5-7.2 HB2 LEU 97 - QD2 LEU 95 far 0 92 0 - 5.0-7.1 HB2 LEU 66 - QD2 LEU 95 far 0 65 0 - 5.9-7.5 HG LEU 108 - QD2 LEU 95 far 0 90 0 - 6.1-7.5 HB2 LEU 126 - QD1 LEU 79 far 0 65 0 - 6.2-10.0 HB2 LEU 87 - QD1 LEU 79 far 0 83 0 - 6.8-9.1 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 7.0-10.1 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 7.4-10.7 HD3 LYS 85 - QD2 LEU 126 far 0 38 0 - 8.0-12.1 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 8.2-10.7 HB2 LEU 87 - QD2 LEU 95 far 0 76 0 - 8.2-13.1 HD2 LYS 85 - QD2 LEU 126 far 0 27 0 - 8.2-12.4 HB2 LEU 87 - QG2 THR 74 far 0 67 0 - 8.3-11.4 HG3 ARG 124 - QD1 LEU 79 far 0 85 0 - 8.6-11.1 HD3 LYS 85 - QG2 THR 74 far 0 65 0 - 9.0-12.3 HB2 LEU 79 - QD2 LEU 95 far 0 97 0 - 9.1-12.4 HG3 ARG 109 - QG2 THR 74 far 0 73 0 - 9.2-11.8 HB2 LEU 87 - QD2 LEU 126 far 0 40 0 - 9.2-13.2 HB2 LEU 66 - QG2 THR 74 far 0 56 0 - 9.2-10.2 HD2 LYS 85 - QG2 THR 74 far 0 47 0 - 9.6-12.1 HG3 ARG 109 - QD2 LEU 95 far 0 82 0 - 9.9-13.0 HB2 LEU 66 - QD1 LEU 79 far 0 71 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.55, 0.78, 22.56 ppm; 3.50 A): 5 out of 38 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 HG2 ARG 109 + QD1 LEU 79 OK 75 95 85 93 2.6-4.8 3.9/9271=37...(29) HB2 LEU 126 + QD2 LEU 126 OK 41 41 100 100 2.1-3.2 3.1=100 HG3 ARG 109 + QD1 LEU 79 OK 34 60 70 82 2.5-5.3 3.9/9271=37, 3.0/9275=14...(20) HG3 ARG 124 + QG2 THR 74 OK 27 51 65 81 2.7-5.1 1.8/11070=32...(10) HG3 ARG 124 - QD2 LEU 126 poor 19 30 65 - 3.6-5.5 HB2 LEU 126 - QG2 THR 74 far 10 69 15 - 4.0-6.0 QB ALA 135 - QD1 LEU 79 far 3 65 5 - 3.5-5.4 HB2 LEU 29 - QD2 LEU 95 far 3 62 5 - 4.2-8.6 HB3 LEU 79 - QD2 LEU 126 far 3 56 5 - 3.6-8.1 HB3 LEU 79 - QG2 THR 74 far 0 88 0 - 4.7-6.3 HB2 LEU 66 - QD2 LEU 95 far 0 74 0 - 5.9-7.5 HG2 LYS 93 - QD2 LEU 95 far 0 69 0 - 6.1-9.2 HB2 LEU 126 - QD1 LEU 79 far 0 85 0 - 6.2-10.0 HD2 LYS 76 - QG2 THR 74 far 0 69 0 - 6.7-9.1 HG3 LYS 76 - QG2 THR 74 far 0 60 0 - 6.9-8.6 HG3 LYS 76 - QD1 LEU 79 far 0 76 0 - 7.1-9.6 HD2 LYS 76 - QD2 LEU 95 far 0 78 0 - 7.2-11.9 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 7.4-10.7 HG3 LYS 76 - QD2 LEU 95 far 0 69 0 - 7.6-10.5 HD2 LYS 76 - QD1 LEU 79 far 0 85 0 - 7.7-11.3 QB ALA 135 - QD2 LEU 126 far 0 30 0 - 7.7-10.4 HG3 LYS 76 - QD2 LEU 126 far 0 35 0 - 7.9-10.5 HD2 LYS 76 - QD2 LEU 126 far 0 41 0 - 7.9-11.3 HD3 LYS 85 - QD2 LEU 126 far 0 32 0 - 8.0-12.1 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 8.2-10.7 HD2 LYS 85 - QD2 LEU 126 far 0 44 0 - 8.2-12.4 HG3 ARG 124 - QD1 LEU 79 far 0 65 0 - 8.6-11.1 QB ALA 135 - QG2 THR 74 far 0 51 0 - 8.8-9.6 HD3 LYS 85 - QG2 THR 74 far 0 56 0 - 9.0-12.3 HG3 ARG 109 - QG2 THR 74 far 0 47 0 - 9.2-11.8 HB2 LEU 66 - QG2 THR 74 far 0 65 0 - 9.2-10.2 HG2 ARG 109 - QG2 THR 74 far 0 79 0 - 9.5-11.6 HD2 LYS 85 - QG2 THR 74 far 0 73 0 - 9.6-12.1 HG2 ARG 109 - QD2 LEU 95 far 0 89 0 - 9.7-13.7 HG2 ARG 109 - QD2 LEU 126 far 0 48 0 - 9.7-14.4 HG3 ARG 109 - QD2 LEU 95 far 0 54 0 - 9.9-13.0 HB2 LEU 66 - QD1 LEU 79 far 0 81 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2401 from cnoeabs.peaks (1.31, 0.78, 22.56 ppm; 3.08 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD1 LEU 79 OK 90 100 100 90 2.9-4.0 4.4/9937=17, 11153=17...(24) HG LEU 79 - QD2 LEU 126 far 0 56 0 - 4.8-10.0 HG LEU 79 - QG2 THR 74 far 0 88 0 - 6.0-7.5 QB ALA 104 - QD2 LEU 95 far 0 60 0 - 6.6-8.1 HG2 LYS 85 - QD1 LEU 79 far 0 95 0 - 7.1-9.0 HG LEU 87 - QD1 LEU 79 far 0 99 0 - 7.6-9.1 QB ALA 104 - QD1 LEU 79 far 0 65 0 - 8.5-10.7 HG LEU 87 - QD2 LEU 95 far 0 94 0 - 8.7-13.6 HG2 LYS 85 - QD2 LEU 126 far 0 48 0 - 8.9-11.6 HG12 ILE 83 - QD2 LEU 126 far 0 55 0 - 9.1-12.9 HG12 ILE 83 - QG2 THR 74 far 0 87 0 - 9.4-10.4 HG LEU 87 - QG2 THR 74 far 0 85 0 - 9.5-10.6 HG LEU 87 - QD2 LEU 126 far 0 53 0 - 9.6-12.4 HG13 ILE 58 - QD2 LEU 95 far 0 80 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (0.62, 0.78, 22.56 ppm; 2.67 A): 3 out of 12 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 67 71 100 95 1.8-3.1 4304=38, 9492/2.1=27...(28) QD1 LEU 126 + QD2 LEU 126 OK 42 42 100 100 1.9-2.1 2.1=100 QD2 LEU 79 - QD2 LEU 126 far 0 56 0 - 4.0-8.5 QD2 LEU 64 - QD2 LEU 95 far 0 90 0 - 4.1-5.8 QD2 LEU 79 - QG2 THR 74 far 0 88 0 - 4.9-5.9 QD1 LEU 126 - QD1 LEU 79 far 0 87 0 - 5.4-7.6 QD2 LEU 64 - QD1 LEU 79 far 0 96 0 - 6.4-9.1 QD1 ILE 56 - QD2 LEU 95 far 0 72 0 - 7.5-9.7 QD2 LEU 79 - QD2 LEU 95 far 0 97 0 - 8.7-10.9 QD2 LEU 64 - QG2 THR 74 far 0 80 0 - 8.8-9.4 QD1 LEU 126 - QD2 LEU 95 far 0 80 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2403 from cnoeabs.peaks (0.78, 0.78, 22.56 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 88 88 - 100 QD2 LEU 126 + QD2 LEU 126 OK 52 52 - 100 Peak 2405 from cnoeabs.peaks (8.49, 3.13, 67.65 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HA VAL 80 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (3.13, 3.13, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 80 + HA VAL 80 OK 100 100 - 100 Peak 2407 from cnoeabs.peaks (1.82, 3.13, 67.65 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HA VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 126 - HA VAL 80 far 0 76 0 - 6.6-10.2 HD3 LYS 86 - HA VAL 80 far 0 89 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2408 from cnoeabs.peaks (0.80, 3.13, 67.65 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + HA VAL 80 OK 100 100 100 100 2.3-2.5 3.2=100 QD1 LEU 79 - HA VAL 80 far 9 92 10 - 2.3-4.6 QD2 LEU 126 - HA VAL 80 far 0 99 0 - 6.8-10.1 QG2 THR 74 - HA VAL 80 far 0 95 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (0.89, 3.13, 67.65 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + HA VAL 80 OK 100 100 100 100 2.1-2.4 2426=100, 6865/2.8=48...(13) QG2 ILE 136 - HA VAL 80 far 0 97 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 2410 from cnoeabs.peaks (7.33, 3.13, 67.65 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HA VAL 80 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 109 - HA VAL 80 far 0 93 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (7.90, 3.13, 67.65 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA VAL 80 OK 100 100 100 100 3.6-3.9 6914/8742=74...(21) HD22 ASN 139 - HA VAL 80 far 0 100 0 - 7.3-8.0 H ASN 139 - HA VAL 80 far 0 65 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (1.75, 3.13, 67.65 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 83 + HA VAL 80 OK 100 100 100 100 2.8-3.4 2505=71, 3.2/8742=60...(18) HB2 GLU 81 - HA VAL 80 far 0 93 0 - 5.5-6.1 HB3 GLU 81 - HA VAL 80 far 0 68 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (8.49, 1.82, 30.54 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HB VAL 80 OK 100 100 100 100 2.4-2.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (3.13, 1.82, 30.54 ppm; 5.36 A): 2 out of 8 assignments used, quality = 1.00: * HA VAL 80 + HB VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 79 + HB VAL 80 OK 92 97 100 95 5.7-5.9 ~9963=39, 6870/6873=35...(13) HB3 ASN 96 - HB3 MET 68 far 3 60 5 - 6.1-9.1 HB2 TYR 70 - HB3 MET 68 far 0 81 0 - 7.0-9.0 HD2 ARG 109 - HB VAL 80 far 0 78 0 - 8.6-11.6 HD3 ARG 145 - HB2 ARG 141 far 0 80 0 - 9.6-16.1 HD2 ARG 145 - HB2 ARG 141 far 0 78 0 - 9.6-16.0 HA LEU 39 - HB3 MET 68 far 0 88 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (1.82, 1.82, 30.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HB VAL 80 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 95 95 - 100 HB3 MET 68 + HB3 MET 68 OK 88 88 - 100 Peak 2416 from cnoeabs.peaks (0.80, 1.82, 30.54 ppm; 3.17 A): 3 out of 8 assignments used, quality = 1.00: * QG1 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HB3 MET 68 OK 69 71 100 98 1.8-2.3 8428/2.9=41, 8430/1.8=36...(26) QD1 LEU 95 + HB3 MET 68 OK 61 69 90 98 2.2-4.4 ~8427=24, ~8427=24...(32) QD1 LEU 79 - HB VAL 80 far 5 92 5 - 4.1-6.2 QD2 LEU 126 - HB VAL 80 far 0 99 0 - 5.7-8.3 QG2 THR 74 - HB VAL 80 far 0 95 0 - 7.4-8.1 QG2 THR 74 - HB3 MET 68 far 0 81 0 - 9.0-9.4 QD1 LEU 79 - HB3 MET 68 far 0 78 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (0.89, 1.82, 30.54 ppm; 3.69 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 29 + HB3 MET 68 OK 25 67 40 94 3.9-7.1 2.1/9779=56, ~10992=23...(13) QD1 LEU 97 - HB3 MET 68 far 0 81 0 - 5.6-8.3 HB2 LEU 64 - HB3 MET 68 far 0 58 0 - 6.2-7.7 QG2 ILE 56 - HB3 MET 68 far 0 51 0 - 7.6-9.6 QG1 VAL 63 - HB3 MET 68 far 0 81 0 - 7.9-9.2 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 8.1-9.1 QG2 ILE 136 - HB VAL 80 far 0 97 0 - 9.6-10.1 QD1 ILE 101 - HB3 MET 68 far 0 87 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (7.33, 1.82, 30.54 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.4-2.9 6873=100, 6874/2.1=87...(14) H ASP 30 - HB3 MET 68 far 0 65 0 - 6.4-8.9 QD TYR 115 - HB3 MET 68 far 0 60 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2419 from cnoeabs.peaks (8.49, 0.80, 21.79 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * H VAL 80 + QG1 VAL 80 OK 100 100 100 100 3.7-3.8 4.0=99, 6865/2.1=84...(16) H VAL 80 - QD2 LEU 126 far 5 93 5 - 4.5-8.0 H LYS 123 - QD2 LEU 126 far 0 55 0 - 5.3-9.3 H VAL 80 - QG2 THR 74 far 0 60 0 - 5.9-6.6 H LYS 123 - QG2 THR 74 far 0 32 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (3.13, 0.80, 21.79 ppm; 3.23 A): 2 out of 10 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.3-2.5 3.2=100 HB2 TYR 70 + QG2 THR 74 OK 23 52 70 63 2.8-4.4 3.0/8761=42...(6) HA LEU 79 - QG2 THR 74 far 0 54 0 - 4.8-5.5 HA LEU 79 - QD2 LEU 126 far 0 86 0 - 4.9-8.7 HB2 TYR 70 - QD2 LEU 126 far 0 84 0 - 5.0-9.5 HA LEU 79 - QG1 VAL 80 far 0 97 0 - 6.1-6.2 HA VAL 80 - QD2 LEU 126 far 0 93 0 - 6.8-10.1 HD2 ARG 109 - QG1 VAL 80 far 0 78 0 - 6.9-9.2 HA VAL 80 - QG2 THR 74 far 0 60 0 - 8.1-8.7 HA LEU 39 - QG2 THR 74 far 0 57 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (1.82, 0.80, 21.79 ppm; 2.79 A): 3 out of 14 assignments used, quality = 1.00: * HB VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 126 + QD2 LEU 126 OK 64 65 100 98 2.1-3.2 3.1=70, 1.8/4308=53...(13) HB2 ARG 124 + QD2 LEU 126 OK 55 79 70 99 1.9-5.5 3.0/9993=31, ~9495=24...(30) HB2 ARG 124 - QG2 THR 74 poor 10 48 20 - 3.3-6.3 HB3 LEU 126 - QG2 THR 74 far 0 38 0 - 4.0-5.6 HB VAL 80 - QD2 LEU 126 far 0 93 0 - 5.7-8.3 HB3 LEU 126 - QG1 VAL 80 far 0 76 0 - 5.8-8.5 HB3 LEU 72 - QG2 THR 74 far 0 56 0 - 6.4-6.9 HB VAL 80 - QG2 THR 74 far 0 60 0 - 7.4-8.1 HD3 LYS 86 - QG1 VAL 80 far 0 89 0 - 8.4-9.8 HB3 MET 68 - QG2 THR 74 far 0 58 0 - 9.0-9.4 HB3 LEU 72 - QD2 LEU 126 far 0 89 0 - 9.3-12.1 HD3 LYS 34 - QG2 THR 74 far 0 35 0 - 9.3-13.6 HB2 ARG 124 - QG1 VAL 80 far 0 90 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (0.80, 0.80, 21.79 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 80 + QG1 VAL 80 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 91 91 - 100 QG2 THR 74 + QG2 THR 74 OK 52 52 - 100 Peak 2423 from cnoeabs.peaks (0.89, 0.80, 21.79 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 80 + QG1 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 80 - QD2 LEU 126 far 0 93 0 - 4.5-7.6 QG2 VAL 80 - QG2 THR 74 far 0 60 0 - 6.4-7.3 QG2 ILE 136 - QG1 VAL 80 far 0 97 0 - 6.9-7.7 HB3 LEU 42 - QG2 THR 74 far 0 35 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (7.33, 0.80, 21.79 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 81 + QG1 VAL 80 OK 100 100 100 100 3.0-3.7 6874=100, 6873/2.1=67...(16) H GLU 81 - QD2 LEU 126 far 0 93 0 - 5.2-7.9 H GLU 81 - QG2 THR 74 far 0 60 0 - 6.5-7.0 QD TYR 115 - QG2 THR 74 far 0 37 0 - 9.7-10.6 Violated in 6 structures by 0.01 A. Peak 2425 from cnoeabs.peaks (8.49, 0.89, 24.85 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.5 6865=100, 2.8/2426=64...(14) Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (3.13, 0.89, 24.85 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.4 2409=92, 2.8/6865=46...(12) HA LEU 79 - QG2 VAL 80 far 0 97 0 - 5.0-5.3 HD2 ARG 109 - QG2 VAL 80 far 0 78 0 - 5.7-8.8 HB2 TYR 70 - QG2 VAL 80 far 0 95 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (1.82, 0.89, 24.85 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 126 - QG2 VAL 80 far 0 76 0 - 4.4-7.2 HB2 ARG 124 - QG2 VAL 80 far 0 90 0 - 7.9-10.3 HD3 LYS 86 - QG2 VAL 80 far 0 89 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (0.80, 0.89, 24.85 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + QG2 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 79 - QG2 VAL 80 far 5 92 5 - 2.2-4.8 QD2 LEU 126 - QG2 VAL 80 far 0 99 0 - 4.5-7.6 QG2 THR 74 - QG2 VAL 80 far 0 95 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (0.89, 0.89, 24.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 80 + QG2 VAL 80 OK 100 100 - 100 Peak 2430 from cnoeabs.peaks (7.33, 0.89, 24.85 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + QG2 VAL 80 OK 100 100 100 100 3.7-4.1 6875=100, 6874/2.1=91...(15) H ARG 109 - QG2 VAL 80 far 0 93 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (7.33, 4.02, 58.92 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.8 2.9=100 H ARG 35 - HA GLU 37 far 0 73 0 - 6.4-7.0 QD PHE 43 - HA GLU 37 far 0 71 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (4.02, 4.02, 58.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 HA GLU 37 + HA GLU 37 OK 92 92 - 100 Peak 2433 from cnoeabs.peaks (1.74, 4.02, 58.92 ppm; 3.54 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 47 90 55 96 2.4-6.5 6222/2.8=44...(23) HB ILE 83 - HA GLU 81 far 0 93 0 - 5.2-5.5 HB3 ARG 35 - HA GLU 37 far 0 50 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (1.73, 4.02, 58.92 ppm; 3.55 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 47 91 55 95 2.4-6.5 6222/2.8=45, ~6223=31...(22) HB2 LYS 85 - HA GLU 81 far 0 65 0 - 4.9-6.9 HB ILE 83 - HA GLU 81 far 0 68 0 - 5.2-5.5 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (2.14, 4.02, 58.92 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-4.2 3.7=86, 1.8/2436=73...(14) HB VAL 73 - HA GLU 81 far 0 81 0 - 9.7-10.4 Violated in 7 structures by 0.07 A. Peak 2436 from cnoeabs.peaks (2.29, 4.02, 58.92 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-3.7 3.7=85, 1.8/2435=72...(13) HG2 GLU 131 - HA GLU 81 far 0 95 0 - 6.6-9.7 HG2 GLU 120 - HA GLU 81 far 0 96 0 - 9.2-12.4 HG3 GLU 120 - HA GLU 81 far 0 63 0 - 9.4-12.9 Violated in 2 structures by 0.01 A. Peak 2437 from cnoeabs.peaks (7.63, 4.02, 58.92 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: * H VAL 82 + HA GLU 81 OK 99 100 100 99 3.5-3.6 3.6=99 Violated in 13 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (8.89, 4.02, 58.92 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HA GLU 81 OK 100 100 100 100 3.2-3.6 6919=100, 6930/2439=62...(16) H LYS 34 - HA GLU 37 far 0 91 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (2.71, 4.02, 58.92 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 84 + HA GLU 81 OK 100 100 100 100 2.3-4.1 2553=85, 1.8/2561=70...(11) HB2 PHE 38 - HA GLU 37 far 0 83 0 - 5.6-6.4 HB2 PHE 43 - HA GLU 37 far 0 50 0 - 8.5-9.4 HB2 ASP 32 - HA GLU 37 far 0 67 0 - 8.8-10.1 Violated in 4 structures by 0.02 A. Peak 2440 from cnoeabs.peaks (2.78, 4.02, 58.92 ppm; 3.97 A): 4 out of 7 assignments used, quality = 1.00: * HB3 ASN 84 + HA GLU 81 OK 100 100 100 100 2.3-4.2 2561=86, 1.8/2553=70...(10) HB3 ASP 40 + HA GLU 37 OK 46 55 100 84 2.7-3.5 1.8/877=34, 4.4/6289=31...(9) HB2 ASP 41 + HA GLU 37 OK 24 88 55 50 3.8-6.1 3.8/6289=35, 796/4.9=17...(4) HB3 ASP 41 + HA GLU 37 OK 21 75 55 51 4.6-5.5 3.8/6289=35, 903/4.9=19...(4) HE3 LYS 76 - HA GLU 81 far 0 85 0 - 8.4-11.5 HE2 LYS 76 - HA GLU 81 far 0 76 0 - 9.5-12.0 HB2 ASN 128 - HA GLU 81 far 0 90 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (7.33, 1.74, 29.11 ppm; 3.83 A): 4 out of 7 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.9 4.0=90, 6880/3.0=63...(21) H GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-3.6 4.0=90, 6880/3.0=63...(21) H ARG 109 + HB3 ARG 109 OK 33 33 100 100 2.1-3.4 4.0=90, 7292/1.8=77...(13) H ARG 35 + HD2 LYS 36 OK 26 73 45 78 3.9-6.4 6194/6207=45...(5) H ASP 30 - HD2 LYS 36 far 0 67 0 - 7.2-11.0 QD PHE 43 - HD2 LYS 36 far 0 71 0 - 8.2-10.8 QD TYR 115 - HB3 ARG 109 far 0 23 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (4.02, 1.74, 29.11 ppm; 4.00 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.3-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 50 92 55 99 2.4-6.5 2.8/6222=57...(25) HB THR 107 - HB3 ARG 109 far 0 39 0 - 6.4-8.2 HA MET 113 - HB3 ARG 109 far 0 24 0 - 6.9-9.6 HB2 SER 103 - HB3 ARG 109 far 0 36 0 - 7.0-8.8 HA LYS 114 - HB3 ARG 109 far 0 24 0 - 8.9-11.2 HA LEU 69 - HB3 ARG 109 far 0 23 0 - 9.9-11.8 HA GLN 25 - HD2 LYS 36 far 0 69 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (1.74, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 90 90 - 100 HB3 GLU 81 + HB3 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 30 30 - 100 Peak 2444 from cnoeabs.peaks (1.73, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLU 81 + HB2 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 91 91 - 100 HB3 GLU 81 + HB3 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 39 39 - 100 Reference assignment not found: HB3 GLU 81 - HB2 GLU 81 Peak 2445 from cnoeabs.peaks (2.14, 1.74, 29.11 ppm; 3.71 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-2.7 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 35 0 - 6.8-9.7 HB VAL 73 - HB2 GLU 81 far 0 81 0 - 7.2-9.9 HG LEU 29 - HD2 LYS 36 far 0 77 0 - 7.6-12.4 HB VAL 73 - HB3 GLU 81 far 0 64 0 - 7.7-10.2 HB2 GLN 133 - HB3 ARG 109 far 0 39 0 - 8.9-12.7 HB2 GLU 75 - HB3 GLU 81 far 0 68 0 - 9.0-11.2 HB2 GLU 75 - HB2 GLU 81 far 0 85 0 - 9.2-11.3 HB VAL 73 - HB3 ARG 109 far 0 27 0 - 9.5-11.6 HB3 GLN 133 - HB3 ARG 109 far 0 39 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (2.29, 1.74, 29.11 ppm; 3.94 A): 2 out of 16 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.5-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 31 0 - 5.8-9.4 HG2 GLU 120 - HB2 GLU 81 far 0 96 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 95 0 - 7.4-10.8 HG3 GLU 75 - HB3 GLU 81 far 0 87 0 - 7.8-10.2 HG2 GLU 120 - HB3 GLU 81 far 0 79 0 - 7.8-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 63 0 - 7.8-10.4 HG3 GLU 120 - HB3 GLU 81 far 0 48 0 - 8.0-12.1 HG3 GLU 75 - HB2 GLU 81 far 0 100 0 - 8.1-10.7 HG2 GLU 131 - HB3 GLU 81 far 0 78 0 - 8.5-11.9 HG3 GLU 90 - HB3 GLU 81 far 0 44 0 - 9.0-11.2 HG2 GLU 90 - HB3 GLU 81 far 0 76 0 - 9.3-11.4 HG2 GLU 90 - HB2 GLU 81 far 0 93 0 - 9.8-12.8 HG3 GLU 90 - HB2 GLU 81 far 0 57 0 - 9.8-12.3 HG2 GLU 120 - HB3 ARG 109 far 0 35 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (7.63, 1.74, 29.11 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB2 GLU 81 OK 100 100 100 100 2.3-4.0 4.6=87, 2437/3.0=77...(38) H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.3-3.9 4.6=87, 2437/3.0=77...(37) H VAL 82 - HB3 ARG 109 far 0 39 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (7.33, 1.73, 29.11 ppm; 3.71 A): 4 out of 7 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.6 4.0=82, 6880/3.0=59...(22) H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.9 4.0=82, 6880/3.0=59...(21) H ARG 109 + HB3 ARG 109 OK 55 55 100 100 2.1-3.4 7293=89, 7292/1.8=74...(13) H ARG 35 + HD2 LYS 36 OK 26 76 45 75 3.9-6.4 6194/6207=43...(5) H ASP 30 - HD2 LYS 36 far 0 69 0 - 7.2-11.0 QD PHE 43 - HD2 LYS 36 far 0 74 0 - 8.2-10.8 QD TYR 115 - HB3 ARG 109 far 0 40 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (4.02, 1.73, 29.11 ppm; 3.92 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.3-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 51 94 55 98 2.4-6.5 2.8/6222=55, ~6223=39...(25) HB THR 107 - HB3 ARG 109 far 0 63 0 - 6.4-8.2 HA MET 113 - HB3 ARG 109 far 0 42 0 - 6.9-9.6 HB2 SER 103 - HB3 ARG 109 far 0 60 0 - 7.0-8.8 HA LYS 114 - HB3 ARG 109 far 0 42 0 - 8.9-11.2 HA LEU 69 - HB3 ARG 109 far 0 40 0 - 9.9-11.8 HA GLN 25 - HD2 LYS 36 far 0 72 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (1.74, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 92 92 - 100 HB2 GLU 81 + HB2 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 51 51 - 100 Reference assignment not found: HB2 GLU 81 - HB3 GLU 81 Peak 2451 from cnoeabs.peaks (1.73, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 63 63 - 100 Peak 2452 from cnoeabs.peaks (2.14, 1.73, 29.11 ppm; 3.51 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.7 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.3-3.0 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 59 0 - 6.8-9.7 HB VAL 73 - HB2 GLU 81 far 0 64 0 - 7.2-9.9 HG LEU 29 - HD2 LYS 36 far 0 80 0 - 7.6-12.4 HB VAL 73 - HB3 GLU 81 far 0 81 0 - 7.7-10.2 HB2 GLN 133 - HB3 ARG 109 far 0 64 0 - 8.9-12.7 HB2 GLU 75 - HB3 GLU 81 far 0 85 0 - 9.0-11.2 HB2 GLU 75 - HB2 GLU 81 far 0 68 0 - 9.2-11.3 HB VAL 73 - HB3 ARG 109 far 0 45 0 - 9.5-11.6 HB3 GLN 133 - HB3 ARG 109 far 0 64 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2453 from cnoeabs.peaks (2.29, 1.73, 29.11 ppm; 3.83 A): 2 out of 16 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.2-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 53 0 - 5.8-9.4 HG2 GLU 120 - HB2 GLU 81 far 0 79 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 78 0 - 7.4-10.8 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 7.8-10.2 HG2 GLU 120 - HB3 GLU 81 far 0 96 0 - 7.8-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 48 0 - 7.8-10.4 HG3 GLU 120 - HB3 GLU 81 far 0 63 0 - 8.0-12.1 HG3 GLU 75 - HB2 GLU 81 far 0 87 0 - 8.1-10.7 HG2 GLU 131 - HB3 GLU 81 far 0 95 0 - 8.5-11.9 HG3 GLU 90 - HB3 GLU 81 far 0 57 0 - 9.0-11.2 HG2 GLU 90 - HB3 GLU 81 far 0 93 0 - 9.3-11.4 HG2 GLU 90 - HB2 GLU 81 far 0 76 0 - 9.8-12.8 HG3 GLU 90 - HB2 GLU 81 far 0 44 0 - 9.8-12.3 HG2 GLU 120 - HB3 ARG 109 far 0 58 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (7.63, 1.73, 29.11 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB3 GLU 81 OK 100 100 100 100 2.3-3.9 4.6=76, 2437/3.0=72...(36) H VAL 82 + HB2 GLU 81 OK 87 87 100 100 2.3-4.0 4.6=76, 2437/3.0=72...(38) H VAL 82 - HB3 ARG 109 far 0 65 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (7.33, 2.14, 35.27 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.6-4.6 6879=88, 6880/1.8=78...(16) Violated in 19 structures by 0.53 A. Peak 2456 from cnoeabs.peaks (4.02, 2.14, 35.27 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-4.2 3.7=100 Violated in 3 structures by 0.03 A. Peak 2457 from cnoeabs.peaks (1.74, 2.14, 35.27 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.7 3.0=100 HB ILE 83 - HG2 GLU 81 far 0 93 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (1.73, 2.14, 35.27 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.3-3.0 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 65 0 - 4.3-6.8 HB ILE 83 - HG2 GLU 81 far 0 68 0 - 7.2-8.5 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (2.14, 2.14, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 Peak 2460 from cnoeabs.peaks (2.29, 2.14, 35.27 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 7.8-11.2 HG2 GLU 131 - HG2 GLU 81 far 0 95 0 - 7.8-12.7 HG3 GLU 90 - HG2 GLU 81 far 0 57 0 - 8.4-11.8 HG3 GLU 120 - HG2 GLU 81 far 0 63 0 - 8.6-11.8 HG2 GLU 90 - HG2 GLU 81 far 0 93 0 - 9.0-12.7 HG2 GLU 120 - HG2 GLU 81 far 0 96 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (7.63, 2.14, 35.27 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HG2 GLU 81 OK 100 100 100 100 3.2-4.9 6891=78, 6881/2455=69...(25) Violated in 13 structures by 0.28 A. Peak 2462 from cnoeabs.peaks (7.33, 2.29, 35.27 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.6-4.4 6880=100, 2455/1.8=71...(18) Violated in 15 structures by 0.31 A. Peak 2463 from cnoeabs.peaks (4.02, 2.29, 35.27 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.0-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (1.74, 2.29, 35.27 ppm; 3.36 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.5-3.0 3.0=100 HB ILE 83 - HG3 GLU 81 far 0 93 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 2465 from cnoeabs.peaks (1.73, 2.29, 35.27 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 0 65 0 - 4.4-7.7 HB ILE 83 - HG3 GLU 81 far 0 68 0 - 6.7-8.4 HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (2.14, 2.29, 35.27 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HG3 GLU 81 far 0 81 0 - 7.2-10.8 HB2 GLU 75 - HG3 GLU 81 far 0 85 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 2467 from cnoeabs.peaks (2.29, 2.29, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 2469 from cnoeabs.peaks (7.63, 2.98, 66.39 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HA VAL 82 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (2.98, 2.98, 66.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HA VAL 82 OK 100 100 - 100 HA VAL 71 + HA VAL 71 OK 57 57 - 100 Peak 2471 from cnoeabs.peaks (1.37, 2.98, 66.39 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + HA VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 76 - HA VAL 82 far 0 71 0 - 5.2-7.4 HG2 LYS 86 - HA VAL 82 far 0 85 0 - 6.7-8.5 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 7.2-8.0 HD3 LYS 76 - HA VAL 71 far 0 36 0 - 7.3-10.5 HB2 ARG 109 - HA VAL 82 far 0 98 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (-1.12, 2.98, 66.39 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HA VAL 82 OK 100 100 100 100 2.4-2.6 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 61 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (0.42, 2.98, 66.39 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 82 + HA VAL 82 OK 100 100 100 100 2.0-2.4 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 61 0 - 7.1-7.7 QD2 LEU 132 - HA VAL 82 far 0 73 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (7.90, 2.98, 66.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + HA VAL 82 OK 100 100 100 100 3.5-3.6 3.6=100 HD22 ASN 139 - HA VAL 82 far 0 100 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (8.56, 2.98, 66.39 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 85 + HA VAL 82 OK 100 100 100 100 3.5-4.1 6949=100, 9982/2.4=70...(18) H LEU 72 + HA VAL 71 OK 59 59 100 100 3.6-3.6 3.6=100 H LEU 72 - HA VAL 82 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (1.70, 2.98, 66.39 ppm; 4.27 A): 2 out of 7 assignments used, quality = 0.96: * HB2 LYS 85 + HA VAL 82 OK 89 100 90 99 3.5-5.6 2580=74, 6959/6949=62...(8) HB3 GLU 81 + HA VAL 82 OK 65 65 100 100 3.7-4.8 ~2437=33, ~2461=31...(29) HD2 LYS 86 - HA VAL 82 far 0 100 0 - 6.0-7.4 HG3 ARG 89 - HA VAL 82 far 0 71 0 - 7.0-11.4 HB3 ARG 109 - HA VAL 82 far 0 78 0 - 8.5-11.0 HB3 LEU 95 - HA VAL 71 far 0 61 0 - 9.4-12.6 HG LEU 66 - HA VAL 71 far 0 38 0 - 9.6-12.3 Violated in 1 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (1.86, 2.98, 66.39 ppm; 4.75 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 76 + HA VAL 82 OK 100 100 100 100 3.3-4.7 8801/2492=81, ~8655=53...(26) * HB3 LYS 85 + HA VAL 82 OK 100 100 100 100 3.3-5.6 1.8/2580=80...(10) HG LEU 69 - HA VAL 71 far 0 61 0 - 8.0-8.7 HB3 LYS 76 - HA VAL 71 far 0 61 0 - 8.5-9.1 HB3 LEU 126 - HA VAL 82 far 0 81 0 - 8.7-11.4 HG LEU 69 - HA VAL 82 far 0 100 0 - 9.1-10.2 HB3 LEU 126 - HA VAL 71 far 0 43 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (3.12, 1.37, 30.17 ppm; 4.64 A): 3 out of 10 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 2.4-3.3 2364=100, 10006/2.1=87...(15) HD2 ARG 109 + HB2 ARG 109 OK 52 52 100 100 2.5-4.1 3.6=100 HA VAL 80 + HB VAL 82 OK 38 97 40 97 5.2-5.7 2411/6906=56...(10) HB3 PHE 106 - HB2 ARG 109 poor 17 58 30 - 4.8-7.1 HA ALA 105 - HB2 ARG 109 poor 15 48 60 51 4.4-6.5 7296/7292=30...(6) HA LEU 79 - HB2 ARG 109 far 0 58 0 - 5.9-9.2 HA VAL 80 - HB2 ARG 109 far 0 52 0 - 6.2-9.4 HA ALA 105 - HB VAL 82 far 0 92 0 - 7.4-9.3 HD2 ARG 109 - HB VAL 82 far 0 97 0 - 7.9-9.4 HB2 TYR 70 - HB VAL 82 far 0 73 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (7.63, 1.37, 30.17 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + HB VAL 82 OK 100 100 100 100 2.3-2.6 6894=100, 6896/2.1=88...(20) H VAL 82 - HB2 ARG 109 far 0 58 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (2.98, 1.37, 30.17 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HB VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 82 - HB2 ARG 109 far 0 58 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 2481 from cnoeabs.peaks (1.37, 1.37, 30.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 82 + HB VAL 82 OK 100 100 - 100 HB2 ARG 109 + HB2 ARG 109 OK 54 54 - 100 Peak 2482 from cnoeabs.peaks (-1.12, 1.37, 30.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 82 - HB2 ARG 109 far 0 58 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 2483 from cnoeabs.peaks (0.42, 1.37, 30.17 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HB2 ARG 109 far 0 35 0 - 5.8-8.6 QG2 VAL 82 - HB2 ARG 109 far 0 58 0 - 6.8-8.9 QD2 LEU 132 - HB VAL 82 far 0 73 0 - 7.4-8.5 HG2 LYS 114 - HB2 ARG 109 far 0 34 0 - 7.5-12.7 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (7.90, 1.37, 30.17 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 83 + HB VAL 82 OK 100 100 100 100 2.5-2.8 4.5=100 H ILE 83 - HB2 ARG 109 far 3 58 5 - 5.3-8.2 HD22 ASN 139 - HB2 ARG 109 far 0 57 0 - 7.3-9.5 H ASN 139 - HB2 ARG 109 far 0 31 0 - 8.1-9.2 HD22 ASN 139 - HB VAL 82 far 0 100 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (7.63, -1.12, 18.38 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 82 + QG1 VAL 82 OK 100 100 100 100 3.7-3.8 6895=100, 6896/2.1=85...(21) H LYS 93 - QG1 VAL 82 far 0 97 0 - 7.2-8.1 H LEU 97 - QG1 VAL 82 far 0 83 0 - 9.9-11.1 Violated in 20 structures by 0.15 A. Peak 2486 from cnoeabs.peaks (2.98, -1.12, 18.38 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.4-2.6 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2487 from cnoeabs.peaks (1.37, -1.12, 18.38 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QG1 VAL 82 far 0 98 0 - 4.8-6.9 HD3 LYS 76 - QG1 VAL 82 far 0 71 0 - 5.1-6.8 HG2 LYS 86 - QG1 VAL 82 far 0 85 0 - 6.0-7.3 HB2 LEU 69 - QG1 VAL 82 far 0 96 0 - 7.0-8.3 HG LEU 132 - QG1 VAL 82 far 0 99 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (-1.12, -1.12, 18.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG1 VAL 82 OK 100 100 - 100 Peak 2489 from cnoeabs.peaks (0.42, -1.12, 18.38 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG1 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 73 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (7.90, -1.12, 18.38 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + QG1 VAL 82 OK 100 100 100 100 2.6-3.6 6907=100, 6906/2.1=83...(24) HD22 ASN 139 - QG1 VAL 82 far 0 100 0 - 6.7-8.1 H ASN 139 - QG1 VAL 82 far 0 65 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (7.63, 0.42, 24.59 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.0-2.7 6896=100, 6894/2.1=63...(30) H LYS 93 - QG2 VAL 82 far 0 97 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (2.98, 0.42, 24.59 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.0-2.4 3.2=87, 2.9/6896=53...(22) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (1.37, 0.42, 24.59 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 76 - QG2 VAL 82 far 0 71 0 - 4.1-5.2 HB2 ARG 109 - QG2 VAL 82 far 0 98 0 - 6.8-8.9 HB2 LEU 69 - QG2 VAL 82 far 0 96 0 - 6.9-8.3 HG2 LYS 86 - QG2 VAL 82 far 0 85 0 - 7.5-9.1 HG LEU 132 - QG2 VAL 82 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2494 from cnoeabs.peaks (-1.12, 0.42, 24.59 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2495 from cnoeabs.peaks (0.42, 0.42, 24.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 82 + QG2 VAL 82 OK 100 100 - 100 Peak 2496 from cnoeabs.peaks (7.90, 0.42, 24.59 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + QG2 VAL 82 OK 100 100 100 100 3.9-4.0 6908=100, 6906/2.1=85...(30) HD22 ASN 139 - QG2 VAL 82 far 0 100 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (7.90, 3.67, 64.81 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA ILE 83 OK 100 100 100 100 2.8-2.9 2.9=100 HD22 ASN 139 + HA ILE 83 OK 29 100 30 96 4.0-5.6 9737/3.2=52, 9734/3.0=40...(12) H ASN 139 - HA ILE 83 far 0 65 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 2498 from cnoeabs.peaks (3.67, 3.67, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HA ILE 83 OK 100 100 - 100 Peak 2499 from cnoeabs.peaks (1.75, 3.67, 64.81 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 83 + HA ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 81 - HA ILE 83 far 0 68 0 - 7.3-7.9 HB2 GLU 81 - HA ILE 83 far 0 93 0 - 7.4-8.5 HG3 ARG 89 - HA ILE 83 far 0 63 0 - 8.3-12.5 HG3 ARG 140 - HA ILE 83 far 0 95 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (0.85, 3.67, 64.81 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HA ILE 83 OK 100 100 100 100 2.3-2.5 2515=100, 2541/2539=47...(32) QG2 ILE 136 - HA ILE 83 far 0 65 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (1.30, 3.67, 64.81 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + HA ILE 83 OK 100 100 100 100 2.8-3.3 3.8=97, 2.1/2539=76...(26) HG2 LYS 85 - HA ILE 83 far 0 90 0 - 4.7-7.0 HG LEU 87 - HA ILE 83 far 0 100 0 - 5.8-8.3 HG LEU 79 - HA ILE 83 far 0 100 0 - 6.1-8.1 QB ALA 104 - HA ILE 83 far 0 73 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (1.91, 3.67, 64.81 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + HA ILE 83 OK 100 100 100 100 2.4-2.8 3.8=100 HB2 LYS 86 - HA ILE 83 far 0 100 0 - 4.8-6.1 HB ILE 136 - HA ILE 83 far 0 100 0 - 7.7-9.7 HB2 ARG 89 - HA ILE 83 far 0 85 0 - 9.0-10.6 HB3 ARG 89 - HA ILE 83 far 0 93 0 - 9.2-11.2 HB2 ARG 140 - HA ILE 83 far 0 95 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2503 from cnoeabs.peaks (0.67, 3.67, 64.81 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 3.7-3.9 2539=100, 2541/2515=75...(25) Violated in 19 structures by 0.14 A. Peak 2504 from cnoeabs.peaks (8.89, 3.67, 64.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HA ILE 83 OK 100 100 100 100 3.5-3.6 3.6=100 H MET 113 - HA ILE 83 far 0 76 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (3.13, 1.75, 38.66 ppm; 4.31 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.8-3.4 2412=100, 8742/3.2=73...(18) HD2 ARG 109 - HB ILE 83 far 0 78 0 - 5.2-7.5 HA LEU 79 - HB ILE 83 far 0 97 0 - 5.4-6.0 HA ALA 105 - HB ILE 83 far 0 68 0 - 8.9-10.5 HB3 PHE 106 - HB ILE 83 far 0 96 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (7.90, 1.75, 38.66 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + HB ILE 83 OK 100 100 100 100 2.4-2.6 6910=100, 6911/2.1=79...(34) HD22 ASN 139 - HB ILE 83 far 10 100 10 - 4.6-5.1 H ASN 139 - HB ILE 83 far 0 65 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (3.67, 1.75, 38.66 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2508 from cnoeabs.peaks (1.75, 1.75, 38.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HB ILE 83 OK 100 100 - 100 Peak 2509 from cnoeabs.peaks (0.85, 1.75, 38.66 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 136 - HB ILE 83 far 0 65 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (1.30, 1.75, 38.66 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + HB ILE 83 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 79 + HB ILE 83 OK 92 100 95 97 4.4-6.0 2542/3.2=36, 2.1/9996=30...(23) HG2 LYS 85 - HB ILE 83 far 0 90 0 - 5.9-7.0 HG LEU 87 - HB ILE 83 far 0 100 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (1.91, 1.75, 38.66 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 2.6-2.9 3.0=100 HB ILE 136 - HB ILE 83 far 0 100 0 - 6.2-7.7 HB2 LYS 86 - HB ILE 83 far 0 100 0 - 7.4-8.6 HB3 LEU 132 - HB ILE 83 far 0 97 0 - 7.4-8.1 HB2 ARG 140 - HB ILE 83 far 0 95 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2512 from cnoeabs.peaks (0.67, 1.75, 38.66 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HB ILE 83 OK 100 100 100 100 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (8.89, 1.75, 38.66 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HB ILE 83 OK 100 100 100 100 2.4-2.9 6924=100, 6925/2.1=83...(20) H MET 113 - HB ILE 83 far 0 76 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (7.90, 0.85, 16.44 ppm; 3.40 A): 3 out of 3 assignments used, quality = 1.00: * H ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.8-3.8 6911=98, 6910/2.1=68...(29) HD22 ASN 139 + QG2 ILE 83 OK 99 100 100 99 2.4-2.8 1.7/9733=64, 9737=45...(18) H ASN 139 + QG2 ILE 83 OK 53 65 95 85 3.8-4.3 3.0/10363=35...(10) Violated in 0 structures by 0.00 A. Peak 2515 from cnoeabs.peaks (3.67, 0.85, 16.44 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.5 2500=100, 2539/2541=48...(32) Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (1.75, 0.85, 16.44 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 140 - QG2 ILE 83 far 0 95 0 - 5.8-6.6 HB3 GLU 81 - QG2 ILE 83 far 0 68 0 - 7.5-7.8 HB2 GLU 81 - QG2 ILE 83 far 0 93 0 - 7.5-8.1 HB3 ARG 144 - QG2 ILE 83 far 0 76 0 - 8.3-16.7 HG3 ARG 89 - QG2 ILE 83 far 0 63 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 2517 from cnoeabs.peaks (0.85, 0.85, 16.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 83 + QG2 ILE 83 OK 100 100 - 100 Peak 2518 from cnoeabs.peaks (1.30, 0.85, 16.44 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.0-2.2 3.2=97, 2.1/2541=77...(32) HG LEU 79 - QG2 ILE 83 far 0 100 0 - 4.9-6.6 HG2 LYS 85 - QG2 ILE 83 far 0 90 0 - 5.7-7.0 HG LEU 87 - QG2 ILE 83 far 0 100 0 - 7.0-9.4 QB ALA 104 - QG2 ILE 83 far 0 73 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (1.91, 0.85, 16.44 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.9-3.2 3.2=100 HB ILE 136 + QG2 ILE 83 OK 49 100 50 98 3.9-5.6 2.9/11042=46...(22) HB2 LYS 86 - QG2 ILE 83 far 0 100 0 - 4.9-6.6 HB2 ARG 140 - QG2 ILE 83 far 0 95 0 - 6.1-7.2 HB3 LEU 132 - QG2 ILE 83 far 0 97 0 - 6.9-7.8 HB3 ARG 141 - QG2 ILE 83 far 0 68 0 - 7.4-8.6 HB3 ARG 140 - QG2 ILE 83 far 0 78 0 - 7.4-8.3 HB3 GLN 111 - QG2 ILE 83 far 0 90 0 - 9.4-10.7 HB2 ARG 89 - QG2 ILE 83 far 0 85 0 - 9.5-11.2 HB3 ARG 89 - QG2 ILE 83 far 0 93 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2520 from cnoeabs.peaks (0.67, 0.85, 16.44 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.2-3.0 2541=100, 2.1/2518=46...(29) Violated in 5 structures by 0.04 A. Peak 2521 from cnoeabs.peaks (8.89, 0.85, 16.44 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.3-3.7 6925=100, 6924/2.1=74...(21) H MET 113 - QG2 ILE 83 far 0 76 0 - 7.2-8.4 Violated in 13 structures by 0.05 A. Peak 2523 from cnoeabs.peaks (3.67, 1.30, 27.66 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.8-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (1.75, 1.30, 27.66 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 ARG 140 - HG12 ILE 83 far 0 95 0 - 8.1-9.4 HB3 GLU 81 - HG12 ILE 83 far 0 68 0 - 8.1-9.5 HB2 GLU 81 - HG12 ILE 83 far 0 93 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 2525 from cnoeabs.peaks (0.85, 1.30, 27.66 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.0-2.2 3.2=100 QG2 ILE 136 - HG12 ILE 83 poor 16 65 25 - 4.4-5.6 QD1 LEU 97 - HG12 ILE 83 far 0 71 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (1.30, 1.30, 27.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 83 + HG12 ILE 83 OK 100 100 - 100 Peak 2527 from cnoeabs.peaks (1.91, 1.30, 27.66 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: * HG13 ILE 83 + HG12 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 136 - HG12 ILE 83 far 0 100 0 - 5.5-7.3 HB2 LYS 86 - HG12 ILE 83 far 0 100 0 - 7.2-8.9 HB2 ARG 140 - HG12 ILE 83 far 0 95 0 - 8.0-10.4 HB3 LEU 132 - HG12 ILE 83 far 0 97 0 - 8.0-8.9 HB3 GLN 111 - HG12 ILE 83 far 0 90 0 - 9.3-10.4 HB3 ARG 140 - HG12 ILE 83 far 0 78 0 - 9.8-11.5 HB3 LEU 69 - HG12 ILE 83 far 0 98 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (0.67, 1.30, 27.66 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 116 - HG12 ILE 83 far 0 100 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (7.90, 1.91, 27.66 ppm; 6.19 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.0-2.7 4.4=100 HD22 ASN 139 + HG13 ILE 83 OK 100 100 100 100 6.1-7.1 9737/3.2=98, 9734/3.0=92...(11) H ASN 139 - HG13 ILE 83 far 0 65 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 2531 from cnoeabs.peaks (3.67, 1.91, 27.66 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.4-2.8 3.8=100 HD3 PRO 12 + HG3 PRO 12 OK 57 57 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 51 51 100 100 2.3-3.0 2.3=100 HA THR 92 - HB3 GLN 111 far 0 50 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2532 from cnoeabs.peaks (1.75, 1.91, 27.66 ppm; 4.57 A): 3 out of 11 assignments used, quality = 1.00: * HB ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 74 74 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 67 67 100 100 2.3-3.0 2.3=100 HB3 MET 59 - HB3 GLN 111 far 3 35 10 - 4.9-7.8 HB3 GLU 81 - HG13 ILE 83 far 0 68 0 - 6.4-8.0 HB2 GLU 81 - HG13 ILE 83 far 0 93 0 - 6.5-8.5 HG LEU 66 - HB3 GLN 111 far 0 28 0 - 6.9-8.4 HG LEU 95 - HB3 GLN 111 far 0 57 0 - 8.9-11.8 HG3 ARG 89 - HG13 ILE 83 far 0 63 0 - 9.6-13.2 HG3 ARG 140 - HG13 ILE 83 far 0 95 0 - 9.7-10.9 HB3 ARG 55 - HG2 PRO 12 far 0 47 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 2533 from cnoeabs.peaks (0.85, 1.91, 27.66 ppm; 4.18 A): 2 out of 17 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.9-3.2 3.2=100 QD1 LEU 64 + HB3 GLN 111 OK 46 58 80 100 4.0-5.5 11023/1.8=53, ~8373=41...(19) QD1 LEU 97 - HB3 GLN 111 far 0 35 0 - 5.2-10.1 QG2 ILE 136 - HG13 ILE 83 far 0 65 0 - 5.9-7.0 QG2 ILE 56 - HB3 GLN 111 far 0 54 0 - 6.2-8.0 QG2 ILE 101 - HB3 GLN 111 far 0 31 0 - 6.6-9.0 QD2 LEU 97 - HB3 GLN 111 far 0 55 0 - 6.8-9.5 QD2 LEU 97 - HG2 PRO 12 far 0 65 0 - 6.9-19.2 QG2 ILE 56 - HG3 PRO 12 far 0 72 0 - 7.9-17.4 QG2 ILE 56 - HG2 PRO 12 far 0 64 0 - 8.0-16.2 QD2 LEU 97 - HG3 PRO 12 far 0 73 0 - 8.1-20.2 QG2 ILE 136 - HB3 GLN 111 far 0 31 0 - 8.9-10.2 QG2 ILE 101 - HG2 PRO 12 far 0 38 0 - 9.1-20.6 QD1 LEU 97 - HG2 PRO 12 far 0 42 0 - 9.2-19.1 QG2 ILE 83 - HB3 GLN 111 far 0 59 0 - 9.4-10.7 QD1 LEU 97 - HG13 ILE 83 far 0 71 0 - 9.9-12.0 QD1 LEU 64 - HG13 ILE 83 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (1.30, 1.91, 27.66 ppm; 4.64 A): 2 out of 14 assignments used, quality = 1.00: * HG12 ILE 83 + HG13 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 + HG13 ILE 83 OK 94 100 95 99 3.6-5.6 2542/2.1=46, ~2401=36...(25) HG2 LYS 85 - HG13 ILE 83 far 0 90 0 - 6.2-8.2 HG13 ILE 58 - HG2 PRO 12 far 0 58 0 - 6.8-15.5 HG LEU 87 - HG13 ILE 83 far 0 100 0 - 6.8-9.1 HG13 ILE 58 - HG3 PRO 12 far 0 65 0 - 7.0-16.2 QB ALA 104 - HB3 GLN 111 far 0 36 0 - 7.2-8.6 HG12 ILE 58 - HG2 PRO 12 far 0 51 0 - 7.9-15.0 HG12 ILE 58 - HG3 PRO 12 far 0 57 0 - 8.2-16.4 QB ALA 104 - HG13 ILE 83 far 0 73 0 - 9.0-10.6 HG12 ILE 83 - HB3 GLN 111 far 0 59 0 - 9.3-10.4 HG12 ILE 58 - HB3 GLN 111 far 0 42 0 - 9.4-12.0 HG13 ILE 58 - HB3 GLN 111 far 0 49 0 - 9.4-12.4 HG LEU 79 - HB3 GLN 111 far 0 58 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (1.91, 1.91, 27.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + HG13 ILE 83 OK 100 100 - 100 HG3 PRO 12 + HG3 PRO 12 OK 73 73 - 100 HG2 PRO 12 + HG2 PRO 12 OK 62 62 - 100 HB3 GLN 111 + HB3 GLN 111 OK 48 48 - 100 Peak 2536 from cnoeabs.peaks (0.67, 1.91, 27.66 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HB3 GLN 111 far 3 57 5 - 5.0-7.4 HB3 LEU 116 - HB3 GLN 111 far 0 58 0 - 7.7-9.6 QD1 ILE 83 - HB3 GLN 111 far 0 59 0 - 8.4-9.0 QD2 LEU 39 - HB3 GLN 111 far 0 57 0 - 8.7-10.2 HB3 LEU 116 - HG13 ILE 83 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2537 from cnoeabs.peaks (8.89, 1.91, 27.66 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H ASN 84 + HG13 ILE 83 OK 100 100 100 100 4.1-4.6 6927=100, 3.2/6913=100...(23) H MET 113 + HB3 GLN 111 OK 37 38 100 99 5.1-6.0 3.9/7360=81, ~3613=79...(5) H MET 113 + HG13 ILE 83 OK 36 76 70 68 7.0-8.3 10247/10020=34...(6) Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (7.90, 0.67, 15.13 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.4-3.2 6914=100, 6913/2.1=70...(29) HD22 ASN 139 - QD1 ILE 83 far 0 100 0 - 5.7-6.1 H ASN 139 - QD1 ILE 83 far 0 65 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2539 from cnoeabs.peaks (3.67, 0.67, 15.13 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 3.7-3.9 2503=98, 2515/2541=72...(25) Violated in 20 structures by 0.24 A. Peak 2540 from cnoeabs.peaks (1.75, 0.67, 15.13 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.0-2.3 3.2=100 HB2 GLU 81 - QD1 ILE 83 far 0 93 0 - 5.3-6.9 HB3 GLU 81 - QD1 ILE 83 far 0 68 0 - 5.8-7.0 HG3 ARG 140 - QD1 ILE 83 far 0 95 0 - 7.9-8.8 HG3 ARG 89 - QD1 ILE 83 far 0 63 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (0.85, 0.67, 15.13 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.2-3.0 2520=94, 2518/2.1=43...(29) QG2 ILE 136 - QD1 ILE 83 far 0 65 0 - 4.2-5.3 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 8.7-9.3 QD1 LEU 97 - QD1 ILE 83 far 0 71 0 - 9.1-11.4 Violated in 7 structures by 0.06 A. Peak 2542 from cnoeabs.peaks (1.30, 0.67, 15.13 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 79 + QD1 ILE 83 OK 88 100 100 88 1.8-3.5 10979/10018=25...(22) HG2 LYS 85 - QD1 ILE 83 far 0 90 0 - 6.3-7.7 HG LEU 87 - QD1 ILE 83 far 0 100 0 - 6.9-9.3 QB ALA 104 - QD1 ILE 83 far 0 73 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2543 from cnoeabs.peaks (1.91, 0.67, 15.13 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: * HG13 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 136 - QD1 ILE 83 far 0 100 0 - 4.6-6.4 HB3 LEU 132 - QD1 ILE 83 far 0 97 0 - 5.1-5.9 HB2 LYS 86 - QD1 ILE 83 far 0 100 0 - 7.6-8.9 HB2 ARG 140 - QD1 ILE 83 far 0 95 0 - 7.9-9.5 HB3 LEU 69 - QD1 ILE 83 far 0 98 0 - 8.1-9.9 HB3 GLN 111 - QD1 ILE 83 far 0 90 0 - 8.4-9.0 HB3 ARG 140 - QD1 ILE 83 far 0 78 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2544 from cnoeabs.peaks (0.67, 0.67, 15.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QD1 ILE 83 OK 100 100 - 100 Peak 2545 from cnoeabs.peaks (8.89, 0.67, 15.13 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + QD1 ILE 83 OK 100 100 100 100 3.7-4.3 6928=100, 6925/2541=85...(21) H MET 113 - QD1 ILE 83 poor 19 76 30 81 4.9-5.9 4.9/10779=32...(10) Violated in 2 structures by 0.00 A. Peak 2546 from cnoeabs.peaks (8.89, 4.43, 55.60 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HA ASN 84 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2547 from cnoeabs.peaks (4.43, 4.43, 55.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HA ASN 84 OK 100 100 - 100 Peak 2548 from cnoeabs.peaks (2.71, 4.43, 55.60 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HA ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 83 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2549 from cnoeabs.peaks (2.78, 4.43, 55.60 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HA ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ASN 139 - HA ASN 84 far 0 76 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (6.64, 4.43, 55.60 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HA ASN 84 OK 100 100 100 100 4.3-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (7.43, 4.43, 55.60 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HA ASN 84 OK 100 100 100 100 4.1-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 2552 from cnoeabs.peaks (8.56, 4.43, 55.60 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HA ASN 84 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2553 from cnoeabs.peaks (4.02, 2.71, 37.92 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + HB2 ASN 84 OK 100 100 100 100 2.3-4.1 2439=100, 2561/1.8=90...(11) HB2 SER 138 - HB2 ASN 84 far 0 73 0 - 5.9-8.5 HB3 SER 138 - HB2 ASN 84 far 0 73 0 - 5.9-7.9 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (8.89, 2.71, 37.92 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.2-3.6 6930=100, 6931/1.8=90...(12) Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (4.43, 2.71, 37.92 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2556 from cnoeabs.peaks (2.71, 2.71, 37.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 84 + HB2 ASN 84 OK 100 100 - 100 Peak 2557 from cnoeabs.peaks (2.78, 2.71, 37.92 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 84 + HB2 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 139 - HB2 ASN 84 far 0 76 0 - 8.9-10.4 HE3 LYS 76 - HB2 ASN 84 far 0 85 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (6.64, 2.71, 37.92 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HB2 ASN 84 OK 100 100 100 100 3.4-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (7.43, 2.71, 37.92 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.1-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (8.56, 2.71, 37.92 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HB2 ASN 84 OK 100 100 100 100 2.5-3.4 4.7=89, 3.1/6930=83...(14) Violated in 0 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (4.02, 2.78, 37.92 ppm; 4.61 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB3 ASN 84 OK 100 100 100 100 2.3-4.2 2439/1.8=92...(10) HB2 SER 138 - HB3 ASN 84 far 0 73 0 - 5.7-8.2 HB3 SER 138 - HB3 ASN 84 far 0 73 0 - 5.7-8.1 HA LYS 123 - HB3 TYR 119 far 0 99 0 - 6.0-9.0 HA MET 113 - HB3 TYR 119 far 0 74 0 - 6.7-9.2 HA GLU 122 - HB3 TYR 119 far 0 74 0 - 6.8-8.1 HA LYS 114 - HB3 TYR 119 far 0 74 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2562 from cnoeabs.peaks (8.89, 2.78, 37.92 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.1-3.6 4.0=100 H MET 113 - HB3 TYR 119 far 0 74 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (4.43, 2.78, 37.92 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 41 - HB3 TYR 119 far 0 66 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (2.71, 2.78, 37.92 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 84 + HB3 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB3 TYR 119 far 0 99 0 - 5.0-9.9 HB3 TYR 70 - HB3 TYR 119 far 0 93 0 - 5.1-7.7 HB3 GLU 120 - HB3 TYR 119 far 0 96 0 - 5.3-6.5 HB3 TYR 115 - HB3 TYR 119 far 0 69 0 - 6.1-8.3 HB2 PHE 38 - HB3 TYR 119 far 0 93 0 - 6.2-9.6 HB3 CYS 121 - HB3 TYR 119 far 0 98 0 - 6.9-9.3 HB2 PHE 43 - HB3 TYR 119 far 0 58 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (2.78, 2.78, 37.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB3 ASN 84 OK 100 100 - 100 HB3 TYR 119 + HB3 TYR 119 OK 99 99 - 100 Peak 2566 from cnoeabs.peaks (6.64, 2.78, 37.92 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HB3 ASN 84 OK 100 100 100 100 3.4-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2567 from cnoeabs.peaks (7.43, 2.78, 37.92 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.1-3.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (8.56, 2.78, 37.92 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 85 + HB3 ASN 84 OK 100 100 100 100 2.5-3.6 4.7=100 H CYS 121 + HB3 TYR 119 OK 41 85 55 88 5.0-6.3 7493/4.4=50, ~7505=38...(6) H MET 46 - HB3 TYR 119 far 0 74 0 - 6.2-9.3 H ASP 40 - HB3 TYR 119 far 0 94 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (8.56, 4.22, 55.53 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (4.22, 4.22, 55.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HA LYS 85 OK 100 100 - 100 Peak 2571 from cnoeabs.peaks (1.70, 4.22, 55.53 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 86 + HA LYS 85 OK 24 100 30 79 2.6-5.2 2725/3.6=37...(8) HB3 GLU 81 - HA LYS 85 far 0 65 0 - 6.1-8.5 HG3 ARG 89 - HA LYS 85 far 0 71 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 2572 from cnoeabs.peaks (1.86, 4.22, 55.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (1.32, 4.22, 55.53 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-3.6 2605=91, 1.8/2574=60...(39) HG LEU 87 - HA LYS 85 far 0 83 0 - 4.5-7.9 HD3 LYS 76 - HA LYS 85 far 0 73 0 - 8.5-11.7 HG12 ILE 83 - HA LYS 85 far 0 90 0 - 9.1-9.7 Violated in 3 structures by 0.06 A. Peak 2574 from cnoeabs.peaks (1.52, 4.22, 55.53 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.6-4.0 2616=98, 1.8/2573=81...(45) QB ALA 135 - HA LYS 85 far 0 100 0 - 6.5-7.6 HG3 LYS 76 - HA LYS 85 far 0 99 0 - 8.3-9.9 HD2 LYS 76 - HA LYS 85 far 0 97 0 - 8.7-11.5 Violated in 20 structures by 0.36 A. Peak 2575 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.80: HD3 LYS 85 + HA LYS 85 OK 59 99 60 100 3.7-5.4 3.0/2573=70, 3.0/2616=63...(43) * HD2 LYS 85 + HA LYS 85 OK 50 100 50 100 3.6-5.4 3.0/2573=70, 3.0/2616=63...(44) Violated in 4 structures by 0.08 A. Peak 2576 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.78: * HD3 LYS 85 + HA LYS 85 OK 60 100 60 100 3.7-5.4 3.0/2573=69, 3.0/2616=62...(43) HD2 LYS 85 + HA LYS 85 OK 44 99 45 100 3.6-5.4 3.0/2573=69, 3.0/2616=62...(44) Violated in 5 structures by 0.08 A. Peak 2577 from cnoeabs.peaks (2.95, 4.22, 55.53 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.5-6.0 3.5/2573=91, 3.5/2574=87...(43) HE3 LYS 85 + HA LYS 85 OK 95 100 95 100 3.6-6.4 3.5/2573=91, 3.5/2574=87...(43) Violated in 1 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (2.94, 4.22, 55.53 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.5-6.0 3.5/2573=91, 3.5/2574=87...(43) * HE3 LYS 85 + HA LYS 85 OK 95 100 95 100 3.6-6.4 3.5/2573=91, 3.5/2574=87...(43) Violated in 1 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (7.55, 4.22, 55.53 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HA LYS 85 OK 100 100 100 100 3.3-3.4 3.6=100 H TRP 88 - HA LYS 85 far 0 87 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (2.98, 1.70, 31.43 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + HB2 LYS 85 OK 100 100 100 100 3.5-5.6 6949/6959=84...(8) Violated in 2 structures by 0.02 A. Peak 2581 from cnoeabs.peaks (8.56, 1.70, 31.43 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.9-3.6 6959=100, 6960/1.8=87...(29) Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (4.22, 1.70, 31.43 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2583 from cnoeabs.peaks (1.70, 1.70, 31.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 85 + HB2 LYS 85 OK 100 100 - 100 Peak 2584 from cnoeabs.peaks (1.86, 1.70, 31.43 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 76 - HB2 LYS 85 far 0 100 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (1.32, 1.70, 31.43 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 + HB2 LYS 85 OK 62 83 75 100 1.8-7.0 7003/6996=47...(36) HD3 LYS 76 - HB2 LYS 85 far 0 73 0 - 5.5-9.7 HG12 ILE 83 - HB2 LYS 85 far 0 90 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (1.52, 1.70, 31.43 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 - HB2 LYS 85 far 5 97 5 - 5.8-9.8 HG3 LYS 76 - HB2 LYS 85 far 0 99 0 - 6.1-8.5 QB ALA 135 - HB2 LYS 85 far 0 100 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 2587 from cnoeabs.peaks (1.57, 1.70, 31.43 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.8-4.0 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.3-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (1.57, 1.70, 31.43 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.3-4.0 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.8-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (2.98, 1.86, 31.43 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 82 + HB3 LYS 85 OK 100 100 100 100 3.3-5.6 2580/1.8=100...(10) HA VAL 82 + HB3 LYS 76 OK 69 69 100 100 3.3-4.7 2492/8801=91, ~8655=90...(26) HA VAL 71 - HB3 LYS 76 far 0 64 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (8.56, 1.86, 31.43 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.9-3.6 3.9=100 H MET 46 - HB3 LYS 48 far 0 36 0 - 5.1-6.5 H MET 46 - HB2 LYS 48 far 0 45 0 - 6.5-7.7 H LYS 85 - HB3 LYS 76 far 0 69 0 - 6.6-7.5 H LEU 72 - HB3 LYS 76 far 0 67 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 2594 from cnoeabs.peaks (4.22, 1.86, 31.43 ppm; 3.59 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HA PHE 45 + HB3 LYS 48 OK 53 55 100 98 3.2-4.4 1020=86, 10469/2.9=35...(10) HA PHE 45 - HB2 LYS 48 far 0 68 0 - 4.6-5.6 HA PHE 43 - HB3 LYS 48 far 0 31 0 - 7.7-9.0 HA LYS 85 - HB3 LYS 76 far 0 69 0 - 8.2-9.4 HA PHE 43 - HB2 LYS 48 far 0 40 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (1.70, 1.86, 31.43 ppm; 3.09 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 48 + HB2 LYS 48 OK 30 38 80 100 2.1-4.1 3.6=63, 1179/2.9=17...(66) HD3 LYS 48 + HB3 LYS 48 OK 30 30 100 100 2.3-3.6 3.6=63, 1179/2.9=17...(71) HB3 GLU 81 - HB3 LYS 76 poor 13 38 35 - 3.4-5.7 HD2 LYS 86 - HB3 LYS 85 far 0 100 0 - 4.6-7.1 HB3 GLU 81 - HB3 LYS 85 far 0 65 0 - 4.9-7.8 HB2 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.7-7.8 HG3 ARG 89 - HB3 LYS 76 far 0 42 0 - 8.2-12.5 HG3 ARG 89 - HB3 LYS 85 far 0 71 0 - 8.5-13.0 HD2 LYS 86 - HB3 LYS 76 far 0 69 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (1.86, 1.86, 31.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HB3 LYS 85 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 68 68 - 100 HB2 LYS 48 + HB2 LYS 48 OK 67 67 - 100 HB3 LYS 48 + HB3 LYS 48 OK 49 49 - 100 Peak 2597 from cnoeabs.peaks (1.32, 1.86, 31.43 ppm; 3.57 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 87 + HB3 LYS 85 OK 66 83 80 100 3.3-6.8 2.1/8897=45, 2.1/8891=38...(30) HD3 LYS 76 + HB3 LYS 76 OK 43 43 100 100 3.0-4.2 3.5=100 HG LEU 87 - HB3 LYS 76 far 3 50 5 - 4.3-5.2 HB3 ARG 49 - HB2 LYS 48 far 0 47 0 - 5.4-7.1 HG2 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.4-7.8 HB3 ARG 49 - HB3 LYS 48 far 0 37 0 - 5.8-7.3 HD3 LYS 76 - HB3 LYS 85 far 0 73 0 - 5.8-10.1 HG LEU 79 - HB3 LYS 76 far 0 61 0 - 8.8-10.3 HG12 ILE 83 - HB3 LYS 85 far 0 90 0 - 8.9-10.7 HG12 ILE 83 - HB3 LYS 76 far 0 57 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2598 from cnoeabs.peaks (1.52, 1.86, 31.43 ppm; 3.90 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 67 67 100 100 2.2-2.8 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 63 63 100 100 2.0-3.9 3.5=100 HG3 LYS 85 - HB3 LYS 76 far 3 69 5 - 4.4-6.2 HG3 LYS 76 - HB3 LYS 85 far 0 99 0 - 5.4-8.6 HD2 LYS 76 - HB3 LYS 85 far 0 97 0 - 6.8-9.7 QB ALA 135 - HB3 LYS 85 far 0 100 0 - 7.7-8.6 QB ALA 135 - HB3 LYS 76 far 0 69 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (1.57, 1.86, 31.43 ppm; 3.92 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.1-4.0 3.6=100 HD3 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.0-3.6 3.6=100 HD3 LYS 85 - HB3 LYS 76 far 7 66 10 - 3.6-8.2 HD2 LYS 85 - HB3 LYS 76 far 3 69 5 - 3.8-8.5 HB2 LEU 126 - HB3 LYS 76 far 0 69 0 - 7.7-10.1 HB2 LEU 79 - HB3 LYS 76 far 0 34 0 - 7.9-9.1 HB3 LEU 79 - HB3 LYS 76 far 0 55 0 - 8.0-9.5 HG3 ARG 109 - HB3 LYS 85 far 0 96 0 - 9.5-14.1 HG3 ARG 109 - HB3 LYS 76 far 0 62 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (1.57, 1.86, 31.43 ppm; 3.93 A): 4 out of 11 assignments used, quality = 1.00: * HD3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-3.6 3.6=100 HD2 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.1-4.0 3.6=100 HG3 LYS 48 + HB2 LYS 48 OK 38 38 100 100 2.7-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 30 30 100 100 2.2-2.8 2.9=100 HD3 LYS 85 - HB3 LYS 76 far 7 69 10 - 3.6-8.2 HD2 LYS 85 - HB3 LYS 76 far 3 66 5 - 3.8-8.5 HB2 LEU 126 - HB3 LYS 76 far 0 67 0 - 7.7-10.1 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 7.9-9.1 HB3 LEU 79 - HB3 LYS 76 far 0 42 0 - 8.0-9.5 HG3 ARG 109 - HB3 LYS 85 far 0 100 0 - 9.5-14.1 HG3 ARG 109 - HB3 LYS 76 far 0 68 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 8 out of 9 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE2 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.7-4.8 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 57 69 95 87 3.8-8.3 11509/2.9=40, ~11509=18...(17) HE2 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.6-4.7 4.9=100 HE3 LYS 85 + HB3 LYS 76 OK 55 68 95 85 3.9-8.7 ~11509=35, 11509/2.9=21...(16) HA VAL 71 - HB3 LYS 76 far 0 45 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 8 out of 9 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.7-4.8 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 67 67 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.6-4.7 4.9=100 HE3 LYS 85 + HB3 LYS 76 OK 56 69 95 85 3.9-8.7 ~11509=35, 11509/2.9=21...(16) HE2 LYS 85 + HB3 LYS 76 OK 55 68 95 86 3.8-8.3 11509/2.9=40, ~11509=18...(17) HE2 LYS 48 + HB3 LYS 48 OK 54 54 100 100 2.6-4.6 4.9=100 HA VAL 71 - HB3 LYS 76 far 0 36 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (8.56, 1.32, 25.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.7-2.2 6962/1.8=80, 6961=70...(39) H CYS 121 - HG LEU 79 far 0 45 0 - 7.1-9.8 H LYS 85 - HG LEU 79 far 0 58 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (4.22, 1.32, 25.93 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.8-3.6 2573=100, 2574/1.8=63...(42) Violated in 3 structures by 0.04 A. Peak 2606 from cnoeabs.peaks (1.70, 1.32, 25.93 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 81 + HG2 LYS 85 OK 21 65 35 93 3.5-5.6 3.0/8780=30, 3.0/8787=27...(22) HD2 LYS 86 - HG2 LYS 85 far 0 100 0 - 5.0-6.7 HB3 ARG 109 - HG LEU 79 far 0 39 0 - 5.5-9.5 HB3 GLU 81 - HG LEU 79 far 0 31 0 - 6.9-8.4 HD2 LYS 86 - HG LEU 79 far 0 58 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2607 from cnoeabs.peaks (1.86, 1.32, 25.93 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 76 - HG2 LYS 85 far 0 100 0 - 5.4-7.8 HB3 LEU 126 - HG LEU 79 far 0 40 0 - 6.2-10.5 HG LEU 69 - HG LEU 79 far 0 58 0 - 7.8-9.3 HB3 LYS 76 - HG LEU 79 far 0 58 0 - 8.8-10.3 HB3 LEU 126 - HG2 LYS 85 far 0 81 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (1.32, 1.32, 25.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 85 + HG2 LYS 85 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 51 51 - 100 Peak 2609 from cnoeabs.peaks (1.52, 1.32, 25.93 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 135 - HG LEU 79 far 0 58 0 - 4.5-5.5 QB ALA 135 - HG2 LYS 85 far 0 100 0 - 6.0-6.9 HG3 LYS 76 - HG2 LYS 85 far 0 99 0 - 6.0-9.1 HD2 LYS 76 - HG2 LYS 85 far 0 97 0 - 7.5-10.4 HG3 LYS 85 - HG LEU 79 far 0 58 0 - 9.0-10.0 HG3 LYS 76 - HG LEU 79 far 0 56 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (1.57, 1.32, 25.93 ppm; 3.21 A): 4 out of 13 assignments used, quality = 1.00: * HD2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.2-2.9 3.0=100 HB3 LEU 79 + HG LEU 79 OK 46 46 100 100 2.4-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 28 28 100 100 2.5-3.0 3.0=100 HG3 ARG 109 - HG LEU 79 far 5 52 10 - 3.7-8.5 HG2 ARG 109 - HG LEU 79 far 3 58 5 - 4.0-7.4 HB2 LEU 126 - HG LEU 79 far 0 58 0 - 5.1-11.1 HG2 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.0-12.5 HD3 LYS 85 - HG LEU 79 far 0 56 0 - 9.2-12.5 HG3 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.6-13.1 HB3 LEU 79 - HG2 LYS 85 far 0 89 0 - 9.6-11.0 HB2 LEU 79 - HG2 LYS 85 far 0 60 0 - 9.7-11.2 HD2 LYS 85 - HG LEU 79 far 0 58 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (1.57, 1.32, 25.93 ppm; 3.17 A): 4 out of 13 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 40 40 100 100 2.5-3.0 3.0=100 HB3 LEU 79 + HG LEU 79 OK 34 34 100 100 2.4-3.0 3.0=100 HG3 ARG 109 - HG LEU 79 far 3 58 5 - 3.7-8.5 HG2 ARG 109 - HG LEU 79 far 3 52 5 - 4.0-7.4 HB2 LEU 126 - HG LEU 79 far 0 57 0 - 5.1-11.1 HG2 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.0-12.5 HD3 LYS 85 - HG LEU 79 far 0 58 0 - 9.2-12.5 HG3 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.6-13.1 HB3 LEU 79 - HG2 LYS 85 far 0 71 0 - 9.6-11.0 HB2 LEU 79 - HG2 LYS 85 far 0 81 0 - 9.7-11.2 HD2 LYS 85 - HG LEU 79 far 0 56 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (2.95, 1.32, 25.93 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2613 from cnoeabs.peaks (2.94, 1.32, 25.93 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (8.56, 1.52, 25.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.3 6962=100, 2604/1.8=79...(44) Violated in 0 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (4.22, 1.52, 25.93 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.6-4.0 2574=100, 2573/1.8=81...(45) Violated in 20 structures by 0.33 A. Peak 2617 from cnoeabs.peaks (1.70, 1.52, 25.93 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HG3 LYS 85 OK 42 65 70 91 2.2-6.5 3.0/8779=38, ~8780=19...(24) HD2 LYS 86 - HG3 LYS 85 far 0 100 0 - 5.8-7.1 HG3 ARG 89 - HG3 LYS 85 far 0 71 0 - 8.9-13.2 HB3 ARG 109 - HG3 LYS 85 far 0 78 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2618 from cnoeabs.peaks (1.86, 1.52, 25.93 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 76 - HG3 LYS 85 far 0 100 0 - 4.4-6.2 HB3 LEU 126 - HG3 LYS 85 far 0 81 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (1.32, 1.52, 25.93 ppm; 2.66 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 + HG3 LYS 85 OK 46 83 60 92 2.8-6.6 ~10040=23, 2.1/10041=17...(36) HD3 LYS 76 - HG3 LYS 85 far 0 73 0 - 5.8-9.2 HG12 ILE 83 - HG3 LYS 85 far 0 90 0 - 8.1-8.9 HG LEU 79 - HG3 LYS 85 far 0 95 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (1.52, 1.52, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 85 + HG3 LYS 85 OK 100 100 - 100 Peak 2621 from cnoeabs.peaks (1.57, 1.52, 25.93 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.3-12.6 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.4-10.7 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.5-12.7 HB2 LEU 79 - HG3 LYS 85 far 0 60 0 - 9.7-10.6 HG2 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2622 from cnoeabs.peaks (1.57, 1.52, 25.93 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.3-12.6 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.4-10.7 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.5-12.7 HB2 LEU 79 - HG3 LYS 85 far 0 81 0 - 9.7-10.6 HG2 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2623 from cnoeabs.peaks (2.95, 1.52, 25.93 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-4.1 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (2.94, 1.52, 25.93 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (8.56, 1.57, 28.74 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 85 + HD2 LYS 85 OK 100 100 100 100 3.2-4.5 6962/3.0=88, 2604/3.0=83...(43) H LYS 85 + HD3 LYS 85 OK 96 96 100 100 3.8-4.5 6962/3.0=88, 2604/3.0=83...(42) Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.99: * HA LYS 85 + HD2 LYS 85 OK 95 100 95 100 3.6-5.4 2573/3.0=77, 2574/3.0=71...(44) HA LYS 85 + HD3 LYS 85 OK 86 96 90 100 3.7-5.4 2573/3.0=77, 2574/3.0=71...(43) Violated in 3 structures by 0.03 A. Peak 2628 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 4.75 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.8-4.0 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-4.0 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 59 65 90 100 3.5-6.8 ~8779=42, ~8779=40...(31) HB3 GLU 81 + HD3 LYS 85 OK 50 58 85 100 2.7-6.4 ~8779=42, ~8779=40...(30) HD2 LYS 86 - HD3 LYS 85 far 0 96 0 - 6.3-9.1 HD2 LYS 86 - HD2 LYS 85 far 0 100 0 - 7.0-9.1 HG3 ARG 89 - HD2 LYS 85 far 0 71 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (1.86, 1.57, 28.74 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.1-4.0 3.6=100 HB3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.0-3.6 3.6=100 HB3 LYS 76 - HD3 LYS 85 far 9 95 10 - 3.6-8.2 HB3 LYS 76 - HD2 LYS 85 far 5 100 5 - 3.8-8.5 HB3 LEU 126 - HD3 LYS 85 far 0 73 0 - 8.6-12.7 HB3 LEU 126 - HD2 LYS 85 far 0 81 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2630 from cnoeabs.peaks (1.32, 1.57, 28.74 ppm; 3.31 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-2.9 3.0=100 HG LEU 87 - HD2 LYS 85 far 8 83 10 - 4.1-7.3 HG LEU 87 - HD3 LYS 85 far 4 75 5 - 4.2-7.3 HD3 LYS 76 - HD2 LYS 85 far 0 73 0 - 4.3-11.0 HD3 LYS 76 - HD3 LYS 85 far 0 66 0 - 5.0-10.5 HG12 ILE 83 - HD3 LYS 85 far 0 83 0 - 9.0-11.5 HG LEU 79 - HD3 LYS 85 far 0 87 0 - 9.2-12.5 HG12 ILE 83 - HD2 LYS 85 far 0 90 0 - 9.5-11.6 HG LEU 79 - HD2 LYS 85 far 0 95 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (1.52, 1.57, 28.74 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 9 93 10 - 4.7-9.2 HG3 LYS 76 - HD2 LYS 85 far 5 99 5 - 4.4-9.7 HD2 LYS 76 - HD3 LYS 85 far 0 90 0 - 5.7-9.2 HD2 LYS 76 - HD2 LYS 85 far 0 97 0 - 5.9-10.2 QB ALA 135 - HD3 LYS 85 far 0 95 0 - 7.5-9.0 QB ALA 135 - HD2 LYS 85 far 0 100 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 85 + HD2 LYS 85 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 93 93 - 100 Peak 2633 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 85 + HD2 LYS 85 OK 99 99 - 100 HD3 LYS 85 + HD3 LYS 85 OK 96 96 - 100 Reference assignment not found: HD3 LYS 85 - HD2 LYS 85 Peak 2634 from cnoeabs.peaks (2.95, 1.57, 28.74 ppm; 3.78 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (2.94, 1.57, 28.74 ppm; 3.78 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2637 from cnoeabs.peaks (8.56, 1.57, 28.74 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 85 + HD3 LYS 85 OK 100 100 100 100 3.8-4.5 6962/3.0=86, 2604/3.0=82...(42) H LYS 85 + HD2 LYS 85 OK 96 96 100 100 3.2-4.5 6962/3.0=86, 2604/3.0=82...(43) Violated in 0 structures by 0.00 A. Peak 2638 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.17 A): 2 out of 8 assignments used, quality = 0.99: HA LYS 85 + HD2 LYS 85 OK 91 96 95 100 3.6-5.4 2573/3.0=79, 2574/3.0=73...(44) * HA LYS 85 + HD3 LYS 85 OK 90 100 90 100 3.7-5.4 2573/3.0=79, 2574/3.0=73...(43) HA ILE 101 - HD2 LYS 61 far 0 53 0 - 6.8-12.0 HA ILE 101 - HD3 LYS 61 far 0 53 0 - 7.2-12.1 HB THR 102 - HD3 LYS 61 far 0 55 0 - 7.6-16.6 HB THR 102 - HD2 LYS 61 far 0 55 0 - 8.6-16.5 HA THR 102 - HD3 LYS 61 far 0 55 0 - 9.1-16.1 HA THR 102 - HD2 LYS 61 far 0 55 0 - 9.9-15.9 Violated in 3 structures by 0.02 A. Peak 2639 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 3.49 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-4.0 3.6=93, 1.8/2640=36...(51) HB2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.8-4.0 3.6=93, 1.8/2640=34...(53) HB3 GLU 81 + HD2 LYS 85 OK 28 58 50 97 3.5-6.8 ~8779=19, ~8779=19...(31) HB3 GLU 81 - HD3 LYS 85 poor 20 65 30 - 2.7-6.4 HD2 LYS 86 - HD3 LYS 85 far 0 100 0 - 6.3-9.1 HB ILE 58 - HD3 LYS 61 far 0 58 0 - 6.6-9.5 HB ILE 58 - HD2 LYS 61 far 0 58 0 - 6.7-9.9 HD2 LYS 86 - HD2 LYS 85 far 0 96 0 - 7.0-9.1 HG3 ARG 89 - HD2 LYS 85 far 0 63 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (1.86, 1.57, 28.74 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.0-3.6 3.6=98, 1.8/2639=33...(49) HB3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.1-4.0 3.6=98, 1.8/2639=32...(51) HB3 LYS 76 - HD3 LYS 85 far 10 100 10 - 3.6-8.2 HB3 LYS 76 - HD2 LYS 85 far 5 95 5 - 3.8-8.5 HB3 LEU 126 - HD3 LYS 85 far 0 81 0 - 8.6-12.7 HB3 LEU 126 - HD2 LYS 85 far 0 73 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (1.32, 1.57, 28.74 ppm; 3.25 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG LEU 87 - HD2 LYS 85 far 8 75 10 - 4.1-7.3 QB ALA 60 - HD2 LYS 61 far 5 46 10 - 3.3-6.7 QB ALA 60 - HD3 LYS 61 far 2 46 5 - 3.5-6.4 HG LEU 87 - HD3 LYS 85 far 0 83 0 - 4.2-7.3 HD3 LYS 76 - HD2 LYS 85 far 0 66 0 - 4.3-11.0 HD3 LYS 76 - HD3 LYS 85 far 0 73 0 - 5.0-10.5 HG12 ILE 83 - HD3 LYS 85 far 0 90 0 - 9.0-11.5 HG LEU 79 - HD3 LYS 85 far 0 95 0 - 9.2-12.5 HG12 ILE 83 - HD2 LYS 85 far 0 83 0 - 9.5-11.6 HG LEU 79 - HD2 LYS 85 far 0 87 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (1.52, 1.57, 28.74 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 10 99 10 - 4.7-9.2 HG3 LYS 76 - HD2 LYS 85 far 5 93 5 - 4.4-9.7 HD2 LYS 76 - HD3 LYS 85 far 0 97 0 - 5.7-9.2 HG13 ILE 101 - HD2 LYS 61 far 0 27 0 - 5.8-11.4 HD2 LYS 76 - HD2 LYS 85 far 0 90 0 - 5.9-10.2 HG13 ILE 101 - HD3 LYS 61 far 0 27 0 - 6.5-10.6 QB ALA 135 - HD3 LYS 85 far 0 100 0 - 7.5-9.0 QB ALA 135 - HD2 LYS 85 far 0 95 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 85 + HD3 LYS 85 OK 99 99 - 100 HD2 LYS 85 + HD2 LYS 85 OK 96 96 - 100 HD2 LYS 61 + HD2 LYS 61 OK 31 31 - 100 HD3 LYS 61 + HD3 LYS 61 OK 31 31 - 100 Reference assignment not found: HD2 LYS 85 - HD3 LYS 85 Peak 2644 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 85 + HD3 LYS 85 OK 100 100 - 100 HD2 LYS 85 + HD2 LYS 85 OK 93 93 - 100 HD2 LYS 61 + HD2 LYS 61 OK 43 43 - 100 HD3 LYS 61 + HD3 LYS 61 OK 43 43 - 100 Peak 2645 from cnoeabs.peaks (2.95, 1.57, 28.74 ppm; 3.51 A): 8 out of 10 assignments used, quality = 1.00: * HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 HE3 LYS 61 + HD2 LYS 61 OK 50 50 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 50 50 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 50 50 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 50 50 100 100 2.4-3.0 3.0=100 HB2 HIS 14 - HD3 LYS 61 far 2 36 5 - 2.3-19.4 HB2 HIS 14 - HD2 LYS 61 far 2 36 5 - 3.3-20.6 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (2.94, 1.57, 28.74 ppm; 3.53 A): 8 out of 10 assignments used, quality = 1.00: * HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 HE3 LYS 61 + HD2 LYS 61 OK 55 55 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 55 55 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 55 55 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 55 55 100 100 2.4-3.0 3.0=100 HB2 HIS 14 - HD3 LYS 61 far 2 43 5 - 2.3-19.4 HB2 HIS 14 - HD2 LYS 61 far 2 43 5 - 3.3-20.6 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (4.22, 2.95, 41.80 ppm; 5.81 A): 6 out of 15 assignments used, quality = 1.00: * HA LYS 85 + HE2 LYS 85 OK 100 100 100 100 4.5-6.0 5.8=100 HA LYS 93 + HE2 LYS 93 OK 99 99 100 100 4.2-5.8 3017/3.0=96, 5.9=95...(33) HA PHE 45 + HE3 LYS 48 OK 99 99 100 100 2.2-6.7 10469/3.6=79...(8) HA LYS 85 + HE3 LYS 85 OK 99 99 100 100 3.6-6.4 5.8=100 HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.1-5.8 3017/3.0=96, 5.9=95...(33) HA PHE 45 + HE2 LYS 48 OK 74 99 75 100 2.0-7.0 10469/3.6=79...(8) HB THR 92 - HE2 LYS 93 far 4 83 5 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 73 0 - 7.0-9.3 HA ILE 101 - HE3 LYS 61 far 0 74 0 - 7.0-12.7 HA ILE 101 - HE2 LYS 61 far 0 74 0 - 7.4-12.5 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.1-12.4 HB THR 102 - HE3 LYS 61 far 0 76 0 - 8.2-15.9 HA PHE 43 - HE3 LYS 48 far 0 68 0 - 8.3-12.0 HB THR 102 - HE2 LYS 61 far 0 76 0 - 9.2-15.9 HA THR 102 - HE3 LYS 61 far 0 76 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (1.70, 2.95, 41.80 ppm; 4.24 A): 8 out of 20 assignments used, quality = 1.00: * HB2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.3-5.1 4.8=68, 2639/2.9=34...(53) HB2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-4.9 4.8=68, 2639/2.9=34...(54) HD2 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 69 69 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.7-3.0 3.0=100 HB3 GLU 81 + HE2 LYS 85 OK 48 65 75 99 2.4-6.9 ~8779=27, ~8779=26...(24) HB3 GLU 81 + HE3 LYS 85 OK 40 63 65 99 2.4-7.1 ~8779=27, ~8779=26...(24) HG3 ARG 89 - HE2 LYS 93 far 4 71 5 - 3.9-10.6 HG3 ARG 89 - HE3 LYS 93 far 0 62 0 - 5.2-10.9 HD2 LYS 86 - HE3 LYS 85 far 0 99 0 - 6.9-10.1 HB ILE 58 - HE2 LYS 61 far 0 81 0 - 7.0-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 100 0 - 8.0-10.0 HB ILE 58 - HE3 LYS 61 far 0 81 0 - 8.0-10.7 HG3 ARG 89 - HE3 LYS 85 far 0 68 0 - 8.1-15.6 HB3 LEU 95 - HE3 LYS 93 far 0 94 0 - 9.0-11.8 HG LEU 97 - HE2 LYS 93 far 0 90 0 - 9.2-12.3 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 9.4-12.3 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 9.7-12.6 HG3 ARG 89 - HE2 LYS 85 far 0 71 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (1.86, 2.95, 41.80 ppm; 4.60 A): 12 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=86, 2640/2.9=42...(54) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-4.6 4.8=86, 2640/2.9=42...(54) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.5 4.9=84, 2.9/1232=46...(49) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-4.8 4.9=84, 2.9/1191=43...(49) HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 2.6-4.6 4.9=84, 2.9/1232=46...(52) HB3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.6-4.7 4.9=84, 2.9/1191=43...(52) HB2 LYS 93 + HE2 LYS 93 OK 85 85 100 100 3.7-5.5 3069/3.0=77, 5.1=72...(59) HB2 LYS 93 + HE3 LYS 93 OK 75 75 100 100 3.7-5.1 3069/3.0=77, 5.1=72...(60) HB3 LYS 93 + HE2 LYS 93 OK 60 60 100 100 4.0-4.9 5.1=72, ~3069=62...(59) HB3 LYS 93 + HE3 LYS 93 OK 52 52 100 100 3.9-5.5 5.1=72, ~3069=62...(59) HB3 LYS 76 + HE2 LYS 85 OK 51 100 70 72 3.8-8.3 2.9/11509=25...(17) HB3 LYS 76 + HE3 LYS 85 OK 38 98 55 70 3.9-8.7 ~11509=18, 2.9/11509=13...(16) HB3 LEU 126 - HE2 LYS 85 far 0 81 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 78 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (1.32, 2.95, 41.80 ppm; 3.68 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 HG2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-4.2 3.5=100 HG LEU 87 + HE3 LYS 85 OK 46 80 60 97 2.9-7.3 ~10040=26, 2.1/8895=21...(30) HG LEU 87 + HE2 LYS 85 OK 44 83 55 97 2.9-7.3 ~10040=26, 2.1/8895=23...(30) HD3 LYS 76 - HE2 LYS 85 far 4 73 5 - 3.7-11.0 HD3 LYS 76 - HE3 LYS 85 far 0 70 0 - 4.6-11.4 QB ALA 60 - HE2 LYS 61 far 0 65 0 - 4.7-7.5 QB ALA 60 - HE3 LYS 61 far 0 65 0 - 5.3-7.7 HB3 ARG 49 - HE3 LYS 48 far 0 78 0 - 5.9-10.4 HB3 ARG 49 - HE2 LYS 48 far 0 78 0 - 6.6-10.2 QB ALA 60 - HE2 LYS 93 far 0 89 0 - 7.8-12.5 QB ALA 60 - HE3 LYS 93 far 0 79 0 - 8.8-12.8 HD3 LYS 76 - HE2 LYS 93 far 0 73 0 - 9.3-13.5 HD3 LYS 76 - HE3 LYS 93 far 0 64 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (1.52, 2.95, 41.80 ppm; 4.50 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-4.1 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.3-4.0 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-3.7 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.7-4.0 3.8=100 HG3 LYS 76 - HE2 LYS 85 far 15 99 15 - 4.4-9.8 HD2 LYS 76 - HE2 LYS 85 far 14 97 15 - 4.8-9.9 HD2 LYS 76 - HE3 LYS 85 far 9 94 10 - 4.8-10.1 HG3 LYS 76 - HE3 LYS 85 far 0 97 0 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 6.7-9.7 HG13 ILE 101 - HE2 LYS 61 far 0 39 0 - 7.2-12.4 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 7.6-9.6 HG13 ILE 101 - HE3 LYS 61 far 0 39 0 - 7.6-12.9 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 8.4-16.3 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 8.9-16.0 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.57, 2.95, 41.80 ppm; 3.77 A): 8 out of 11 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 46 46 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 46 46 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 46 46 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 46 46 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 100 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 86 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (1.57, 2.95, 41.80 ppm; 3.85 A): 10 out of 13 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.0-4.2 3.6=100 HG3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.3-3.6 3.6=100 HD2 LYS 61 + HE3 LYS 61 OK 62 62 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 62 62 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 62 62 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 62 62 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HE3 LYS 85 far 0 98 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 68 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 90 90 - 100 HE2 LYS 61 + HE2 LYS 61 OK 70 70 - 100 HE3 LYS 61 + HE3 LYS 61 OK 70 70 - 100 Peak 2657 from cnoeabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 93 93 - 100 HE2 LYS 61 + HE2 LYS 61 OK 76 76 - 100 HE3 LYS 61 + HE3 LYS 61 OK 76 76 - 100 Reference assignment not found: HE3 LYS 85 - HE2 LYS 85 Peak 2660 from cnoeabs.peaks (4.22, 2.94, 41.80 ppm; 5.12 A): 6 out of 15 assignments used, quality = 1.00: HA LYS 93 + HE3 LYS 93 OK 98 98 100 100 4.1-5.8 3017/3.0=88, 3016/3.0=86...(33) HA LYS 93 + HE2 LYS 93 OK 97 97 100 100 4.2-5.8 3017/3.0=88, 3016/3.0=86...(33) * HA LYS 85 + HE3 LYS 85 OK 95 100 95 100 3.6-6.4 2573/3.5=91, 2574/3.5=87...(43) HA LYS 85 + HE2 LYS 85 OK 94 99 95 100 4.5-6.0 2573/3.5=91, 2574/3.5=87...(43) HA PHE 45 + HE3 LYS 48 OK 78 99 80 99 2.2-6.7 10469/3.6=65...(8) HA PHE 45 + HE2 LYS 48 OK 57 96 60 99 2.0-7.0 10469/3.6=65...(8) HB THR 92 - HE2 LYS 93 far 0 78 0 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 81 0 - 7.0-9.3 HA ILE 101 - HE3 LYS 61 far 0 88 0 - 7.0-12.7 HA ILE 101 - HE2 LYS 61 far 0 88 0 - 7.4-12.5 HA PHE 43 - HE2 LYS 48 far 0 63 0 - 8.1-12.4 HB THR 102 - HE3 LYS 61 far 0 90 0 - 8.2-15.9 HA PHE 43 - HE3 LYS 48 far 0 67 0 - 8.3-12.0 HB THR 102 - HE2 LYS 61 far 0 90 0 - 9.2-15.9 HA THR 102 - HE3 LYS 61 far 0 90 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (1.70, 2.94, 41.80 ppm; 3.97 A): 8 out of 20 assignments used, quality = 1.00: * HB2 LYS 85 + HE3 LYS 85 OK 95 100 95 100 2.0-4.9 4.8=56, 2639/2.9=30...(54) HB2 LYS 85 + HE2 LYS 85 OK 94 99 95 100 2.3-5.1 4.8=56, 2639/2.9=30...(53) HD2 LYS 93 + HE3 LYS 93 OK 76 76 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 64 64 100 100 2.7-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 60 60 100 100 2.4-3.0 3.0=100 HB3 GLU 81 + HE2 LYS 85 OK 46 63 75 97 2.4-6.9 ~8779=22, ~8779=22...(24) HB3 GLU 81 + HE3 LYS 85 OK 38 65 60 97 2.4-7.1 ~8779=22, ~8779=22...(24) HG3 ARG 89 - HE2 LYS 93 far 3 67 5 - 3.9-10.6 HG3 ARG 89 - HE3 LYS 93 far 0 69 0 - 5.2-10.9 HD2 LYS 86 - HE3 LYS 85 far 0 100 0 - 6.9-10.1 HB ILE 58 - HE2 LYS 61 far 0 94 0 - 7.0-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 8.0-10.0 HB ILE 58 - HE3 LYS 61 far 0 94 0 - 8.0-10.7 HG3 ARG 89 - HE3 LYS 85 far 0 71 0 - 8.1-15.6 HB3 LEU 95 - HE3 LYS 93 far 0 99 0 - 9.0-11.8 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 9.2-12.3 HG LEU 97 - HE3 LYS 93 far 0 89 0 - 9.4-12.3 HB3 LEU 95 - HE2 LYS 93 far 0 98 0 - 9.7-12.6 HG3 ARG 89 - HE2 LYS 85 far 0 68 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.86, 2.94, 41.80 ppm; 4.46 A): 12 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=79, 2640/2.9=41...(54) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-4.6 4.8=79, 2640/2.9=41...(54) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.7-4.8 4.9=76, 2.9/1191=41...(49) HB2 LYS 48 + HE2 LYS 48 OK 95 95 100 100 2.3-4.5 4.9=76, 2.9/1232=45...(49) HB3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.6-4.7 4.9=76, 2.9/1191=41...(52) HB3 LYS 48 + HE2 LYS 48 OK 89 89 100 100 2.6-4.6 4.9=76, 2.9/1232=45...(52) HB2 LYS 93 + HE3 LYS 93 OK 83 83 100 100 3.7-5.1 3069/3.0=74, 5.1=66...(60) HB2 LYS 93 + HE2 LYS 93 OK 77 81 95 100 3.7-5.5 3069/3.0=74, 5.1=66...(59) HB3 LYS 93 + HE2 LYS 93 OK 56 56 100 100 4.0-4.9 5.1=66, ~3069=58...(59) HB3 LYS 93 + HE3 LYS 93 OK 47 58 80 100 3.9-5.5 5.1=66, ~3069=58...(59) HB3 LYS 76 + HE2 LYS 85 OK 44 98 65 68 3.8-8.3 2.9/11509=22...(17) HB3 LYS 76 + HE3 LYS 85 OK 30 100 45 67 3.9-8.7 ~11509=17, 2.9/11509=11...(16) HB3 LEU 126 - HE2 LYS 85 far 0 78 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 81 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (1.32, 2.94, 41.80 ppm; 3.23 A): 3 out of 14 assignments used, quality = 0.99: * HG2 LYS 85 + HE3 LYS 85 OK 92 100 95 96 2.2-4.2 3.5=80, 2573/5.8=17...(36) HG2 LYS 85 + HE2 LYS 85 OK 90 99 95 96 2.2-4.2 3.5=80, 2573/5.8=17...(36) HG LEU 87 + HE3 LYS 85 OK 38 83 50 92 2.9-7.3 ~10040=18, 2619/3.5=16...(29) HG LEU 87 - HE2 LYS 85 poor 20 80 25 - 2.9-7.3 HD3 LYS 76 - HE2 LYS 85 far 4 70 5 - 3.7-11.0 HD3 LYS 76 - HE3 LYS 85 far 0 73 0 - 4.6-11.4 QB ALA 60 - HE2 LYS 61 far 0 79 0 - 4.7-7.5 QB ALA 60 - HE3 LYS 61 far 0 79 0 - 5.3-7.7 HB3 ARG 49 - HE3 LYS 48 far 0 77 0 - 5.9-10.4 HB3 ARG 49 - HE2 LYS 48 far 0 72 0 - 6.6-10.2 QB ALA 60 - HE2 LYS 93 far 0 84 0 - 7.8-12.5 QB ALA 60 - HE3 LYS 93 far 0 87 0 - 8.8-12.8 HD3 LYS 76 - HE2 LYS 93 far 0 69 0 - 9.3-13.5 HD3 LYS 76 - HE3 LYS 93 far 0 71 0 - 9.7-14.3 Violated in 6 structures by 0.01 A. Peak 2664 from cnoeabs.peaks (1.52, 2.94, 41.80 ppm; 3.75 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-4.1 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 98 98 100 100 2.7-4.0 3.8=97, 3052/3.0=74...(39) HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.3-4.0 3.8=97, 3052/3.0=74...(39) HG3 LYS 76 - HE2 LYS 85 far 5 97 5 - 4.4-9.8 HD2 LYS 76 - HE3 LYS 85 far 0 97 0 - 4.8-10.1 HD2 LYS 76 - HE2 LYS 85 far 0 94 0 - 4.8-9.9 HG3 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 99 0 - 6.7-9.7 HG13 ILE 101 - HE2 LYS 61 far 0 49 0 - 7.2-12.4 QB ALA 135 - HE3 LYS 85 far 0 100 0 - 7.6-9.6 HG13 ILE 101 - HE3 LYS 61 far 0 49 0 - 7.6-12.9 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 8.4-16.3 HB2 GLU 122 - HE2 LYS 48 far 0 92 0 - 8.9-16.0 Violated in 0 structures by 0.00 A. Peak 2665 from cnoeabs.peaks (1.57, 2.94, 41.80 ppm; 3.49 A): 8 out of 11 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 57 57 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 57 57 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 57 57 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 57 57 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HE3 LYS 85 far 0 100 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 89 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (1.57, 2.94, 41.80 ppm; 3.56 A): 10 out of 13 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 75 75 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 75 75 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 75 75 100 100 2.4-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 64 64 100 100 2.0-4.2 3.6=98, 1.8/1180=37...(43) HG3 LYS 48 + HE2 LYS 48 OK 60 60 100 100 2.3-3.6 3.6=98, 1.8/1180=37...(43) HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 71 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 99 99 - 100 HE2 LYS 93 + HE2 LYS 93 OK 98 98 - 100 HE2 LYS 48 + HE2 LYS 48 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE2 LYS 61 + HE2 LYS 61 OK 84 84 - 100 HE3 LYS 61 + HE3 LYS 61 OK 84 84 - 100 Reference assignment not found: HE2 LYS 85 - HE3 LYS 85 Peak 2668 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 99 99 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 95 95 - 100 HE2 LYS 61 + HE2 LYS 61 OK 90 90 - 100 HE3 LYS 61 + HE3 LYS 61 OK 90 90 - 100 Peak 2670 from cnoeabs.peaks (7.55, 3.93, 57.01 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-2.3 3.0=100 H TRP 88 + HA LYS 86 OK 66 87 100 76 2.9-3.1 7008/6991=34, 11698=22...(11) H ILE 91 - HA LYS 86 far 0 71 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (3.93, 3.93, 57.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 86 + HA LYS 86 OK 100 100 - 100 Peak 2672 from cnoeabs.peaks (1.92, 3.93, 57.01 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 83 - HA LYS 86 far 0 100 0 - 5.1-5.9 HB2 ARG 89 - HA LYS 86 far 0 89 0 - 6.4-7.8 HB3 ARG 89 - HA LYS 86 far 0 90 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 2673 from cnoeabs.peaks (2.18, 3.93, 57.01 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (1.39, 3.93, 57.01 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.2-4.1 2704=100, 1.8/2675=77...(27) HB VAL 82 - HA LYS 86 far 0 85 0 - 5.8-6.8 HB2 ARG 109 - HA LYS 86 far 0 97 0 - 6.6-9.0 Violated in 14 structures by 0.18 A. Peak 2675 from cnoeabs.peaks (1.47, 3.93, 57.01 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.5-4.1 2715=87, 1.8/2704=69...(27) HB2 LYS 76 - HA LYS 86 far 0 97 0 - 7.6-9.0 Violated in 2 structures by 0.05 A. Peak 2676 from cnoeabs.peaks (1.70, 3.93, 57.01 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-4.4 2726=100, 1.8/2737=84...(35) HB2 LYS 85 + HA LYS 86 OK 70 100 70 99 4.9-6.4 6996/6991=62...(14) HG3 ARG 89 - HA LYS 86 far 0 73 0 - 5.8-9.9 HB3 ARG 109 - HA LYS 86 far 0 81 0 - 6.6-9.7 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 7.7-9.6 Violated in 2 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (1.80, 3.93, 57.01 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.1-4.4 2737=100, 1.8/2726=77...(36) Violated in 4 structures by 0.04 A. Peak 2678 from cnoeabs.peaks (3.06, 3.93, 57.01 ppm; 5.41 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.5-5.5 3.0/2737=94, 3.0/2726=91...(40) HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.8 3.0/2737=94, 3.0/2726=91...(39) HB3 TRP 88 + HA LYS 86 OK 89 100 100 89 3.9-5.7 7017/11698=44...(11) Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (3.06, 3.93, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.5-5.5 6.3=100 * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.8 6.3=100 HB3 TRP 88 + HA LYS 86 OK 96 100 100 96 3.9-5.7 7017/11698=48...(11) Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (8.12, 3.93, 57.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HA LYS 86 OK 100 100 100 100 2.7-3.1 3.6=100 H SER 138 - HA LYS 86 far 0 68 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (7.55, 1.92, 28.31 ppm; 3.90 A): 2 out of 11 assignments used, quality = 1.00: * H LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.7-4.1 6980=100, 6981/1.8=82...(28) H TRP 88 + HB2 LYS 86 OK 68 87 95 82 4.0-4.8 7008/6992=44...(7) H TRP 88 - HB3 ARG 89 far 0 36 0 - 4.8-6.4 H TRP 88 - HB2 ARG 89 far 0 33 0 - 4.9-5.4 H ILE 91 - HB2 ARG 89 far 0 25 0 - 4.9-5.8 H ILE 91 - HB3 ARG 89 far 0 27 0 - 5.6-6.0 H LYS 86 - HB2 ARG 89 far 0 44 0 - 8.1-9.0 H LYS 86 - HB3 ARG 89 far 0 47 0 - 8.2-10.3 H ILE 91 - HB2 LYS 86 far 0 71 0 - 8.5-9.6 H LEU 95 - HB3 ARG 89 far 0 37 0 - 8.9-10.8 H LEU 95 - HB2 ARG 89 far 0 34 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2682 from cnoeabs.peaks (3.93, 1.92, 28.31 ppm; 3.75 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 86 - HB2 ARG 89 far 0 44 0 - 6.4-7.8 HA LYS 86 - HB3 ARG 89 far 0 47 0 - 6.5-8.8 HA PHE 106 - HB2 LYS 86 far 0 68 0 - 7.3-11.0 HA PHE 106 - HB3 ARG 89 far 0 26 0 - 9.2-11.9 HA3 GLY 94 - HB2 ARG 89 far 0 26 0 - 9.4-10.9 HA3 GLY 94 - HB3 ARG 89 far 0 28 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (1.92, 1.92, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 86 + HB2 LYS 86 OK 100 100 - 100 HB3 ARG 89 + HB3 ARG 89 OK 38 38 - 100 HB2 ARG 89 + HB2 ARG 89 OK 34 34 - 100 Peak 2684 from cnoeabs.peaks (2.18, 1.92, 28.31 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 86 - HB3 ARG 89 far 0 47 0 - 5.7-9.0 HB3 LYS 86 - HB2 ARG 89 far 0 44 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (1.39, 1.92, 28.31 ppm; 3.61 A): 1 out of 9 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.2-2.7 2.9=100 HG3 LYS 93 - HB3 ARG 89 far 0 28 0 - 6.3-9.7 HG3 LYS 93 - HB2 ARG 89 far 0 26 0 - 7.2-9.3 HG2 LYS 86 - HB3 ARG 89 far 0 47 0 - 7.5-10.6 HG2 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.6-9.9 HB2 ARG 109 - HB2 LYS 86 far 0 97 0 - 7.8-11.1 HB VAL 82 - HB2 LYS 86 far 0 85 0 - 8.0-9.3 HB VAL 82 - HB2 ARG 89 far 0 32 0 - 9.5-10.9 HB VAL 82 - HB3 ARG 89 far 0 34 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.47, 1.92, 28.31 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 76 - HB2 ARG 89 far 0 41 0 - 7.6-10.7 HG3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.1-10.5 HG3 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.1-9.6 HB2 LYS 76 - HB3 ARG 89 far 0 43 0 - 8.8-11.3 HB2 LYS 76 - HB2 LYS 86 far 0 97 0 - 9.0-10.5 HG13 ILE 101 - HB3 ARG 89 far 0 31 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (1.70, 1.92, 28.31 ppm; 3.53 A): 3 out of 17 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.8-3.9 3.5=100 HG3 ARG 89 + HB3 ARG 89 OK 28 28 100 100 2.4-3.0 2.8=100 HG3 ARG 89 + HB2 ARG 89 OK 26 26 100 100 2.5-3.0 2.8=100 HD2 LYS 93 - HB3 ARG 89 far 1 30 5 - 4.3-10.2 HB2 LYS 85 - HB2 LYS 86 far 0 100 0 - 4.8-7.0 HD2 LYS 93 - HB2 ARG 89 far 0 28 0 - 4.8-9.7 HG3 ARG 89 - HB2 LYS 86 far 0 73 0 - 5.0-10.0 HG LEU 97 - HB3 ARG 89 far 0 37 0 - 6.9-11.2 HG LEU 97 - HB2 ARG 89 far 0 34 0 - 7.7-11.7 HD2 LYS 86 - HB3 ARG 89 far 0 47 0 - 7.8-11.7 HD2 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.1-10.7 HB2 LYS 85 - HB2 ARG 89 far 0 44 0 - 8.1-10.1 HB3 ARG 109 - HB2 LYS 86 far 0 81 0 - 8.1-11.3 HB2 LYS 85 - HB3 ARG 89 far 0 47 0 - 8.7-11.1 HB3 GLU 81 - HB2 LYS 86 far 0 68 0 - 9.4-11.6 HB3 LEU 95 - HB3 ARG 89 far 0 47 0 - 9.5-13.4 HB3 LEU 95 - HB2 ARG 89 far 0 44 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2688 from cnoeabs.peaks (1.80, 1.92, 28.31 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.0-4.0 3.5=100 HD3 LYS 86 - HB3 ARG 89 far 0 47 0 - 7.6-11.0 HD3 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.7-10.5 HG LEU 72 - HB2 ARG 89 far 0 35 0 - 8.5-11.6 HG LEU 72 - HB3 ARG 89 far 0 38 0 - 9.1-12.6 HB3 LEU 72 - HB2 ARG 89 far 0 42 0 - 9.5-11.3 Violated in 2 structures by 0.03 A. Peak 2689 from cnoeabs.peaks (3.06, 1.92, 28.31 ppm; 5.07 A): 3 out of 9 assignments used, quality = 1.00: * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.1 4.9=100 HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.2 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 54 100 85 63 4.4-6.7 4.0/2681=29, 2678/3.0=19...(5) HB3 TRP 88 - HB2 ARG 89 lone 7 44 85 19 4.6-6.2 7017/8934=18 HB3 TRP 88 - HB3 ARG 89 lone 3 47 75 9 4.5-6.2 7017/8934=8 HE2 LYS 86 - HB3 ARG 89 far 0 47 0 - 9.2-13.3 HE3 LYS 86 - HB3 ARG 89 far 0 47 0 - 9.7-12.5 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.8-11.9 HE2 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (3.06, 1.92, 28.31 ppm; 5.22 A): 3 out of 9 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.2 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.1 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 56 100 85 66 4.4-6.7 4.0/2681=31, 2678/3.0=20...(5) HB3 TRP 88 - HB2 ARG 89 lone 8 44 90 20 4.6-6.2 7017/8934=19 HB3 TRP 88 - HB3 ARG 89 lone 4 46 90 10 4.5-6.2 7017/8934=9 HE2 LYS 86 - HB3 ARG 89 far 0 47 0 - 9.2-13.3 HE3 LYS 86 - HB3 ARG 89 far 0 47 0 - 9.7-12.5 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.8-11.9 HE2 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (7.55, 2.18, 28.31 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.6-4.1 4.0=100 H TRP 88 + HB3 LYS 86 OK 67 87 100 77 4.1-4.7 7008/6993=41...(6) H ILE 91 - HB3 LYS 86 far 0 71 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (3.93, 2.18, 28.31 ppm; 3.63 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.3-2.7 2.3=100 HA LEU 29 - HB2 GLN 25 far 0 74 0 - 5.2-7.6 HA PHE 106 - HB3 LYS 86 far 0 68 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (1.92, 2.18, 28.31 ppm; 2.95 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 24 - HB2 GLN 25 far 0 65 0 - 4.3-6.6 HB3 ARG 89 - HB3 LYS 86 far 0 90 0 - 5.7-9.0 HB2 ARG 89 - HB3 LYS 86 far 0 89 0 - 5.7-8.3 HB2 GLN 62 - HB2 GLN 25 far 0 73 0 - 5.9-12.1 HB3 LEU 132 - HG2 PRO 129 far 0 63 0 - 6.4-6.8 HG13 ILE 83 - HB3 LYS 86 far 0 100 0 - 6.7-8.8 HB2 PRO 118 - HG2 PRO 129 far 0 65 0 - 7.2-9.5 HB3 GLU 122 - HG2 PRO 129 far 0 39 0 - 8.0-10.9 HB2 MET 59 - HB2 GLN 25 far 0 78 0 - 8.3-13.6 HG3 PRO 12 - HB2 GLN 25 far 0 76 0 - 9.0-19.9 HG2 PRO 12 - HB2 GLN 25 far 0 73 0 - 9.3-18.5 HB2 ARG 140 - HB3 LYS 86 far 0 97 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (2.18, 2.18, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB3 LYS 86 OK 100 100 - 100 HB2 GLN 25 + HB2 GLN 25 OK 68 68 - 100 HG2 PRO 129 + HG2 PRO 129 OK 65 65 - 100 Peak 2696 from cnoeabs.peaks (1.39, 2.18, 28.31 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 24 - HB2 GLN 25 far 0 56 0 - 4.8-8.1 HG LEU 132 - HG2 PRO 129 far 0 58 0 - 7.9-8.8 HB2 ARG 109 - HB3 LYS 86 far 0 97 0 - 8.1-11.7 HB VAL 82 - HB3 LYS 86 far 0 85 0 - 8.2-9.2 HB3 LEU 39 - HB2 GLN 25 far 0 68 0 - 8.6-11.9 HB2 ARG 35 - HB2 GLN 25 far 0 68 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (1.47, 2.18, 28.31 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 29 - HB2 GLN 25 far 0 60 0 - 5.4-9.1 HB2 LYS 76 - HB3 LYS 86 far 0 97 0 - 8.3-10.9 HB3 LEU 66 - HB2 GLN 25 far 0 63 0 - 8.9-12.0 QB ALA 134 - HG2 PRO 129 far 0 60 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (1.70, 2.18, 28.31 ppm; 3.51 A): 2 out of 11 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.0-4.0 3.5=100 HG LEU 26 + HB2 GLN 25 OK 44 71 75 83 3.5-7.3 11455/9873=33...(15) HB2 LYS 85 - HB3 LYS 86 far 0 100 0 - 4.9-7.4 HG3 ARG 89 - HB3 LYS 86 far 0 73 0 - 5.6-10.3 HG LEU 66 - HB2 GLN 25 far 0 52 0 - 6.6-11.1 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 7.5-12.5 HB3 LEU 95 - HB2 GLN 25 far 0 78 0 - 7.8-14.9 HB3 GLU 81 - HB3 LYS 86 far 0 68 0 - 8.8-11.6 HB3 ARG 144 - HB3 LYS 86 far 0 60 0 - 8.9-19.4 HG LEU 97 - HB2 GLN 25 far 0 63 0 - 9.3-16.4 HB ILE 58 - HB2 GLN 25 far 0 78 0 - 9.3-11.2 Violated in 5 structures by 0.02 A. Peak 2699 from cnoeabs.peaks (1.80, 2.18, 28.31 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 LYS 24 - HB2 GLN 25 far 0 78 0 - 5.9-7.3 HG2 PRO 57 - HB2 GLN 25 far 0 63 0 - 7.4-11.6 HB3 MET 59 - HB2 GLN 25 far 0 52 0 - 8.6-13.8 HB3 MET 68 - HB2 GLN 25 far 0 52 0 - 8.6-13.4 HB3 ARG 55 - HB2 GLN 25 far 0 46 0 - 9.3-13.3 HG LEU 39 - HB2 GLN 25 far 0 42 0 - 9.3-11.8 HB VAL 80 - HG2 PRO 129 far 0 52 0 - 9.8-11.1 Violated in 12 structures by 0.04 A. Peak 2700 from cnoeabs.peaks (3.06, 2.18, 28.31 ppm; 5.36 A): 3 out of 10 assignments used, quality = 1.00: * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.5 4.9=100 HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.2 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 58 100 85 69 4.5-7.4 4.0/2692=31, 2678/3.0=21...(6) HB2 TYR 27 - HB2 GLN 25 far 8 77 10 - 6.0-8.0 HB3 ASP 65 - HB2 GLN 25 far 0 52 0 - 6.9-11.7 HB2 PHE 67 - HB2 GLN 25 far 0 52 0 - 8.6-12.5 HD3 ARG 49 - HG2 PRO 129 far 0 56 0 - 8.9-12.4 HB3 ASP 30 - HB2 GLN 25 far 0 78 0 - 9.5-13.2 HA TYR 119 - HG2 PRO 129 far 0 51 0 - 9.7-12.2 HB2 HIS 10 - HB2 GLN 25 far 0 69 0 - 9.9-26.4 Violated in 0 structures by 0.00 A. Peak 2701 from cnoeabs.peaks (3.06, 2.18, 28.31 ppm; 5.47 A): 3 out of 10 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.2 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.5 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 59 100 85 70 4.5-7.4 4.0/2692=31, 2678/3.0=22...(6) HB2 TYR 27 - HB2 GLN 25 poor 19 77 25 - 6.0-8.0 HB3 ASP 65 - HB2 GLN 25 far 0 54 0 - 6.9-11.7 HB2 PHE 67 - HB2 GLN 25 far 0 54 0 - 8.6-12.5 HD3 ARG 49 - HG2 PRO 129 far 0 55 0 - 8.9-12.4 HB3 ASP 30 - HB2 GLN 25 far 0 77 0 - 9.5-13.2 HA TYR 119 - HG2 PRO 129 far 0 49 0 - 9.7-12.2 HB2 HIS 10 - HB2 GLN 25 far 0 71 0 - 9.9-26.4 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (7.55, 1.39, 24.82 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.5-4.5 6983/1.8=83, 6980/2.9=64...(22) H TRP 88 - HG2 LYS 86 far 0 87 0 - 5.5-6.5 Violated in 18 structures by 0.49 A. Peak 2704 from cnoeabs.peaks (3.93, 1.39, 24.82 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-4.1 2674=97, 2675/1.8=76...(27) HA PHE 106 - HG2 LYS 86 far 0 68 0 - 7.9-11.3 Violated in 14 structures by 0.20 A. Peak 2705 from cnoeabs.peaks (1.92, 1.39, 24.82 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-2.7 2.9=100 HB3 ARG 89 - HG2 LYS 86 far 0 90 0 - 7.5-10.6 HG13 ILE 83 - HG2 LYS 86 far 0 100 0 - 7.6-9.3 HB2 ARG 89 - HG2 LYS 86 far 0 89 0 - 7.6-9.9 HB2 ARG 140 - HG2 LYS 86 far 0 97 0 - 9.2-13.0 HB3 ARG 141 - HG2 LYS 86 far 0 63 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2706 from cnoeabs.peaks (2.18, 1.39, 24.82 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (1.39, 1.39, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 86 + HG2 LYS 86 OK 100 100 - 100 Peak 2708 from cnoeabs.peaks (1.47, 1.39, 24.82 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 76 - HG2 LYS 86 far 0 97 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (1.70, 1.39, 24.82 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 85 - HG2 LYS 86 far 0 100 0 - 4.8-6.8 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 7.3-11.9 HB3 ARG 144 - HG2 LYS 86 far 0 60 0 - 9.6-17.8 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 9.6-12.4 HB3 GLU 81 - HG2 LYS 86 far 0 68 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (1.80, 1.39, 24.82 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (3.06, 1.39, 24.82 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.3-9.2 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (3.06, 1.39, 24.82 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.3-9.2 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (7.55, 1.47, 24.82 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-4.2 6983=100, 2703/1.8=71...(21) H TRP 88 - HG3 LYS 86 far 0 87 0 - 5.4-6.3 Violated in 2 structures by 0.04 A. Peak 2715 from cnoeabs.peaks (3.93, 1.47, 24.82 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.5-4.1 2675=100, 2704/1.8=75...(27) HA PHE 106 - HG3 LYS 86 far 0 68 0 - 7.7-11.6 Violated in 2 structures by 0.04 A. Peak 2716 from cnoeabs.peaks (1.92, 1.47, 24.82 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 83 - HG3 LYS 86 far 0 100 0 - 6.8-8.9 HB3 ARG 89 - HG3 LYS 86 far 0 90 0 - 8.1-10.5 HB2 ARG 89 - HG3 LYS 86 far 0 89 0 - 8.1-9.6 HB2 ARG 140 - HG3 LYS 86 far 0 97 0 - 9.3-13.4 HB ILE 136 - HG3 LYS 86 far 0 100 0 - 9.7-13.5 HB3 ARG 141 - HG3 LYS 86 far 0 63 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (2.18, 1.47, 24.82 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (1.39, 1.47, 24.82 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG3 LYS 86 far 0 97 0 - 7.6-12.0 HB VAL 82 - HG3 LYS 86 far 0 85 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.47, 1.47, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG3 LYS 86 OK 100 100 - 100 Peak 2720 from cnoeabs.peaks (1.70, 1.47, 24.82 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 85 - HG3 LYS 86 far 0 100 0 - 4.6-6.2 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 7.8-12.0 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 8.3-11.7 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2721 from cnoeabs.peaks (1.80, 1.47, 24.82 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2722 from cnoeabs.peaks (3.06, 1.47, 24.82 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=100 * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 2723 from cnoeabs.peaks (3.06, 1.47, 24.82 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 2724 from cnoeabs.peaks (8.12, 1.47, 24.82 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HG3 LYS 86 OK 100 100 100 100 4.2-5.2 6995=100, 6988/6983=89...(11) H SER 138 - HG3 LYS 86 far 0 68 0 - 8.0-11.0 Violated in 2 structures by 0.01 A. Peak 2725 from cnoeabs.peaks (7.55, 1.70, 29.40 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.1-4.3 2736/1.8=79, 6983/3.0=73...(28) H TRP 88 - HD2 LYS 86 far 0 87 0 - 5.2-6.7 Violated in 2 structures by 0.02 A. Peak 2726 from cnoeabs.peaks (3.93, 1.70, 29.40 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.3-4.4 2737/1.8=88, 3.0/2727=83...(35) HA PHE 106 - HD2 LYS 86 far 0 68 0 - 7.7-12.1 Violated in 2 structures by 0.01 A. Peak 2727 from cnoeabs.peaks (1.92, 1.70, 29.40 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.85: * HB2 LYS 86 + HD2 LYS 86 OK 85 100 85 100 2.8-3.9 1.8/2728=64, 2738/1.8=62...(46) HG13 ILE 83 - HD2 LYS 86 far 0 100 0 - 5.8-9.7 HB3 ARG 89 - HD2 LYS 86 far 0 90 0 - 7.8-11.7 HB2 ARG 89 - HD2 LYS 86 far 0 89 0 - 8.1-10.7 HB3 ARG 141 - HD2 LYS 86 far 0 63 0 - 9.1-11.6 HB2 ARG 140 - HD2 LYS 86 far 0 97 0 - 9.3-13.6 HB ILE 136 - HD2 LYS 86 far 0 100 0 - 9.6-14.4 Violated in 18 structures by 0.20 A. Peak 2728 from cnoeabs.peaks (2.18, 1.70, 29.40 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.0-4.0 1.8/2727=72, 3.5=69...(47) Violated in 16 structures by 0.58 A. Peak 2729 from cnoeabs.peaks (1.39, 1.70, 29.40 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 109 - HD2 LYS 86 far 0 97 0 - 7.0-11.1 HB VAL 82 - HD2 LYS 86 far 0 85 0 - 7.3-9.8 Violated in 7 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (1.47, 1.70, 29.40 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 134 - HD2 LYS 86 far 0 97 0 - 9.1-11.9 HB2 LYS 76 - HD2 LYS 86 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2731 from cnoeabs.peaks (1.70, 1.70, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 86 + HD2 LYS 86 OK 100 100 - 100 Peak 2732 from cnoeabs.peaks (1.80, 1.70, 29.40 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (3.06, 1.70, 29.40 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.9-9.3 Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (3.06, 1.70, 29.40 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.9-9.3 Violated in 0 structures by 0.00 A. Peak 2736 from cnoeabs.peaks (7.55, 1.80, 29.40 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.3-4.5 6985=84, 2725/1.8=73...(26) H TRP 88 - HD3 LYS 86 far 0 87 0 - 5.7-6.7 Violated in 17 structures by 0.28 A. Peak 2737 from cnoeabs.peaks (3.93, 1.80, 29.40 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.1-4.4 2677=86, 3.0/2739=72...(36) HA PHE 106 - HD3 LYS 86 far 0 68 0 - 7.4-12.1 Violated in 4 structures by 0.08 A. Peak 2738 from cnoeabs.peaks (1.92, 1.80, 29.40 ppm; 3.16 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.0-4.0 2727/1.8=74, 3.5=74...(45) HG13 ILE 83 - HD3 LYS 86 far 0 100 0 - 6.9-9.4 HB3 ARG 89 - HD3 LYS 86 far 0 90 0 - 7.6-11.0 HB2 ARG 89 - HD3 LYS 86 far 0 89 0 - 7.7-10.5 HB2 ARG 140 - HD3 LYS 86 far 0 97 0 - 8.5-12.6 HB3 ARG 141 - HD3 LYS 86 far 0 63 0 - 8.8-11.3 HB ILE 136 - HD3 LYS 86 far 0 100 0 - 9.4-13.1 HB3 ARG 140 - HD3 LYS 86 far 0 73 0 - 9.8-13.8 Violated in 5 structures by 0.12 A. Peak 2739 from cnoeabs.peaks (2.18, 1.80, 29.40 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.1-3.7 2699=68, 2728/1.8=68...(48) Violated in 15 structures by 0.34 A. Peak 2740 from cnoeabs.peaks (1.39, 1.80, 29.40 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 109 - HD3 LYS 86 far 0 97 0 - 7.3-11.0 HB VAL 82 - HD3 LYS 86 far 0 85 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2741 from cnoeabs.peaks (1.47, 1.80, 29.40 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 - HD3 LYS 86 far 0 97 0 - 9.3-12.0 QB ALA 134 - HD3 LYS 86 far 0 97 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (1.70, 1.80, 29.40 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 85 - HD3 LYS 86 far 0 100 0 - 4.7-7.8 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 6.8-12.3 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 7.8-12.4 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 8.1-12.1 HB3 ARG 144 - HD3 LYS 86 far 0 60 0 - 8.7-19.5 Violated in 0 structures by 0.00 A. Peak 2743 from cnoeabs.peaks (1.80, 1.80, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD3 LYS 86 OK 100 100 - 100 Peak 2744 from cnoeabs.peaks (3.06, 1.80, 29.40 ppm; 3.07 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 5.6-9.6 Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (3.06, 1.80, 29.40 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 5.6-9.6 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (7.55, 3.06, 42.25 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.99: H LYS 86 + HE3 LYS 86 OK 95 100 95 100 4.1-5.5 2736/3.0=70, 2725/3.0=69...(25) * H LYS 86 + HE2 LYS 86 OK 80 100 80 100 3.9-5.6 2736/3.0=70, 2725/3.0=69...(26) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.4-8.3 H LEU 95 - HB3 ASP 30 far 0 82 0 - 7.5-12.9 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.8-8.5 Violated in 10 structures by 0.07 A. Peak 2748 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 4.54 A): 3 out of 6 assignments used, quality = 0.99: * HA LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.5-5.5 2737/3.0=78, 2726/3.0=74...(40) HA LYS 86 + HE3 LYS 86 OK 70 100 70 100 4.9-5.8 2737/3.0=78, 2726/3.0=74...(39) HA LEU 29 + HB3 ASP 30 OK 29 93 75 42 5.0-6.4 10847/8446=14...(6) HA3 GLY 94 - HB3 ASP 30 far 0 67 0 - 7.3-12.7 HA PHE 106 - HE2 LYS 86 far 0 68 0 - 8.8-11.3 HA PHE 106 - HE3 LYS 86 far 0 68 0 - 9.8-12.3 Violated in 5 structures by 0.02 A. Peak 2749 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 3.95 A): 3 out of 17 assignments used, quality = 1.00: * HB2 LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.1-5.1 2727/3.0=77, 2738/3.0=73...(43) HB2 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.1-5.2 2727/3.0=77, 2738/3.0=73...(43) QE MET 68 + HB3 ASP 30 OK 23 93 35 69 3.3-7.5 8450=52, 3.3/8446=19...(6) HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 6.9-10.0 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 7.7-10.0 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 8.0-10.1 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 8.4-10.5 QE MET 68 - HE2 LYS 34 far 0 61 0 - 8.4-12.3 QE MET 68 - HE3 LYS 34 far 0 68 0 - 8.4-12.4 HB2 ARG 140 - HE2 LYS 86 far 0 97 0 - 8.8-11.4 HB3 ARG 89 - HE2 LYS 86 far 0 90 0 - 9.2-13.3 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 9.2-13.1 HB2 ARG 140 - HE3 LYS 86 far 0 96 0 - 9.5-11.7 HB3 ARG 89 - HE3 LYS 86 far 0 90 0 - 9.7-12.5 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.8-11.9 HB3 ARG 140 - HE2 LYS 86 far 0 73 0 - 9.9-12.3 HB2 ARG 89 - HE2 LYS 86 far 0 89 0 - 9.9-12.4 Violated in 3 structures by 0.02 A. Peak 2750 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.93: HB3 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.0-5.2 2739/3.0=76, 2728/3.0=76...(45) * HB3 LYS 86 + HE2 LYS 86 OK 35 100 35 100 4.0-5.5 2739/3.0=76, 2728/3.0=76...(45) HG LEU 29 - HB3 ASP 30 far 7 70 10 - 2.6-7.4 HB2 GLN 25 - HB3 ASP 30 far 0 87 0 - 9.5-13.2 Violated in 15 structures by 0.17 A. Peak 2751 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 16 assignments used, quality = 1.00: * HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=59, 3.0/2753=29...(32) HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=59, 3.0/2753=29...(32) HB2 ARG 35 - HB3 ASP 30 poor 17 87 20 - 3.0-6.2 HB2 ARG 35 - HE2 LYS 34 far 0 56 0 - 4.6-9.6 HB2 ARG 35 - HE3 LYS 34 far 0 62 0 - 5.8-9.6 HG2 LYS 36 - HE3 LYS 34 far 0 51 0 - 7.4-12.2 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 8.4-12.1 HB3 LEU 39 - HB3 ASP 30 far 0 87 0 - 8.4-11.6 HG2 LYS 36 - HB3 ASP 30 far 0 74 0 - 8.7-12.5 HG2 LYS 36 - HE2 LYS 34 far 0 45 0 - 8.7-12.5 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 8.7-10.9 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.0-12.8 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 9.3-11.4 HB3 LEU 39 - HE3 LYS 34 far 0 62 0 - 9.6-14.4 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 9.6-12.5 HB3 LEU 39 - HE2 LYS 34 far 0 56 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=67, 1.8/2751=38...(35) HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=67, 1.8/2751=38...(35) HB3 LEU 29 + HB3 ASP 30 OK 27 79 75 45 3.4-6.1 6132/3.8=32, ~10922=6...(5) HB3 LYS 123 - HE3 LYS 34 far 0 58 0 - 8.2-14.7 HB3 LEU 66 - HB3 ASP 30 far 0 82 0 - 8.3-12.6 QB ALA 134 - HE2 LYS 86 far 0 97 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 48 0 - 8.7-15.6 HB3 LYS 123 - HE2 LYS 34 far 0 51 0 - 9.2-15.3 QB ALA 134 - HE3 LYS 86 far 0 96 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (1.70, 3.06, 42.25 ppm; 2.82 A): 2 out of 14 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-2.9 3.0=87, 3.0/2751=19...(36) HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.2-3.0 3.0=87, 2728/2750=20...(33) HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 5.5-12.9 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.2-7.8 HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.4-7.8 HG LEU 26 - HB3 ASP 30 far 0 90 0 - 6.8-12.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.6-18.3 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 8.8-12.2 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 8.9-11.5 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.1-14.1 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.5-12.7 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.5-14.5 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.7-12.9 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2754 from cnoeabs.peaks (1.80, 3.06, 42.25 ppm; 3.21 A): 6 out of 19 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 62 62 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 62 62 100 100 2.2-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 70 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 51 0 - 5.4-10.2 HD3 LYS 36 - HE2 LYS 34 far 0 45 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 94 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.2-9.1 HD3 LYS 34 - HB3 ASP 30 far 0 94 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 84 0 - 8.2-14.1 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.4-11.1 HD3 LYS 36 - HB3 ASP 30 far 0 74 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 34 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 38 0 - 8.9-11.9 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 70 70 - 100 HE2 LYS 34 + HE2 LYS 34 OK 60 60 - 100 Peak 2756 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 71 71 - 100 HE2 LYS 34 + HE2 LYS 34 OK 61 61 - 100 Reference assignment not found: HE3 LYS 86 - HE2 LYS 86 Peak 2758 from cnoeabs.peaks (7.55, 3.06, 42.25 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.99: * H LYS 86 + HE3 LYS 86 OK 95 100 95 100 4.1-5.5 2736/3.0=70, 2725/3.0=69...(25) H LYS 86 + HE2 LYS 86 OK 80 100 80 100 3.9-5.6 2736/3.0=70, 2725/3.0=69...(26) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.4-8.3 H LEU 95 - HB3 ASP 30 far 0 82 0 - 7.5-12.9 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.8-8.5 Violated in 10 structures by 0.07 A. Peak 2759 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 4.54 A): 3 out of 6 assignments used, quality = 0.99: HA LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.5-5.5 2737/3.0=78, 2726/3.0=74...(40) * HA LYS 86 + HE3 LYS 86 OK 70 100 70 100 4.9-5.8 2737/3.0=78, 2726/3.0=74...(39) HA LEU 29 + HB3 ASP 30 OK 29 92 75 42 5.0-6.4 10847/8446=15...(6) HA3 GLY 94 - HB3 ASP 30 far 0 66 0 - 7.3-12.7 HA PHE 106 - HE2 LYS 86 far 0 68 0 - 8.8-11.3 HA PHE 106 - HE3 LYS 86 far 0 68 0 - 9.8-12.3 Violated in 5 structures by 0.02 A. Peak 2760 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 3.95 A): 3 out of 17 assignments used, quality = 1.00: HB2 LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.1-5.1 2727/3.0=77, 2738/3.0=73...(43) * HB2 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.1-5.2 2727/3.0=77, 2738/3.0=73...(43) QE MET 68 + HB3 ASP 30 OK 22 92 35 69 3.3-7.5 8450=52, 3.3/8446=19...(6) HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 6.9-10.0 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 7.7-10.0 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 8.0-10.1 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 8.4-10.5 QE MET 68 - HE2 LYS 34 far 0 63 0 - 8.4-12.3 QE MET 68 - HE3 LYS 34 far 0 69 0 - 8.4-12.4 HB2 ARG 140 - HE2 LYS 86 far 0 96 0 - 8.8-11.4 HB3 ARG 89 - HE2 LYS 86 far 0 90 0 - 9.2-13.3 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 9.2-13.1 HB2 ARG 140 - HE3 LYS 86 far 0 97 0 - 9.5-11.7 HB3 ARG 89 - HE3 LYS 86 far 0 90 0 - 9.7-12.5 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.8-11.9 HB3 ARG 140 - HE2 LYS 86 far 0 73 0 - 9.9-12.3 HB2 ARG 89 - HE2 LYS 86 far 0 89 0 - 9.9-12.4 Violated in 3 structures by 0.02 A. Peak 2761 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.93: * HB3 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.0-5.2 2739/3.0=76, 2728/3.0=76...(45) HB3 LYS 86 + HE2 LYS 86 OK 35 100 35 100 4.0-5.5 2739/3.0=76, 2728/3.0=76...(45) HG LEU 29 - HB3 ASP 30 far 7 69 10 - 2.6-7.4 HB2 GLN 25 - HB3 ASP 30 far 0 87 0 - 9.5-13.2 Violated in 15 structures by 0.17 A. Peak 2762 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 16 assignments used, quality = 1.00: HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=59, 3.0/2764=29...(32) * HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=59, 3.0/2764=29...(32) HB2 ARG 35 - HB3 ASP 30 poor 17 87 20 - 3.0-6.2 HB2 ARG 35 - HE2 LYS 34 far 0 58 0 - 4.6-9.6 HB2 ARG 35 - HE3 LYS 34 far 0 64 0 - 5.8-9.6 HG2 LYS 36 - HE3 LYS 34 far 0 52 0 - 7.4-12.2 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 8.4-12.1 HB3 LEU 39 - HB3 ASP 30 far 0 87 0 - 8.4-11.6 HG2 LYS 36 - HB3 ASP 30 far 0 73 0 - 8.7-12.5 HG2 LYS 36 - HE2 LYS 34 far 0 47 0 - 8.7-12.5 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 8.7-10.9 HB2 LEU 69 - HB3 ASP 30 far 0 94 0 - 9.0-12.8 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 9.3-11.4 HB3 LEU 39 - HE3 LYS 34 far 0 64 0 - 9.6-14.4 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 9.6-12.5 HB3 LEU 39 - HE2 LYS 34 far 0 58 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 3 out of 9 assignments used, quality = 1.00: HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=68, 1.8/2762=38...(35) * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=68, 1.8/2762=38...(35) HB3 LEU 29 + HB3 ASP 30 OK 27 78 75 46 3.4-6.1 6132/3.8=32, ~10922=6...(5) HB3 LYS 123 - HE3 LYS 34 far 0 59 0 - 8.2-14.7 HB3 LEU 66 - HB3 ASP 30 far 0 82 0 - 8.3-12.6 QB ALA 134 - HE2 LYS 86 far 0 96 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 50 0 - 8.7-15.6 HB3 LYS 123 - HE2 LYS 34 far 0 53 0 - 9.2-15.3 QB ALA 134 - HE3 LYS 86 far 0 97 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (1.70, 3.06, 42.25 ppm; 2.82 A): 2 out of 14 assignments used, quality = 1.00: HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-2.9 3.0=87, 3.0/2762=19...(36) * HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.2-3.0 3.0=87, 2728/2761=20...(33) HB3 LEU 95 - HB3 ASP 30 far 0 96 0 - 5.5-12.9 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.2-7.8 HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.4-7.8 HG LEU 26 - HB3 ASP 30 far 0 89 0 - 6.8-12.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.6-18.3 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 8.8-12.2 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 8.9-11.5 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.1-14.1 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.5-12.7 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.5-14.5 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.7-12.9 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2765 from cnoeabs.peaks (1.80, 3.06, 42.25 ppm; 3.21 A): 6 out of 19 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 64 64 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 64 64 100 100 2.2-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 69 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 52 0 - 5.4-10.2 HD3 LYS 36 - HE2 LYS 34 far 0 47 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 93 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.2-9.1 HD3 LYS 34 - HB3 ASP 30 far 0 93 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 8.2-14.1 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.4-11.1 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 35 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 39 0 - 8.9-11.9 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2766 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 72 72 - 100 HE2 LYS 34 + HE2 LYS 34 OK 62 62 - 100 Reference assignment not found: HE2 LYS 86 - HE3 LYS 86 Peak 2767 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 72 72 - 100 HE2 LYS 34 + HE2 LYS 34 OK 63 63 - 100 Peak 2769 from cnoeabs.peaks (8.12, 4.64, 53.94 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 87 + HA LEU 87 OK 100 100 100 100 2.8-2.9 3.0=100 H ASP 16 + HA ASP 16 OK 58 58 100 100 2.3-2.9 3.0=100 H SER 138 - HA ASN 139 far 0 25 0 - 5.1-5.4 H HIS 14 - HA ASP 16 far 0 58 0 - 5.4-8.5 H LEU 87 - HA ASN 139 far 0 46 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (4.64, 4.64, 53.94 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 HA ASP 16 + HA ASP 16 OK 70 70 - 100 HA ASN 139 + HA ASN 139 OK 42 42 - 100 HA ARG 124 + HA ARG 124 OK 32 32 - 100 Peak 2771 from cnoeabs.peaks (1.61, 4.64, 53.94 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 144 - HA ASN 139 far 0 46 0 - 5.1-14.4 HG2 ARG 141 - HA ASN 139 far 0 43 0 - 5.6-7.1 HG2 ARG 144 - HA ASN 139 far 0 40 0 - 6.4-13.8 HD2 LYS 24 - HA ASP 16 far 0 71 0 - 7.2-20.8 HB3 LEU 64 - HA ASP 16 far 0 80 0 - 8.0-16.2 HD2 LYS 61 - HA ASP 16 far 0 56 0 - 8.3-21.6 HD3 LYS 61 - HA ASP 16 far 0 56 0 - 8.3-20.7 HB2 LEU 79 - HA ARG 124 far 0 32 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (1.23, 4.64, 53.94 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 QG2 THR 107 - HA ASP 16 far 0 71 0 - 5.7-16.2 HD3 LYS 123 - HA ARG 124 far 0 38 0 - 6.1-7.9 HG3 LYS 61 - HA ASP 16 far 0 48 0 - 6.3-20.5 QG2 THR 99 - HA LEU 87 far 0 68 0 - 8.3-15.4 HG12 ILE 101 - HA ASP 16 far 0 80 0 - 8.5-22.0 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.30, 4.64, 53.94 ppm; 4.03 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-3.8 2.1/2802=97, 4.3=84...(17) HG13 ILE 58 - HA ASP 16 far 4 74 5 - 4.3-11.8 HG12 ILE 58 - HA ASP 16 far 3 67 5 - 4.9-11.7 HG3 LYS 24 - HA ASP 16 far 0 80 0 - 5.2-19.5 HG2 LYS 85 - HA LEU 87 far 0 83 0 - 5.3-7.4 HG12 ILE 83 - HA ASN 139 far 0 46 0 - 7.8-9.2 QB ALA 104 - HA LEU 87 far 0 83 0 - 8.3-9.4 HG12 ILE 83 - HA LEU 87 far 0 100 0 - 9.2-10.4 QB ALA 104 - HA ASP 16 far 0 60 0 - 9.9-21.2 Violated in 0 structures by 0.00 A. Peak 2774 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.4 2802=100, 2803/3.0=55...(19) QD1 LEU 87 + HA LEU 87 OK 95 100 95 100 3.6-4.1 2.1/2802=80, 2810=69...(18) QD2 LEU 108 - HA LEU 87 far 0 81 0 - 8.5-11.0 QD2 LEU 108 - HA ASP 16 far 0 58 0 - 9.9-18.7 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.4 2802=100, 2803/3.0=55...(19) * QD1 LEU 87 + HA LEU 87 OK 95 100 95 100 3.6-4.1 2.1/2802=80, 2810=69...(18) QD2 LEU 108 - HA LEU 87 far 0 78 0 - 8.5-11.0 QD2 LEU 108 - HA ASP 16 far 0 56 0 - 9.9-18.7 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (7.54, 4.64, 53.94 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * H TRP 88 + HA LEU 87 OK 100 100 100 100 2.9-3.3 3.6=100 H ILE 91 + HA LEU 87 OK 31 99 35 90 4.7-5.9 7048/11690=59...(9) H LYS 86 - HA LEU 87 far 0 87 0 - 5.0-5.3 HD21 ASN 54 - HA ASP 16 far 0 64 0 - 5.2-21.0 H LYS 86 - HA ASN 139 far 0 35 0 - 7.4-9.0 H TRP 88 - HA ASN 139 far 0 46 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2777 from cnoeabs.peaks (8.12, 1.61, 42.32 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-2.8 4.0=100 H TYR 115 - HB3 LEU 64 far 0 99 0 - 8.7-10.3 H ASP 16 - HB3 LEU 64 far 0 79 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (4.64, 1.61, 42.32 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 111 - HB3 LEU 64 far 0 99 0 - 6.5-8.4 HA GLN 62 - HB3 LEU 64 far 0 77 0 - 7.4-8.0 HA ASP 16 - HB3 LEU 64 far 0 92 0 - 8.0-16.2 HG1 THR 110 - HB3 LEU 64 far 0 99 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (1.61, 1.61, 42.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 Peak 2780 from cnoeabs.peaks (1.23, 1.61, 42.32 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 - HB3 LEU 64 far 9 93 10 - 4.3-5.9 HB3 LEU 97 - HB3 LEU 64 far 0 72 0 - 6.0-10.2 HG12 ILE 101 - HB3 LEU 64 far 0 99 0 - 6.2-11.6 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (1.30, 1.61, 42.32 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 85 - HB2 LEU 87 far 12 83 15 - 3.0-6.8 HG13 ILE 58 - HB3 LEU 64 far 0 95 0 - 5.2-8.5 HG12 ILE 58 - HB3 LEU 64 far 0 89 0 - 5.7-7.8 QB ALA 104 - HB3 LEU 64 far 0 81 0 - 6.8-10.0 HG12 ILE 83 - HB2 LEU 87 far 0 100 0 - 7.9-10.3 HG LEU 79 - HB2 LEU 87 far 0 99 0 - 8.8-12.0 QB ALA 104 - HB2 LEU 87 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (0.71, 1.61, 42.32 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.3 3.2=100 * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 64 far 12 79 15 - 3.7-5.9 QD2 LEU 108 - HB2 LEU 87 far 0 81 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (0.71, 1.61, 42.32 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.3 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 64 far 12 77 15 - 3.7-5.9 QD2 LEU 108 - HB2 LEU 87 far 0 78 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (7.54, 1.61, 42.32 ppm; 4.43 A): 3 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB2 LEU 87 OK 100 100 100 100 3.6-4.4 4.6=87, 7009/3.0=79...(13) H LYS 86 + HB2 LEU 87 OK 86 87 100 99 4.4-5.2 11672=76, 6988/7001=60...(11) H ILE 91 + HB2 LEU 87 OK 67 99 70 96 4.5-6.8 11024/8881=48...(13) H LEU 95 - HB3 LEU 64 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (8.12, 1.23, 42.32 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HB3 LEU 87 OK 100 100 100 100 3.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from cnoeabs.peaks (4.64, 1.23, 42.32 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2787 from cnoeabs.peaks (1.61, 1.23, 42.32 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 79 - HB3 LEU 87 far 0 83 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (1.23, 1.23, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 2789 from cnoeabs.peaks (1.30, 1.23, 42.32 ppm; 4.44 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 - HB3 LEU 87 far 8 83 10 - 4.8-7.3 HG12 ILE 83 - HB3 LEU 87 far 0 100 0 - 9.2-11.4 QB ALA 104 - HB3 LEU 87 far 0 83 0 - 9.2-10.8 HG LEU 79 - HB3 LEU 87 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (0.71, 1.23, 42.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-2.8 3.2=100 QD2 LEU 108 - HB3 LEU 87 far 0 81 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (0.71, 1.23, 42.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-2.8 3.2=100 QD2 LEU 108 - HB3 LEU 87 far 0 78 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (8.12, 1.30, 26.06 ppm; 4.45 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 87 + HG LEU 87 OK 100 100 100 100 1.9-4.2 7003=100, 2801/2.1=92...(21) H ASP 16 - HG13 ILE 58 poor 19 49 40 - 2.3-10.0 H HIS 14 - HG13 ILE 58 poor 10 49 20 - 4.7-14.1 H ASP 16 - HG12 ILE 58 far 6 37 15 - 3.7-10.0 H HIS 14 - HG12 ILE 58 far 0 37 0 - 6.3-13.5 H LEU 87 - HG LEU 79 far 0 85 0 - 8.7-10.3 H TYR 115 - HG LEU 79 far 0 84 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (4.64, 1.30, 26.06 ppm; 4.87 A): 2 out of 11 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-3.8 4.3=100 HA GLN 62 + HG13 ILE 58 OK 41 47 90 98 3.1-5.9 ~8294=44, ~10578=41...(15) HA ASP 16 - HG13 ILE 58 poor 15 59 25 - 4.3-11.8 HA GLN 62 - HG12 ILE 58 poor 14 36 40 - 4.4-6.2 HA ASP 16 - HG12 ILE 58 far 2 46 5 - 4.9-11.7 HA PRO 129 - HG LEU 79 far 0 42 0 - 6.6-7.9 HG1 THR 110 - HG LEU 79 far 0 84 0 - 8.9-12.9 HA MET 11 - HG13 ILE 58 far 0 42 0 - 9.0-19.3 HA GLN 111 - HG12 ILE 58 far 0 54 0 - 9.1-12.8 HA GLN 111 - HG13 ILE 58 far 0 68 0 - 9.8-13.0 HA GLN 111 - HG LEU 79 far 0 84 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2795 from cnoeabs.peaks (1.61, 1.30, 26.06 ppm; 4.35 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 64 64 100 100 2.5-3.0 3.0=100 HB3 LEU 64 - HG13 ILE 58 far 3 69 5 - 5.2-8.5 HB3 LEU 64 - HG12 ILE 58 far 0 54 0 - 5.7-7.8 HD3 LYS 61 - HG13 ILE 58 far 0 47 0 - 6.7-11.6 HD2 LYS 61 - HG12 ILE 58 far 0 36 0 - 7.3-11.7 HD2 LYS 61 - HG13 ILE 58 far 0 47 0 - 7.4-10.6 HD3 LYS 61 - HG12 ILE 58 far 0 36 0 - 8.2-11.3 HB3 LEU 26 - HG12 ILE 58 far 0 39 0 - 8.2-12.5 HB3 LEU 26 - HG13 ILE 58 far 0 50 0 - 8.6-13.3 HB2 LEU 87 - HG LEU 79 far 0 85 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (1.23, 1.30, 26.06 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 132 + HG LEU 79 OK 46 46 100 99 3.6-4.7 3.2/10979=60, ~8738=39...(20) QG2 THR 107 - HG12 ILE 58 far 0 47 0 - 6.7-9.2 QG2 THR 107 - HG13 ILE 58 far 0 61 0 - 6.9-9.5 HG3 LYS 61 - HG13 ILE 58 far 0 40 0 - 7.6-10.3 HG3 LYS 61 - HG12 ILE 58 far 0 30 0 - 8.6-10.4 HG12 ILE 101 - HG12 ILE 58 far 0 54 0 - 9.3-13.2 HG12 ILE 101 - HG13 ILE 58 far 0 69 0 - 9.5-13.1 QG2 THR 99 - HG LEU 87 far 0 68 0 - 9.7-18.0 HB3 LEU 87 - HG LEU 79 far 0 85 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (1.30, 1.30, 26.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 82 82 - 100 HG13 ILE 58 + HG13 ILE 58 OK 63 63 - 100 HG12 ILE 58 + HG12 ILE 58 OK 44 44 - 100 Peak 2798 from cnoeabs.peaks (0.71, 1.30, 26.06 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 85 0 - 7.3-10.4 QD1 LEU 87 - HG LEU 79 far 0 84 0 - 7.7-9.4 QD2 LEU 108 - HG LEU 87 far 0 81 0 - 8.0-10.5 QD2 LEU 108 - HG LEU 79 far 0 62 0 - 8.8-10.7 QD2 LEU 108 - HG12 ILE 58 far 0 37 0 - 9.0-11.7 QD2 LEU 108 - HG13 ILE 58 far 0 49 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (0.71, 1.30, 26.06 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 84 0 - 7.3-10.4 QD1 LEU 87 - HG LEU 79 far 0 85 0 - 7.7-9.4 QD2 LEU 108 - HG LEU 87 far 0 78 0 - 8.0-10.5 QD2 LEU 108 - HG LEU 79 far 0 59 0 - 8.8-10.7 QD2 LEU 108 - HG12 ILE 58 far 0 36 0 - 9.0-11.7 QD2 LEU 108 - HG13 ILE 58 far 0 47 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (8.12, 0.71, 22.21 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.7-4.4 7003/2.1=72, 3.0/2802=71...(26) Violated in 4 structures by 0.11 A. Peak 2802 from cnoeabs.peaks (4.64, 0.71, 22.21 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.97: * HA LEU 87 + QD2 LEU 87 OK 97 100 100 97 2.2-3.4 3.0/2803=36, 3.0/2804=35...(17) HA ASN 139 - QD2 LEU 87 far 0 97 0 - 9.9-12.7 Violated in 11 structures by 0.23 A. Peak 2803 from cnoeabs.peaks (1.61, 0.71, 22.21 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.5-3.2 3.1=79, 1.8/2804=65...(21) HB2 LEU 79 - QD2 LEU 87 far 0 83 0 - 7.3-10.7 HG LEU 108 - QD2 LEU 87 far 0 99 0 - 7.9-12.0 HB2 LEU 97 - QD2 LEU 87 far 0 97 0 - 9.7-14.8 Violated in 15 structures by 0.16 A. Peak 2804 from cnoeabs.peaks (1.23, 0.71, 22.21 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=84, 1.8/2803=69...(25) QG2 THR 99 - QD2 LEU 87 far 0 68 0 - 8.4-14.9 HB3 LEU 97 - QD2 LEU 87 far 0 73 0 - 9.0-14.7 QG2 THR 107 - QD2 LEU 87 far 0 95 0 - 9.8-12.7 Violated in 5 structures by 0.04 A. Peak 2805 from cnoeabs.peaks (1.30, 0.71, 22.21 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 - QD2 LEU 87 far 8 83 10 - 3.1-6.5 HG12 ILE 83 - QD2 LEU 87 far 0 100 0 - 6.4-9.7 HG LEU 79 - QD2 LEU 87 far 0 99 0 - 7.3-10.4 QB ALA 104 - QD2 LEU 87 far 0 83 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 2806 from cnoeabs.peaks (0.71, 0.71, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 2807 from cnoeabs.peaks (0.71, 0.71, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Reference assignment not found: QD1 LEU 87 - QD2 LEU 87 Peak 2808 from cnoeabs.peaks (7.54, 0.71, 22.21 ppm; 3.68 A): 3 out of 4 assignments used, quality = 0.85: H LYS 86 + QD2 LEU 87 OK 69 87 80 99 3.6-6.2 3.6/8860=46...(18) * H TRP 88 + QD2 LEU 87 OK 30 100 30 100 2.6-5.2 7009/2802=66...(17) H ILE 91 + QD2 LEU 87 OK 29 99 30 97 3.4-6.2 7057/10771=51...(12) H LEU 95 - QD2 LEU 87 far 0 100 0 - 9.0-11.5 Violated in 15 structures by 0.26 A. Peak 2809 from cnoeabs.peaks (8.12, 0.71, 25.72 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.8-3.9 7003/2.1=86, 2801/2.1=82...(26) Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (4.64, 0.71, 25.72 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.6-4.1 2802/2.1=96, 4.0=89...(22) Violated in 19 structures by 0.12 A. Peak 2811 from cnoeabs.peaks (1.61, 0.71, 25.72 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.3 3.2=100 HB2 LEU 79 - QD1 LEU 87 far 0 83 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (1.23, 0.71, 25.72 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.4-2.8 3.2=100 QG2 THR 99 - QD1 LEU 87 far 0 68 0 - 9.7-15.7 HB2 LEU 132 - QD1 LEU 87 far 0 63 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (1.30, 0.71, 25.72 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 + QD1 LEU 87 OK 54 83 65 99 3.3-4.6 10040=53, 1.8/10049=24...(50) HG12 ILE 83 - QD1 LEU 87 far 0 100 0 - 7.2-9.1 HG LEU 79 - QD1 LEU 87 far 0 99 0 - 7.7-9.4 QB ALA 104 - QD1 LEU 87 far 0 83 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2814 from cnoeabs.peaks (0.71, 0.71, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Reference assignment not found: QD2 LEU 87 - QD1 LEU 87 Peak 2815 from cnoeabs.peaks (0.71, 0.71, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 2816 from cnoeabs.peaks (7.54, 0.71, 25.72 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + QD1 LEU 87 OK 100 100 100 100 4.7-5.3 7009/2810=70...(16) H LYS 86 + QD1 LEU 87 OK 78 87 90 100 3.8-5.7 3.6/10064=59...(20) H ILE 91 - QD1 LEU 87 far 15 99 15 - 4.9-6.2 H LEU 95 - QD1 LEU 87 far 0 100 0 - 10.0-11.7 Violated in 5 structures by 0.05 A. Peak 2817 from cnoeabs.peaks (7.54, 4.17, 60.43 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + HA TRP 88 OK 100 100 100 100 2.7-2.8 3.0=100 H ILE 91 + HA TRP 88 OK 99 99 100 100 3.1-3.3 7046=99, 7055/2953=59...(17) H LYS 86 - HA TRP 88 far 0 87 0 - 6.4-6.8 H LEU 95 - HA TRP 88 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (4.17, 4.17, 60.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TRP 88 + HA TRP 88 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 89 89 - 100 HA GLU 120 + HA GLU 120 OK 86 86 - 100 Peak 2819 from cnoeabs.peaks (3.30, 4.17, 60.43 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PHE 38 + HA PHE 38 OK 66 66 100 100 2.3-3.0 3.0=100 HD2 ARG 124 - HA GLU 120 poor 18 89 20 - 4.2-6.9 HD3 ARG 109 - HA TRP 88 far 0 100 0 - 8.1-10.6 HB3 PHE 38 - HA GLU 120 far 0 66 0 - 9.2-12.3 HD2 ARG 124 - HA PHE 38 far 0 89 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (3.07, 4.17, 60.43 ppm; 4.06 A): 2 out of 10 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HA TYR 119 + HA GLU 120 OK 71 77 100 93 4.7-4.9 4.9=57, ~7474=31...(10) HA2 GLY 78 - HA GLU 120 far 0 80 0 - 5.8-8.1 HB2 PHE 67 - HA PHE 38 far 0 55 0 - 6.4-9.9 HE3 LYS 34 - HA PHE 38 far 0 85 0 - 6.5-10.6 HE2 LYS 34 - HA PHE 38 far 0 80 0 - 6.6-10.9 HA TYR 119 - HA PHE 38 far 0 77 0 - 8.0-9.9 HD3 ARG 49 - HA GLU 120 far 0 82 0 - 9.3-13.2 HE2 LYS 86 - HA TRP 88 far 0 100 0 - 9.8-10.7 HA2 GLY 78 - HA TRP 88 far 0 95 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2821 from cnoeabs.peaks (7.49, 4.17, 60.43 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HD1 TRP 88 + HA TRP 88 OK 100 100 100 100 4.2-4.6 4.6=100 H LEU 126 + HA GLU 120 OK 51 59 100 86 4.2-6.1 5.2/4013=39...(10) H TYR 70 - HA GLU 120 far 0 88 0 - 7.8-9.9 H TYR 70 - HA PHE 38 far 0 88 0 - 9.6-11.0 HE ARG 49 - HA GLU 120 far 0 85 0 - 9.7-13.5 H TYR 70 - HA TRP 88 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (7.20, 4.17, 60.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HE3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.0-2.8 2822=98, 8998/8976=56...(17) H GLU 37 - HA PHE 38 far 0 77 0 - 5.1-5.3 H LYS 36 - HA PHE 38 far 0 82 0 - 6.6-7.4 QD PHE 45 - HA PHE 38 far 0 66 0 - 7.3-8.5 QD PHE 45 - HA GLU 120 far 0 66 0 - 7.6-9.7 QD TYR 27 - HA PHE 38 far 0 89 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (7.53, 4.17, 60.43 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HA TRP 88 OK 100 100 100 100 3.1-3.3 7046=100, 7055/2953=60...(17) H TRP 88 + HA TRP 88 OK 99 99 100 100 2.7-2.8 3.0=100 H LYS 86 - HA TRP 88 far 0 71 0 - 6.4-6.8 H LEU 95 - HA TRP 88 far 0 99 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (2.39, 4.17, 60.43 ppm; 3.88 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 3.0-3.7 2953=100, 2.1/8976=73...(21) HG3 GLU 37 - HA PHE 38 far 4 89 5 - 4.6-6.6 QE MET 46 - HA GLU 120 far 0 45 0 - 8.5-11.4 HG2 MET 46 - HA PHE 38 far 0 89 0 - 9.2-12.1 HG3 MET 59 - HA TRP 88 far 0 100 0 - 9.5-12.3 HG2 MET 59 - HA TRP 88 far 0 100 0 - 9.5-12.3 HG2 MET 46 - HA GLU 120 far 0 89 0 - 9.7-14.4 QE MET 46 - HA PHE 38 far 0 46 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (7.54, 3.30, 29.09 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.3-3.6 4.0=100 H ILE 91 + HB2 TRP 88 OK 39 99 40 97 4.6-5.7 7046/3.0=67...(10) H LYS 86 - HB2 TRP 88 far 0 87 0 - 5.9-7.6 H LEU 95 - HB2 TRP 88 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2830 from cnoeabs.peaks (4.17, 3.30, 29.09 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2831 from cnoeabs.peaks (3.30, 3.30, 29.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 88 + HB2 TRP 88 OK 100 100 - 100 Peak 2832 from cnoeabs.peaks (3.07, 3.30, 29.09 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HB2 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 86 - HB2 TRP 88 far 0 100 0 - 8.1-10.9 HE3 LYS 86 - HB2 TRP 88 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2833 from cnoeabs.peaks (7.49, 3.30, 29.09 ppm; 6.28 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.5-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (7.54, 3.07, 29.09 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.3-3.6 4.0=100 H ILE 91 - HB3 TRP 88 far 5 99 5 - 4.8-5.6 H LYS 86 - HB3 TRP 88 far 0 87 0 - 5.9-7.6 H LEU 95 - HB3 TRP 88 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (4.17, 3.07, 29.09 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2841 from cnoeabs.peaks (3.30, 3.07, 29.09 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HB3 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HB3 TRP 88 far 0 100 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 2842 from cnoeabs.peaks (3.07, 3.07, 29.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 88 + HB3 TRP 88 OK 100 100 - 100 Peak 2843 from cnoeabs.peaks (7.49, 3.07, 29.09 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (4.29, 4.29, 59.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 89 + HA ARG 89 OK 100 100 - 100 Peak 2850 from cnoeabs.peaks (1.93, 4.29, 59.11 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 89 + HA ARG 89 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 86 - HA ARG 89 far 0 89 0 - 7.1-8.5 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (1.90, 4.29, 59.11 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LYS 93 - HA ARG 89 far 0 98 0 - 4.6-5.4 HB ILE 101 - HA ARG 89 far 0 100 0 - 6.8-9.4 HB2 LYS 86 - HA ARG 89 far 0 90 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2852 from cnoeabs.peaks (1.67, 4.29, 59.11 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 89 + HA ARG 89 OK 100 100 100 100 3.4-3.8 3.8=100 HD3 LYS 93 - HA ARG 89 far 5 92 5 - 4.5-8.1 HG LEU 97 - HA ARG 89 far 0 87 0 - 4.8-8.9 HD2 LYS 93 - HA ARG 89 far 0 96 0 - 5.4-8.6 HB2 LEU 95 - HA ARG 89 far 0 100 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (1.72, 4.29, 59.11 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.3-3.7 3.8=100 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 7.8-11.1 HB3 ARG 109 - HA ARG 89 far 0 100 0 - 9.5-12.4 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2854 from cnoeabs.peaks (3.25, 4.29, 59.11 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HA ARG 89 OK 100 100 100 100 3.3-5.3 3.0/2853=92, 3.0/2852=91...(5) HD3 ARG 89 + HA ARG 89 OK 93 93 100 100 3.4-4.9 3.0/2853=92, 3.0/2852=91...(5) Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (3.23, 4.29, 59.11 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HA ARG 89 OK 100 100 100 100 3.4-4.9 3.0/2853=92, 3.0/2852=91...(6) HD2 ARG 89 + HA ARG 89 OK 93 93 100 100 3.3-5.3 3.0/2853=92, 3.0/2852=91...(5) Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (7.75, 4.29, 59.11 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HA ARG 89 OK 100 100 100 100 3.5-3.5 3.5=100 H SER 100 - HA ARG 89 far 0 63 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 2857 from cnoeabs.peaks (8.67, 4.29, 59.11 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA ARG 89 OK 100 100 100 100 3.5-3.9 7064=100, 7076/8947=69...(11) Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (4.24, 4.29, 59.11 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.69: * HB THR 92 + HA ARG 89 OK 55 100 55 100 4.4-5.3 2999=100, 2.1/8947=83...(9) HB THR 99 + HA ARG 89 OK 30 78 55 70 3.3-10.9 2.1/8949=54...(3) HA LYS 93 - HA ARG 89 far 0 68 0 - 6.2-6.9 HA THR 102 - HA ARG 89 far 0 60 0 - 8.1-13.0 Violated in 11 structures by 0.35 A. Peak 2859 from cnoeabs.peaks (4.29, 1.93, 28.79 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.5-3.0 3.0=100 HB THR 99 - HB2 ARG 89 far 0 63 0 - 5.1-12.3 HA ARG 89 - HB2 LYS 86 far 0 44 0 - 7.1-8.5 HA SER 100 - HB2 ARG 89 far 0 98 0 - 8.3-15.1 HB THR 99 - HB2 LYS 86 far 0 22 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.93, 1.93, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 89 + HB2 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 34 34 - 100 Peak 2861 from cnoeabs.peaks (1.90, 1.93, 28.79 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 93 - HB2 ARG 89 far 0 98 0 - 5.1-6.9 HB3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.4-8.3 HB2 LYS 86 - HB2 ARG 89 far 0 90 0 - 5.6-8.2 HG13 ILE 83 - HB2 LYS 86 far 0 37 0 - 7.0-8.6 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (1.67, 1.93, 28.79 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 89 - HB2 LYS 86 far 2 44 5 - 4.3-10.1 HD2 LYS 93 - HB2 ARG 89 far 0 96 0 - 4.8-9.7 HD3 LYS 93 - HB2 ARG 89 far 0 92 0 - 5.6-9.4 HG LEU 97 - HB2 ARG 89 far 0 87 0 - 7.7-11.7 HB2 LEU 95 - HB2 ARG 89 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2863 from cnoeabs.peaks (1.72, 1.93, 28.79 ppm; 3.08 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HD2 LYS 86 + HB2 LYS 86 OK 26 26 100 100 2.8-3.9 3.5=69, 1.8/2738=55...(47) HB2 LYS 85 - HB2 LYS 86 far 0 25 0 - 4.8-7.0 HG3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.0-10.0 HB ILE 83 - HB2 LYS 86 far 0 22 0 - 7.4-8.6 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.1-10.7 HB2 LYS 85 - HB2 ARG 89 far 0 71 0 - 8.1-10.1 HB3 ARG 109 - HB2 LYS 86 far 0 44 0 - 8.1-11.3 HB3 GLU 81 - HB2 LYS 86 far 0 44 0 - 9.4-11.6 HB3 LEU 95 - HB2 ARG 89 far 0 78 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2864 from cnoeabs.peaks (3.25, 1.93, 28.79 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.7-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.2-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 37 0 - 5.5-10.5 HD2 ARG 89 - HB2 LYS 86 far 0 44 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (3.23, 1.93, 28.79 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-4.0 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.7-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.5-10.5 HD2 ARG 89 - HB2 LYS 86 far 0 37 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (7.75, 1.93, 28.79 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + HB2 ARG 89 OK 100 100 100 100 2.6-3.8 7032=100, 7033/1.8=79...(11) H GLU 90 - HB2 LYS 86 far 0 44 0 - 7.1-8.7 H SER 100 - HB2 ARG 89 far 0 63 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (4.29, 1.90, 28.79 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-2.6 3.0=100 HB THR 99 - HB3 ARG 89 far 3 63 5 - 3.6-11.4 HA SER 100 - HB3 ARG 89 far 0 98 0 - 7.0-13.8 HA ARG 89 - HB2 LYS 86 far 0 47 0 - 7.1-8.5 HB THR 99 - HB2 LYS 86 far 0 23 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (1.93, 1.90, 28.79 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 86 - HB3 ARG 89 far 0 89 0 - 5.4-8.3 HB2 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.6-8.2 HG13 ILE 83 - HB2 LYS 86 far 0 34 0 - 7.0-8.6 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (1.90, 1.90, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 89 + HB3 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 38 38 - 100 Peak 2870 from cnoeabs.peaks (1.67, 1.90, 28.79 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD2 LYS 93 - HB3 ARG 89 far 5 96 5 - 4.3-10.2 HG2 ARG 89 - HB2 LYS 86 far 5 47 10 - 4.3-10.1 HD3 LYS 93 - HB3 ARG 89 far 5 92 5 - 4.5-9.8 HG LEU 97 - HB3 ARG 89 far 0 87 0 - 6.9-11.2 HB2 LEU 95 - HB3 ARG 89 far 0 100 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (1.72, 1.90, 28.79 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD2 LYS 86 + HB2 LYS 86 OK 28 28 100 100 2.8-3.9 3.5=70, 1.8/2738=57...(47) HB2 LYS 85 - HB2 LYS 86 far 0 27 0 - 4.8-7.0 HG3 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.0-10.0 HB ILE 83 - HB2 LYS 86 far 0 23 0 - 7.4-8.6 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 7.8-11.7 HB3 ARG 109 - HB2 LYS 86 far 0 47 0 - 8.1-11.3 HB2 LYS 85 - HB3 ARG 89 far 0 71 0 - 8.7-11.1 HB3 GLU 81 - HB2 LYS 86 far 0 47 0 - 9.4-11.6 HB3 LEU 95 - HB3 ARG 89 far 0 78 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (3.25, 1.90, 28.79 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.1-3.5 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 40 0 - 5.5-10.5 HD2 ARG 89 - HB2 LYS 86 far 0 47 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (3.23, 1.90, 28.79 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.1-3.5 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.0-3.5 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.5-10.5 HD2 ARG 89 - HB2 LYS 86 far 0 40 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (7.75, 1.90, 28.79 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + HB3 ARG 89 OK 100 100 100 100 3.7-4.0 7033=100, 7032/1.8=86...(10) H GLU 90 - HB2 LYS 86 far 0 47 0 - 7.1-8.7 H SER 100 - HB3 ARG 89 far 0 63 0 - 7.1-12.8 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (4.29, 1.67, 27.30 ppm; 3.40 A): 2 out of 7 assignments used, quality = 0.99: * HA ARG 89 + HG2 ARG 89 OK 98 100 100 98 3.4-3.8 2852=86, 2853/1.8=68...(6) HA ARG 140 + HG2 ARG 140 OK 65 65 100 100 3.3-4.1 4707=78, 4708/1.8=66...(29) HB THR 99 - HG2 ARG 89 poor 13 63 20 - 3.8-13.4 HA SER 138 - HG3 ARG 141 far 5 35 15 - 2.6-6.0 HA SER 138 - HG2 ARG 140 far 0 41 0 - 4.8-7.0 HA ARG 140 - HG3 ARG 141 far 0 55 0 - 5.5-7.5 HA SER 100 - HG2 ARG 89 far 0 98 0 - 7.2-14.1 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (1.93, 1.67, 27.30 ppm; 3.02 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 79 79 100 100 2.2-2.8 2.9=100 HB ILE 136 - HG2 ARG 140 far 3 58 5 - 3.9-5.9 HB2 ARG 140 - HG3 ARG 141 far 0 68 0 - 4.2-8.1 HB2 LYS 86 - HG2 ARG 89 far 0 89 0 - 4.3-10.1 HB ILE 136 - HG3 ARG 141 far 0 49 0 - 8.5-12.0 HB3 PRO 98 - HG2 ARG 89 far 0 87 0 - 9.1-15.0 HG13 ILE 83 - HG2 ARG 140 far 0 62 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 89 far 0 85 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2877 from cnoeabs.peaks (1.90, 1.67, 27.30 ppm; 2.90 A): 4 out of 16 assignments used, quality = 1.00: * HB3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB3 ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.8-2.9 2.9=96, 4728/1.8=73...(44) HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.3-3.0 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.2-2.8 2.9=96, 3.0/4707=41...(46) HB3 ARG 141 - HG2 ARG 140 far 0 73 0 - 3.8-7.7 HB ILE 136 - HG2 ARG 140 far 0 73 0 - 3.9-5.9 HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 4.1-7.9 HB2 ARG 140 - HG3 ARG 141 far 0 38 0 - 4.2-8.1 HB2 LYS 86 - HG2 ARG 89 far 0 90 0 - 4.3-10.1 HB3 ARG 140 - HG3 ARG 141 far 0 66 0 - 4.9-7.2 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 6.8-15.8 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 7.0-12.5 HB ILE 136 - HG3 ARG 141 far 0 62 0 - 8.5-12.0 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 9.1-12.2 HG13 ILE 83 - HG2 ARG 140 far 0 70 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 89 far 0 93 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (1.67, 1.67, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HG2 ARG 89 OK 100 100 - 100 HG2 ARG 140 + HG2 ARG 140 OK 74 74 - 100 HG3 ARG 141 + HG3 ARG 141 OK 55 55 - 100 Peak 2879 from cnoeabs.peaks (1.72, 1.67, 27.30 ppm; 2.50 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 + HG2 ARG 140 OK 69 69 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HG3 ARG 141 far 0 58 0 - 5.6-8.9 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 5.8-16.0 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 6.5-13.1 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 6.9-10.3 HB2 LYS 85 - HG2 ARG 89 far 0 71 0 - 7.3-12.2 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 7.3-12.6 HB ILE 83 - HG2 ARG 140 far 0 44 0 - 8.8-10.2 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2880 from cnoeabs.peaks (3.25, 1.67, 27.30 ppm; 2.94 A): 3 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HG2 ARG 89 OK 98 100 100 98 2.2-3.0 3.0=95, 2888/1.8=34...(6) HD3 ARG 89 + HG2 ARG 89 OK 92 93 100 98 2.3-3.0 3.0=95, 2888/1.8=32...(6) HD2 ARG 140 + HG2 ARG 140 OK 50 50 100 100 2.2-3.0 2.9=100 HD2 ARG 140 - HG3 ARG 141 far 0 42 0 - 4.9-10.1 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (3.23, 1.67, 27.30 ppm; 3.00 A): 5 out of 8 assignments used, quality = 1.00: * HD3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 89 + HG2 ARG 89 OK 93 93 100 100 2.2-3.0 3.0=100 HD2 ARG 140 + HG2 ARG 140 OK 74 74 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD3 ARG 141 + HG3 ARG 141 OK 36 36 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 0 63 0 - 4.9-10.1 HD3 ARG 140 - HG3 ARG 141 far 0 54 0 - 6.4-10.3 HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (4.29, 1.72, 27.30 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.99: * HA ARG 89 + HG3 ARG 89 OK 98 100 100 98 2.3-3.7 2853=89, 2852/1.8=66...(5) HA ARG 140 + HG3 ARG 140 OK 54 54 100 100 2.1-4.2 4708=72, 4707/1.8=67...(25) HB THR 99 - HG3 ARG 89 poor 18 63 45 62 2.3-12.4 ~9154=31, ~9154=28...(6) HA SER 138 - HG3 ARG 140 far 0 34 0 - 4.9-7.6 HA SER 100 - HG3 ARG 89 far 0 98 0 - 6.1-13.2 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (1.93, 1.72, 27.30 ppm; 2.92 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.2-2.9 2.9=98, 1.8/4728=65...(40) HB ILE 136 - HG3 ARG 140 far 0 48 0 - 4.5-5.9 HB2 LYS 86 - HG3 ARG 89 far 0 89 0 - 5.0-10.0 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 7.6-14.2 HG13 ILE 83 - HG3 ARG 89 far 0 85 0 - 9.6-13.2 HG13 ILE 83 - HG3 ARG 140 far 0 51 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (1.90, 1.72, 27.30 ppm; 2.85 A): 3 out of 11 assignments used, quality = 1.00: * HB3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB3 ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.7-2.9 2.9=91, 1.8/4718=59...(40) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 100 2.2-2.9 2.9=91, 1.8/4728=63...(39) HB3 LYS 93 - HG3 ARG 89 far 0 98 0 - 3.8-7.6 HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 4.0-7.4 HB ILE 136 - HG3 ARG 140 far 0 61 0 - 4.5-5.9 HB2 LYS 86 - HG3 ARG 89 far 0 90 0 - 5.0-10.0 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 5.8-15.5 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 7.4-12.1 HG13 ILE 83 - HG3 ARG 89 far 0 93 0 - 9.6-13.2 HG13 ILE 83 - HG3 ARG 140 far 0 58 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (1.67, 1.72, 27.30 ppm; 2.50 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 1.8-1.8 1.8=100 HD3 LYS 93 - HG3 ARG 89 far 5 92 5 - 3.3-9.4 HD2 LYS 93 - HG3 ARG 89 far 0 96 0 - 3.6-9.3 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 5.6-11.1 HG3 ARG 141 - HG3 ARG 140 far 0 54 0 - 5.6-8.9 HG13 ILE 136 - HG3 ARG 140 far 0 61 0 - 6.1-7.2 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 7.1-17.6 HB2 LEU 95 - HG3 ARG 89 far 0 100 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 2887 from cnoeabs.peaks (1.72, 1.72, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 89 + HG3 ARG 89 OK 100 100 - 100 HG3 ARG 140 + HG3 ARG 140 OK 57 57 - 100 Peak 2888 from cnoeabs.peaks (3.25, 1.72, 27.30 ppm; 2.89 A): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 89 + HG3 ARG 89 OK 96 100 100 96 2.3-3.0 3.0=90, 2880/1.8=34...(6) HD3 ARG 89 + HG3 ARG 89 OK 90 93 100 96 2.3-3.0 3.0=90, 2880/1.8=32...(6) HD2 ARG 140 + HG3 ARG 140 OK 41 41 100 100 2.3-3.0 2.9=95, 3.4/4728=37...(24) Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (3.23, 1.72, 27.30 ppm; 2.92 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 89 + HG3 ARG 89 OK 97 100 100 97 2.3-3.0 3.0=93, 2880/1.8=30...(6) HD2 ARG 89 + HG3 ARG 89 OK 91 93 100 97 2.3-3.0 3.0=93, 2880/1.8=32...(6) HD2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 2.3-3.0 2.9=98, 3.4/4728=38...(24) HD3 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.2-3.0 2.9=98, 3.4/4728=38...(24) HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (4.29, 3.25, 43.40 ppm; 4.63 A): 3 out of 6 assignments used, quality = 1.00: * HA ARG 89 + HD2 ARG 89 OK 99 100 100 99 3.3-5.3 2853/3.0=83, 2852/3.0=82...(5) HA ARG 89 + HD3 ARG 89 OK 80 81 100 99 3.4-4.9 2853/3.0=83, 2852/3.0=82...(5) HB THR 99 + HD2 ARG 89 OK 28 63 50 88 3.5-10.8 ~9154=40, 2.1/10114=39...(6) HB THR 99 - HD3 ARG 89 poor 20 44 45 - 3.8-12.4 HA SER 100 - HD2 ARG 89 far 5 98 5 - 4.8-13.2 HA SER 100 - HD3 ARG 89 far 0 76 0 - 6.1-13.3 Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (1.93, 3.25, 43.40 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.7-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.2-4.0 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 65 0 - 5.5-10.5 HB2 LYS 86 - HD2 ARG 89 far 0 89 0 - 6.5-9.5 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 8.2-14.4 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (1.90, 3.25, 43.40 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.1-3.5 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 67 0 - 5.5-10.5 HB3 LYS 93 - HD2 ARG 89 far 0 98 0 - 5.8-7.4 HB3 LYS 93 - HD3 ARG 89 far 0 76 0 - 6.1-8.8 HB2 LYS 86 - HD2 ARG 89 far 0 90 0 - 6.5-9.5 HB ILE 101 - HD2 ARG 89 far 0 100 0 - 7.0-12.7 HB ILE 101 - HD3 ARG 89 far 0 81 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 2894 from cnoeabs.peaks (1.67, 3.25, 43.40 ppm; 3.21 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 LYS 93 - HD3 ARG 89 far 0 73 0 - 5.3-10.3 HD3 LYS 93 - HD2 ARG 89 far 0 92 0 - 5.4-9.4 HD2 LYS 93 - HD2 ARG 89 far 0 96 0 - 5.4-10.0 HD3 LYS 93 - HD3 ARG 89 far 0 69 0 - 5.6-9.9 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 7.4-13.1 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (1.72, 3.25, 43.40 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HB2 LYS 85 - HD3 ARG 89 far 0 50 0 - 7.8-12.7 HD2 LYS 86 - HD3 ARG 89 far 0 52 0 - 8.4-13.0 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 8.4-13.4 HB2 LYS 85 - HD2 ARG 89 far 0 71 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (3.25, 3.25, 43.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HD2 ARG 89 OK 100 100 - 100 HD3 ARG 89 + HD3 ARG 89 OK 70 70 - 100 Peak 2897 from cnoeabs.peaks (3.23, 3.25, 43.40 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 89 + HD2 ARG 89 OK 93 93 - 100 HD3 ARG 89 + HD3 ARG 89 OK 81 81 - 100 Reference assignment not found: HD3 ARG 89 - HD2 ARG 89 Peak 2899 from cnoeabs.peaks (4.29, 3.23, 43.40 ppm; 4.70 A): 5 out of 10 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 100 100 100 100 3.4-4.9 2853/3.0=84, 2852/3.0=84...(5) HA ARG 89 + HD2 ARG 89 OK 80 81 100 100 3.3-5.3 2853/3.0=84, 2852/3.0=84...(5) HA ARG 140 + HD2 ARG 140 OK 74 74 100 100 3.5-4.5 4707/2.9=76, 4708/2.9=76...(35) HA ARG 140 + HD3 ARG 140 OK 52 52 100 100 3.2-5.2 4707/2.9=76, 4708/2.9=76...(35) HB THR 99 + HD3 ARG 89 OK 28 63 50 89 3.8-12.4 2.1/10114=45, ~9154=42...(6) HB THR 99 - HD2 ARG 89 poor 19 44 50 89 3.5-10.8 ~9154=42, 2.1/10114=40...(6) HA SER 100 - HD2 ARG 89 far 4 76 5 - 4.8-13.2 HA SER 100 - HD3 ARG 89 far 0 98 0 - 6.1-13.3 HA SER 138 - HD2 ARG 140 far 0 48 0 - 6.6-9.2 HA SER 138 - HD3 ARG 140 far 0 32 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (1.93, 3.23, 43.40 ppm; 3.74 A): 4 out of 10 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.2-4.0 3.5=100 HB2 ARG 140 + HD2 ARG 140 OK 87 87 100 100 3.0-4.0 3.4=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.7-4.0 3.5=100 HB2 ARG 140 + HD3 ARG 140 OK 63 63 100 100 3.0-4.0 3.4=100 HB ILE 136 - HD3 ARG 140 far 0 45 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 66 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 89 0 - 5.5-10.5 HB2 LYS 86 - HD2 ARG 89 far 0 65 0 - 6.5-9.5 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 8.2-14.4 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.90, 3.23, 43.40 ppm; 3.80 A): 6 out of 18 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.1-3.5 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 86 86 100 100 1.9-3.5 3.4=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.0-3.5 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 62 62 100 100 1.9-3.5 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 52 52 100 100 3.0-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 35 35 100 100 3.0-4.0 3.4=100 HB2 ARG 144 - HD2 ARG 140 far 2 50 5 - 4.4-16.5 HB3 ARG 141 - HD2 ARG 140 far 0 81 0 - 5.0-9.2 HB ILE 136 - HD3 ARG 140 far 0 58 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 81 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 90 0 - 5.5-10.5 HB3 LYS 93 - HD2 ARG 89 far 0 76 0 - 5.8-7.4 HB2 ARG 144 - HD3 ARG 140 far 0 34 0 - 6.0-16.5 HB3 LYS 93 - HD3 ARG 89 far 0 98 0 - 6.1-8.8 HB3 ARG 141 - HD3 ARG 140 far 0 58 0 - 6.4-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 67 0 - 6.5-9.5 HB ILE 101 - HD2 ARG 89 far 0 81 0 - 7.0-12.7 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.67, 3.23, 43.40 ppm; 3.27 A): 4 out of 16 assignments used, quality = 1.00: * HG2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 140 + HD2 ARG 140 OK 83 83 100 100 2.2-3.0 2.9=100 HG2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 59 59 100 100 2.2-3.0 2.9=100 HG3 ARG 141 - HD2 ARG 140 far 0 74 0 - 4.9-10.1 HD2 LYS 93 - HD3 ARG 89 far 0 96 0 - 5.3-10.3 HD3 LYS 93 - HD2 ARG 89 far 0 69 0 - 5.4-9.4 HD2 LYS 93 - HD2 ARG 89 far 0 73 0 - 5.4-10.0 HD3 LYS 93 - HD3 ARG 89 far 0 92 0 - 5.6-9.9 HG13 ILE 136 - HD3 ARG 140 far 0 58 0 - 6.0-8.1 HG13 ILE 136 - HD2 ARG 140 far 0 81 0 - 6.1-9.1 HG3 ARG 141 - HD3 ARG 140 far 0 52 0 - 6.4-10.3 HB2 ARG 145 - HD2 ARG 140 far 0 89 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 65 0 - 6.9-19.9 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 7.4-13.1 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 2903 from cnoeabs.peaks (1.72, 3.23, 43.40 ppm; 3.28 A): 4 out of 12 assignments used, quality = 1.00: * HG3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HG3 ARG 140 + HD2 ARG 140 OK 77 77 100 100 2.3-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 54 54 100 100 2.2-3.0 2.9=100 HB3 ARG 144 - HD2 ARG 140 far 4 88 5 - 3.5-15.8 HB3 ARG 144 - HD3 ARG 140 far 0 64 0 - 4.5-17.2 HB3 ARG 109 - HD3 ARG 140 far 0 65 0 - 7.3-10.9 HB3 ARG 109 - HD2 ARG 140 far 0 89 0 - 7.7-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 71 0 - 7.8-12.7 HD2 LYS 86 - HD3 ARG 89 far 0 73 0 - 8.4-13.0 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 8.4-13.4 HB2 LYS 85 - HD2 ARG 89 far 0 50 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (3.25, 3.23, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HD3 ARG 89 + HD3 ARG 89 OK 93 93 - 100 HD2 ARG 89 + HD2 ARG 89 OK 81 81 - 100 HD2 ARG 140 + HD2 ARG 140 OK 57 57 - 100 Reference assignment not found: HD2 ARG 89 - HD3 ARG 89 Peak 2905 from cnoeabs.peaks (3.23, 3.23, 43.40 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HD3 ARG 89 OK 100 100 - 100 HD2 ARG 140 + HD2 ARG 140 OK 83 83 - 100 HD2 ARG 89 + HD2 ARG 89 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 50 50 - 100 Peak 2907 from cnoeabs.peaks (7.75, 4.08, 58.53 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HA GLU 90 OK 100 100 100 100 2.8-2.9 2.9=100 H SER 100 - HA GLU 90 far 0 63 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (4.08, 4.08, 58.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 2909 from cnoeabs.peaks (2.03, 4.08, 58.53 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + HA GLU 90 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 78 78 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (2.00, 4.08, 58.53 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 GLU 90 + HA GLU 90 OK 78 78 100 100 3.0-3.0 3.0=100 QE MET 59 - HA GLU 90 far 0 90 0 - 9.0-10.5 HB3 GLU 75 - HA GLU 90 far 0 60 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (2.27, 4.08, 58.53 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + HA GLU 90 OK 99 100 100 99 2.5-3.7 3.8=85, 1.8/2939=48...(16) HG3 GLU 90 + HA GLU 90 OK 90 90 100 99 3.4-3.9 3.8=85, 1.8/2932=47...(16) HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (2.26, 4.08, 58.53 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + HA GLU 90 OK 99 100 100 99 3.4-3.9 3.8=74, 1.8/2932=44...(16) HG2 GLU 90 + HA GLU 90 OK 89 90 100 98 2.5-3.7 3.8=74, 1.8/2939=45...(15) Violated in 0 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (7.53, 4.08, 58.53 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + HA GLU 90 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 95 - HA GLU 90 far 0 99 0 - 5.9-7.0 H TRP 88 - HA GLU 90 far 0 99 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (7.62, 4.08, 58.53 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HA GLU 90 OK 100 100 100 100 3.2-3.7 7080=100, 7089/3033=77...(9) H LEU 97 - HA GLU 90 far 0 57 0 - 8.2-9.7 HD22 ASN 96 - HA GLU 90 far 0 83 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (1.84, 4.08, 58.53 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.95: * HB2 LYS 93 + HA GLU 90 OK 95 100 95 100 3.2-4.9 3021=100, 1.8/3033=83...(4) HB3 LYS 76 - HA GLU 90 far 0 92 0 - 8.0-9.4 HB3 LYS 85 - HA GLU 90 far 0 85 0 - 9.6-11.7 HG LEU 69 - HA GLU 90 far 0 89 0 - 9.9-11.5 Violated in 9 structures by 0.13 A. Peak 2916 from cnoeabs.peaks (1.89, 4.08, 58.53 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 93 + HA GLU 90 OK 100 100 100 100 2.4-3.3 3033=100, 1.8/3021=75...(4) HB3 ARG 89 - HA GLU 90 far 0 98 0 - 4.6-5.6 QE MET 68 - HA GLU 90 far 0 90 0 - 7.7-8.7 HB3 LYS 85 - HA GLU 90 far 0 60 0 - 9.6-11.7 HB2 LYS 86 - HA GLU 90 far 0 71 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (7.75, 2.03, 28.78 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.4-2.8 3.9=99, 7040/1.8=50...(23) Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (4.08, 2.03, 28.78 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB2 GLU 90 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 99 - HB2 GLU 90 far 0 68 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 2919 from cnoeabs.peaks (2.03, 2.03, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 90 + HB2 GLU 90 OK 100 100 - 100 Peak 2920 from cnoeabs.peaks (2.00, 2.03, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLU 90 + HB2 GLU 90 OK 78 78 - 100 Reference assignment not found: HB3 GLU 90 - HB2 GLU 90 Peak 2921 from cnoeabs.peaks (2.27, 2.03, 28.78 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.7 3.0=100 HG3 GLU 75 - HB2 GLU 90 far 0 90 0 - 5.0-6.6 HG3 GLU 81 - HB2 GLU 90 far 0 93 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (2.26, 2.03, 28.78 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.7 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.8 3.0=100 HG3 GLU 81 - HB2 GLU 90 far 0 57 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (7.53, 2.03, 28.78 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HB2 GLU 90 OK 100 100 100 100 2.5-2.9 4.7=84, 7048/2917=69...(17) H TRP 88 - HB2 GLU 90 far 0 99 0 - 5.4-6.3 H LEU 95 - HB2 GLU 90 far 0 99 0 - 7.4-8.4 H LYS 86 - HB2 GLU 90 far 0 71 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 2924 from cnoeabs.peaks (7.75, 2.00, 28.78 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + HB3 GLU 90 OK 100 100 100 100 3.6-3.6 3.9=92, 7039/1.8=49...(21) Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (4.08, 2.00, 28.78 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.3-2.5 3.0=100 HA THR 99 - HB3 GLU 90 far 0 68 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (2.03, 2.00, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLU 90 + HB3 GLU 90 OK 78 78 - 100 Reference assignment not found: HB2 GLU 90 - HB3 GLU 90 Peak 2927 from cnoeabs.peaks (2.00, 2.00, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 90 + HB3 GLU 90 OK 100 100 - 100 Peak 2928 from cnoeabs.peaks (2.27, 2.00, 28.78 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (2.26, 2.00, 28.78 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (7.53, 2.00, 28.78 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HB3 GLU 90 OK 100 100 100 100 3.6-4.1 4.7=82, 7048/2924=70...(16) H LEU 95 - HB3 GLU 90 far 0 99 0 - 6.8-8.0 H TRP 88 - HB3 GLU 90 far 0 99 0 - 7.1-7.8 H LYS 86 - HB3 GLU 90 far 0 71 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2931 from cnoeabs.peaks (7.75, 2.27, 36.00 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 90 + HG2 GLU 90 OK 100 100 100 100 1.9-4.0 7041=53, 2924/3.0=51...(26) H GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.1-4.0 2924/3.0=51, 2917/3.0=49...(24) H GLU 90 - HG3 GLU 75 far 0 39 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2932 from cnoeabs.peaks (4.08, 2.27, 36.00 ppm; 3.43 A): 2 out of 4 assignments used, quality = 0.99: * HA GLU 90 + HG2 GLU 90 OK 98 100 100 98 2.5-3.7 3.8=72, 2912/1.8=37...(16) HA GLU 90 + HG3 GLU 90 OK 72 73 100 98 3.4-3.9 3.8=72, 2911/1.8=35...(16) HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.2-8.9 HA THR 99 - HG2 GLU 90 far 0 68 0 - 8.5-14.2 Violated in 0 structures by 0.00 A. Peak 2933 from cnoeabs.peaks (2.03, 2.27, 36.00 ppm; 3.51 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-2.7 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.2-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 25 0 - 4.8-6.9 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 2934 from cnoeabs.peaks (2.00, 2.27, 36.00 ppm; 3.12 A): 5 out of 9 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.2-2.8 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.3-2.9 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.2-2.7 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 4.8-6.9 HB2 GLU 90 - HG3 GLU 75 far 0 25 0 - 5.0-6.6 HB3 GLU 75 - HG3 GLU 90 far 0 37 0 - 8.2-10.1 HB3 GLU 75 - HG2 GLU 90 far 0 60 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (2.27, 2.27, 36.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HG2 GLU 90 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 76 76 - 100 HG3 GLU 90 + HG3 GLU 90 OK 60 60 - 100 HG3 GLU 75 + HG3 GLU 75 OK 31 31 - 100 Peak 2936 from cnoeabs.peaks (2.26, 2.27, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 90 + HG2 GLU 90 OK 90 90 - 100 HG3 GLU 90 + HG3 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 61 61 - 100 Reference assignment not found: HG3 GLU 90 - HG2 GLU 90 Peak 2937 from cnoeabs.peaks (7.53, 2.27, 36.00 ppm; 4.39 A): 2 out of 11 assignments used, quality = 1.00: * H ILE 91 + HG2 GLU 90 OK 100 100 100 100 3.8-5.1 2930/3.0=63, 2923/3.0=63...(19) H ILE 91 + HG3 GLU 90 OK 73 73 100 100 3.8-5.2 2930/3.0=63, 2923/3.0=63...(18) H TRP 88 - HG2 GLU 90 poor 17 99 25 69 5.1-7.7 7024/4.6=38, 3.6/9775=22...(7) H TRP 88 - HG3 GLU 90 far 4 71 5 - 5.3-7.9 H ILE 91 - HG3 GLU 75 far 0 39 0 - 6.2-7.3 H LYS 86 - HG2 GLU 90 far 0 71 0 - 7.9-10.2 H LYS 86 - HG3 GLU 90 far 0 45 0 - 8.1-10.4 H LEU 95 - HG2 GLU 90 far 0 99 0 - 8.6-10.1 H LEU 95 - HG3 GLU 75 far 0 37 0 - 8.7-10.5 H LEU 95 - HG3 GLU 90 far 0 70 0 - 9.2-10.2 H TRP 88 - HG3 GLU 75 far 0 37 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2938 from cnoeabs.peaks (7.75, 2.26, 36.00 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.1-4.0 7042=53, 2924/3.0=51...(24) H GLU 90 + HG2 GLU 90 OK 73 73 100 100 1.9-4.0 2924/3.0=51, 2917/3.0=49...(24) Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (4.08, 2.26, 36.00 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 90 + HG3 GLU 90 OK 98 100 100 98 3.4-3.9 3.8=74, 2911/1.8=35...(15) HA GLU 90 + HG2 GLU 90 OK 72 73 100 98 2.5-3.7 3.8=74, 2912/1.8=38...(15) HA THR 99 - HG2 GLU 90 far 0 43 0 - 8.5-14.2 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (2.03, 2.26, 36.00 ppm; 3.31 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.2-2.8 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (2.00, 2.26, 36.00 ppm; 3.04 A): 5 out of 7 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.2-2.7 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.2-2.8 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.3-2.9 3.0=100 HB3 GLU 75 - HG3 GLU 90 far 0 60 0 - 8.2-10.1 HB3 GLU 75 - HG2 GLU 90 far 0 37 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (2.27, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 90 + HG3 GLU 90 OK 90 90 - 100 HG2 GLU 90 + HG2 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Reference assignment not found: HG2 GLU 90 - HG3 GLU 90 Peak 2943 from cnoeabs.peaks (2.26, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HG3 GLU 90 OK 100 100 - 100 HG2 GLU 90 + HG2 GLU 90 OK 60 60 - 100 HG3 GLU 142 + HG3 GLU 142 OK 35 35 - 100 Peak 2944 from cnoeabs.peaks (7.53, 2.26, 36.00 ppm; 4.34 A): 2 out of 8 assignments used, quality = 1.00: * H ILE 91 + HG3 GLU 90 OK 100 100 100 100 3.8-5.2 2930/3.0=62, 2923/3.0=61...(18) H ILE 91 + HG2 GLU 90 OK 73 73 100 100 3.8-5.1 2930/3.0=62, 2923/3.0=61...(18) H TRP 88 - HG2 GLU 90 poor 14 71 20 - 5.1-7.7 H TRP 88 - HG3 GLU 90 far 0 99 0 - 5.3-7.9 H LYS 86 - HG2 GLU 90 far 0 45 0 - 7.9-10.2 H LYS 86 - HG3 GLU 90 far 0 71 0 - 8.1-10.4 H LEU 95 - HG2 GLU 90 far 0 70 0 - 8.6-10.1 H LEU 95 - HG3 GLU 90 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (7.53, 3.70, 62.58 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + HA ILE 91 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 95 - HA ILE 91 far 0 99 0 - 4.5-5.3 H TRP 88 - HA ILE 91 far 0 99 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (3.70, 3.70, 62.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 91 + HA ILE 91 OK 100 100 - 100 Peak 2947 from cnoeabs.peaks (2.39, 3.70, 62.58 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 MET 59 - HA ILE 91 far 0 100 0 - 9.5-13.1 HG2 MET 59 - HA ILE 91 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (0.93, 3.70, 62.58 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + HA ILE 91 OK 100 100 100 100 2.2-2.3 3.2=100 HB2 LEU 108 - HA ILE 91 far 0 100 0 - 6.8-8.2 QD2 LEU 29 - HA ILE 91 far 0 96 0 - 9.3-12.7 HB2 LEU 64 - HA ILE 91 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (1.42, 3.70, 62.58 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HA ILE 91 OK 100 100 100 100 3.3-4.0 3.8=100 HG3 LYS 93 - HA ILE 91 far 0 97 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (1.05, 3.70, 62.58 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HA ILE 91 OK 100 100 100 100 3.2-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2951 from cnoeabs.peaks (0.32, 3.70, 62.58 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HA ILE 91 OK 100 100 100 100 2.1-2.5 2987=100, 2989/2963=55...(29) Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (8.67, 3.70, 62.58 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA ILE 91 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2953 from cnoeabs.peaks (4.17, 2.39, 35.83 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * HA TRP 88 + HB ILE 91 OK 100 100 100 100 3.0-3.7 2828=97, 8976/2.1=72...(21) HA PHE 38 - HG3 GLU 37 far 5 97 5 - 4.6-6.6 HA LEU 64 - HB ILE 91 far 0 100 0 - 9.1-10.4 HA LYS 76 - HB ILE 91 far 0 87 0 - 9.3-10.6 HG1 THR 74 - HB ILE 91 far 0 100 0 - 9.4-10.3 HA PHE 67 - HG3 GLU 37 far 0 68 0 - 9.6-12.3 HB2 SER 44 - HG3 GLU 37 far 0 93 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2954 from cnoeabs.peaks (7.53, 2.39, 35.83 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HB ILE 91 OK 100 100 100 100 2.8-3.1 7055=100, 2962/2.1=76...(28) H TRP 88 - HB ILE 91 far 0 99 0 - 5.6-6.4 H LEU 95 - HB ILE 91 far 0 99 0 - 5.8-6.5 H LYS 86 - HB ILE 91 far 0 71 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2955 from cnoeabs.peaks (3.70, 2.39, 35.83 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HB ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 108 - HB ILE 91 far 0 83 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2956 from cnoeabs.peaks (2.39, 2.39, 35.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB ILE 91 + HB ILE 91 OK 100 100 - 100 HG3 GLU 37 + HG3 GLU 37 OK 96 96 - 100 Peak 2957 from cnoeabs.peaks (0.93, 2.39, 35.83 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 91 + HB ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 108 + HB ILE 91 OK 54 100 60 89 4.1-5.3 3511/9944=34, ~10173=17...(19) HB2 LEU 64 - HB ILE 91 far 0 99 0 - 7.6-9.2 QD2 LEU 29 - HG3 GLU 37 far 0 91 0 - 9.2-13.0 QD2 LEU 29 - HB ILE 91 far 0 96 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (1.42, 2.39, 35.83 ppm; 4.28 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 LYS 36 + HG3 GLU 37 OK 83 88 95 99 3.7-5.6 1.8/9800=68, ~10800=46...(12) HB2 ARG 35 - HG3 GLU 37 far 0 75 0 - 5.9-9.5 HG3 LYS 93 - HB ILE 91 far 0 97 0 - 9.2-9.8 HG LEU 116 - HB ILE 91 far 0 76 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (1.05, 2.39, 35.83 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 ARG 35 - HG3 GLU 37 far 0 73 0 - 6.7-10.3 HB2 LEU 116 - HB ILE 91 far 0 96 0 - 9.3-12.1 QD2 LEU 26 - HG3 GLU 37 far 0 60 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2960 from cnoeabs.peaks (0.32, 2.39, 35.83 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 91 + HB ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 42 - HG3 GLU 37 far 0 86 0 - 9.4-10.8 HG2 LYS 123 - HG3 GLU 37 far 0 83 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (8.67, 2.39, 35.83 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HB ILE 91 OK 100 100 100 100 2.5-3.0 7069=100, 7070/2.1=79...(23) Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (7.53, 0.93, 18.02 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + QG2 ILE 91 OK 100 100 100 100 3.6-3.7 7056=91, 7055/2.1=68...(27) H LEU 95 - QG2 ILE 91 far 0 99 0 - 4.8-5.5 H TRP 88 - QG2 ILE 91 far 0 99 0 - 6.0-6.6 H LYS 86 - QG2 ILE 91 far 0 71 0 - 8.7-9.1 Violated in 20 structures by 0.27 A. Peak 2963 from cnoeabs.peaks (3.70, 0.93, 18.02 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.2-2.3 3.2=84, 2987/2989=51...(31) HA LEU 108 - QG2 ILE 91 far 0 83 0 - 5.4-6.5 HB THR 74 - QG2 ILE 91 far 0 93 0 - 7.7-8.3 HA THR 107 - QG2 ILE 91 far 0 97 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2964 from cnoeabs.peaks (2.39, 0.93, 18.02 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 MET 59 - QG2 ILE 91 far 0 100 0 - 6.8-10.4 HG2 MET 59 - QG2 ILE 91 far 0 100 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 2965 from cnoeabs.peaks (0.93, 0.93, 18.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 91 + QG2 ILE 91 OK 100 100 - 100 Peak 2966 from cnoeabs.peaks (1.42, 0.93, 18.02 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.4-3.2 3.2=100 HG LEU 116 - QG2 ILE 91 far 0 76 0 - 7.0-8.7 HB3 LEU 66 - QG2 ILE 91 far 0 68 0 - 7.8-8.4 HG3 LYS 93 - QG2 ILE 91 far 0 97 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2967 from cnoeabs.peaks (1.05, 0.93, 18.02 ppm; 2.94 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.3-3.2 3.2=77, 2.1/2989=64...(24) HB2 LEU 116 - QG2 ILE 91 far 0 96 0 - 6.4-8.6 QD2 LEU 26 - QG2 ILE 91 far 0 65 0 - 7.8-9.4 QG2 THR 110 - QG2 ILE 91 far 0 89 0 - 9.1-10.3 Violated in 2 structures by 0.03 A. Peak 2968 from cnoeabs.peaks (0.32, 0.93, 18.02 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 91 + QG2 ILE 91 OK 100 100 100 100 1.8-2.1 2989=100, 2.1/2967=56...(29) QD2 LEU 42 - QG2 ILE 91 far 0 92 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2969 from cnoeabs.peaks (8.67, 0.93, 18.02 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + QG2 ILE 91 OK 100 100 100 100 3.7-4.2 7070=100, 7069/2.1=74...(23) Violated in 20 structures by 0.28 A. Peak 2970 from cnoeabs.peaks (7.53, 1.42, 27.10 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.6-3.2 7057=100, 7058/1.8=82...(28) H TRP 88 + HG12 ILE 91 OK 89 99 90 100 3.9-4.8 3.0/10067=47...(24) H LEU 95 - HG12 ILE 91 far 0 99 0 - 7.2-8.5 H LYS 86 - HG12 ILE 91 far 0 71 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (3.70, 1.42, 27.10 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.3-4.0 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 83 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (2.39, 1.42, 27.10 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 MET 59 - HG12 ILE 91 far 0 100 0 - 9.7-13.0 HG2 MET 59 - HG12 ILE 91 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2973 from cnoeabs.peaks (0.93, 1.42, 27.10 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-3.2 3.2=100 HB2 LEU 108 - HG12 ILE 91 far 0 100 0 - 4.8-6.5 HB2 LEU 64 - HG12 ILE 91 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2974 from cnoeabs.peaks (1.42, 1.42, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 91 + HG12 ILE 91 OK 100 100 - 100 Peak 2975 from cnoeabs.peaks (1.05, 1.42, 27.10 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2976 from cnoeabs.peaks (0.32, 1.42, 27.10 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2978 from cnoeabs.peaks (7.53, 1.05, 27.10 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.5-3.4 7058=100, 7057/1.8=84...(27) H TRP 88 + HG13 ILE 91 OK 69 99 70 100 4.4-5.1 3.0/8989=49...(18) H LEU 95 - HG13 ILE 91 far 0 99 0 - 7.4-8.6 H LYS 86 - HG13 ILE 91 far 0 71 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 2979 from cnoeabs.peaks (3.70, 1.05, 27.10 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + HG13 ILE 91 OK 100 100 100 100 3.2-4.0 3.8=100 HA LEU 108 - HG13 ILE 91 far 0 83 0 - 7.0-8.9 HB THR 74 - HG13 ILE 91 far 0 93 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (2.39, 1.05, 27.10 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 MET 59 - HG13 ILE 91 far 0 100 0 - 9.4-13.2 HG2 MET 59 - HG13 ILE 91 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2981 from cnoeabs.peaks (0.93, 1.05, 27.10 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.3-3.2 3.2=100 HB2 LEU 108 - HG13 ILE 91 far 0 100 0 - 4.7-6.5 HB2 LEU 64 - HG13 ILE 91 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (1.42, 1.05, 27.10 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 93 - HG13 ILE 91 far 0 97 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (1.05, 1.05, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG13 ILE 91 OK 100 100 - 100 Peak 2984 from cnoeabs.peaks (0.32, 1.05, 27.10 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (7.53, 0.32, 10.52 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.8 7059=91, 7057/2.1=66...(32) H TRP 88 - QD1 ILE 91 far 10 99 10 - 4.3-5.2 H LEU 95 - QD1 ILE 91 far 0 99 0 - 6.1-7.0 H LYS 86 - QD1 ILE 91 far 0 71 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 2987 from cnoeabs.peaks (3.70, 0.32, 10.52 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.5 2951=85, 2963/2989=50...(29) HB THR 74 - QD1 ILE 91 far 0 93 0 - 7.2-7.9 HA LEU 108 - QD1 ILE 91 far 0 83 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 2988 from cnoeabs.peaks (2.39, 0.32, 10.52 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + QD1 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HG3 MET 59 - QD1 ILE 91 far 0 100 0 - 9.3-12.4 HG2 MET 59 - QD1 ILE 91 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2989 from cnoeabs.peaks (0.93, 0.32, 10.52 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.8-2.1 2968=97, 2967/2.1=55...(29) HB2 LEU 108 - QD1 ILE 91 far 0 100 0 - 5.7-6.9 HB2 LEU 64 - QD1 ILE 91 far 0 99 0 - 9.2-10.3 QD2 LEU 29 - QD1 ILE 91 far 0 96 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2990 from cnoeabs.peaks (1.42, 0.32, 10.52 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 93 - QD1 ILE 91 far 0 97 0 - 8.1-8.8 HG LEU 116 - QD1 ILE 91 far 0 76 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (1.05, 0.32, 10.52 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 116 - QD1 ILE 91 far 0 96 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 2992 from cnoeabs.peaks (0.32, 0.32, 10.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + QD1 ILE 91 OK 100 100 - 100 Peak 2994 from cnoeabs.peaks (8.67, 3.65, 66.86 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA THR 92 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (3.65, 3.65, 66.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 92 + HA THR 92 OK 100 100 - 100 Peak 2996 from cnoeabs.peaks (4.24, 3.65, 66.86 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 92 + HA THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HA LYS 93 + HA THR 92 OK 24 68 35 99 4.7-4.9 4.8=54, 11692/9086=35...(18) HA LEU 95 - HA THR 92 far 0 63 0 - 4.9-6.5 HB THR 99 - HA THR 92 far 0 78 0 - 5.0-11.0 Violated in 0 structures by 0.00 A. Peak 2997 from cnoeabs.peaks (1.15, 3.65, 66.86 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 92 + HA THR 92 OK 100 100 100 100 2.3-2.6 3.2=100 QD1 LEU 69 + HA THR 92 OK 58 96 95 64 3.4-4.5 9074/9067=25...(15) HB2 LEU 72 - HA THR 92 far 0 96 0 - 6.3-7.5 HG LEU 64 - HA THR 92 far 0 90 0 - 7.4-9.2 HG2 LYS 76 - HA THR 92 far 0 97 0 - 9.3-11.7 QD1 LEU 26 - HA THR 92 far 0 71 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2998 from cnoeabs.peaks (7.62, 3.65, 66.86 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 93 + HA THR 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 97 + HA THR 92 OK 57 57 100 100 3.1-4.3 4.8/9116=59, 4.6/9086=57...(18) HD22 ASN 96 - HA THR 92 far 0 83 0 - 6.8-8.6 H LEU 66 - HA THR 92 far 0 89 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (4.29, 4.24, 67.71 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.55: * HA ARG 89 + HB THR 92 OK 55 100 55 100 4.4-5.3 8947/2.1=83, 2858=65...(9) HB THR 99 - HB THR 92 poor 16 63 35 74 2.9-9.0 ~10120=36, ~10163=35...(7) HA LEU 95 - HB THR 92 far 0 78 0 - 6.8-8.1 HA SER 100 - HB THR 92 far 0 98 0 - 7.2-11.1 Violated in 20 structures by 0.81 A. Peak 3000 from cnoeabs.peaks (8.67, 4.24, 67.71 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HB THR 92 OK 100 100 100 100 3.6-3.6 7075=100, 7076/2.1=86...(21) Violated in 0 structures by 0.00 A. Peak 3001 from cnoeabs.peaks (3.65, 4.24, 67.71 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + HB THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HA2 GLY 94 - HB THR 92 far 0 92 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3002 from cnoeabs.peaks (4.24, 4.24, 67.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 92 + HB THR 92 OK 100 100 - 100 Peak 3003 from cnoeabs.peaks (1.15, 4.24, 67.71 ppm; 3.04 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 92 + HB THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 - HB THR 92 far 0 96 0 - 4.9-6.1 HB2 LEU 72 - HB THR 92 far 0 96 0 - 8.4-9.4 HG LEU 64 - HB THR 92 far 0 90 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (7.62, 4.24, 67.71 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 93 + HB THR 92 OK 100 100 100 100 3.3-3.9 3009/2.1=73, 3.2/7075=60...(19) H LEU 97 + HB THR 92 OK 55 57 100 97 2.9-4.3 4.0/9021=37, 4.8/9113=35...(12) HD22 ASN 96 - HB THR 92 far 0 83 0 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 3005 from cnoeabs.peaks (8.67, 1.15, 22.16 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 92 + QG2 THR 92 OK 100 100 100 100 1.9-2.6 7076=100, 7075/2.1=55...(26) H ILE 56 - QG2 THR 18 far 2 34 5 - 3.4-15.6 Violated in 0 structures by 0.00 A. Peak 3006 from cnoeabs.peaks (3.65, 1.15, 22.16 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.99: * HA THR 92 + QG2 THR 92 OK 99 100 100 99 2.3-2.6 3.2=77, 2.9/7076=46...(21) HD3 PRO 12 - QG2 THR 18 far 0 39 0 - 6.1-14.1 HA2 GLY 94 - QG2 THR 92 far 0 92 0 - 7.5-7.7 HA ILE 83 - QG2 THR 92 far 0 93 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (4.24, 1.15, 22.16 ppm; 2.70 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 92 + QG2 THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 99 - QG2 THR 92 far 8 78 10 - 3.4-9.1 HA LYS 93 - QG2 THR 92 far 0 68 0 - 5.2-5.4 HA LEU 95 - QG2 THR 92 far 0 63 0 - 6.4-7.8 HA THR 102 - QG2 THR 92 far 0 60 0 - 6.9-9.5 HB THR 102 - QG2 THR 92 far 0 97 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (1.15, 1.15, 22.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 92 + QG2 THR 92 OK 100 100 - 100 QG2 THR 18 + QG2 THR 18 OK 33 33 - 100 Peak 3009 from cnoeabs.peaks (7.62, 1.15, 22.16 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 93 + QG2 THR 92 OK 100 100 100 100 3.4-3.9 7086=92, 3.2/7076=60...(19) H LEU 97 - QG2 THR 92 far 9 57 15 - 4.2-5.1 HD22 ASN 96 - QG2 THR 92 far 0 83 0 - 6.9-8.9 HD22 ASN 96 - QG2 THR 18 far 0 28 0 - 8.9-22.2 H LEU 66 - QG2 THR 92 far 0 89 0 - 9.0-10.4 H VAL 82 - QG2 THR 92 far 0 97 0 - 9.7-10.6 Violated in 19 structures by 0.24 A. Peak 3010 from cnoeabs.peaks (7.62, 4.22, 58.90 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HA LYS 93 OK 100 100 100 100 2.7-2.9 2.9=100 H LEU 97 - HA LYS 93 poor 11 57 20 - 3.9-5.8 HD22 ASN 96 - HA LYS 93 far 0 83 0 - 4.1-8.2 Violated in 0 structures by 0.00 A. Peak 3011 from cnoeabs.peaks (4.22, 4.22, 58.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 93 + HA LYS 93 OK 100 100 - 100 Peak 3012 from cnoeabs.peaks (1.84, 4.22, 58.90 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 68 - HA LYS 93 far 0 85 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (1.89, 4.22, 58.90 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.7-8.9 QE MET 68 - HA LYS 93 far 0 90 0 - 7.4-8.2 HB ILE 101 - HA LYS 93 far 0 97 0 - 7.8-11.0 HB2 MET 59 - HA LYS 93 far 0 63 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (1.53, 4.22, 58.90 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-3.6 3046=100, 1.8/3057=76...(24) Violated in 3 structures by 0.02 A. Peak 3015 from cnoeabs.peaks (1.41, 4.22, 58.90 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.6-3.6 3057=100, 1.8/3046=76...(23) HG12 ILE 91 - HA LYS 93 far 0 97 0 - 8.3-9.6 Violated in 6 structures by 0.05 A. Peak 3016 from cnoeabs.peaks (1.68, 4.22, 58.90 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 93 + HA LYS 93 OK 100 100 100 100 1.9-4.5 3068=85, 3069/3.0=79...(39) HD3 LYS 93 + HA LYS 93 OK 62 65 95 100 2.1-5.1 3.0/3057=75, 3.0/3046=75...(39) HB2 LEU 95 - HA LYS 93 far 0 96 0 - 5.0-7.1 HB3 LEU 95 - HA LYS 93 far 0 71 0 - 5.0-7.2 HG LEU 97 - HA LYS 93 far 0 99 0 - 5.1-7.5 HG2 ARG 89 - HA LYS 93 far 0 96 0 - 6.4-10.0 HB2 MET 68 - HA LYS 93 far 0 90 0 - 7.9-9.3 Violated in 1 structures by 0.01 A. Peak 3017 from cnoeabs.peaks (1.65, 4.22, 58.90 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-5.1 3052/3046=82...(40) HD2 LYS 93 + HA LYS 93 OK 65 65 100 100 1.9-4.5 3.0/3057=79, 3.0/3046=79...(39) HB2 LEU 95 - HA LYS 93 far 14 92 15 - 5.0-7.1 HG2 ARG 89 - HA LYS 93 far 0 92 0 - 6.4-10.0 HB2 MET 68 - HA LYS 93 far 0 97 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 3018 from cnoeabs.peaks (2.95, 4.22, 58.90 ppm; 6.07 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 93 + HA LYS 93 OK 100 100 100 100 4.2-5.8 5.9=100 HE3 LYS 93 + HA LYS 93 OK 97 97 100 100 4.1-5.8 5.9=100 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (2.94, 4.22, 58.90 ppm; 6.02 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 93 + HA LYS 93 OK 100 100 100 100 4.1-5.8 5.9=100 HE2 LYS 93 + HA LYS 93 OK 97 97 100 100 4.2-5.8 5.9=100 Violated in 0 structures by 0.00 A. Peak 3020 from cnoeabs.peaks (7.81, 4.22, 58.90 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + HA LYS 93 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3021 from cnoeabs.peaks (4.08, 1.84, 32.09 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.93: * HA GLU 90 + HB2 LYS 93 OK 93 100 95 98 3.2-4.9 2915=83, 3033/1.8=76...(4) HA THR 99 - HB2 LYS 93 far 0 68 0 - 6.5-11.1 HA GLU 90 - HB3 LYS 76 far 0 73 0 - 8.0-9.4 Violated in 14 structures by 0.27 A. Peak 3022 from cnoeabs.peaks (7.62, 1.84, 32.09 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.0-3.4 7088=100, 7089/1.8=70...(40) H VAL 82 - HB3 LYS 76 far 0 68 0 - 3.9-5.0 H LEU 97 - HB2 LYS 93 far 0 57 0 - 6.4-8.2 HD22 ASN 96 - HB2 LYS 93 far 0 83 0 - 6.5-10.7 Violated in 19 structures by 0.14 A. Peak 3023 from cnoeabs.peaks (4.22, 1.84, 32.09 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 68 0 - 5.3-6.7 HA LYS 85 - HB3 LYS 76 far 0 72 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3024 from cnoeabs.peaks (1.84, 1.84, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HB2 LYS 93 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 62 62 - 100 Peak 3025 from cnoeabs.peaks (1.89, 1.84, 32.09 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB3 LYS 76 far 0 37 0 - 5.6-8.2 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 6.2-8.5 QE MET 68 - HB2 LYS 93 far 0 90 0 - 6.6-8.9 HG13 ILE 83 - HB3 LYS 76 far 0 48 0 - 7.6-8.8 QE MET 68 - HB3 LYS 76 far 0 60 0 - 9.0-9.9 HB3 ARG 89 - HB3 LYS 76 far 0 69 0 - 9.6-11.8 HB2 LYS 86 - HB3 LYS 76 far 0 45 0 - 9.7-10.8 HB3 LEU 69 - HB3 LYS 76 far 0 63 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (1.53, 1.84, 32.09 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 76 + HB3 LYS 76 OK 73 73 100 100 2.2-2.8 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 73 73 100 100 2.0-3.9 3.5=100 HG3 LYS 85 - HB3 LYS 76 far 4 71 5 - 4.4-6.2 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.0-9.5 HG3 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.4-11.3 QB ALA 135 - HB3 LYS 76 far 0 73 0 - 8.8-9.8 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 3027 from cnoeabs.peaks (1.41, 1.84, 32.09 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.4 2.9=100 HG12 ILE 91 - HB3 LYS 76 far 0 67 0 - 5.4-7.0 HG12 ILE 91 - HB2 LYS 93 far 0 97 0 - 7.5-9.0 HG2 LYS 86 - HB3 LYS 76 far 0 46 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (1.68, 1.84, 32.09 ppm; 3.81 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=100 HD3 LYS 93 + HB2 LYS 93 OK 65 65 100 100 3.5-3.9 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 96 0 - 5.4-9.3 HB2 LYS 85 - HB3 LYS 76 far 0 50 0 - 5.7-7.8 HB2 LEU 95 - HB2 LYS 93 far 0 96 0 - 6.1-8.9 HB3 LEU 95 - HB2 LYS 93 far 0 71 0 - 6.2-8.4 HG LEU 97 - HB2 LYS 93 far 0 99 0 - 7.3-10.1 HB2 MET 68 - HB2 LYS 93 far 0 90 0 - 7.8-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 66 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 66 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 62 0 - 9.4-11.8 HD2 LYS 86 - HB3 LYS 76 far 0 48 0 - 10.0-10.9 HB VAL 71 - HB2 LYS 93 far 0 96 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3029 from cnoeabs.peaks (1.65, 1.84, 32.09 ppm; 3.55 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.5-3.9 3.4=100 HD2 LYS 93 + HB2 LYS 93 OK 65 65 100 100 2.5-3.7 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 92 0 - 5.4-9.3 HB2 LEU 95 - HB2 LYS 93 far 0 92 0 - 6.1-8.9 HB2 MET 68 - HB2 LYS 93 far 0 97 0 - 7.8-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 62 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 62 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 66 0 - 9.4-11.8 HB VAL 71 - HB2 LYS 93 far 0 92 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (2.95, 1.84, 32.09 ppm; 5.80 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.7-5.5 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 3.7-5.1 5.1=100 HE2 LYS 85 + HB3 LYS 76 OK 53 73 90 80 3.8-8.3 11509/2.9=36, ~11509=14...(15) HE3 LYS 85 + HB3 LYS 76 OK 48 72 85 78 3.9-8.7 ~11509=28, 11509/2.9=19...(15) HA VAL 71 - HB3 LYS 76 far 0 50 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (2.94, 1.84, 32.09 ppm; 5.75 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.7-5.1 5.1=100 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 100 3.7-5.5 5.1=100 HE2 LYS 85 + HB3 LYS 76 OK 49 69 90 78 3.8-8.3 11509/2.9=33, ~11509=14...(15) HE3 LYS 85 + HB3 LYS 76 OK 48 73 85 77 3.9-8.7 ~11509=27, 11509/2.9=17...(15) Violated in 0 structures by 0.00 A. Peak 3032 from cnoeabs.peaks (7.81, 1.84, 32.09 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HB2 LYS 93 OK 100 100 100 100 2.2-4.3 7100=100, 3044/1.8=72...(29) H GLY 94 - HB3 LYS 76 far 0 73 0 - 9.7-11.3 Violated in 1 structures by 0.04 A. Peak 3033 from cnoeabs.peaks (4.08, 1.89, 32.09 ppm; 3.13 A): 1 out of 9 assignments used, quality = 0.96: * HA GLU 90 + HB3 LYS 93 OK 96 100 100 96 2.4-3.3 2916=74, 3021/1.8=63...(4) HA LYS 34 - HB2 LYS 36 far 0 64 0 - 5.1-7.1 HA THR 99 - HB3 LYS 93 far 0 68 0 - 5.8-10.1 HD3 PRO 33 - HB2 LYS 36 far 0 51 0 - 6.0-9.9 HD2 PRO 33 - HB2 LYS 36 far 0 39 0 - 6.4-10.1 HA PRO 52 - HB3 LYS 48 far 0 48 0 - 7.0-7.9 HA LYS 24 - HB2 LYS 36 far 0 51 0 - 7.2-10.1 HA LEU 26 - HB2 LYS 36 far 0 63 0 - 8.4-10.1 HD3 PRO 118 - HB3 LYS 48 far 0 61 0 - 9.6-13.4 Violated in 3 structures by 0.01 A. Peak 3034 from cnoeabs.peaks (7.62, 1.89, 32.09 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.1-2.2 7089=100, 7088/1.8=69...(40) H LEU 97 - HB3 LYS 93 far 0 57 0 - 6.1-8.0 HD22 ASN 96 - HB3 LYS 93 far 0 83 0 - 6.8-10.7 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (4.22, 1.89, 32.09 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.7-2.9 3.0=100 HA PHE 45 + HB3 LYS 48 OK 51 68 85 89 3.2-4.4 1020=49, 10469/2.9=29...(10) HB THR 92 - HB3 LYS 93 far 0 68 0 - 4.9-5.7 HA PHE 43 - HB3 LYS 48 far 0 50 0 - 7.7-9.0 HA PHE 67 - HB2 LYS 36 far 0 40 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 48 + HB3 LYS 48 OK 39 39 100 100 1.8-1.8 1.8=100 HD3 LYS 36 + HB2 LYS 36 OK 20 45 50 90 2.1-4.1 1.8/707=35, 3.6=33...(19) HB3 GLU 28 - HB2 LYS 36 far 0 55 0 - 7.4-13.1 HB3 MET 68 - HB3 LYS 93 far 0 85 0 - 9.8-11.3 HB2 MET 11 - HB3 LYS 48 far 0 37 0 - 9.9-40.1 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.89, 1.89, 32.09 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 93 + HB3 LYS 93 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 56 56 - 100 HB2 LYS 36 + HB2 LYS 36 OK 50 50 - 100 Peak 3038 from cnoeabs.peaks (1.53, 1.89, 32.09 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.3-2.8 2.9=100 HG2 LYS 34 - HB2 LYS 36 far 0 33 0 - 7.0-10.1 HG3 LYS 76 - HB3 LYS 93 far 0 100 0 - 8.3-10.0 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 8.9-10.2 HB2 LEU 29 - HB2 LYS 36 far 0 64 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (1.41, 1.89, 32.09 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 64 64 100 100 2.2-2.6 3.0=100 HG2 ARG 49 - HB3 LYS 48 far 4 36 10 - 4.3-7.2 HB2 ARG 35 - HB2 LYS 36 far 3 60 5 - 4.3-7.3 HG12 ILE 91 - HB3 LYS 93 far 0 97 0 - 6.5-8.3 HG2 LYS 24 - HB2 LYS 36 far 0 64 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (1.68, 1.89, 32.09 ppm; 4.08 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.0-3.6 3.4=100 HD3 LYS 48 + HB3 LYS 48 OK 67 67 100 100 2.3-3.6 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.6-3.8 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 61 61 100 100 2.0-4.2 3.6=100 HG2 ARG 89 - HB3 LYS 93 lone 0 96 55 1 4.1-7.9 HB2 LEU 95 - HB3 LYS 93 far 0 96 0 - 6.2-9.0 HB3 LEU 95 - HB3 LYS 93 far 0 71 0 - 6.3-8.8 HG LEU 97 - HB3 LYS 93 far 0 99 0 - 6.5-9.4 HG LEU 26 - HB2 LYS 36 far 0 59 0 - 8.3-11.4 HB2 MET 68 - HB3 LYS 93 far 0 90 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 3041 from cnoeabs.peaks (1.65, 1.89, 32.09 ppm; 3.73 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-3.8 3.4=100 HD2 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.0-3.6 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 57 57 100 100 2.0-4.2 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 46 46 100 100 2.3-3.6 3.6=100 HG2 ARG 89 - HB3 LYS 93 lone 0 92 30 0 4.1-7.9 HB2 LEU 95 - HB3 LYS 93 far 0 92 0 - 6.2-9.0 HG3 LYS 34 - HB2 LYS 36 far 0 44 0 - 6.4-10.2 HB3 LEU 26 - HB2 LYS 36 far 0 54 0 - 6.6-10.3 HD2 LYS 24 - HB2 LYS 36 far 0 44 0 - 7.8-12.7 HB2 MET 68 - HB3 LYS 93 far 0 97 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 3042 from cnoeabs.peaks (2.95, 1.89, 32.09 ppm; 6.06 A): 5 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.0-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 3.9-5.5 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.6-4.7 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 34 48 70 100 5.1-7.8 11208/3.0=70, ~10971=69...(21) HB2 ASP 30 - HB2 LYS 36 far 0 33 0 - 8.2-12.5 HB3 PHE 67 - HB2 LYS 36 far 0 65 0 - 8.5-10.5 HB2 HIS 14 - HB2 LYS 36 far 0 39 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (2.94, 1.89, 32.09 ppm; 6.00 A): 5 out of 8 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 3.9-5.5 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.0-4.9 5.1=100 HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 2.6-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 22 32 70 100 5.1-7.8 ~10971=67, 3.0/10970=61...(21) HD2 ARG 35 - HB2 LYS 36 poor 12 33 35 - 2.7-9.0 HB3 PHE 67 - HB2 LYS 36 far 0 58 0 - 8.5-10.5 HB2 HIS 14 - HB2 LYS 36 far 0 54 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (7.81, 1.89, 32.09 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 94 + HB3 LYS 93 OK 100 100 100 100 2.9-3.5 7101=92, 7100/1.8=73...(30) H SER 44 - HB3 LYS 48 far 0 67 0 - 6.4-7.8 H TYR 27 - HB2 LYS 36 far 0 62 0 - 6.6-8.8 H LEU 26 - HB2 LYS 36 far 0 54 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3045 from cnoeabs.peaks (7.62, 1.53, 24.58 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 93 + HG2 LYS 93 OK 100 100 100 100 3.7-4.2 7090=100, 3056/1.8=67...(36) HD22 ASN 96 - HG2 LYS 93 far 0 83 0 - 4.7-9.9 H VAL 82 - HG3 LYS 76 far 0 91 0 - 5.3-7.2 H LEU 97 - HG2 LYS 93 far 0 57 0 - 5.7-7.8 H LYS 93 - HG3 LYS 76 far 0 95 0 - 7.9-9.7 Violated in 20 structures by 0.49 A. Peak 3046 from cnoeabs.peaks (4.22, 1.53, 24.58 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.1-3.6 3014=100, 3057/1.8=72...(24) HB THR 92 - HG2 LYS 93 far 0 68 0 - 5.6-7.1 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.3-9.9 Violated in 3 structures by 0.04 A. Peak 3047 from cnoeabs.peaks (1.84, 1.53, 24.58 ppm; 3.34 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 84 84 100 100 2.2-2.8 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 77 0 - 5.4-8.6 HG LEU 69 - HG3 LYS 76 far 0 81 0 - 8.2-10.8 HB2 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.4-11.3 HB3 LEU 126 - HG3 LYS 76 far 0 95 0 - 9.0-11.9 HB3 MET 68 - HG2 LYS 93 far 0 85 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3048 from cnoeabs.peaks (1.89, 1.53, 24.58 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.8 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 53 0 - 5.4-8.6 HB3 ARG 89 - HG2 LYS 93 far 0 98 0 - 5.6-9.0 QE MET 68 - HG2 LYS 93 far 0 90 0 - 7.0-9.8 HB3 ARG 89 - HG3 LYS 76 far 0 92 0 - 7.5-10.1 QE MET 68 - HG3 LYS 76 far 0 82 0 - 8.0-9.1 HG13 ILE 83 - HG3 LYS 76 far 0 68 0 - 8.3-10.6 HB3 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.3-10.0 HB ILE 101 - HG2 LYS 93 far 0 97 0 - 8.6-13.4 HB2 LYS 86 - HG3 LYS 76 far 0 63 0 - 9.0-10.3 HB3 LEU 69 - HG3 LYS 76 far 0 86 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3049 from cnoeabs.peaks (1.53, 1.53, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG2 LYS 93 OK 100 100 - 100 HG3 LYS 76 + HG3 LYS 76 OK 95 95 - 100 Peak 3050 from cnoeabs.peaks (1.41, 1.53, 24.58 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 91 - HG3 LYS 76 far 0 90 0 - 3.8-6.5 HG12 ILE 91 - HG2 LYS 93 far 0 97 0 - 7.9-10.7 HG2 LYS 86 - HG3 LYS 76 far 0 66 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3051 from cnoeabs.peaks (1.68, 1.53, 24.58 ppm; 2.78 A): 2 out of 15 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.9-3.0 3071=86, 1.8/3082=62...(38) HD3 LYS 93 + HG2 LYS 93 OK 65 65 100 100 2.2-2.5 3.0=82, 1.8/3071=61...(37) HG2 ARG 89 - HG2 LYS 93 far 0 96 0 - 4.7-10.1 HB2 LYS 85 - HG3 LYS 76 far 0 70 0 - 6.1-8.5 HG2 ARG 89 - HG3 LYS 76 far 0 88 0 - 6.9-9.9 HG LEU 97 - HG2 LYS 93 far 0 99 0 - 6.9-10.3 HB2 LEU 95 - HG2 LYS 93 far 0 96 0 - 7.1-10.1 HB3 LEU 95 - HG2 LYS 93 far 0 71 0 - 7.1-10.3 HB2 MET 68 - HG2 LYS 93 far 0 90 0 - 7.9-11.5 HB VAL 71 - HG3 LYS 76 far 0 88 0 - 8.4-10.0 HD2 LYS 93 - HG3 LYS 76 far 0 95 0 - 9.1-12.5 HD3 LYS 93 - HG3 LYS 76 far 0 58 0 - 9.4-13.4 HB2 LEU 95 - HG3 LYS 76 far 0 88 0 - 9.4-13.5 HB2 MET 68 - HG3 LYS 76 far 0 82 0 - 9.6-11.2 HD2 LYS 86 - HG3 LYS 76 far 0 68 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (1.65, 1.53, 24.58 ppm; 2.85 A): 2 out of 11 assignments used, quality = 1.00: * HD3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-2.5 3082=97, 3063/1.8=65...(38) HD2 LYS 93 + HG2 LYS 93 OK 65 65 100 100 2.9-3.0 3.0=88, 1.8/3082=65...(38) HG2 ARG 89 - HG2 LYS 93 far 0 92 0 - 4.7-10.1 HG2 ARG 89 - HG3 LYS 76 far 0 84 0 - 6.9-9.9 HB2 LEU 95 - HG2 LYS 93 far 0 92 0 - 7.1-10.1 HB2 MET 68 - HG2 LYS 93 far 0 97 0 - 7.9-11.5 HB VAL 71 - HG3 LYS 76 far 0 84 0 - 8.4-10.0 HD2 LYS 93 - HG3 LYS 76 far 0 58 0 - 9.1-12.5 HD3 LYS 93 - HG3 LYS 76 far 0 95 0 - 9.4-13.4 HB2 LEU 95 - HG3 LYS 76 far 0 84 0 - 9.4-13.5 HB2 MET 68 - HG3 LYS 76 far 0 90 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (2.95, 1.53, 24.58 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-4.0 3.8=92, 3.0/3052=73...(41) HE3 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.7-4.0 3.8=92, 3.0/3052=73...(41) HE2 LYS 85 - HG3 LYS 76 far 5 95 5 - 4.4-9.8 HE3 LYS 85 - HG3 LYS 76 far 0 94 0 - 5.4-10.0 HA VAL 71 - HG3 LYS 76 far 0 70 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (2.94, 1.53, 24.58 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.7-4.0 3.8=92, 3.0/3052=73...(41) HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.3-4.0 3.8=92, 3.0/3052=73...(41) HE2 LYS 85 - HG3 LYS 76 far 5 92 5 - 4.4-9.8 HE3 LYS 85 - HG3 LYS 76 far 0 95 0 - 5.4-10.0 Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (7.81, 1.53, 24.58 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HG2 LYS 93 OK 100 100 100 100 2.9-5.1 7102=90, 7100/2.9=83...(26) H GLY 94 - HG3 LYS 76 far 0 95 0 - 7.4-9.0 Violated in 19 structures by 0.36 A. Peak 3056 from cnoeabs.peaks (7.62, 1.41, 24.58 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.30: * H LYS 93 + HG3 LYS 93 OK 30 100 30 100 4.3-4.7 7091=97, 7090/1.8=79...(35) HD22 ASN 96 - HG3 LYS 93 far 0 83 0 - 5.2-10.9 H LEU 97 - HG3 LYS 93 far 0 57 0 - 6.5-8.8 Violated in 20 structures by 0.93 A. Peak 3057 from cnoeabs.peaks (4.22, 1.41, 24.58 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.6-3.6 3015=95, 3046/1.8=72...(23) HB THR 92 - HG3 LYS 93 far 0 68 0 - 6.7-7.8 Violated in 7 structures by 0.09 A. Peak 3058 from cnoeabs.peaks (1.84, 1.41, 24.58 ppm; 3.13 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-2.4 2.9=100 HB3 GLU 28 + HG2 LYS 24 OK 27 81 40 85 3.2-8.7 3.0/8054=29, ~11372=19...(12) HD3 LYS 36 - HG2 LYS 24 far 0 68 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.89, 1.41, 24.58 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 LYS 24 + HG2 LYS 24 OK 87 87 100 100 2.4-3.0 3.0=100 HB3 ARG 89 - HG3 LYS 93 far 0 98 0 - 6.3-9.7 QE MET 68 - HG3 LYS 93 far 0 90 0 - 7.8-9.4 HB2 LYS 36 - HG2 LYS 24 far 0 74 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (1.53, 1.41, 24.58 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG2 LYS 24 far 0 90 0 - 7.2-12.7 Violated in 0 structures by 0.00 A. Peak 3061 from cnoeabs.peaks (1.41, 1.41, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + HG3 LYS 93 OK 100 100 - 100 HG2 LYS 24 + HG2 LYS 24 OK 90 90 - 100 Peak 3062 from cnoeabs.peaks (1.68, 1.41, 24.58 ppm; 3.05 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HD3 LYS 93 + HG3 LYS 93 OK 65 65 100 100 2.9-3.0 3.0=100 HG2 ARG 89 - HG3 LYS 93 far 0 96 0 - 5.5-10.4 HB3 LEU 95 - HG3 LYS 93 far 0 71 0 - 7.7-10.0 HB2 LEU 95 - HG3 LYS 93 far 0 96 0 - 7.7-9.9 HG LEU 26 - HG2 LYS 24 far 0 85 0 - 7.8-11.0 HG LEU 97 - HG3 LYS 93 far 0 99 0 - 8.3-10.5 HB2 MET 68 - HG3 LYS 93 far 0 90 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3063 from cnoeabs.peaks (1.65, 1.41, 24.58 ppm; 2.73 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.9-3.0 3.0=78, 3052/1.8=64...(43) HD2 LYS 93 + HG3 LYS 93 OK 65 65 100 100 2.4-2.7 3.0=78, 3051/1.8=38...(44) HD2 LYS 24 + HG2 LYS 24 OK 64 65 100 98 2.7-2.9 3.0=79, 11365/1.8=45...(12) HG2 ARG 89 - HG3 LYS 93 far 0 92 0 - 5.5-10.4 HB3 LEU 26 - HG2 LYS 24 far 0 79 0 - 7.1-10.0 HB2 LEU 95 - HG3 LYS 93 far 0 92 0 - 7.7-9.9 HB2 MET 68 - HG3 LYS 93 far 0 97 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (2.95, 1.41, 24.58 ppm; 3.46 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.7 3.8=76, 3.0/3063=64...(46) HE3 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.6 3.8=76, 3.0/3063=64...(46) HB3 TYR 27 + HG2 LYS 24 OK 36 72 70 72 2.1-6.2 8049/8054=26...(11) HB2 HIS 14 - HG2 LYS 24 far 0 59 0 - 9.4-22.8 Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (2.94, 1.41, 24.58 ppm; 3.47 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=77, 3.0/3063=65...(46) HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.1-3.7 3.8=77, 3.0/3063=65...(46) HB3 TYR 27 + HG2 LYS 24 OK 24 49 70 70 2.1-6.2 1.8/10901=27...(11) HD2 ARG 35 - HG2 LYS 24 far 0 51 0 - 7.1-12.1 HB2 HIS 14 - HG2 LYS 24 far 0 79 0 - 9.4-22.8 Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (7.81, 1.41, 24.58 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 94 + HG3 LYS 93 OK 100 100 100 100 4.2-4.8 7103=83, 7100/2.9=73...(24) H TYR 27 + HG2 LYS 24 OK 46 88 70 75 3.4-6.6 3.9/10901=32...(9) H LEU 26 - HG2 LYS 24 far 0 79 0 - 5.4-7.8 H TRP 17 - HG2 LYS 24 far 0 56 0 - 7.9-18.9 Violated in 5 structures by 0.09 A. Peak 3067 from cnoeabs.peaks (7.62, 1.68, 28.90 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HD2 LYS 93 OK 100 100 100 100 3.6-4.7 7088/3069=81...(48) HD22 ASN 96 - HD2 LYS 93 poor 17 83 20 - 4.3-12.3 H LEU 97 - HD2 LYS 93 far 0 57 0 - 5.1-9.8 Violated in 12 structures by 0.17 A. Peak 3068 from cnoeabs.peaks (4.22, 1.68, 28.90 ppm; 3.74 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 93 + HD2 LYS 93 OK 100 100 100 100 1.9-4.5 3068=85, 3017/1.8=72...(39) HA PHE 45 + HD2 LYS 48 OK 78 87 95 95 2.2-5.0 1020/3.6=49, 10830=42...(11) HA PHE 45 + HD3 LYS 48 OK 51 99 55 95 2.0-5.4 1020/3.6=49...(10) HB THR 92 - HD2 LYS 93 far 0 68 0 - 4.8-7.5 HA PHE 43 - HD2 LYS 48 far 0 66 0 - 7.7-11.1 HA PHE 43 - HD3 LYS 48 far 0 80 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 3069 from cnoeabs.peaks (1.84, 1.68, 28.90 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 65 65 100 100 2.1-4.1 3.6=95, 2.9/1179=34...(60) HB2 LYS 48 + HD2 LYS 48 OK 53 53 100 100 2.4-3.5 3.6=95, 2.9/1178=34...(61) HB3 MET 68 - HD2 LYS 93 far 0 85 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3070 from cnoeabs.peaks (1.89, 1.68, 28.90 ppm; 3.90 A): 5 out of 9 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.0-3.6 3.4=100 HB3 LYS 48 + HD3 LYS 48 OK 87 87 100 100 2.3-3.6 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 75 75 100 100 2.1-4.1 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 73 73 100 100 2.0-4.2 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 62 62 100 100 2.4-3.5 3.6=100 HB3 ARG 89 - HD2 LYS 93 far 5 98 5 - 4.3-10.2 QE MET 68 - HD2 LYS 93 far 0 90 0 - 7.3-10.2 HB ILE 101 - HD2 LYS 93 far 0 97 0 - 9.6-13.2 HB2 MET 59 - HD2 LYS 93 far 0 63 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (1.53, 1.68, 28.90 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 122 - HD2 LYS 48 far 0 70 0 - 8.3-13.8 HB2 GLU 122 - HD3 LYS 48 far 0 84 0 - 8.4-13.7 HG3 LYS 76 - HD2 LYS 93 far 0 100 0 - 9.1-12.5 HD2 LYS 76 - HD2 LYS 93 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (1.41, 1.68, 28.90 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 ARG 49 - HD3 LYS 48 far 3 60 5 - 3.7-7.4 HG2 ARG 49 - HD2 LYS 48 far 0 48 0 - 4.7-7.8 HG12 ILE 91 - HD2 LYS 93 far 0 97 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (1.68, 1.68, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 93 + HD2 LYS 93 OK 100 100 - 100 HD3 LYS 48 + HD3 LYS 48 OK 98 98 - 100 HD2 LYS 48 + HD2 LYS 48 OK 79 79 - 100 Peak 3074 from cnoeabs.peaks (1.65, 1.68, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 0.98: HD3 LYS 48 + HD3 LYS 48 OK 75 75 - 100 HD2 LYS 48 + HD2 LYS 48 OK 75 75 - 100 HD2 LYS 93 + HD2 LYS 93 OK 65 65 - 100 Reference assignment not found: HD3 LYS 93 - HD2 LYS 93 Peak 3075 from cnoeabs.peaks (2.95, 1.68, 28.90 ppm; 3.54 A): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.7-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 87 87 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 86 86 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (2.94, 1.68, 28.90 ppm; 3.53 A): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.7-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 94 94 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 84 84 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 80 80 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (7.62, 1.65, 28.90 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.7-4.7 7090/3052=81...(48) HD22 ASN 96 - HD3 LYS 93 lone 2 83 25 9 3.7-11.7 4.4/9082=9 H LEU 97 - HD3 LYS 93 far 0 57 0 - 5.4-9.4 H VAL 82 - HG13 ILE 136 far 0 90 0 - 9.9-10.7 Violated in 18 structures by 0.21 A. Peak 3079 from cnoeabs.peaks (4.22, 1.65, 28.90 ppm; 3.70 A): 2 out of 5 assignments used, quality = 0.98: * HA LYS 93 + HD3 LYS 93 OK 95 100 95 100 2.1-5.1 3017=93, 3046/3052=68...(40) HA PHE 45 + HD2 LYS 48 OK 70 77 95 95 2.2-5.0 1020/3.6=48, 11215=40...(11) HB THR 92 - HD3 LYS 93 far 3 68 5 - 4.5-7.8 HA ALA 134 - HG13 ILE 136 far 0 92 0 - 7.5-8.0 HA PHE 43 - HD2 LYS 48 far 0 57 0 - 7.7-11.1 Violated in 1 structures by 0.00 A. Peak 3080 from cnoeabs.peaks (1.84, 1.65, 28.90 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.5-3.9 3.4=99, 2.9/3052=67...(72) HB2 LYS 48 + HD2 LYS 48 OK 45 45 100 100 2.4-3.5 3.6=87, 2.9/1178=30...(61) HB VAL 80 - HG13 ILE 136 far 0 62 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3081 from cnoeabs.peaks (1.89, 1.65, 28.90 ppm; 3.56 A): 4 out of 10 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.6-3.8 3.4=100 HB ILE 136 + HG13 ILE 136 OK 72 72 100 100 2.7-3.0 2.9=100 HB3 LYS 48 + HD2 LYS 48 OK 64 64 100 100 2.0-4.2 3.6=97, 2.9/1178=32...(64) HB2 LYS 48 + HD2 LYS 48 OK 53 53 100 100 2.4-3.5 3.6=97, 2.9/1178=32...(61) HB3 ARG 89 - HD3 LYS 93 far 0 98 0 - 4.5-9.8 HG13 ILE 83 - HG13 ILE 136 far 0 67 0 - 5.4-6.7 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 7.8-8.7 HB ILE 101 - HD3 LYS 93 far 0 97 0 - 8.5-14.0 QE MET 68 - HD3 LYS 93 far 0 90 0 - 8.5-10.9 HB3 GLN 111 - HG13 ILE 136 far 0 92 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3082 from cnoeabs.peaks (1.53, 1.65, 28.90 ppm; 2.88 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-2.5 3052=100, 1.8/3063=67...(42) QB ALA 135 - HG13 ILE 136 far 0 94 0 - 4.5-4.9 HB3 LEU 79 - HG13 ILE 136 far 0 67 0 - 7.1-8.9 HB2 GLU 122 - HD2 LYS 48 far 0 61 0 - 8.3-13.8 HD2 LYS 76 - HD3 LYS 93 far 0 100 0 - 9.1-13.5 HG3 LYS 76 - HD3 LYS 93 far 0 100 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3083 from cnoeabs.peaks (1.41, 1.65, 28.90 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 ARG 49 - HD2 LYS 48 far 0 41 0 - 4.7-7.8 HG12 ILE 91 - HD3 LYS 93 far 0 97 0 - 7.5-11.5 HD2 LYS 114 - HG13 ILE 136 far 0 92 0 - 7.9-12.3 HB3 LYS 114 - HG13 ILE 136 far 0 62 0 - 9.5-11.9 HG2 LYS 86 - HG13 ILE 136 far 0 65 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 3084 from cnoeabs.peaks (1.68, 1.65, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 0.96: HD2 LYS 48 + HD2 LYS 48 OK 70 70 - 100 HD3 LYS 93 + HD3 LYS 93 OK 65 65 - 100 HG13 ILE 136 + HG13 ILE 136 OK 65 65 - 100 Reference assignment not found: HD2 LYS 93 - HD3 LYS 93 Peak 3085 from cnoeabs.peaks (1.65, 1.65, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 94 94 - 100 HD2 LYS 48 + HD2 LYS 48 OK 65 65 - 100 Peak 3086 from cnoeabs.peaks (2.95, 1.65, 28.90 ppm; 3.16 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 3087 from cnoeabs.peaks (2.94, 1.65, 28.90 ppm; 3.15 A): 4 out of 5 assignments used, quality = 1.00: * HE3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 74 74 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 71 71 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 3090 from cnoeabs.peaks (4.22, 2.95, 41.80 ppm; 5.80 A): 6 out of 15 assignments used, quality = 1.00: * HA LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.2-5.8 3017/3.0=97, 3016/3.0=96...(33) HA LYS 85 + HE2 LYS 85 OK 99 99 100 99 4.5-6.0 5.8=99 HA LYS 85 + HE3 LYS 85 OK 96 97 100 99 3.6-6.4 5.8=99 HA PHE 45 + HE3 LYS 48 OK 95 100 95 100 2.2-6.7 10469/3.6=78...(8) HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.1-5.8 3017/3.0=97, 3016/3.0=96...(33) HA PHE 45 + HE2 LYS 48 OK 75 100 75 100 2.0-7.0 10469/3.6=78...(8) HB THR 92 - HE2 LYS 93 far 3 68 5 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 57 0 - 7.0-9.3 HA ILE 101 - HE3 LYS 61 far 0 76 0 - 7.0-12.7 HA ILE 101 - HE2 LYS 61 far 0 76 0 - 7.4-12.5 HA PHE 43 - HE2 LYS 48 far 0 83 0 - 8.1-12.4 HB THR 102 - HE3 LYS 61 far 0 65 0 - 8.2-15.9 HA PHE 43 - HE3 LYS 48 far 0 82 0 - 8.3-12.0 HB THR 102 - HE2 LYS 61 far 0 65 0 - 9.2-15.9 HA THR 102 - HE3 LYS 61 far 0 77 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 3091 from cnoeabs.peaks (1.84, 2.95, 41.80 ppm; 4.87 A): 8 out of 14 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 3.7-5.5 3069/3.0=94, 5.1=85...(60) HB2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.7-5.1 3069/3.0=94, 5.1=85...(60) HB3 LYS 85 + HE2 LYS 85 OK 85 85 100 100 2.4-4.6 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 81 81 100 100 2.4-4.6 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 99 2.3-4.5 4.9=99 HB2 LYS 48 + HE3 LYS 48 OK 67 67 100 99 2.7-4.8 4.9=99 HB3 LYS 76 + HE2 LYS 85 OK 55 92 80 76 3.8-8.3 2.9/11509=28...(17) HB3 LYS 76 + HE3 LYS 85 OK 42 88 65 73 3.9-8.7 ~11509=20, 2.9/11509=14...(15) HB2 MET 11 - HE2 LYS 61 poor 13 43 30 - 3.2-26.9 HB2 MET 11 - HE3 LYS 61 poor 11 43 25 - 4.1-28.5 HB VAL 80 - HE2 LYS 85 far 0 71 0 - 6.6-10.9 HB VAL 80 - HE3 LYS 85 far 0 67 0 - 7.4-11.1 HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 3092 from cnoeabs.peaks (1.89, 2.95, 41.80 ppm; 5.33 A): 8 out of 23 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-4.9 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.9-5.5 5.1=100 HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 2.6-4.6 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.6-4.7 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.3-4.5 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.7-4.8 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 60 60 100 100 2.4-4.6 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 56 56 100 100 2.4-4.6 4.8=100 HB3 ARG 89 - HE2 LYS 93 far 0 98 0 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 0 88 0 - 6.5-11.7 HB2 LYS 86 - HE3 LYS 85 far 0 67 0 - 7.1-10.8 HB2 LYS 86 - HE2 LYS 85 far 0 71 0 - 8.3-10.6 QE MET 68 - HE3 LYS 93 far 0 78 0 - 8.3-11.8 QE MET 68 - HE2 LYS 93 far 0 90 0 - 8.6-11.7 HG13 ILE 83 - HE3 LYS 85 far 0 72 0 - 8.7-10.9 HG13 ILE 83 - HE2 LYS 85 far 0 76 0 - 8.8-11.4 HB2 MET 59 - HE2 LYS 61 far 0 41 0 - 9.2-12.2 HB ILE 101 - HE3 LYS 61 far 0 72 0 - 9.3-14.8 HB ILE 101 - HE2 LYS 61 far 0 72 0 - 9.5-14.3 HB2 MET 59 - HE3 LYS 61 far 0 41 0 - 9.7-12.4 HB ILE 101 - HE2 LYS 93 far 0 97 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 98 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 95 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3093 from cnoeabs.peaks (1.53, 2.95, 41.80 ppm; 4.72 A): 4 out of 13 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.3-4.0 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-4.1 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 96 96 100 100 2.0-3.7 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.7-4.0 3.8=100 HG3 LYS 76 - HE2 LYS 85 poor 20 100 20 - 4.4-9.8 HD2 LYS 76 - HE2 LYS 85 poor 14 100 25 57 4.8-9.9 2296/11509=24...(6) HD2 LYS 76 - HE3 LYS 85 far 10 98 10 - 4.8-10.1 HG3 LYS 76 - HE3 LYS 85 far 5 98 5 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 7.6-9.6 HB2 GLU 122 - HE3 LYS 48 far 0 86 0 - 8.4-16.3 HB2 GLU 122 - HE2 LYS 48 far 0 87 0 - 8.9-16.0 HB3 LEU 79 - HE3 LYS 85 far 0 72 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3094 from cnoeabs.peaks (1.41, 2.95, 41.80 ppm; 3.77 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.1-3.7 3.8=98, 3063/3.0=73...(47) HG3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.0-3.6 3.8=98, 3063/3.0=73...(47) HG2 ARG 49 - HE3 LYS 48 far 9 62 15 - 3.9-9.8 HG2 ARG 49 - HE2 LYS 48 far 3 63 5 - 4.1-9.5 HG2 LYS 86 - HE3 LYS 85 far 0 69 0 - 6.7-10.4 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 7.4-10.7 HG12 ILE 91 - HE2 LYS 85 far 0 96 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 93 0 - 8.4-12.3 HG12 ILE 91 - HE2 LYS 93 far 0 97 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 3095 from cnoeabs.peaks (1.68, 2.95, 41.80 ppm; 3.29 A): 10 out of 23 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 95 95 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.3-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 66 78 85 99 2.3-5.1 4.8=32, 3.0/2663=21...(53) HD3 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.3-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 62 74 85 99 2.0-4.9 4.8=32, 3.0/2663=21...(53) HD3 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 5 96 5 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 84 0 - 5.6-9.5 HD2 LYS 86 - HE3 LYS 85 far 0 72 0 - 6.9-10.1 HB ILE 58 - HE2 LYS 61 far 0 51 0 - 7.0-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 76 0 - 8.0-10.0 HB ILE 58 - HE3 LYS 61 far 0 51 0 - 8.0-10.7 HB2 LEU 95 - HE3 LYS 93 far 0 84 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 96 0 - 8.9-12.7 HB3 LEU 95 - HE3 LYS 93 far 0 60 0 - 9.0-11.8 HG LEU 97 - HE2 LYS 93 far 0 99 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 92 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 90 0 - 9.4-12.3 HB3 LEU 95 - HE2 LYS 93 far 0 71 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3096 from cnoeabs.peaks (1.65, 2.95, 41.80 ppm; 3.07 A): 8 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 92 92 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 91 91 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.7-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 0 92 0 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 80 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 80 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 92 0 - 8.9-12.7 HG2 ARG 89 - HE3 LYS 85 far 0 88 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 3097 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 HE2 LYS 61 + HE2 LYS 61 OK 65 65 - 100 HE3 LYS 61 + HE3 LYS 61 OK 65 65 - 100 Peak 3098 from cnoeabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 98 98 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 96 96 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 HE2 LYS 61 + HE2 LYS 61 OK 76 76 - 100 HE3 LYS 61 + HE3 LYS 61 OK 76 76 - 100 Reference assignment not found: HE3 LYS 93 - HE2 LYS 93 Peak 3101 from cnoeabs.peaks (4.22, 2.94, 41.80 ppm; 5.05 A): 6 out of 15 assignments used, quality = 1.00: * HA LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.1-5.8 3017/3.0=88, 3016/3.0=85...(33) HA LYS 85 + HE3 LYS 85 OK 93 98 95 100 3.6-6.4 2573/3.5=89, 2574/3.5=85...(43) HA LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.2-5.8 3017/3.0=88, 3016/3.0=85...(33) HA PHE 45 + HE3 LYS 48 OK 77 97 80 99 2.2-6.7 10469/3.6=63...(8) HA LYS 85 + HE2 LYS 85 OK 74 92 80 100 4.5-6.0 2573/3.5=89, 2574/3.5=85...(43) HA PHE 45 + HE2 LYS 48 OK 53 90 60 99 2.0-7.0 10469/3.6=63...(8) HB THR 92 - HE2 LYS 93 far 0 57 0 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 68 0 - 7.0-9.3 HA ILE 101 - HE3 LYS 61 far 0 98 0 - 7.0-12.7 HA ILE 101 - HE2 LYS 61 far 0 98 0 - 7.4-12.5 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.1-12.4 HB THR 102 - HE3 LYS 61 far 0 89 0 - 8.2-15.9 HA PHE 43 - HE3 LYS 48 far 0 77 0 - 8.3-12.0 HB THR 102 - HE2 LYS 61 far 0 89 0 - 9.2-15.9 HA THR 102 - HE3 LYS 61 far 0 99 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 3102 from cnoeabs.peaks (1.84, 2.94, 41.80 ppm; 4.50 A): 8 out of 14 assignments used, quality = 1.00: * HB2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.7-5.1 3069/3.0=88, 5.1=67...(60) HB2 LYS 93 + HE2 LYS 93 OK 87 92 95 100 3.7-5.5 3069/3.0=88, 5.1=67...(60) HB3 LYS 85 + HE3 LYS 85 OK 83 83 100 100 2.4-4.6 4.8=81, 3.0/2663=35...(54) HB3 LYS 85 + HE2 LYS 85 OK 75 75 100 100 2.4-4.6 4.8=81, 3.0/2663=35...(54) HB2 LYS 48 + HE3 LYS 48 OK 63 63 100 100 2.7-4.8 4.9=78, 2.9/1191=40...(48) HB2 LYS 48 + HE2 LYS 48 OK 55 55 100 100 2.3-4.5 4.9=78, 2.9/1232=44...(47) HB3 LYS 76 + HE2 LYS 85 OK 35 82 65 66 3.8-8.3 2.9/11509=19...(16) HB3 LYS 76 + HE3 LYS 85 OK 33 90 55 66 3.9-8.7 ~11509=17, 2.9/11509=10...(15) HB2 MET 11 - HE2 LYS 61 poor 13 63 20 - 3.2-26.9 HB2 MET 11 - HE3 LYS 61 poor 13 63 20 - 4.1-28.5 HB VAL 80 - HE2 LYS 85 far 0 62 0 - 6.6-10.9 HB VAL 80 - HE3 LYS 85 far 0 69 0 - 7.4-11.1 HB3 LEU 126 - HE2 LYS 85 far 0 94 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 3103 from cnoeabs.peaks (1.89, 2.94, 41.80 ppm; 4.55 A): 8 out of 23 assignments used, quality = 1.00: HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-4.9 3070/3.0=85, 5.1=70...(60) * HB3 LYS 93 + HE3 LYS 93 OK 85 100 85 100 3.9-5.5 3070/3.0=85, 5.1=70...(60) HB3 LYS 48 + HE3 LYS 48 OK 85 85 100 100 2.6-4.7 4.9=81, 2.9/1191=40...(52) HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 2.6-4.6 4.9=81, 2.9/1232=44...(52) HB2 LYS 48 + HE3 LYS 48 OK 72 72 100 100 2.7-4.8 4.9=81, 2.9/1191=40...(48) HB2 LYS 48 + HE2 LYS 48 OK 64 64 100 100 2.3-4.5 4.9=81, 2.9/1232=44...(48) HB3 LYS 85 + HE3 LYS 85 OK 58 58 100 100 2.4-4.6 4.8=84, 3.0/2663=35...(53) HB3 LYS 85 + HE2 LYS 85 OK 52 52 100 100 2.4-4.6 4.8=84, 3.0/2663=35...(53) HB3 ARG 89 - HE2 LYS 93 far 0 88 0 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 0 98 0 - 6.5-11.7 HB2 LYS 86 - HE3 LYS 85 far 0 69 0 - 7.1-10.8 HB2 LYS 86 - HE2 LYS 85 far 0 62 0 - 8.3-10.6 QE MET 68 - HE3 LYS 93 far 0 90 0 - 8.3-11.8 QE MET 68 - HE2 LYS 93 far 0 78 0 - 8.6-11.7 HG13 ILE 83 - HE3 LYS 85 far 0 74 0 - 8.7-10.9 HG13 ILE 83 - HE2 LYS 85 far 0 66 0 - 8.8-11.4 HB2 MET 59 - HE2 LYS 61 far 0 60 0 - 9.2-12.2 HB ILE 101 - HE3 LYS 61 far 0 95 0 - 9.3-14.8 HB ILE 101 - HE2 LYS 61 far 0 95 0 - 9.5-14.3 HB2 MET 59 - HE3 LYS 61 far 0 60 0 - 9.7-12.4 HB ILE 101 - HE2 LYS 93 far 0 87 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 90 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 97 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3104 from cnoeabs.peaks (1.53, 2.94, 41.80 ppm; 3.90 A): 4 out of 13 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.7-4.0 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.0-3.7 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.3-4.0 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 92 92 100 100 2.2-4.1 3.5=100 HD2 LYS 76 - HE3 LYS 85 far 5 99 5 - 4.8-10.1 HG3 LYS 76 - HE2 LYS 85 far 5 94 5 - 4.4-9.8 HD2 LYS 76 - HE2 LYS 85 far 5 93 5 - 4.8-9.9 HG3 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 93 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 7.6-9.6 HB2 GLU 122 - HE3 LYS 48 far 0 81 0 - 8.4-16.3 HB2 GLU 122 - HE2 LYS 48 far 0 72 0 - 8.9-16.0 HB3 LEU 79 - HE3 LYS 85 far 0 74 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (1.41, 2.94, 41.80 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=62, 3063/3.0=57...(46) HG3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.1-3.7 3.8=62, 3063/3.0=57...(46) HG2 ARG 49 - HE3 LYS 48 far 9 58 15 - 3.9-9.8 HG2 ARG 49 - HE2 LYS 48 far 3 50 5 - 4.1-9.5 HG2 LYS 86 - HE3 LYS 85 far 0 71 0 - 6.7-10.4 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 7.4-10.7 HG12 ILE 91 - HE2 LYS 85 far 0 88 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 95 0 - 8.4-12.3 HG12 ILE 91 - HE2 LYS 93 far 0 86 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 3106 from cnoeabs.peaks (1.68, 2.94, 41.80 ppm; 3.29 A): 10 out of 23 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 96 96 100 100 2.7-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 90 90 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 88 88 100 100 2.4-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 82 82 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 65 65 100 100 2.3-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 64 76 85 99 2.0-4.9 4.8=32, 3.0/2663=21...(53) HB2 LYS 85 + HE2 LYS 85 OK 58 69 85 99 2.3-5.1 4.8=32, 3.0/2663=21...(53) HD3 LYS 93 + HE2 LYS 93 OK 55 55 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 4 84 5 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 96 0 - 5.6-9.5 HD2 LYS 86 - HE3 LYS 85 far 0 74 0 - 6.9-10.1 HB ILE 58 - HE2 LYS 61 far 0 73 0 - 7.0-10.4 HD2 LYS 86 - HE2 LYS 85 far 0 66 0 - 8.0-10.0 HB ILE 58 - HE3 LYS 61 far 0 73 0 - 8.0-10.7 HB2 LEU 95 - HE3 LYS 93 far 0 96 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 84 0 - 8.9-12.7 HB3 LEU 95 - HE3 LYS 93 far 0 71 0 - 9.0-11.8 HG LEU 97 - HE2 LYS 93 far 0 90 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 94 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 99 0 - 9.4-12.3 HB3 LEU 95 - HE2 LYS 93 far 0 60 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3107 from cnoeabs.peaks (1.65, 2.94, 41.80 ppm; 2.92 A): 8 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=95, 3052/3.8=35...(46) HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.3-3.0 3.0=95, 3052/3.8=35...(42) HD2 LYS 48 + HE3 LYS 48 OK 85 86 100 99 2.2-3.0 3.0=95, 3.0/1191=19...(19) HD2 LYS 48 + HE2 LYS 48 OK 77 78 100 99 2.3-3.0 3.0=95, 3.0/1191=19...(19) HD3 LYS 48 + HE3 LYS 48 OK 72 72 100 99 2.7-3.0 3.0=95, 3.0/1191=19...(19) HD2 LYS 93 + HE3 LYS 93 OK 65 65 100 100 2.3-3.0 3.0=95, 3051/3.8=22...(45) HD3 LYS 48 + HE2 LYS 48 OK 63 64 100 99 2.4-3.0 3.0=95, 3.0/1191=19...(18) HD2 LYS 93 + HE2 LYS 93 OK 55 55 100 100 2.2-3.0 3.0=95, 3051/3.8=22...(41) HG2 ARG 89 - HE2 LYS 93 far 0 80 0 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 92 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 80 0 - 8.9-12.7 HG2 ARG 89 - HE3 LYS 85 far 0 90 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 3108 from cnoeabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE3 LYS 48 + HE3 LYS 48 OK 97 97 - 100 HE2 LYS 85 + HE2 LYS 85 OK 94 94 - 100 HE2 LYS 93 + HE2 LYS 93 OK 92 92 - 100 HE2 LYS 48 + HE2 LYS 48 OK 89 89 - 100 HE2 LYS 61 + HE2 LYS 61 OK 89 89 - 100 HE3 LYS 61 + HE3 LYS 61 OK 89 89 - 100 Reference assignment not found: HE2 LYS 93 - HE3 LYS 93 Peak 3109 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 93 + HE3 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE3 LYS 61 + HE3 LYS 61 OK 98 98 - 100 HE2 LYS 61 + HE2 LYS 61 OK 98 98 - 100 HE3 LYS 48 + HE3 LYS 48 OK 95 95 - 100 HE2 LYS 85 + HE2 LYS 85 OK 90 90 - 100 HE2 LYS 93 + HE2 LYS 93 OK 87 87 - 100 HE2 LYS 48 + HE2 LYS 48 OK 83 83 - 100 Peak 3111 from cnoeabs.peaks (7.81, 3.64, 46.49 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + HA2 GLY 94 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3112 from cnoeabs.peaks (3.64, 3.64, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 3113 from cnoeabs.peaks (3.96, 3.64, 46.49 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 29 - HA2 GLY 94 far 0 92 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 3114 from cnoeabs.peaks (7.54, 3.64, 46.49 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HA2 GLY 94 OK 100 100 100 100 3.4-3.6 3.5=100 H ILE 91 - HA2 GLY 94 far 0 99 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 3115 from cnoeabs.peaks (7.81, 3.96, 46.49 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + HA3 GLY 94 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 3116 from cnoeabs.peaks (3.64, 3.96, 46.49 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 92 - HA3 GLY 94 far 0 92 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 3117 from cnoeabs.peaks (3.96, 3.96, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 3118 from cnoeabs.peaks (7.54, 3.96, 46.49 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HA3 GLY 94 OK 100 100 100 100 2.8-3.2 3.5=100 H ILE 91 - HA3 GLY 94 far 0 99 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 3119 from cnoeabs.peaks (7.54, 4.27, 54.31 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 H LYS 86 - HA ALA 135 far 0 70 0 - 7.2-8.2 H ILE 91 - HA LEU 95 far 0 99 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 3120 from cnoeabs.peaks (4.27, 4.27, 54.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 95 + HA LEU 95 OK 100 100 - 100 HA ALA 135 + HA ALA 135 OK 80 80 - 100 Peak 3121 from cnoeabs.peaks (1.67, 4.27, 54.31 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 MET 68 + HA LEU 95 OK 84 100 90 93 2.3-4.7 2.9/10942=41...(16) HG LEU 97 - HA LEU 95 far 0 87 0 - 5.0-9.1 HD2 LYS 93 - HA LEU 95 far 0 96 0 - 6.3-9.8 HB VAL 71 - HA LEU 95 far 0 100 0 - 6.3-8.7 HG13 ILE 136 - HA ALA 135 far 0 78 0 - 6.5-7.2 HD3 LYS 93 - HA LEU 95 far 0 92 0 - 7.2-10.2 HG2 ARG 140 - HA ALA 135 far 0 79 0 - 7.8-8.0 HG3 ARG 141 - HA ALA 135 far 0 70 0 - 7.8-11.5 HG LEU 26 - HA LEU 95 far 0 76 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 3122 from cnoeabs.peaks (1.70, 4.27, 54.31 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 97 - HA LEU 95 far 0 85 0 - 5.0-9.1 HD2 LYS 93 - HA LEU 95 far 0 71 0 - 6.3-9.8 HD2 LYS 86 - HA ALA 135 far 0 85 0 - 6.3-10.1 HG3 ARG 141 - HA ALA 135 far 0 65 0 - 7.8-11.5 HB3 GLU 81 - HA ALA 135 far 0 56 0 - 8.6-10.2 HB3 ARG 109 - HA ALA 135 far 0 67 0 - 8.9-10.3 HG LEU 26 - HA LEU 95 far 0 93 0 - 9.1-13.2 HB2 LYS 85 - HA ALA 135 far 0 85 0 - 9.5-11.2 HG LEU 66 - HA LEU 95 far 0 81 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3123 from cnoeabs.peaks (1.76, 4.27, 54.31 ppm; 3.71 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.7 2.1/3124=77, 4.3=66...(19) HB ILE 83 + HA ALA 135 OK 59 84 70 100 4.2-5.0 9643/2.1=73...(24) HG LEU 72 - HA LEU 95 far 0 68 0 - 4.9-7.2 HG3 ARG 140 - HA ALA 135 far 0 67 0 - 7.8-9.1 HB3 MET 59 - HA LEU 95 far 0 85 0 - 8.5-11.7 HB2 GLU 81 - HA ALA 135 far 0 65 0 - 8.6-10.1 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3124 from cnoeabs.peaks (0.78, 4.27, 54.31 ppm; 2.96 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.8 3152=82, 3154/3.0=39...(20) QD2 LEU 72 - HA LEU 95 poor 11 90 25 50 3.3-5.6 7119/3.0=15...(8) QG1 VAL 80 - HA ALA 135 far 10 67 15 - 3.7-4.9 QD1 LEU 72 - HA LEU 95 far 4 83 5 - 3.4-7.5 QD1 ILE 136 - HA ALA 135 far 0 63 0 - 4.6-5.7 QD1 LEU 79 - HA ALA 135 far 0 85 0 - 6.3-8.4 QG2 VAL 73 - HA LEU 95 far 0 78 0 - 7.6-9.7 Violated in 8 structures by 0.22 A. Peak 3125 from cnoeabs.peaks (0.82, 4.27, 54.31 ppm; 3.15 A): 2 out of 2 assignments used, quality = 0.66: * QD1 LEU 95 + HA LEU 95 OK 55 100 55 100 3.6-4.1 2.1/3152=61, 4.0=50...(22) QG1 VAL 80 + HA ALA 135 OK 25 65 40 96 3.7-4.9 9627/2.1=61...(16) Violated in 20 structures by 0.39 A. Peak 3126 from cnoeabs.peaks (8.08, 4.27, 54.31 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + HA LEU 95 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3127 from cnoeabs.peaks (7.54, 1.67, 42.25 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.1-3.7 3.9=100 H ILE 91 - HB2 LEU 95 far 0 99 0 - 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 3128 from cnoeabs.peaks (4.27, 1.67, 42.25 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB THR 92 - HB2 LEU 95 poor 19 63 30 - 4.2-7.7 HB THR 99 - HB2 LEU 95 far 0 99 0 - 6.6-13.2 HA ARG 89 - HB2 LEU 95 far 0 78 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 3129 from cnoeabs.peaks (1.67, 1.67, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 95 + HB2 LEU 95 OK 100 100 - 100 Peak 3130 from cnoeabs.peaks (1.70, 1.67, 42.25 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB2 LEU 95 OK 35 85 45 93 2.6-8.6 3162/3.1=20, 2.1/3133=17...(27) HD2 LYS 93 - HB2 LEU 95 far 0 71 0 - 6.5-11.0 HG LEU 26 - HB2 LEU 95 far 0 93 0 - 7.4-13.6 HG LEU 66 - HB2 LEU 95 far 0 81 0 - 8.5-11.4 HG3 ARG 89 - HB2 LEU 95 far 0 78 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 3131 from cnoeabs.peaks (1.76, 1.67, 42.25 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 72 - HB2 LEU 95 far 10 68 15 - 4.8-8.0 HB3 MET 59 - HB2 LEU 95 far 0 85 0 - 6.8-10.3 HG2 PRO 57 - HB2 LEU 95 far 0 71 0 - 8.5-13.0 HB2 PRO 12 - HB2 LEU 95 far 0 100 0 - 9.0-26.5 HB3 ARG 35 - HB2 LEU 95 far 0 98 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 3132 from cnoeabs.peaks (0.78, 1.67, 42.25 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 72 + HB2 LEU 95 OK 24 90 40 67 4.1-6.6 7119/3.9=20, 3148/3.0=15...(20) QD1 LEU 72 - HB2 LEU 95 far 4 83 5 - 3.0-8.5 QG2 VAL 73 - HB2 LEU 95 far 0 78 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 3133 from cnoeabs.peaks (0.82, 1.67, 42.25 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 3135 from cnoeabs.peaks (7.54, 1.70, 42.25 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.1-3.6 3.9=100 H ILE 91 - HB3 LEU 95 far 0 99 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (4.27, 1.70, 42.25 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 + HB3 LEU 95 OK 22 63 35 100 4.2-7.4 ~10082=45, 9022=35...(26) HB THR 99 - HB3 LEU 95 far 0 99 0 - 7.3-12.6 HA ARG 89 - HB3 LEU 95 far 0 78 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (1.67, 1.70, 42.25 ppm; 3.37 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB3 LEU 95 OK 55 87 70 90 3.2-8.3 10140/7117=19...(25) HB2 MET 68 + HB3 LEU 95 OK 49 100 50 98 2.3-5.6 8430/3.1=29, 3121/3.0=22...(37) HB VAL 71 - HB3 LEU 95 far 0 100 0 - 6.6-9.9 HD2 LYS 93 - HB3 LEU 95 far 0 96 0 - 7.3-10.8 HG LEU 26 - HB3 LEU 95 far 0 76 0 - 7.5-12.5 HD3 LYS 93 - HB3 LEU 95 far 0 92 0 - 7.6-10.8 HB2 PRO 57 - HB3 LEU 95 far 0 90 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3138 from cnoeabs.peaks (1.70, 1.70, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 95 + HB3 LEU 95 OK 100 100 - 100 Peak 3139 from cnoeabs.peaks (1.76, 1.70, 42.25 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 72 - HB3 LEU 95 far 0 68 0 - 5.5-8.1 HB3 MET 59 - HB3 LEU 95 far 0 85 0 - 5.8-9.3 HG2 PRO 57 - HB3 LEU 95 far 0 71 0 - 8.4-12.5 HB3 ARG 35 - HB3 LEU 95 far 0 98 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 3140 from cnoeabs.peaks (0.78, 1.70, 42.25 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 72 - HB3 LEU 95 far 9 90 10 - 4.4-6.8 QD1 LEU 72 - HB3 LEU 95 far 4 83 5 - 4.3-8.6 QG2 VAL 73 - HB3 LEU 95 far 0 78 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 3141 from cnoeabs.peaks (0.82, 1.70, 42.25 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.9-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 3143 from cnoeabs.peaks (7.54, 1.76, 26.21 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HG LEU 95 OK 100 100 100 100 1.6-3.9 7118=100, 7120/2.1=80...(24) H ILE 91 - HG LEU 95 far 0 99 0 - 6.2-8.1 Violated in 1 structures by 0.00 A. Peak 3144 from cnoeabs.peaks (4.27, 1.76, 26.21 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HG LEU 95 OK 100 100 100 100 2.2-3.7 4.3=92, 3124/2.1=85...(20) HB THR 92 + HG LEU 95 OK 34 63 55 99 4.1-7.5 2.1/10082=55, ~9067=40...(22) HB THR 99 - HG LEU 95 far 0 99 0 - 7.0-14.2 HA ARG 89 - HG LEU 95 far 0 78 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (1.67, 1.76, 26.21 ppm; 4.11 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 68 + HG LEU 95 OK 100 100 100 100 1.8-4.6 8430/2.1=49, ~8427=44...(33) HG LEU 97 + HG LEU 95 OK 51 87 60 99 2.2-6.8 ~10096=37, ~10117=35...(26) HG LEU 26 - HG LEU 39 far 2 44 5 - 4.5-7.6 HB VAL 71 - HG LEU 95 far 0 100 0 - 5.5-8.6 HD2 LYS 93 - HG LEU 95 far 0 96 0 - 6.0-10.9 HD3 LYS 93 - HG LEU 95 far 0 92 0 - 6.5-11.3 HG LEU 26 - HG LEU 95 far 0 76 0 - 8.7-12.4 HB VAL 71 - HG LEU 39 far 0 68 0 - 9.0-10.6 HB2 MET 68 - HG LEU 39 far 0 67 0 - 9.2-10.4 HB2 PRO 57 - HG LEU 95 far 0 90 0 - 9.5-13.7 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3146 from cnoeabs.peaks (1.70, 1.76, 26.21 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 97 + HG LEU 95 OK 50 85 60 99 2.2-6.8 ~10096=37, 3162/2.1=36...(26) HG LEU 26 - HG LEU 39 far 3 59 5 - 4.5-7.6 HG LEU 66 - HG LEU 39 far 0 48 0 - 5.6-7.2 HD2 LYS 93 - HG LEU 95 far 0 71 0 - 6.0-10.9 HD2 LYS 36 - HG LEU 39 far 0 34 0 - 7.3-7.8 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.5-12.4 HG LEU 26 - HG LEU 95 far 0 93 0 - 8.7-12.4 HG LEU 66 - HG LEU 95 far 0 81 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 3147 from cnoeabs.peaks (1.76, 1.76, 26.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 95 + HG LEU 95 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 59 59 - 100 Peak 3148 from cnoeabs.peaks (0.78, 1.76, 26.21 ppm; 2.92 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 - HG LEU 95 poor 15 90 40 41 2.7-5.3 7119/7118=13, 3155=7...(13) QD1 LEU 72 - HG LEU 95 far 4 83 5 - 2.9-6.9 QG2 VAL 73 - HG LEU 95 far 0 78 0 - 5.8-7.5 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 8.5-9.8 QG2 THR 74 - HG LEU 95 far 0 99 0 - 9.1-11.5 QD2 LEU 72 - HG LEU 39 far 0 56 0 - 9.5-11.6 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 9.5-12.9 QG2 THR 74 - HG LEU 39 far 0 66 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3149 from cnoeabs.peaks (0.82, 1.76, 26.21 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 42 - HG LEU 39 far 0 68 0 - 6.6-7.8 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3151 from cnoeabs.peaks (7.54, 0.78, 22.75 ppm; 3.43 A): 2 out of 10 assignments used, quality = 0.76: * H LEU 95 + QD2 LEU 95 OK 70 100 70 100 2.1-4.5 7118/2.1=69, 7120/2.1=66...(26) H LEU 95 + QD2 LEU 72 OK 21 45 60 79 3.5-5.0 7119=35, 7110/9049=23...(11) H ILE 91 - QD2 LEU 72 far 0 42 0 - 5.1-6.0 H ILE 91 - QD2 LEU 95 far 0 99 0 - 5.3-8.2 H TRP 88 - QD1 LEU 79 far 0 97 0 - 6.5-8.5 H LYS 86 - QD1 LEU 79 far 0 82 0 - 6.9-7.9 H ILE 91 - QD1 LEU 79 far 0 94 0 - 7.7-10.5 H TRP 88 - QD2 LEU 95 far 0 100 0 - 8.6-11.5 H TRP 88 - QD2 LEU 72 far 0 45 0 - 8.9-9.9 H ILE 91 - QG2 THR 74 far 0 60 0 - 9.3-10.0 Violated in 8 structures by 0.07 A. Peak 3152 from cnoeabs.peaks (4.27, 0.78, 22.75 ppm; 2.74 A): 1 out of 15 assignments used, quality = 0.84: * HA LEU 95 + QD2 LEU 95 OK 84 100 85 99 2.2-3.8 3124=71, 3125/2.1=35...(20) HA3 GLY 78 - QG2 THR 74 poor 18 60 35 85 2.7-4.6 1.8/8705=25, 3.0/8700=24...(13) HA LEU 95 - QD2 LEU 72 poor 9 45 20 - 3.3-5.6 HB THR 92 - QD2 LEU 95 far 0 63 0 - 4.7-6.3 HA3 GLY 78 - QD1 LEU 79 far 0 94 0 - 5.6-6.2 HA ALA 135 - QD1 LEU 79 far 0 92 0 - 6.3-8.4 HB THR 92 - QD2 LEU 72 far 0 22 0 - 7.2-8.4 HA ARG 89 - QD2 LEU 95 far 0 78 0 - 7.4-9.8 HB THR 99 - QD2 LEU 95 far 0 99 0 - 7.4-11.9 HA PRO 118 - QD1 LEU 79 far 0 93 0 - 7.7-10.0 HA PRO 118 - QG2 THR 74 far 0 59 0 - 8.0-10.0 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 8.4-9.1 HB THR 99 - QD2 LEU 72 far 0 43 0 - 8.4-13.5 HA3 GLY 78 - QD2 LEU 72 far 0 42 0 - 8.9-10.7 HA ARG 89 - QD1 LEU 79 far 0 72 0 - 9.8-12.3 Violated in 15 structures by 0.33 A. Peak 3153 from cnoeabs.peaks (1.67, 0.78, 22.75 ppm; 2.88 A): 5 out of 29 assignments used, quality = 1.00: HB2 MET 68 + QD2 LEU 95 OK 98 100 100 98 1.7-3.1 2.9/8427=43, 8430=41...(24) * HB2 LEU 95 + QD2 LEU 95 OK 98 100 100 98 2.0-3.2 3.1=77, 3.0/3124=40...(22) HB VAL 71 + QD2 LEU 72 OK 41 45 95 97 2.3-4.1 2.1/8516=44, 9938/2.1=26...(21) HG2 ARG 124 + QG2 THR 74 OK 38 63 90 68 1.9-4.5 11070=24, 1.8/10677=15...(8) HB2 MET 68 + QD2 LEU 72 OK 29 44 95 69 2.4-4.8 8430=24, 1965/8424=23...(15) HG LEU 97 - QD2 LEU 95 poor 17 87 20 - 2.7-6.9 HB2 LEU 95 - QD2 LEU 72 far 0 45 0 - 4.1-6.6 HB VAL 71 - QD2 LEU 95 far 0 100 0 - 4.6-6.4 HG13 ILE 136 - QD1 LEU 79 far 0 90 0 - 5.0-5.9 HG LEU 26 - QD2 LEU 95 far 0 76 0 - 5.8-9.7 HB VAL 71 - QG2 THR 74 far 0 63 0 - 6.0-6.2 HD2 LYS 93 - QD2 LEU 95 far 0 96 0 - 6.0-10.2 HG LEU 97 - QD2 LEU 72 far 0 34 0 - 6.5-9.8 HD3 LYS 93 - QD2 LEU 95 far 0 92 0 - 6.8-10.3 HD2 LYS 93 - QD2 LEU 72 far 0 40 0 - 6.9-8.6 HB2 PRO 57 - QD2 LEU 95 far 0 90 0 - 6.9-10.4 HD3 LYS 93 - QD2 LEU 72 far 0 37 0 - 7.1-9.3 HB2 LYS 114 - QD1 LEU 79 far 0 86 0 - 7.2-9.0 HG2 ARG 124 - QD1 LEU 79 far 0 96 0 - 7.4-10.5 HB2 MET 68 - QG2 THR 74 far 0 62 0 - 8.7-9.0 HG2 ARG 89 - QD2 LEU 72 far 0 45 0 - 8.8-11.0 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 9.0-12.1 HG2 ARG 140 - QD1 LEU 79 far 0 91 0 - 9.1-11.6 HB VAL 71 - QD1 LEU 79 far 0 97 0 - 9.2-12.1 HB2 PRO 57 - QD1 LEU 79 far 0 84 0 - 9.4-12.9 HG2 ARG 124 - QD2 LEU 72 far 0 44 0 - 9.4-12.2 HG LEU 26 - QD2 LEU 72 far 0 28 0 - 9.5-14.2 HG LEU 97 - QD1 LEU 79 far 0 80 0 - 9.6-13.6 HB2 MET 68 - QD1 LEU 79 far 0 96 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (1.70, 0.78, 22.75 ppm; 2.97 A): 1 out of 21 assignments used, quality = 0.98: * HB3 LEU 95 + QD2 LEU 95 OK 98 100 100 98 2.0-3.2 3.1=85, 3.0/3124=42...(18) HG LEU 97 - QD2 LEU 95 poor 19 85 25 89 2.7-6.9 3162/2.1=22, ~10096=17...(25) HB3 ARG 109 - QD1 LEU 79 far 8 78 10 - 3.7-6.1 HB3 LEU 95 - QD2 LEU 72 far 0 45 0 - 4.4-6.8 HG LEU 66 - QD2 LEU 95 far 0 81 0 - 5.8-8.7 HG LEU 26 - QD2 LEU 95 far 0 93 0 - 5.8-9.7 HD2 LYS 93 - QD2 LEU 95 far 0 71 0 - 6.0-10.2 HB3 GLU 81 - QD1 LEU 79 far 0 67 0 - 6.3-7.9 HG LEU 97 - QD2 LEU 72 far 0 33 0 - 6.5-9.8 HB3 GLU 81 - QG2 THR 74 far 0 39 0 - 6.6-8.7 HD2 LYS 93 - QD2 LEU 72 far 0 26 0 - 6.9-8.6 HD2 LYS 86 - QD1 LEU 79 far 0 96 0 - 7.9-10.8 HG LEU 66 - QG2 THR 74 far 0 44 0 - 8.1-11.1 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 8.3-11.3 HG LEU 66 - QD1 LEU 79 far 0 74 0 - 8.5-13.0 HB2 LYS 85 - QD1 LEU 79 far 0 96 0 - 8.6-9.9 HG LEU 66 - QD2 LEU 72 far 0 30 0 - 9.1-11.9 HG3 ARG 89 - QD2 LEU 72 far 0 29 0 - 9.1-10.7 HG LEU 26 - QD2 LEU 72 far 0 38 0 - 9.5-14.2 HB3 GLU 81 - QD2 LEU 72 far 0 27 0 - 9.6-12.2 HG LEU 97 - QD1 LEU 79 far 0 78 0 - 9.6-13.6 Violated in 6 structures by 0.03 A. Peak 3155 from cnoeabs.peaks (1.76, 0.78, 22.75 ppm; 2.64 A): 2 out of 21 assignments used, quality = 1.00: * HG LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 72 + QD2 LEU 72 OK 25 25 100 100 2.1-2.1 2.1=100 HG LEU 95 - QD2 LEU 72 poor 18 45 40 - 2.7-5.3 HG LEU 72 - QD2 LEU 95 poor 14 68 20 - 3.1-6.4 HB ILE 83 - QD1 LEU 79 far 0 95 0 - 3.8-4.8 HB3 MET 59 - QD2 LEU 95 far 0 85 0 - 5.4-8.3 HB2 GLU 81 - QD1 LEU 79 far 0 76 0 - 6.0-7.5 HB2 GLU 81 - QG2 THR 74 far 0 45 0 - 6.2-7.9 HG2 PRO 57 - QD2 LEU 95 far 0 71 0 - 6.5-10.1 HG LEU 72 - QG2 THR 74 far 0 36 0 - 7.5-8.8 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 7.9-10.8 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 8.5-9.8 HG LEU 72 - QD1 LEU 79 far 0 62 0 - 8.9-11.9 HG2 PRO 57 - QD1 LEU 79 far 0 65 0 - 8.9-11.6 HB3 ARG 35 - QD2 LEU 72 far 0 42 0 - 8.9-11.9 HG LEU 95 - QG2 THR 74 far 0 63 0 - 9.1-11.5 HG LEU 39 - QD2 LEU 72 far 0 38 0 - 9.5-11.6 HG LEU 95 - QD1 LEU 79 far 0 97 0 - 9.5-12.9 HG3 ARG 140 - QD1 LEU 79 far 0 78 0 - 9.6-10.6 HG LEU 39 - QG2 THR 74 far 0 54 0 - 9.6-10.7 HB ILE 83 - QG2 THR 74 far 0 61 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3156 from cnoeabs.peaks (0.78, 0.78, 22.75 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + QD2 LEU 95 OK 100 100 - 100 QD1 LEU 79 + QD1 LEU 79 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 61 61 - 100 QD2 LEU 72 + QD2 LEU 72 OK 36 36 - 100 Peak 3157 from cnoeabs.peaks (0.82, 0.78, 22.75 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 126 - QG2 THR 74 poor 18 36 50 - 1.9-4.9 QD1 LEU 95 - QD2 LEU 72 far 2 45 5 - 3.2-5.3 QG1 VAL 80 - QD1 LEU 79 far 0 76 0 - 3.9-5.8 QD2 LEU 126 - QD1 LEU 79 far 0 62 0 - 5.0-8.8 QD1 LEU 95 - QD1 LEU 79 far 0 97 0 - 6.7-9.5 QD1 LEU 95 - QG2 THR 74 far 0 63 0 - 7.6-9.4 QG1 VAL 80 - QG2 THR 74 far 0 45 0 - 7.9-8.4 QD2 LEU 126 - QD2 LEU 72 far 0 25 0 - 8.7-10.7 HG LEU 42 - QG2 THR 74 far 0 63 0 - 9.5-11.0 QD2 LEU 126 - QD2 LEU 95 far 0 68 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 3159 from cnoeabs.peaks (7.54, 0.82, 26.88 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.7-4.0 7120=100, 7118/2.1=82...(25) H ILE 91 - QD1 LEU 95 far 0 99 0 - 5.1-6.8 H TRP 88 - QD1 LEU 95 far 0 100 0 - 8.2-9.7 Violated in 1 structures by 0.01 A. Peak 3160 from cnoeabs.peaks (4.27, 0.82, 26.88 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 3.6-4.1 4.0=97, 3124/2.1=82...(23) HB THR 92 + QD1 LEU 95 OK 59 63 95 99 3.3-5.2 3.0/9067=65, 2.1/9074=49...(25) HA ARG 89 - QD1 LEU 95 far 0 78 0 - 6.4-7.9 HB THR 99 - QD1 LEU 95 far 0 99 0 - 6.5-11.4 HA PRO 118 - HG LEU 42 far 0 97 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3161 from cnoeabs.peaks (1.67, 0.82, 26.88 ppm; 3.38 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 MET 68 + QD1 LEU 95 OK 90 100 90 100 2.0-4.4 8430/2.1=38...(39) HG LEU 97 + QD1 LEU 95 OK 71 87 85 96 1.7-5.0 3.0/10096=42, 2.1/941=20...(27) HB VAL 71 - QD1 LEU 95 far 0 100 0 - 5.1-7.4 HB2 PRO 57 - QD1 LEU 95 far 0 90 0 - 6.2-10.3 HG LEU 26 - QD1 LEU 95 far 0 76 0 - 6.4-10.7 HD2 LYS 93 - QD1 LEU 95 far 0 96 0 - 6.4-9.1 HD3 LYS 93 - QD1 LEU 95 far 0 92 0 - 6.5-9.4 HB2 LYS 114 - HG LEU 42 far 0 91 0 - 7.8-10.7 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.2-9.8 HG LEU 26 - HG LEU 42 far 0 74 0 - 8.4-10.7 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 9.0-13.0 HD2 LYS 48 - HG LEU 42 far 0 100 0 - 9.2-12.3 HB2 LYS 114 - QD1 LEU 95 far 0 92 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3162 from cnoeabs.peaks (1.70, 0.82, 26.88 ppm; 3.33 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-2.7 3.1=100 HG LEU 97 + QD1 LEU 95 OK 69 85 85 96 1.7-5.0 3.0/10096=41, 2.1/941=20...(28) HG LEU 66 - HG LEU 42 far 0 79 0 - 4.8-8.1 HG LEU 26 - QD1 LEU 95 far 0 93 0 - 6.4-10.7 HG LEU 66 - QD1 LEU 95 far 0 81 0 - 6.4-8.8 HD2 LYS 93 - QD1 LEU 95 far 0 71 0 - 6.4-9.1 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 7.3-9.6 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 8.3-11.0 HG LEU 26 - HG LEU 42 far 0 92 0 - 8.4-10.7 HB ILE 58 - QD1 LEU 95 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3163 from cnoeabs.peaks (1.76, 0.82, 26.88 ppm; 3.20 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD1 LEU 95 far 7 68 10 - 3.8-6.3 HB3 MET 59 - QD1 LEU 95 far 0 85 0 - 4.1-6.9 HG2 PRO 57 - QD1 LEU 95 far 0 71 0 - 5.9-9.4 HG LEU 39 - HG LEU 42 far 0 92 0 - 6.6-7.8 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 8.1-10.7 HG2 PRO 57 - HG LEU 42 far 0 69 0 - 8.9-11.5 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.1-11.4 HB2 PRO 12 - QD1 LEU 95 far 0 100 0 - 9.1-21.2 HB3 ARG 35 - QD1 LEU 95 far 0 98 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 3164 from cnoeabs.peaks (0.78, 0.82, 26.88 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 72 - QD1 LEU 95 far 5 90 5 - 3.2-5.3 QD1 LEU 72 - QD1 LEU 95 far 4 83 5 - 2.4-6.9 QG2 VAL 73 - QD1 LEU 95 far 0 78 0 - 4.1-6.1 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 6.7-9.5 QG2 THR 74 - QD1 LEU 95 far 0 99 0 - 7.6-9.4 QG2 THR 74 - HG LEU 42 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3165 from cnoeabs.peaks (0.82, 0.82, 26.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 HG LEU 42 + HG LEU 42 OK 100 100 - 100 Peak 3167 from cnoeabs.peaks (8.08, 4.38, 53.73 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 96 + HA ASN 96 OK 100 100 100 100 2.3-2.8 7130=100, 7149/7150=41...(17) H ASN 96 - HA ASP 30 far 0 49 0 - 8.6-12.5 Violated in 6 structures by 0.01 A. Peak 3168 from cnoeabs.peaks (4.38, 4.38, 53.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 96 + HA ASN 96 OK 100 100 - 100 HA ASP 30 + HA ASP 30 OK 43 43 - 100 Peak 3169 from cnoeabs.peaks (2.74, 4.38, 53.73 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + HA ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 49 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 3170 from cnoeabs.peaks (3.11, 4.38, 53.73 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 96 + HA ASN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 96 - HA ASP 30 far 0 49 0 - 8.2-12.3 Violated in 8 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (7.60, 4.38, 53.73 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 96 + HA ASN 96 OK 100 100 100 100 1.7-4.1 7144=95, 7145/3175=83...(7) H LYS 93 - HA ASN 96 far 0 83 0 - 5.2-7.2 HD22 ASN 96 - HA ASP 30 far 0 49 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3173 from cnoeabs.peaks (7.65, 4.38, 53.73 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 97 + HA ASN 96 OK 100 100 100 100 2.7-3.5 7150=100, 7149/7130=66...(10) H LYS 93 - HA ASN 96 far 0 57 0 - 5.2-7.2 H LEU 66 - HA ASP 30 far 0 42 0 - 9.4-11.2 H LEU 97 - HA ASP 30 far 0 49 0 - 9.9-13.4 Violated in 8 structures by 0.03 A. Peak 3174 from cnoeabs.peaks (8.08, 2.74, 37.09 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + HB2 ASN 96 OK 100 100 100 100 3.2-3.7 7131=100, 3181/1.8=68...(14) Violated in 20 structures by 0.35 A. Peak 3175 from cnoeabs.peaks (4.38, 2.74, 37.09 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.4-3.0 3.0=84, 3182/1.8=67...(16) HA ASP 65 - HB2 ASN 96 far 0 78 0 - 6.8-10.1 HA ASP 30 - HB2 ASN 96 far 0 96 0 - 7.2-11.6 HB THR 18 - HB2 ASN 96 far 0 99 0 - 9.6-24.7 Violated in 4 structures by 0.03 A. Peak 3176 from cnoeabs.peaks (2.74, 2.74, 37.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HB2 ASN 96 OK 100 100 - 100 Peak 3177 from cnoeabs.peaks (3.11, 2.74, 37.09 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB2 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3178 from cnoeabs.peaks (6.80, 2.74, 37.09 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 96 + HB2 ASN 96 OK 100 100 100 100 3.5-4.1 3.5=100 QD PHE 67 - HB2 ASN 96 far 0 89 0 - 9.0-12.3 Violated in 18 structures by 0.34 A. Peak 3179 from cnoeabs.peaks (7.60, 2.74, 37.09 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.2-3.5 7145=100, 7146/1.8=71...(6) H LYS 93 - HB2 ASN 96 far 0 83 0 - 7.4-8.6 Violated in 11 structures by 0.13 A. Peak 3180 from cnoeabs.peaks (7.65, 2.74, 37.09 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 97 + HB2 ASN 96 OK 99 100 100 99 2.9-4.4 3187/1.8=72, 7151=71...(8) H LYS 93 - HB2 ASN 96 far 0 57 0 - 7.4-8.6 H LEU 66 - HB2 ASN 96 far 0 95 0 - 8.8-12.1 Violated in 18 structures by 0.58 A. Peak 3181 from cnoeabs.peaks (8.08, 3.11, 37.09 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.3-3.8 7132=98, 7131/1.8=70...(16) Violated in 20 structures by 0.34 A. Peak 3182 from cnoeabs.peaks (4.38, 3.11, 37.09 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.3-3.0 3170=81, 3175/1.8=64...(15) HA ASP 65 - HB3 ASN 96 far 0 78 0 - 6.5-10.2 HA ASP 30 - HB3 ASN 96 far 0 96 0 - 8.2-12.3 Violated in 16 structures by 0.17 A. Peak 3183 from cnoeabs.peaks (2.74, 3.11, 37.09 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HB3 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3184 from cnoeabs.peaks (3.11, 3.11, 37.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB3 ASN 96 OK 100 100 - 100 Peak 3185 from cnoeabs.peaks (6.80, 3.11, 37.09 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.8-4.1 3.5=100 QD PHE 67 - HB3 ASN 96 far 0 89 0 - 9.5-12.7 Violated in 20 structures by 0.36 A. Peak 3186 from cnoeabs.peaks (7.60, 3.11, 37.09 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.0-3.5 7146=100, 7145/1.8=74...(6) H LYS 93 - HB3 ASN 96 far 0 83 0 - 7.1-8.8 Violated in 13 structures by 0.18 A. Peak 3187 from cnoeabs.peaks (7.65, 3.11, 37.09 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.90: * H LEU 97 + HB3 ASN 96 OK 90 100 90 100 3.0-4.7 7152=87, 3180/1.8=73...(11) H LYS 93 - HB3 ASN 96 far 0 57 0 - 7.1-8.8 H LEU 66 - HB3 ASN 96 far 0 95 0 - 8.3-12.1 Violated in 8 structures by 0.22 A. Peak 3188 from cnoeabs.peaks (7.65, 4.55, 52.55 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HA LEU 97 OK 100 100 100 100 2.7-2.9 2.9=100 H LYS 93 - HA LEU 97 far 0 57 0 - 6.6-8.1 H LEU 66 - HA LEU 97 far 0 95 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 3189 from cnoeabs.peaks (4.55, 4.55, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 97 + HA LEU 97 OK 100 100 - 100 Peak 3190 from cnoeabs.peaks (1.60, 4.55, 52.55 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.2-2.6 3.0=100 HG LEU 108 - HA LEU 97 far 0 100 0 - 6.3-9.0 HB3 LEU 64 - HA LEU 97 far 0 97 0 - 6.5-10.0 HD3 LYS 61 - HA LEU 97 far 0 96 0 - 8.0-12.3 HD2 LYS 61 - HA LEU 97 far 0 96 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 3191 from cnoeabs.peaks (1.26, 4.55, 52.55 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 97 + HA LEU 97 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 101 - HA LEU 97 poor 19 68 30 93 3.6-8.1 ~10178=33, ~10130=32...(15) QB ALA 104 - HA LEU 97 far 0 73 0 - 4.8-6.9 QG2 THR 99 - HA LEU 97 far 0 100 0 - 6.2-7.6 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.6-11.1 HG2 LYS 61 - HA LEU 97 far 0 99 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (1.68, 4.55, 52.55 ppm; 4.18 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.4-4.3 2.1/3217=97, 4.3=94...(22) HB2 LEU 95 + HA LEU 97 OK 25 87 30 97 4.2-7.4 4.6/10126=32, ~10096=29...(20) HB3 LEU 95 + HA LEU 97 OK 20 85 25 96 4.7-7.1 4.6/10126=32, ~10096=29...(18) HD2 LYS 93 - HA LEU 97 far 0 99 0 - 6.3-10.9 HB2 MET 68 - HA LEU 97 far 0 78 0 - 7.9-10.5 HB ILE 58 - HA LEU 97 far 0 89 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3193 from cnoeabs.peaks (0.85, 4.55, 52.55 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HA LEU 97 OK 100 100 100 100 1.7-3.4 3217=100, 3219/3.0=61...(28) QD1 LEU 64 - HA LEU 97 far 0 95 0 - 5.0-7.9 QG2 ILE 56 - HA LEU 97 far 0 85 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3194 from cnoeabs.peaks (0.88, 4.55, 52.55 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + HA LEU 97 OK 100 100 100 100 3.1-4.1 3.7=100 QD1 ILE 101 + HA LEU 97 OK 75 100 75 100 2.8-5.7 10178/3.0=66...(23) QD1 LEU 64 - HA LEU 97 far 0 81 0 - 5.0-7.9 QG2 ILE 101 - HA LEU 97 far 0 100 0 - 5.0-8.1 QG1 VAL 63 - HA LEU 97 far 0 68 0 - 7.5-9.4 QG2 ILE 56 - HA LEU 97 far 0 92 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3195 from cnoeabs.peaks (7.65, 1.60, 41.43 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 97 + HB2 LEU 97 OK 100 100 100 100 3.3-3.6 7156=100, 7157/1.8=85...(18) H LYS 93 - HB2 LEU 97 far 0 57 0 - 5.3-8.0 H VAL 82 - HB2 LEU 79 far 0 55 0 - 5.6-6.0 H LEU 66 - HB2 LEU 97 far 0 95 0 - 8.3-13.0 H GLU 122 - HB2 LEU 79 far 0 63 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 3196 from cnoeabs.peaks (4.55, 1.60, 41.43 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-2.6 3.0=100 HA PRO 98 - HB2 LEU 97 far 0 100 0 - 4.9-5.5 HA MET 59 - HB2 LEU 97 far 0 99 0 - 5.2-7.9 Violated in 0 structures by 0.00 A. Peak 3197 from cnoeabs.peaks (1.60, 1.60, 41.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 97 + HB2 LEU 97 OK 100 100 - 100 HB2 LEU 79 + HB2 LEU 79 OK 69 69 - 100 Peak 3198 from cnoeabs.peaks (1.26, 1.60, 41.43 ppm; 3.20 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 104 + HB2 LEU 97 OK 34 73 70 66 2.8-5.5 9201=18, 10405/10404=16...(12) HG12 ILE 101 - HB2 LEU 97 poor 17 68 25 - 1.9-7.6 HB2 LEU 132 - HB2 LEU 79 far 0 73 0 - 4.5-6.8 QG2 THR 99 - HB2 LEU 97 far 0 100 0 - 5.3-7.9 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 7.4-12.1 HG2 LYS 61 - HB2 LEU 97 far 0 99 0 - 8.1-13.0 QG2 THR 102 - HB2 LEU 97 far 0 97 0 - 8.9-11.9 HB3 LEU 87 - HB2 LEU 79 far 0 47 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 3199 from cnoeabs.peaks (1.68, 1.60, 41.43 ppm; 4.11 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 95 - HB2 LEU 97 far 4 87 5 - 4.7-7.8 HB3 LEU 95 - HB2 LEU 97 far 0 85 0 - 5.5-7.5 HG2 ARG 124 - HB2 LEU 79 far 0 53 0 - 6.2-9.8 HD2 LYS 93 - HB2 LEU 97 far 0 99 0 - 6.8-11.2 HB2 MET 68 - HB2 LEU 97 far 0 78 0 - 7.7-10.6 HG2 ARG 89 - HB2 LEU 97 far 0 87 0 - 9.0-12.0 HB ILE 58 - HB2 LEU 97 far 0 89 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3200 from cnoeabs.peaks (0.85, 1.60, 41.43 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 64 - HB2 LEU 97 far 5 95 5 - 3.7-8.0 QG2 ILE 83 - HB2 LEU 79 far 0 70 0 - 7.0-7.7 QG2 ILE 56 - HB2 LEU 97 far 0 85 0 - 8.5-11.9 QD1 LEU 64 - HB2 LEU 79 far 0 66 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3201 from cnoeabs.peaks (0.88, 1.60, 41.43 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 69 100 70 100 1.8-5.7 10178=83, 10179/3.0=47...(31) QG2 ILE 101 - HB2 LEU 97 poor 20 100 20 - 3.4-6.7 QG2 VAL 80 - HB2 LEU 79 far 7 66 10 - 3.5-5.1 QD1 LEU 64 - HB2 LEU 97 far 4 81 5 - 3.7-8.0 QG2 ILE 83 - HB2 LEU 79 far 0 45 0 - 7.0-7.7 QG1 VAL 63 - HB2 LEU 97 far 0 68 0 - 7.6-10.8 QG2 ILE 56 - HB2 LEU 97 far 0 92 0 - 8.5-11.9 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 8.8-9.9 QD1 LEU 64 - HB2 LEU 79 far 0 53 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3202 from cnoeabs.peaks (7.65, 1.26, 41.43 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.1-2.6 7157=100, 7156/1.8=93...(22) H LYS 93 + HB3 LEU 97 OK 40 57 75 93 4.0-7.8 4.4/10105=41...(15) H LEU 66 - HB3 LEU 97 far 0 95 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 3203 from cnoeabs.peaks (4.55, 1.26, 41.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 98 - HB3 LEU 97 far 0 100 0 - 5.3-6.1 HA MET 59 - HB3 LEU 97 far 0 99 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 3204 from cnoeabs.peaks (1.60, 1.26, 41.43 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 108 - HB3 LEU 97 far 0 100 0 - 4.9-7.2 HB3 LEU 64 - HB3 LEU 97 far 0 97 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 3205 from cnoeabs.peaks (1.26, 1.26, 41.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 97 + HB3 LEU 97 OK 100 100 - 100 Peak 3206 from cnoeabs.peaks (1.68, 1.26, 41.43 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 95 + HB3 LEU 97 OK 20 85 25 96 3.9-6.3 3.1/10096=36...(36) HB2 LEU 95 - HB3 LEU 97 poor 17 87 20 - 4.2-6.4 HD2 LYS 93 - HB3 LEU 97 far 0 99 0 - 5.8-11.3 HB2 MET 68 - HB3 LEU 97 far 0 78 0 - 7.0-9.1 HG2 ARG 89 - HB3 LEU 97 far 0 87 0 - 8.4-12.4 HB ILE 58 - HB3 LEU 97 far 0 89 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3207 from cnoeabs.peaks (0.85, 1.26, 41.43 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 64 - HB3 LEU 97 far 14 95 15 - 4.1-7.8 QG2 ILE 56 - HB3 LEU 97 far 0 85 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (0.88, 1.26, 41.43 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.2-2.9 3.2=100 QD1 ILE 101 + HB3 LEU 97 OK 39 100 40 98 2.7-6.9 10178/1.8=67...(23) QD1 LEU 64 - HB3 LEU 97 far 4 81 5 - 4.1-7.8 QG2 ILE 101 - HB3 LEU 97 far 0 100 0 - 4.5-7.4 QG1 VAL 63 - HB3 LEU 97 far 0 68 0 - 7.3-11.3 QG2 ILE 56 - HB3 LEU 97 far 0 92 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (7.65, 1.68, 26.52 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 97 + HG LEU 97 OK 100 100 100 100 2.4-4.5 7159/2.1=78, 7160/2.1=78...(21) H LEU 66 + HG LEU 26 OK 47 81 60 97 2.5-4.9 10875/2.1=72...(16) H LYS 93 - HG LEU 97 far 0 57 0 - 4.9-7.6 H LEU 66 - HG LEU 97 far 0 95 0 - 7.2-13.3 H LEU 97 - HG LEU 26 far 0 90 0 - 10.0-14.1 Violated in 1 structures by 0.02 A. Peak 3210 from cnoeabs.peaks (4.55, 1.68, 26.52 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HG LEU 97 OK 100 100 100 100 3.4-4.3 4.3=100 HA MET 59 - HG LEU 97 far 10 99 10 - 5.2-8.2 HA PRO 98 - HG LEU 97 far 5 100 5 - 4.3-7.3 HA GLU 28 - HG LEU 26 far 0 89 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 3211 from cnoeabs.peaks (1.60, 1.68, 26.52 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 108 - HG LEU 97 far 15 100 15 - 4.4-6.5 HB3 LEU 64 - HG LEU 97 far 5 97 5 - 4.3-10.1 HB3 LEU 64 - HG LEU 26 far 0 84 0 - 6.5-8.4 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 9.2-11.2 HG3 LYS 36 - HG LEU 26 far 0 82 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (1.26, 1.68, 26.52 ppm; 4.14 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 104 + HG LEU 97 OK 21 73 40 72 2.8-6.8 3226/2.1=22, 9201/3.0=20...(10) HG12 ILE 101 - HG LEU 97 poor 14 68 20 - 4.3-10.5 QG2 THR 99 - HG LEU 97 far 0 100 0 - 6.3-9.5 HG12 ILE 58 - HG LEU 26 far 0 51 0 - 7.9-10.9 QG2 THR 102 - HG LEU 97 far 0 97 0 - 9.1-13.1 HG3 LYS 61 - HG LEU 97 far 0 100 0 - 9.3-13.0 HG2 LYS 61 - HG LEU 97 far 0 99 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (1.68, 1.68, 26.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 97 + HG LEU 97 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 89 89 - 100 Peak 3214 from cnoeabs.peaks (0.85, 1.68, 26.52 ppm; 3.08 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 26 OK 48 71 75 91 2.1-5.5 3.1/10597=28, ~10595=19...(29) QD1 LEU 64 + HG LEU 97 OK 24 95 50 51 2.6-6.8 3228/2.1=13, ~1842=6...(19) QD1 LEU 64 - HG LEU 26 far 0 81 0 - 5.2-7.5 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 7.5-13.7 QG2 ILE 56 - HG LEU 97 far 0 85 0 - 7.7-12.0 HB3 LEU 42 - HG LEU 26 far 0 64 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (0.88, 1.68, 26.52 ppm; 3.13 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 26 OK 55 78 75 94 2.1-5.5 3.1/10597=29, ~10595=20...(32) QD1 LEU 64 - HG LEU 97 poor 18 81 50 45 2.6-6.8 ~1842=6, ~1822=5...(18) QD1 ILE 101 - HG LEU 97 far 15 100 15 - 2.3-8.0 QG1 VAL 63 - HG LEU 26 far 3 55 5 - 3.5-5.8 QG2 ILE 101 - HG LEU 97 far 0 100 0 - 4.6-7.9 QD1 LEU 64 - HG LEU 26 far 0 67 0 - 5.2-7.5 QG1 VAL 53 - HG LEU 26 far 0 58 0 - 5.5-8.6 QG1 VAL 63 - HG LEU 97 far 0 68 0 - 7.3-12.0 QG2 ILE 56 - HG LEU 97 far 0 92 0 - 7.7-12.0 HB3 LEU 42 - HG LEU 26 far 0 82 0 - 7.8-10.1 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (7.65, 0.85, 22.50 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-3.8 7159=100, 7160/2.1=70...(20) H LEU 66 + QD1 LEU 64 OK 64 73 100 87 2.9-4.2 9847/2.1=30, 4.4/6627=28...(9) H LYS 93 - QD2 LEU 97 far 0 57 0 - 4.5-6.8 H LEU 97 - QD1 LEU 64 far 0 82 0 - 4.7-7.1 H LEU 66 - QD2 LEU 97 far 0 95 0 - 6.5-12.0 H LYS 93 - QD1 LEU 64 far 0 40 0 - 7.2-8.7 Violated in 1 structures by 0.00 A. Peak 3217 from cnoeabs.peaks (4.55, 0.85, 22.50 ppm; 2.73 A): 1 out of 6 assignments used, quality = 0.99: * HA LEU 97 + QD2 LEU 97 OK 99 100 100 99 1.7-3.4 3193=52, 3.0/3219=40...(26) HA PRO 98 - QD2 LEU 97 far 15 100 15 - 3.3-5.7 HA MET 59 - QD2 LEU 97 far 0 99 0 - 4.4-6.7 HA LEU 97 - QD1 LEU 64 far 0 82 0 - 5.0-7.9 HA MET 59 - QD1 LEU 64 far 0 79 0 - 5.9-7.3 HA PRO 98 - QD1 LEU 64 far 0 81 0 - 8.3-11.5 Violated in 3 structures by 0.09 A. Peak 3218 from cnoeabs.peaks (1.60, 0.85, 22.50 ppm; 3.24 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 64 + QD1 LEU 64 OK 76 76 100 100 3.1-3.2 3.2=100 HB3 LEU 64 - QD2 LEU 97 poor 19 97 20 - 3.3-8.8 HB2 LEU 97 - QD1 LEU 64 far 4 82 5 - 3.7-8.0 HG LEU 108 - QD1 LEU 64 far 4 82 5 - 4.1-5.2 HG LEU 108 - QD2 LEU 97 far 0 100 0 - 4.4-6.5 HD2 LYS 61 - QD2 LEU 97 far 0 96 0 - 7.1-10.6 HD3 LYS 61 - QD2 LEU 97 far 0 96 0 - 7.4-10.7 HG3 ARG 109 - QD1 LEU 64 far 0 47 0 - 8.3-10.8 HB2 LEU 79 - QD1 LEU 64 far 0 77 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3219 from cnoeabs.peaks (1.26, 0.85, 22.50 ppm; 2.95 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.4-3.2 3.1=83, 3226/2.1=58...(17) HG12 ILE 101 - QD2 LEU 97 poor 17 68 25 - 3.3-8.0 QB ALA 104 - QD2 LEU 97 far 11 73 15 - 2.3-6.2 HB3 LEU 97 - QD1 LEU 64 far 0 82 0 - 4.1-7.8 QG2 THR 99 - QD2 LEU 97 far 0 100 0 - 4.3-8.0 QB ALA 104 - QD1 LEU 64 far 0 53 0 - 5.7-7.4 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 6.0-9.4 HG12 ILE 101 - QD1 LEU 64 far 0 49 0 - 6.9-10.8 HG2 LYS 61 - QD2 LEU 97 far 0 99 0 - 7.1-10.8 QG2 THR 102 - QD2 LEU 97 far 0 97 0 - 7.1-10.8 HG12 ILE 58 - QD2 LEU 97 far 0 63 0 - 7.4-11.8 HG12 ILE 58 - QD1 LEU 64 far 0 45 0 - 7.8-9.4 QG2 THR 99 - QD1 LEU 64 far 0 82 0 - 8.8-12.7 Violated in 18 structures by 0.11 A. Peak 3220 from cnoeabs.peaks (1.68, 0.85, 22.50 ppm; 2.65 A): 3 out of 17 assignments used, quality = 1.00: * HG LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 + QD2 LEU 97 OK 42 85 60 82 2.7-6.9 3.9/10137=16...(32) HB2 LEU 95 + QD2 LEU 97 OK 21 87 30 82 1.9-8.1 3.9/10137=16, 3130/2.1=9...(30) HG LEU 97 - QD1 LEU 64 poor 8 82 25 38 2.6-6.8 2.1/3228=10, 3214=9...(12) HB2 LEU 95 - QD1 LEU 64 far 0 65 0 - 3.6-5.7 HB3 LEU 95 - QD1 LEU 64 far 0 63 0 - 3.7-5.4 HD2 LYS 93 - QD2 LEU 97 far 0 99 0 - 4.4-9.6 HB2 MET 68 - QD1 LEU 64 far 0 57 0 - 4.8-5.5 HG LEU 26 - QD1 LEU 64 far 0 81 0 - 5.2-7.5 HB2 MET 68 - QD2 LEU 97 far 0 78 0 - 6.1-10.1 HB VAL 71 - QD1 LEU 64 far 0 65 0 - 7.1-7.8 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 7.2-11.5 HB ILE 58 - QD2 LEU 97 far 0 89 0 - 7.3-10.8 HG LEU 26 - QD2 LEU 97 far 0 100 0 - 7.5-13.7 HB ILE 58 - QD1 LEU 64 far 0 67 0 - 8.3-9.2 HD2 LYS 93 - QD1 LEU 64 far 0 80 0 - 9.0-12.1 HB VAL 71 - QD2 LEU 97 far 0 87 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3221 from cnoeabs.peaks (0.85, 0.85, 22.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 97 + QD2 LEU 97 OK 100 100 - 100 QD1 LEU 64 + QD1 LEU 64 OK 73 73 - 100 Peak 3222 from cnoeabs.peaks (0.88, 0.85, 22.50 ppm; 2.50 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 101 + QD2 LEU 97 OK 26 100 30 87 1.8-5.9 10177/11006=30...(16) QD1 LEU 97 - QD1 LEU 64 poor 19 82 50 46 2.0-5.9 3228=17, 2.1/3214=6...(15) QD1 LEU 64 - QD2 LEU 97 poor 8 81 30 31 2.8-6.6 3.2/1822=7, 3.9/1814=6...(11) QG2 ILE 101 - QD2 LEU 97 far 0 100 0 - 4.1-6.3 QG2 ILE 56 - QD1 LEU 64 far 0 70 0 - 4.3-5.8 QG1 VAL 63 - QD2 LEU 97 far 0 68 0 - 5.0-9.9 QD1 ILE 101 - QD1 LEU 64 far 0 81 0 - 5.3-8.7 QG2 ILE 56 - QD2 LEU 97 far 0 92 0 - 5.7-10.3 QG1 VAL 63 - QD1 LEU 64 far 0 49 0 - 5.8-6.5 QG2 ILE 101 - QD1 LEU 64 far 0 82 0 - 6.6-8.1 QG1 VAL 53 - QD1 LEU 64 far 0 51 0 - 7.3-8.7 QG1 VAL 53 - QD2 LEU 97 far 0 71 0 - 9.4-13.5 HB3 LEU 42 - QD1 LEU 64 far 0 74 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (7.65, 0.88, 26.03 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.8-4.3 7160=100, 7159/2.1=72...(19) H LYS 93 - QD1 LEU 97 far 6 57 10 - 3.5-6.5 H LEU 66 - QD1 LEU 97 far 0 95 0 - 6.6-11.0 Violated in 18 structures by 0.43 A. Peak 3224 from cnoeabs.peaks (4.55, 0.88, 26.03 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.1-4.1 3.7=100 HA MET 59 + QD1 LEU 97 OK 48 99 50 98 3.8-7.2 4.6/9129=39...(23) HA PRO 98 - QD1 LEU 97 far 0 100 0 - 4.8-6.4 Violated in 1 structures by 0.01 A. Peak 3225 from cnoeabs.peaks (1.60, 0.88, 26.03 ppm; 3.05 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=88, 1.8/3226=68...(22) HG LEU 108 + QD1 LEU 97 OK 49 100 90 54 2.5-6.4 9026/9027=21...(12) HB3 LEU 64 - QD1 LEU 97 poor 18 97 25 73 2.8-8.9 ~1822=10, 3.2/3228=9...(29) HG3 ARG 109 - QD1 LEU 97 far 0 65 0 - 7.5-12.3 HD2 LYS 61 - QD1 LEU 97 far 0 96 0 - 8.1-11.6 HD3 LYS 61 - QD1 LEU 97 far 0 96 0 - 8.4-11.5 HB2 LEU 87 - QD1 LEU 97 far 0 97 0 - 9.9-12.1 Violated in 2 structures by 0.01 A. Peak 3226 from cnoeabs.peaks (1.26, 0.88, 26.03 ppm; 3.04 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.2-2.9 3.2=86, 3219/2.1=64...(21) QB ALA 104 + QD1 LEU 97 OK 38 73 60 87 1.8-4.7 9197/9027=35...(16) HG12 ILE 101 + QD1 LEU 97 OK 21 68 35 87 2.0-8.1 3.0/10132=33, ~10179=26...(21) QG2 THR 99 - QD1 LEU 97 far 0 100 0 - 5.4-7.8 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 6.5-9.9 QG2 THR 102 - QD1 LEU 97 far 0 97 0 - 7.2-10.1 HG2 LYS 61 - QD1 LEU 97 far 0 99 0 - 7.4-10.5 HG12 ILE 58 - QD1 LEU 97 far 0 63 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (1.68, 0.88, 26.03 ppm; 2.73 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 - QD1 LEU 97 far 4 87 5 - 2.5-6.5 HB3 LEU 95 - QD1 LEU 97 far 4 85 5 - 2.0-6.5 HD2 LYS 93 - QD1 LEU 97 far 0 99 0 - 4.9-9.6 HB2 MET 68 - QD1 LEU 97 far 0 78 0 - 5.7-8.5 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 5.8-10.1 HB ILE 58 - QD1 LEU 97 far 0 89 0 - 7.3-11.2 HG LEU 26 - QD1 LEU 97 far 0 100 0 - 8.6-13.2 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (0.85, 0.88, 26.03 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 64 + QD1 LEU 97 OK 20 95 50 43 2.0-5.9 3222=12, 3214/2.1=6...(15) QG2 ILE 56 - QD1 LEU 97 far 0 85 0 - 6.0-10.2 QG2 ILE 83 - QD1 LEU 97 far 0 98 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3229 from cnoeabs.peaks (0.88, 0.88, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 97 + QD1 LEU 97 OK 100 100 - 100 Peak 3230 from cnoeabs.peaks (4.55, 3.42, 50.25 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.0-2.6 3231=96, 3233/1.8=70...(21) HA PRO 98 + HD2 PRO 98 OK 99 100 100 100 4.1-4.1 3.6=96, 3232/1.8=36...(11) HA MET 59 - HD2 PRO 98 far 5 99 5 - 4.2-7.5 Violated in 0 structures by 0.00 A. Peak 3231 from cnoeabs.peaks (3.42, 4.55, 52.55 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA LEU 97 OK 100 100 100 100 2.0-2.6 3.8=88, 1.8/3233=72...(22) Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (4.55, 3.90, 50.25 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.4 3233=92, 3231/1.8=70...(20) HA PRO 98 + HD3 PRO 98 OK 99 100 100 99 3.6-3.6 3.6=94, 3230/1.8=36...(9) HA MET 59 - HD3 PRO 98 far 5 99 5 - 2.8-8.9 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (3.90, 4.55, 52.55 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA LEU 97 OK 100 100 100 100 2.3-2.4 3.8=90, 1.8/3231=74...(21) Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (4.55, 3.42, 50.25 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.0-2.6 3231=95, 3233/1.8=70...(21) * HA PRO 98 + HD2 PRO 98 OK 100 100 100 100 4.1-4.1 3.6=96, 3242/1.8=36...(11) HA MET 59 - HD2 PRO 98 far 5 95 5 - 4.2-7.5 Violated in 0 structures by 0.00 A. Peak 3235 from cnoeabs.peaks (2.35, 3.42, 50.25 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (1.95, 3.42, 50.25 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLN 62 - HD2 PRO 98 far 0 71 0 - 5.7-9.4 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 7.0-10.3 HG2 PRO 12 - HD2 PRO 98 far 0 71 0 - 8.6-24.9 HG3 PRO 12 - HD2 PRO 98 far 0 63 0 - 9.7-25.8 Violated in 20 structures by 0.22 A. Peak 3237 from cnoeabs.peaks (2.04, 3.42, 50.25 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.7 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 76 0 - 6.1-9.7 HB3 LYS 61 - HD2 PRO 98 far 0 63 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 3238 from cnoeabs.peaks (2.06, 3.42, 50.25 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.7 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 97 0 - 6.1-9.7 HB3 LYS 61 - HD2 PRO 98 far 0 90 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (3.42, 3.42, 50.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 3240 from cnoeabs.peaks (3.90, 3.42, 50.25 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (4.55, 3.90, 50.25 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.4 3233=91, 3231/1.8=70...(20) * HA PRO 98 + HD3 PRO 98 OK 99 100 100 99 3.6-3.6 3.6=94, 3234/1.8=36...(9) HA MET 59 - HD3 PRO 98 far 5 95 5 - 2.8-8.9 HA HIS 14 - HD3 PRO 98 far 0 57 0 - 9.3-20.6 Violated in 0 structures by 0.00 A. Peak 3243 from cnoeabs.peaks (2.35, 3.90, 50.25 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 MET 11 - HD3 PRO 98 far 0 63 0 - 9.1-27.2 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (1.95, 3.90, 50.25 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLN 62 - HD3 PRO 98 far 4 71 5 - 4.9-8.6 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.3-9.1 HG2 PRO 12 - HD3 PRO 98 far 0 71 0 - 6.9-25.3 HG3 PRO 12 - HD3 PRO 98 far 0 63 0 - 8.0-26.3 Violated in 0 structures by 0.00 A. Peak 3245 from cnoeabs.peaks (2.04, 3.90, 50.25 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 76 0 - 5.3-8.4 HB3 LYS 61 - HD3 PRO 98 far 0 63 0 - 5.9-9.7 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (2.06, 3.90, 50.25 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 97 0 - 5.3-8.4 HB3 LYS 61 - HD3 PRO 98 far 0 90 0 - 5.9-9.7 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (3.42, 3.90, 50.25 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3248 from cnoeabs.peaks (3.90, 3.90, 50.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 Peak 3250 from cnoeabs.peaks (4.55, 4.55, 62.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 3251 from cnoeabs.peaks (2.35, 4.55, 62.62 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (1.95, 4.55, 62.62 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 62 - HA PRO 98 far 0 71 0 - 7.4-11.9 HB2 LYS 61 - HA PRO 98 far 0 99 0 - 7.7-12.3 HG2 PRO 12 - HA PRO 98 far 0 71 0 - 8.6-28.8 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 9.3-13.7 HG3 PRO 12 - HA PRO 98 far 0 63 0 - 9.6-29.8 Violated in 0 structures by 0.00 A. Peak 3253 from cnoeabs.peaks (2.04, 4.55, 62.62 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-4.0 3.8=100 HB3 LYS 61 - HA PRO 98 far 0 63 0 - 6.3-13.2 HB3 GLN 62 - HA PRO 98 far 0 76 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (2.06, 4.55, 62.62 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=97, 2.3/3242=36...(10) HG2 PRO 98 + HA PRO 98 OK 95 96 100 100 3.9-4.0 3.8=97, 2.3/3242=36...(12) HB3 LYS 61 - HA PRO 98 far 0 90 0 - 6.3-13.2 HB3 GLN 62 - HA PRO 98 far 0 97 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 3255 from cnoeabs.peaks (3.42, 4.55, 62.62 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (3.90, 4.55, 62.62 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3257 from cnoeabs.peaks (8.31, 4.55, 62.62 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HA PRO 98 OK 100 100 100 100 2.2-3.4 7162=100, 3265/2.3=41...(13) Violated in 3 structures by 0.03 A. Peak 3258 from cnoeabs.peaks (4.55, 2.35, 32.00 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 97 - HB2 PRO 98 far 0 100 0 - 4.8-5.7 HA MET 59 - HB2 PRO 98 far 0 95 0 - 5.4-11.3 Violated in 0 structures by 0.00 A. Peak 3259 from cnoeabs.peaks (2.35, 2.35, 32.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 3260 from cnoeabs.peaks (1.95, 2.35, 32.00 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 62 - HB2 PRO 98 far 0 71 0 - 6.1-11.4 HB2 LYS 61 - HB2 PRO 98 far 0 99 0 - 6.4-10.6 HG2 PRO 12 - HB2 PRO 98 far 0 71 0 - 7.8-27.7 HG3 PRO 12 - HB2 PRO 98 far 0 63 0 - 8.5-28.5 Violated in 0 structures by 0.00 A. Peak 3261 from cnoeabs.peaks (2.04, 2.35, 32.00 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 0 76 0 - 6.7-11.1 HB3 LYS 61 - HB2 PRO 98 far 0 63 0 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (2.06, 2.35, 32.00 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 0 97 0 - 6.7-11.1 HB3 LYS 61 - HB2 PRO 98 far 0 90 0 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (3.42, 2.35, 32.00 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 3 structures by 0.02 A. Peak 3264 from cnoeabs.peaks (3.90, 2.35, 32.00 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3265 from cnoeabs.peaks (8.31, 2.35, 32.00 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H THR 99 + HB2 PRO 98 OK 100 100 100 100 3.1-4.6 7163=94, 7162/2.3=86...(15) H LEU 64 - HB2 PRO 98 far 0 76 0 - 9.4-14.7 Violated in 9 structures by 0.17 A. Peak 3266 from cnoeabs.peaks (4.55, 1.95, 32.00 ppm; 3.08 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA MET 59 - HB3 PRO 98 far 0 95 0 - 4.1-11.0 HA LEU 97 - HB3 PRO 98 far 0 100 0 - 4.9-5.6 HA HIS 14 - HB3 MET 11 far 0 44 0 - 7.8-11.5 HA HIS 14 - HB3 PRO 98 far 0 57 0 - 8.5-23.7 HA HIS 14 - HB3 PRO 52 far 0 39 0 - 9.3-26.9 HA GLU 28 - HB2 LYS 34 far 0 81 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3267 from cnoeabs.peaks (2.35, 1.95, 32.00 ppm; 2.51 A): 3 out of 8 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 11 + HB3 MET 11 OK 43 49 100 89 2.2-3.0 3.0=59, 3.3/29=18...(14) HB2 GLN 47 + HB3 PRO 52 OK 31 74 50 85 3.1-4.0 ~10674=13, ~10472=13...(25) HG3 MET 11 - HB3 PRO 52 far 2 43 5 - 3.1-33.2 HB3 GLN 47 - HB3 PRO 52 far 0 74 0 - 3.6-5.6 HB2 GLN 47 - HB3 MET 11 far 0 81 0 - 5.1-34.1 HB3 GLN 47 - HB3 MET 11 far 0 81 0 - 6.0-35.2 HG3 MET 11 - HB3 PRO 98 far 0 63 0 - 8.3-29.7 Violated in 0 structures by 0.00 A. Peak 3268 from cnoeabs.peaks (1.95, 1.95, 32.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 81 81 - 100 HB2 LYS 34 + HB2 LYS 34 OK 73 73 - 100 HB3 PRO 52 + HB3 PRO 52 OK 70 70 - 100 Peak 3269 from cnoeabs.peaks (2.04, 1.95, 32.00 ppm; 4.11 A): 5 out of 14 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 76 76 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 71 73 100 97 3.9-4.1 2.8/6176=66, ~6179=30...(13) HB3 LYS 34 + HB2 LYS 34 OK 70 70 100 100 1.8-1.8 1.8=100 HB2 PRO 52 - HB3 MET 11 far 0 83 0 - 5.2-34.0 HB3 GLN 62 - HB3 PRO 98 far 0 76 0 - 5.6-12.0 HB3 LYS 61 - HB3 MET 11 far 0 49 0 - 5.9-27.6 HB3 LYS 61 - HB3 PRO 98 far 0 63 0 - 6.0-12.1 HB2 PRO 33 - HB2 LYS 34 far 0 79 0 - 7.0-7.3 HB3 GLN 62 - HB3 MET 11 far 0 60 0 - 7.7-25.3 HG2 PRO 98 - HB3 MET 11 far 0 88 0 - 9.0-28.9 HG3 PRO 98 - HB3 MET 11 far 0 80 0 - 9.4-28.8 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3270 from cnoeabs.peaks (2.06, 1.95, 32.00 ppm; 3.41 A): 5 out of 14 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 71 81 100 88 3.9-4.1 2.8/6176=48, ~6179=19...(12) HB3 LYS 34 + HB2 LYS 34 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 PRO 52 - HB3 MET 11 far 0 87 0 - 5.2-34.0 HB3 GLN 62 - HB3 PRO 98 far 0 97 0 - 5.6-12.0 HB3 LYS 61 - HB3 MET 11 far 0 74 0 - 5.9-27.6 HB3 LYS 61 - HB3 PRO 98 far 0 90 0 - 6.0-12.1 HB2 PRO 33 - HB2 LYS 34 far 0 64 0 - 7.0-7.3 HB3 GLN 62 - HB3 MET 11 far 0 81 0 - 7.7-25.3 HG2 PRO 98 - HB3 MET 11 far 0 80 0 - 9.0-28.9 HG3 PRO 98 - HB3 MET 11 far 0 88 0 - 9.4-28.8 HD2 ARG 49 - HB3 PRO 52 far 0 71 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (3.42, 1.95, 32.00 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 17 structures by 0.02 A. Peak 3272 from cnoeabs.peaks (3.90, 1.95, 32.00 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 36 - HB2 LYS 34 far 0 44 0 - 7.5-8.0 HA MET 46 - HB3 PRO 52 far 0 80 0 - 7.8-9.2 Violated in 17 structures by 0.11 A. Peak 3273 from cnoeabs.peaks (8.31, 1.95, 32.00 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * H THR 99 + HB3 PRO 98 OK 100 100 100 100 1.7-4.3 4.2=92, 7162/2.3=89...(11) H THR 18 - HB3 MET 11 far 0 81 0 - 7.6-16.8 H VAL 71 - HB2 LYS 34 far 0 67 0 - 8.0-11.1 H LEU 64 - HB3 PRO 98 far 0 76 0 - 9.0-15.0 Violated in 3 structures by 0.02 A. Peak 3274 from cnoeabs.peaks (4.55, 2.04, 27.30 ppm; 3.72 A): 4 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=90, 3254/1.8=36...(12) HA LEU 97 + HG2 PRO 98 OK 95 100 95 100 4.2-4.7 3231/2.3=68, 3233/2.3=67...(25) HA LEU 97 + HG3 PRO 98 OK 85 86 100 100 4.3-4.6 3231/2.3=68, 3233/2.3=67...(25) HA PRO 98 + HG3 PRO 98 OK 85 87 100 98 3.9-4.0 3.8=90, 3242/2.3=35...(10) HA MET 59 - HG2 PRO 98 far 9 95 10 - 3.1-8.8 HA MET 59 - HG3 PRO 98 far 4 78 5 - 4.5-9.5 HA HIS 14 - HG2 PRO 98 far 0 57 0 - 9.4-21.6 HA HIS 14 - HG3 PRO 98 far 0 44 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (2.35, 2.04, 27.30 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 48 0 - 8.4-27.4 HG3 MET 11 - HG2 PRO 98 far 0 63 0 - 9.0-27.5 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.95, 2.04, 27.30 ppm; 4.11 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HG3 PRO 98 far 3 55 5 - 4.5-10.3 HB2 LYS 61 - HG3 PRO 98 far 0 85 0 - 5.5-10.1 HB2 GLN 62 - HG2 PRO 98 far 0 71 0 - 6.1-10.5 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 6.5-10.2 HG2 PRO 12 - HG3 PRO 98 far 0 55 0 - 8.0-25.5 HG3 PRO 12 - HG3 PRO 98 far 0 48 0 - 8.7-26.3 HB3 MET 11 - HG2 PRO 98 far 0 97 0 - 9.0-28.9 HB3 MET 11 - HG3 PRO 98 far 0 80 0 - 9.4-28.8 HG2 PRO 12 - HG2 PRO 98 far 0 71 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 3277 from cnoeabs.peaks (2.04, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 79 79 - 100 Peak 3278 from cnoeabs.peaks (2.06, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG2 PRO 98 OK 96 96 - 100 HG3 PRO 98 + HG3 PRO 98 OK 87 87 - 100 Reference assignment not found: HG3 PRO 98 - HG2 PRO 98 Peak 3279 from cnoeabs.peaks (3.42, 2.04, 27.30 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (3.90, 2.04, 27.30 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (4.55, 2.06, 27.30 ppm; 3.76 A): 4 out of 8 assignments used, quality = 1.00: HA LEU 97 + HG3 PRO 98 OK 100 100 100 100 4.3-4.6 3231/2.3=69, 3233/2.3=69...(24) * HA PRO 98 + HG3 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=93, 3242/2.3=36...(10) HA PRO 98 + HG2 PRO 98 OK 86 87 100 99 3.9-4.0 3.8=93, 3254/1.8=37...(12) HA LEU 97 + HG2 PRO 98 OK 81 86 95 100 4.2-4.7 3231/2.3=69, 3233/2.3=69...(25) HA MET 59 - HG2 PRO 98 far 8 78 10 - 3.1-8.8 HA MET 59 - HG3 PRO 98 far 5 95 5 - 4.5-9.5 HA HIS 14 - HG2 PRO 98 far 0 44 0 - 9.4-21.6 HA HIS 14 - HG3 PRO 98 far 0 57 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (2.35, 2.06, 27.30 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 63 0 - 8.4-27.4 HG3 MET 11 - HG2 PRO 98 far 0 48 0 - 9.0-27.5 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (1.95, 2.06, 27.30 ppm; 3.12 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HG3 PRO 98 far 0 71 0 - 4.5-10.3 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 5.5-10.1 HB2 GLN 62 - HG2 PRO 98 far 0 55 0 - 6.1-10.5 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 6.5-10.2 HG2 PRO 12 - HG3 PRO 98 far 0 71 0 - 8.0-25.5 HG3 PRO 12 - HG3 PRO 98 far 0 63 0 - 8.7-26.3 HB3 MET 11 - HG2 PRO 98 far 0 80 0 - 9.0-28.9 HB3 MET 11 - HG3 PRO 98 far 0 97 0 - 9.4-28.8 HG2 PRO 12 - HG2 PRO 98 far 0 55 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 3285 from cnoeabs.peaks (2.04, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 PRO 98 + HG3 PRO 98 OK 96 96 - 100 HG2 PRO 98 + HG2 PRO 98 OK 87 87 - 100 Reference assignment not found: HG2 PRO 98 - HG3 PRO 98 Peak 3286 from cnoeabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 79 79 - 100 Peak 3287 from cnoeabs.peaks (3.42, 2.06, 27.30 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (3.90, 2.06, 27.30 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (8.31, 4.10, 62.91 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HA THR 99 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3291 from cnoeabs.peaks (4.10, 4.10, 62.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 99 + HA THR 99 OK 100 100 - 100 HA PRO 52 + HA PRO 52 OK 95 95 - 100 Peak 3292 from cnoeabs.peaks (4.27, 4.10, 62.91 ppm; 2.74 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 99 + HA THR 99 OK 100 100 100 100 2.4-2.6 3296=100, 2.1/3301=63...(14) HB THR 92 - HA THR 99 far 12 78 15 - 2.9-7.3 HA ARG 89 - HA THR 99 far 0 63 0 - 3.8-9.1 HA2 GLY 50 - HA PRO 52 far 0 96 0 - 6.3-7.6 HA ARG 49 - HA PRO 52 far 0 94 0 - 8.0-8.9 HA LEU 95 - HA THR 99 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (1.26, 4.10, 62.91 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.2-3.2 3301=100, 2.1/3292=70...(14) QB ALA 104 + HA THR 99 OK 21 78 65 42 2.3-6.7 9197/10120=22...(8) HB3 LEU 97 - HA THR 99 far 5 100 5 - 3.8-6.9 HG12 ILE 101 - HA THR 99 far 0 63 0 - 5.0-7.4 QG2 THR 102 - HA THR 99 far 0 98 0 - 8.0-10.1 HG2 LYS 61 - HA THR 99 far 0 99 0 - 9.5-15.2 HG3 LYS 61 - HA THR 99 far 0 100 0 - 9.9-14.2 Violated in 7 structures by 0.06 A. Peak 3294 from cnoeabs.peaks (7.73, 4.10, 62.91 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H SER 100 + HA THR 99 OK 100 100 100 100 2.7-3.5 3.6=100 H GLU 90 - HA THR 99 far 0 63 0 - 7.2-12.3 H GLN 62 - HA THR 99 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3295 from cnoeabs.peaks (8.31, 4.27, 68.69 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HB THR 99 OK 100 100 100 100 2.3-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 3296 from cnoeabs.peaks (4.10, 4.27, 68.69 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + HB THR 99 OK 100 100 100 100 2.4-2.6 3292=100, 3301/2.1=61...(14) HA GLU 90 - HB THR 99 far 0 68 0 - 5.5-12.5 Violated in 0 structures by 0.00 A. Peak 3297 from cnoeabs.peaks (4.27, 4.27, 68.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HB THR 99 OK 100 100 - 100 Peak 3298 from cnoeabs.peaks (1.26, 4.27, 68.69 ppm; 2.65 A): 1 out of 8 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 99 far 0 78 0 - 4.2-8.6 HB3 LEU 97 - HB THR 99 far 0 100 0 - 4.5-7.8 HG12 ILE 101 - HB THR 99 far 0 63 0 - 7.1-9.1 HG2 LYS 61 - HB THR 99 far 0 99 0 - 9.1-16.8 HG3 LYS 61 - HB THR 99 far 0 100 0 - 9.2-15.6 QG2 THR 102 - HB THR 99 far 0 98 0 - 9.8-11.8 HB3 LEU 87 - HB THR 99 far 0 68 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (8.31, 1.26, 21.65 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + QG2 THR 99 OK 100 100 100 100 2.0-3.5 7171=76, 3.0/3301=65...(11) Violated in 3 structures by 0.04 A. Peak 3301 from cnoeabs.peaks (4.10, 1.26, 21.65 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.99: * HA THR 99 + QG2 THR 99 OK 99 100 100 99 3.2-3.2 3293=92, 3292/2.1=62...(14) HA GLU 90 - QG2 THR 99 far 0 68 0 - 5.4-12.5 Violated in 20 structures by 0.43 A. Peak 3302 from cnoeabs.peaks (4.27, 1.26, 21.65 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 89 - QG2 THR 99 far 0 63 0 - 3.9-10.7 HB THR 92 - QG2 THR 99 far 0 78 0 - 4.3-9.0 HA LEU 95 - QG2 THR 99 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3303 from cnoeabs.peaks (1.26, 1.26, 21.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + QG2 THR 99 OK 100 100 - 100 Peak 3305 from cnoeabs.peaks (7.73, 4.30, 57.98 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H SER 100 + HA SER 100 OK 100 100 100 100 2.8-2.9 2.9=100 H GLN 62 - HA SER 100 far 0 100 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (4.30, 4.30, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 100 + HA SER 100 OK 100 100 - 100 Peak 3307 from cnoeabs.peaks (3.83, 4.30, 57.98 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + HA SER 100 OK 100 100 100 100 2.2-3.0 3311=100, 1.8/3308=74...(12) HA ALA 104 - HA SER 100 far 0 98 0 - 6.6-10.0 Violated in 15 structures by 0.04 A. Peak 3308 from cnoeabs.peaks (4.01, 4.30, 57.98 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 100 + HA SER 100 OK 99 100 100 99 2.2-3.0 3.0=82, 1.8/3307=71...(10) HB2 SER 103 - HA SER 100 far 0 100 0 - 9.1-11.4 HB THR 107 - HA SER 100 far 0 100 0 - 9.4-12.6 Violated in 4 structures by 0.03 A. Peak 3309 from cnoeabs.peaks (7.43, 4.30, 57.98 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HA SER 100 OK 100 100 100 100 3.0-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3310 from cnoeabs.peaks (7.73, 3.83, 62.85 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.7 4.1=100 H GLN 62 - HB2 SER 100 far 0 100 0 - 6.7-14.2 Violated in 0 structures by 0.00 A. Peak 3311 from cnoeabs.peaks (4.30, 3.83, 62.85 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.0 3307=100, 3308/1.8=71...(12) HA ARG 89 - HB2 SER 100 far 0 98 0 - 8.4-13.7 Violated in 15 structures by 0.11 A. Peak 3312 from cnoeabs.peaks (3.83, 3.83, 62.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 100 + HB2 SER 100 OK 100 100 - 100 Peak 3313 from cnoeabs.peaks (4.01, 3.83, 62.85 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 100 + HB2 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3314 from cnoeabs.peaks (7.43, 3.83, 62.85 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HB2 SER 100 OK 100 100 100 100 3.1-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (7.73, 4.01, 62.85 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * H SER 100 + HB3 SER 100 OK 100 100 100 100 2.1-3.6 7180=86, 2.9/3308=80...(11) H GLN 62 - HA VAL 63 far 0 78 0 - 4.8-5.0 H GLN 62 - HB3 SER 100 far 0 100 0 - 8.2-15.1 H LEU 132 - HB3 SER 138 far 0 80 0 - 9.4-10.1 H SER 100 - HB2 SER 103 far 0 76 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (4.30, 4.01, 62.85 ppm; 3.07 A): 1 out of 9 assignments used, quality = 1.00: * HA SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ILE 56 - HA VAL 63 far 0 76 0 - 5.9-6.8 HA ARG 140 - HB2 SER 138 far 0 48 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 48 0 - 7.7-8.4 HA PRO 12 - HA VAL 63 far 0 54 0 - 7.8-19.9 HA ARG 140 - HB2 SER 103 far 0 45 0 - 7.9-11.6 HA ARG 89 - HB3 SER 100 far 0 98 0 - 8.3-14.6 HA SER 100 - HB2 SER 103 far 0 76 0 - 9.1-11.4 HA THR 18 - HA VAL 63 far 0 70 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (3.83, 4.01, 62.85 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB2 SER 100 + HB3 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 104 - HB2 SER 103 far 0 72 0 - 4.6-5.7 HA GLN 133 - HB3 SER 138 far 0 80 0 - 7.7-8.2 HA ALA 104 - HB3 SER 100 far 0 98 0 - 8.0-11.2 HA LEU 66 - HA VAL 63 far 0 76 0 - 8.4-9.3 HA GLN 133 - HB2 SER 138 far 0 80 0 - 8.8-9.9 HA THR 110 - HB2 SER 103 far 0 60 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (4.01, 4.01, 62.85 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 SER 100 + HB3 SER 100 OK 100 100 - 100 HB2 SER 103 + HB2 SER 103 OK 76 76 - 100 HB3 SER 138 + HB3 SER 138 OK 70 70 - 100 HB2 SER 138 + HB2 SER 138 OK 70 70 - 100 HA VAL 63 + HA VAL 63 OK 68 68 - 100 Peak 3320 from cnoeabs.peaks (7.43, 4.21, 60.96 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HA ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (4.21, 4.21, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + HA ILE 101 OK 100 100 - 100 HA PHE 45 + HA PHE 45 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 65 65 - 100 Peak 3322 from cnoeabs.peaks (1.90, 4.21, 60.96 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 LYS 48 + HA PHE 45 OK 58 65 100 89 3.2-4.4 3.8/6431=33...(11) HB2 MET 59 - HA ILE 101 far 0 87 0 - 6.2-10.4 HB2 PRO 118 - HA PHE 45 far 0 80 0 - 7.2-9.5 HB3 LYS 48 - HA PHE 43 far 0 45 0 - 7.7-9.0 HB2 PRO 118 - HA PHE 43 far 0 56 0 - 8.7-11.1 HB2 GLN 62 - HA ILE 101 far 0 71 0 - 9.3-14.2 HG2 PRO 12 - HA ILE 101 far 0 71 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (0.88, 4.21, 60.96 ppm; 3.07 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.2-3.0 3.2=88, 3.1/3361=44...(41) QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 1.9-3.9 3361=87, 2.1/3324=57...(37) QG1 VAL 53 - HA PHE 43 far 3 51 5 - 4.0-6.2 HB3 LEU 42 - HA PHE 43 far 0 66 0 - 4.4-4.9 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 4.9-8.5 QG2 ILE 56 - HA PHE 43 far 0 62 0 - 7.7-10.1 HB3 LEU 42 - HA PHE 45 far 0 91 0 - 7.8-8.3 QG1 VAL 53 - HA PHE 45 far 0 73 0 - 9.5-11.2 QD1 LEU 64 - HA ILE 101 far 0 76 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (1.23, 4.21, 60.96 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + HA ILE 101 OK 100 100 100 100 2.1-3.6 3345=100, 1.8/3353=69...(30) HG3 LYS 61 - HA ILE 101 far 0 63 0 - 5.7-11.1 QG2 THR 107 - HA ILE 101 far 0 97 0 - 5.7-8.1 QG2 THR 99 - HA ILE 101 far 0 63 0 - 6.1-7.3 HB3 LEU 97 - HA ILE 101 far 0 68 0 - 6.9-10.0 HD3 LYS 123 - HA PHE 45 far 0 93 0 - 8.4-12.5 Violated in 6 structures by 0.06 A. Peak 3325 from cnoeabs.peaks (1.49, 4.21, 60.96 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-3.6 3353=100, 1.8/3324=79...(28) HB2 GLU 122 - HA PHE 45 far 0 82 0 - 8.4-11.1 HG3 PRO 57 - HA PHE 43 far 0 41 0 - 9.6-12.3 Violated in 2 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (0.89, 4.21, 60.96 ppm; 3.07 A): 2 out of 9 assignments used, quality = 1.00: * QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 1.9-3.9 3361=87, 2.1/3324=57...(37) QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.2-3.0 3.2=88, 3.1/3361=44...(41) QG1 VAL 53 - HA PHE 43 far 3 56 5 - 4.0-6.2 HB3 LEU 42 - HA PHE 43 far 0 62 0 - 4.4-4.9 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 4.9-8.5 QG2 ILE 56 - HA PHE 43 far 0 56 0 - 7.7-10.1 HB3 LEU 42 - HA PHE 45 far 0 86 0 - 7.8-8.3 QG1 VAL 53 - HA PHE 45 far 0 80 0 - 9.5-11.2 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (8.24, 4.21, 60.96 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * H THR 102 + HA ILE 101 OK 100 100 100 100 2.1-2.3 3.6=100 H ALA 105 - HA ILE 101 far 0 97 0 - 7.2-7.8 H LEU 39 - HA PHE 43 far 0 43 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (7.43, 1.90, 37.21 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.8 7188=100, 3336/2.1=60...(28) Violated in 0 structures by 0.00 A. Peak 3329 from cnoeabs.peaks (4.21, 1.90, 37.21 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HB ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HA THR 102 - HB ILE 101 far 0 100 0 - 4.8-5.9 HB THR 102 - HB ILE 101 far 0 83 0 - 5.3-6.7 HA LYS 93 - HB ILE 101 far 0 100 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (1.90, 1.90, 37.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 101 + HB ILE 101 OK 100 100 - 100 Peak 3331 from cnoeabs.peaks (0.88, 1.90, 37.21 ppm; 2.59 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-3.2 3362=80, 3361/3.0=31...(38) QD1 LEU 97 - HB ILE 101 far 15 100 15 - 3.0-6.2 QD1 LEU 64 - HB ILE 101 far 0 76 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 3332 from cnoeabs.peaks (1.23, 1.90, 37.21 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HB ILE 101 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 97 - HB ILE 101 far 0 68 0 - 4.6-7.4 QG2 THR 107 - HB ILE 101 far 0 97 0 - 5.1-7.5 QG2 THR 99 - HB ILE 101 far 0 63 0 - 5.4-6.9 HG3 LYS 61 - HB ILE 101 far 0 63 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 3333 from cnoeabs.peaks (1.49, 1.90, 37.21 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HB ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (0.89, 1.90, 37.21 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-3.2 3362=100, 3361/3.0=41...(40) QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HB ILE 101 poor 19 100 25 76 3.0-6.2 10132=31, 9130/9025=29...(17) QD1 LEU 64 - HB ILE 101 far 0 68 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (8.24, 1.90, 37.21 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H THR 102 + HB ILE 101 OK 100 100 100 100 3.7-4.4 4.3=100 H ALA 105 + HB ILE 101 OK 97 97 100 100 4.8-6.2 3.7/9199=100...(8) Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (7.43, 0.88, 17.37 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + QG2 ILE 101 OK 100 100 100 100 3.4-3.8 4.0=85, 7188/2.1=85...(27) Violated in 1 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (4.21, 0.88, 17.37 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.2-3.0 3.2=72, 3361/3.1=38...(43) HB THR 102 + QG2 ILE 101 OK 40 83 70 70 3.0-4.8 2.1/9191=31, 3.0/9189=28...(8) HA THR 102 - QG2 ILE 101 far 15 100 15 - 3.7-4.3 HA PHE 43 - QG2 ILE 56 far 0 40 0 - 7.7-10.1 HA LYS 93 - QG2 ILE 101 far 0 100 0 - 7.7-10.7 HA PHE 67 - QG2 ILE 56 far 0 36 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 3338 from cnoeabs.peaks (1.90, 0.88, 17.37 ppm; 2.54 A): 1 out of 16 assignments used, quality = 1.00: * HB ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG2 ILE 101 far 4 87 5 - 3.3-7.6 HB2 MET 59 - QG2 ILE 56 far 0 37 0 - 5.4-8.2 HB3 GLN 111 - QG2 ILE 56 far 0 48 0 - 6.2-8.0 HB2 GLN 62 - QG2 ILE 56 far 0 28 0 - 6.5-8.6 HB3 GLN 111 - QG2 ILE 101 far 0 100 0 - 6.6-9.0 HB2 GLN 62 - QG2 ILE 101 far 0 71 0 - 6.9-11.9 HB3 LEU 69 - QG2 ILE 56 far 0 48 0 - 7.5-9.7 HB2 LYS 24 - QG2 ILE 56 far 0 49 0 - 7.6-10.2 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.7-10.8 HG3 PRO 12 - QG2 ILE 56 far 0 32 0 - 7.9-17.4 HG2 PRO 12 - QG2 ILE 56 far 0 28 0 - 8.0-16.2 HB3 LYS 93 - QG2 ILE 101 far 0 97 0 - 8.3-11.5 HB2 ARG 144 - QG2 ILE 101 far 0 60 0 - 8.4-18.9 HG2 PRO 12 - QG2 ILE 101 far 0 71 0 - 9.1-20.6 QE MET 68 - QG2 ILE 56 far 0 47 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3339 from cnoeabs.peaks (0.88, 0.88, 17.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 38 38 - 100 Peak 3340 from cnoeabs.peaks (1.23, 0.88, 17.37 ppm; 2.94 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-2.9 3.2=78, 1.8/3341=65...(39) QG2 THR 107 + QG2 ILE 101 OK 30 97 40 78 2.9-4.9 9245=28, 11044/9169=24...(15) HB3 LEU 97 - QG2 ILE 101 far 0 68 0 - 4.5-7.4 HG3 LYS 61 - QG2 ILE 101 far 0 63 0 - 5.9-10.3 QG2 THR 99 - QG2 ILE 101 far 0 63 0 - 5.9-7.3 QG2 THR 107 - QG2 ILE 56 far 0 44 0 - 6.3-7.5 HB3 LEU 97 - QG2 ILE 56 far 0 27 0 - 8.7-12.3 HG12 ILE 101 - QG2 ILE 56 far 0 49 0 - 8.7-12.8 HG3 LYS 61 - QG2 ILE 56 far 0 24 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3341 from cnoeabs.peaks (1.49, 0.88, 17.37 ppm; 3.01 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-3.2 3.2=84, 1.8/3340=54...(34) HG3 PRO 57 - QG2 ILE 56 poor 16 24 65 - 2.8-4.1 HB3 LEU 29 - QG2 ILE 56 far 0 48 0 - 6.9-10.1 HG3 PRO 57 - QG2 ILE 101 far 0 63 0 - 8.3-11.6 HD3 LYS 114 - QG2 ILE 56 far 0 48 0 - 8.6-10.9 HG13 ILE 101 - QG2 ILE 56 far 0 49 0 - 9.6-13.2 Violated in 13 structures by 0.09 A. Peak 3342 from cnoeabs.peaks (0.89, 0.88, 17.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 34 34 - 100 Reference assignment not found: QD1 ILE 101 - QG2 ILE 101 Peak 3343 from cnoeabs.peaks (8.24, 0.88, 17.37 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * H THR 102 + QG2 ILE 101 OK 100 100 100 100 1.9-3.0 4.1=88, 3.6/3337=56...(14) H ALA 105 + QG2 ILE 101 OK 67 97 70 99 4.1-5.9 7227/10181=69...(10) H GLN 25 - QG2 ILE 56 far 0 22 0 - 5.5-7.6 H LEU 39 - QG2 ILE 56 far 0 26 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (7.43, 1.23, 26.96 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.0-4.0 7191/1.8=81, 7190=78...(23) H LEU 126 - HD3 LYS 123 far 0 39 0 - 9.6-11.5 Violated in 11 structures by 0.07 A. Peak 3345 from cnoeabs.peaks (4.21, 1.23, 26.96 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-3.6 3324=100, 3353/1.8=71...(30) HB THR 102 - HG12 ILE 101 far 0 83 0 - 4.7-8.2 HA THR 102 - HG12 ILE 101 far 0 100 0 - 5.4-7.3 HA LYS 93 - HG12 ILE 101 far 0 100 0 - 7.3-13.4 HA CYS 121 - HD3 LYS 123 far 0 41 0 - 7.6-10.0 HA PHE 45 - HD3 LYS 123 far 0 72 0 - 8.4-12.5 HA PHE 67 - HD3 LYS 123 far 0 55 0 - 9.7-15.2 Violated in 6 structures by 0.04 A. Peak 3346 from cnoeabs.peaks (1.90, 1.23, 26.96 ppm; 3.22 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 59 - HG12 ILE 101 far 4 87 5 - 4.0-8.7 HB2 GLN 62 - HG12 ILE 101 far 0 71 0 - 6.4-12.5 HB2 PRO 118 - HD3 LYS 123 far 0 54 0 - 7.8-11.0 HB3 GLN 111 - HG12 ILE 101 far 0 100 0 - 7.8-12.3 HB3 LYS 93 - HG12 ILE 101 far 0 97 0 - 8.7-14.8 HG2 PRO 12 - HG12 ILE 101 far 0 71 0 - 9.3-24.9 HB3 ARG 89 - HG12 ILE 101 far 0 100 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3347 from cnoeabs.peaks (0.88, 1.23, 26.96 ppm; 2.85 A): 3 out of 7 assignments used, quality = 1.00: QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.9 3340=73, 3341/1.8=61...(37) QD1 LEU 97 + HG12 ILE 101 OK 29 100 35 84 2.0-8.1 10132/3.0=28, ~10179=22...(21) QD1 LEU 64 - HG12 ILE 101 far 0 76 0 - 6.9-10.8 HB3 LEU 42 - HD3 LYS 123 far 0 63 0 - 7.1-12.4 QG2 ILE 56 - HG12 ILE 101 far 0 89 0 - 8.7-12.8 QG1 VAL 63 - HG12 ILE 101 far 0 73 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (1.23, 1.23, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 101 + HG12 ILE 101 OK 100 100 - 100 HD3 LYS 123 + HD3 LYS 123 OK 66 66 - 100 Peak 3349 from cnoeabs.peaks (1.49, 1.23, 26.96 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 122 - HD3 LYS 123 far 6 55 10 - 2.6-7.1 HB2 LYS 123 - HD3 LYS 123 far 4 42 10 - 2.6-4.2 HG3 PRO 57 - HG12 ILE 101 far 0 63 0 - 9.0-13.7 HG LEU 126 - HD3 LYS 123 far 0 41 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (0.89, 1.23, 26.96 ppm; 2.85 A): 3 out of 7 assignments used, quality = 1.00: * QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.9 3340=73, 3341/1.8=61...(37) QD1 LEU 97 + HG12 ILE 101 OK 29 100 35 84 2.0-8.1 10132/3.0=28, ~10179=22...(21) QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 6.9-10.8 HB3 LEU 42 - HD3 LYS 123 far 0 59 0 - 7.1-12.4 QG2 ILE 56 - HG12 ILE 101 far 0 83 0 - 8.7-12.8 QG1 VAL 63 - HG12 ILE 101 far 0 81 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (7.43, 1.49, 26.96 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-3.8 7191=100, 3344/1.8=69...(22) Violated in 2 structures by 0.02 A. Peak 3353 from cnoeabs.peaks (4.21, 1.49, 26.96 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.3-3.6 3325=100, 3324/1.8=81...(28) HB THR 102 - HG13 ILE 101 far 0 83 0 - 6.4-8.2 HA THR 102 - HG13 ILE 101 far 0 100 0 - 6.5-7.2 HA LYS 93 - HG13 ILE 101 far 0 100 0 - 7.6-12.1 Violated in 1 structures by 0.00 A. Peak 3354 from cnoeabs.peaks (1.90, 1.49, 26.96 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 - HG13 ILE 101 far 0 87 0 - 4.1-8.9 HB2 GLN 62 - HG13 ILE 101 far 0 71 0 - 7.2-11.2 HB3 LYS 93 - HG13 ILE 101 far 0 97 0 - 9.1-13.7 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 9.4-12.8 HG2 PRO 12 - HG13 ILE 101 far 0 71 0 - 9.5-24.8 HB3 GLN 111 - HG13 ILE 101 far 0 100 0 - 9.6-12.8 HG3 PRO 12 - HG13 ILE 101 far 0 78 0 - 9.9-25.6 Violated in 0 structures by 0.00 A. Peak 3355 from cnoeabs.peaks (0.88, 1.49, 26.96 ppm; 2.85 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.9-3.2 3341=85, 3340/1.8=49...(32) QD1 LEU 97 + HG13 ILE 101 OK 21 100 25 84 3.0-6.8 10132/3.0=28, ~10179=22...(18) QD1 LEU 64 - HG13 ILE 101 far 0 76 0 - 7.9-10.0 QG1 VAL 63 - HG13 ILE 101 far 0 73 0 - 9.2-12.1 QG2 ILE 56 - HG13 ILE 101 far 0 89 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (1.23, 1.49, 26.96 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 97 - HG13 ILE 101 far 0 68 0 - 4.1-7.8 QG2 THR 107 - HG13 ILE 101 far 0 97 0 - 5.2-8.0 HG3 LYS 61 - HG13 ILE 101 far 0 63 0 - 5.6-10.0 QG2 THR 99 - HG13 ILE 101 far 0 63 0 - 5.7-7.3 Violated in 0 structures by 0.00 A. Peak 3357 from cnoeabs.peaks (1.49, 1.49, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HG13 ILE 101 OK 100 100 - 100 Peak 3358 from cnoeabs.peaks (0.89, 1.49, 26.96 ppm; 2.85 A): 3 out of 6 assignments used, quality = 1.00: * QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.9-3.2 3341=85, 3340/1.8=49...(32) QD1 LEU 97 + HG13 ILE 101 OK 21 100 25 84 3.0-6.8 10132/3.0=28, ~10179=22...(18) QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 7.9-10.0 QG1 VAL 63 - HG13 ILE 101 far 0 81 0 - 9.2-12.1 QG2 ILE 56 - HG13 ILE 101 far 0 83 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (7.43, 0.89, 13.44 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + QD1 ILE 101 OK 100 100 100 100 1.7-4.3 7191/2.1=81...(31) Violated in 3 structures by 0.04 A. Peak 3361 from cnoeabs.peaks (4.21, 0.89, 13.44 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 1.9-3.9 3324/2.1=66, 3353/2.1=63...(37) HB THR 102 - QD1 ILE 101 far 0 83 0 - 4.3-6.9 HA LYS 93 - QD1 ILE 101 far 0 100 0 - 5.2-10.3 HA THR 102 - QD1 ILE 101 far 0 100 0 - 5.5-6.8 Violated in 13 structures by 0.25 A. Peak 3362 from cnoeabs.peaks (1.90, 0.89, 13.44 ppm; 2.78 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.0-3.2 3.2=64, 3.0/3361=37...(41) HB2 MET 59 - QD1 ILE 101 far 13 87 15 - 3.5-6.5 HB2 GLN 62 - QD1 ILE 101 far 0 71 0 - 6.0-9.5 HB3 LYS 93 - QD1 ILE 101 far 0 97 0 - 6.4-11.4 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 7.0-10.9 HB3 GLN 111 - QD1 ILE 101 far 0 100 0 - 7.3-11.0 HG2 PRO 12 - QD1 ILE 101 far 0 71 0 - 8.3-22.3 HG3 PRO 12 - QD1 ILE 101 far 0 78 0 - 8.6-22.9 QE MET 68 - QD1 ILE 101 far 0 99 0 - 9.5-13.0 Violated in 4 structures by 0.08 A. Peak 3363 from cnoeabs.peaks (0.88, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Reference assignment not found: QG2 ILE 101 - QD1 ILE 101 Peak 3364 from cnoeabs.peaks (1.23, 0.89, 13.44 ppm; 2.61 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 97 - QD1 ILE 101 far 10 68 15 - 2.7-6.9 QG2 THR 107 - QD1 ILE 101 far 5 97 5 - 3.3-6.7 HG3 LYS 61 - QD1 ILE 101 far 0 63 0 - 4.4-8.4 QG2 THR 99 - QD1 ILE 101 far 0 63 0 - 4.4-6.6 Violated in 0 structures by 0.00 A. Peak 3365 from cnoeabs.peaks (1.49, 0.89, 13.44 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 57 - QD1 ILE 101 far 0 63 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Peak 3368 from cnoeabs.peaks (8.24, 4.21, 63.05 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H THR 102 + HA THR 102 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 105 - HA THR 102 far 0 97 0 - 5.5-7.6 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (4.21, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 102 + HA THR 102 OK 100 100 - 100 Peak 3370 from cnoeabs.peaks (4.23, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HA THR 102 + HA THR 102 OK 87 87 - 100 Reference assignment not found: HB THR 102 - HA THR 102 Peak 3371 from cnoeabs.peaks (1.27, 4.21, 63.05 ppm; 2.74 A): 1 out of 6 assignments used, quality = 0.76: * QG2 THR 102 + HA THR 102 OK 76 100 100 76 2.2-2.5 3.2=62, 10187/10186=18...(5) QB ALA 104 - HA THR 102 far 0 95 0 - 4.3-5.8 QG2 THR 99 - HA THR 102 far 0 98 0 - 7.5-8.9 HG3 LYS 61 - HA THR 102 far 0 98 0 - 8.5-14.7 HG2 LYS 61 - HA THR 102 far 0 100 0 - 8.7-15.2 HB3 LEU 97 - HA THR 102 far 0 97 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3372 from cnoeabs.peaks (8.40, 4.21, 63.05 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + HA THR 102 OK 100 100 100 100 2.2-3.6 3.6=100 H LYS 61 - HA THR 102 far 0 68 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 3373 from cnoeabs.peaks (8.24, 4.23, 69.08 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H THR 102 + HB THR 102 OK 100 100 100 100 2.4-3.0 3.9=100 H ALA 105 - HB THR 102 far 0 97 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 3374 from cnoeabs.peaks (4.21, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HB THR 102 + HB THR 102 OK 87 87 - 100 Reference assignment not found: HA THR 102 - HB THR 102 Peak 3375 from cnoeabs.peaks (4.23, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 102 + HB THR 102 OK 100 100 - 100 Peak 3376 from cnoeabs.peaks (1.27, 4.23, 69.08 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 102 + HB THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 102 far 0 95 0 - 6.0-6.4 HG2 LYS 61 - HB THR 102 far 0 100 0 - 6.6-14.4 HG3 LYS 61 - HB THR 102 far 0 98 0 - 6.9-15.6 QG2 THR 99 - HB THR 102 far 0 98 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3377 from cnoeabs.peaks (8.40, 4.23, 69.08 ppm; 6.78 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + HB THR 102 OK 100 100 100 100 2.4-4.5 4.6=100 H LYS 61 - HB THR 102 far 3 68 5 - 6.3-14.0 Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (8.24, 1.27, 22.25 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * H THR 102 + QG2 THR 102 OK 100 100 100 100 3.7-3.9 4.0=100 H ALA 105 - QG2 THR 102 far 0 97 0 - 5.8-7.5 H GLY 143 - QG2 THR 102 far 0 71 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 3379 from cnoeabs.peaks (4.21, 1.27, 22.25 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 102 + QG2 THR 102 OK 100 100 100 100 2.2-2.5 3371=100, 10186/10187=21...(5) HB THR 102 + QG2 THR 102 OK 87 87 100 100 2.1-2.1 2.1=100 HA ILE 101 - QG2 THR 102 far 0 100 0 - 5.3-5.5 HB THR 92 - QG2 THR 102 far 0 60 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3380 from cnoeabs.peaks (4.23, 1.27, 22.25 ppm; 2.61 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 102 + QG2 THR 102 OK 70 87 100 80 2.2-2.5 3371=70, 10186/10187=13...(5) HA ILE 101 - QG2 THR 102 far 0 83 0 - 5.3-5.5 HB THR 92 - QG2 THR 102 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (1.27, 1.27, 22.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 102 + QG2 THR 102 OK 100 100 - 100 Peak 3382 from cnoeabs.peaks (8.40, 1.27, 22.25 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + QG2 THR 102 OK 100 100 100 100 3.1-4.2 4.2=100 H LYS 61 - QG2 THR 102 far 0 68 0 - 7.2-13.2 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (8.40, 4.47, 57.87 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H SER 103 + HA SER 103 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3384 from cnoeabs.peaks (4.47, 4.47, 57.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 103 + HA SER 103 OK 100 100 - 100 HA ASP 41 + HA ASP 41 OK 67 67 - 100 Peak 3385 from cnoeabs.peaks (4.01, 4.47, 57.87 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 103 + HA SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 107 - HA SER 103 far 0 100 0 - 5.2-6.5 HA GLU 37 - HA ASP 41 far 0 67 0 - 5.5-6.0 HB3 SER 100 - HA SER 103 far 0 100 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (3.96, 4.47, 57.87 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 106 - HA SER 103 far 0 100 0 - 5.1-6.4 HA3 GLY 143 - HA SER 103 far 0 97 0 - 8.0-13.5 HA ALA 60 - HA SER 103 far 0 99 0 - 9.1-12.8 HA2 GLY 143 - HA SER 103 far 0 60 0 - 9.1-14.6 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (8.00, 4.47, 57.87 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 104 + HA SER 103 OK 100 100 100 100 2.6-3.1 3.6=100 H ARG 145 - HA SER 103 far 0 98 0 - 4.9-19.1 H GLN 47 - HA ASP 41 far 0 68 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 3388 from cnoeabs.peaks (8.40, 4.01, 62.40 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * H SER 103 + HB2 SER 103 OK 100 100 100 100 3.1-4.0 4.1=100 H LYS 61 + HA VAL 63 OK 29 38 100 78 6.5-6.7 8322/8281=55...(6) H SER 103 - HB3 SER 100 far 4 76 5 - 7.4-9.5 H LYS 61 - HB3 SER 100 far 0 45 0 - 7.7-14.1 H LYS 61 - HB2 SER 103 far 0 68 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 3389 from cnoeabs.peaks (4.47, 4.01, 62.40 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * HA SER 103 + HB2 SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 137 - HB3 SER 138 far 0 49 0 - 5.6-5.6 HA ASP 137 - HB2 SER 138 far 0 49 0 - 6.1-6.5 HA ASP 13 - HA VAL 63 far 0 41 0 - 8.8-16.2 HA SER 103 - HB3 SER 100 far 0 76 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (4.01, 4.01, 62.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HB2 SER 103 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 76 76 - 100 HA VAL 63 + HA VAL 63 OK 57 57 - 100 HB3 SER 138 + HB3 SER 138 OK 43 43 - 100 HB2 SER 138 + HB2 SER 138 OK 43 43 - 100 Peak 3391 from cnoeabs.peaks (3.96, 4.01, 62.40 ppm; 2.85 A): 1 out of 9 assignments used, quality = 1.00: * HB3 SER 103 + HB2 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HB2 SER 103 far 0 100 0 - 4.6-5.5 HA ALA 60 - HB3 SER 100 far 0 74 0 - 5.2-11.3 HA3 GLY 143 - HB2 SER 103 far 0 97 0 - 8.2-14.7 HA ALA 60 - HA VAL 63 far 0 64 0 - 8.2-8.8 HA ALA 60 - HB2 SER 103 far 0 99 0 - 8.4-12.9 HA2 GLY 143 - HB2 SER 103 far 0 60 0 - 9.6-14.5 HA LEU 29 - HA VAL 63 far 0 46 0 - 9.7-11.3 HA3 GLY 143 - HB2 SER 138 far 0 46 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (8.00, 4.01, 62.40 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * H ALA 104 + HB2 SER 103 OK 100 100 100 100 4.2-4.6 4.6=100 H ARG 140 + HB3 SER 138 OK 49 49 100 100 4.9-5.7 7815/4.0=67, 9751/1.8=51...(17) H ARG 140 + HB2 SER 138 OK 49 49 100 100 5.1-5.6 7815/4.0=67, 7816/3.0=50...(16) H ALA 104 - HB3 SER 100 poor 11 76 35 41 7.2-10.0 9193/9179=14, ~9161=14...(4) H ARG 145 - HB2 SER 103 far 5 98 5 - 5.6-20.0 H ARG 140 - HB2 SER 103 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 3393 from cnoeabs.peaks (8.40, 3.96, 62.40 ppm; 6.33 A): 1 out of 1 assignment used, quality = 1.00: * H SER 103 + HB3 SER 103 OK 100 100 100 100 2.5-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 3394 from cnoeabs.peaks (4.47, 3.96, 62.40 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + HB3 SER 103 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (4.01, 3.96, 62.40 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 103 + HB3 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB3 SER 103 far 0 100 0 - 5.1-6.9 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (3.96, 3.96, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 103 + HB3 SER 103 OK 100 100 - 100 Peak 3398 from cnoeabs.peaks (8.00, 3.84, 54.97 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 104 + HA ALA 104 OK 100 100 100 100 2.7-2.8 2.8=100 H VAL 73 - HA MET 68 far 0 86 0 - 5.9-6.4 H ARG 145 - HA ALA 104 far 0 98 0 - 9.6-23.7 Violated in 0 structures by 0.00 A. Peak 3399 from cnoeabs.peaks (3.84, 3.84, 54.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HA ALA 104 OK 100 100 - 100 HA MET 68 + HA MET 68 OK 86 86 - 100 Peak 3400 from cnoeabs.peaks (1.28, 3.84, 54.97 ppm; 2.93 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 104 + HA ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 97 - HA ALA 104 far 0 73 0 - 5.9-7.4 QG2 THR 102 - HA ALA 104 far 0 95 0 - 6.0-7.4 QG2 THR 99 - HA ALA 104 far 0 78 0 - 6.9-10.7 HB3 LEU 97 - HA MET 68 far 0 56 0 - 9.5-11.6 HG3 LYS 61 - HA ALA 104 far 0 78 0 - 9.7-13.5 HG2 LYS 61 - HA ALA 104 far 0 90 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (8.25, 3.84, 54.97 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 105 + HA ALA 104 OK 100 100 100 100 3.6-3.6 3.6=100 H THR 102 + HA ALA 104 OK 57 97 60 98 5.0-6.0 4.1/9169=75, 7204/2.1=38...(10) H ASP 32 - HA MET 68 far 0 84 0 - 8.2-10.8 H LEU 39 - HA MET 68 far 0 72 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (8.15, 3.84, 54.97 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + HA ALA 104 OK 100 100 100 100 3.3-3.9 7247=100, 3454/3403=76...(18) Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (4.02, 3.84, 54.97 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 107 + HA ALA 104 OK 100 100 100 100 2.4-3.3 3453=99, 9203/2.1=61...(14) HB2 SER 103 - HA ALA 104 far 0 100 0 - 4.6-5.7 HA LEU 69 - HA MET 68 far 0 67 0 - 4.8-4.9 HB3 SER 100 - HA ALA 104 far 0 100 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (8.00, 1.28, 18.55 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.3 2.9=100 H ARG 145 - QB ALA 104 far 0 98 0 - 8.3-19.5 Violated in 0 structures by 0.00 A. Peak 3405 from cnoeabs.peaks (3.84, 1.28, 18.55 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 100 - QB ALA 104 far 0 98 0 - 5.2-8.0 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (1.28, 1.28, 18.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 104 + QB ALA 104 OK 100 100 - 100 Peak 3407 from cnoeabs.peaks (8.25, 1.28, 18.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + QB ALA 104 OK 100 100 100 100 1.9-2.4 7227=100, 7229/9222=57...(16) H THR 102 - QB ALA 104 far 0 97 0 - 4.5-5.3 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (8.25, 3.11, 55.10 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + HA ALA 105 OK 100 100 100 100 2.8-2.8 2.9=100 H THR 102 - HA ALA 105 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (3.11, 3.11, 55.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 105 + HA ALA 105 OK 100 100 - 100 Peak 3410 from cnoeabs.peaks (1.12, 3.11, 55.10 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + HA ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3411 from cnoeabs.peaks (7.70, 3.11, 55.10 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HA ALA 105 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (0.93, 3.11, 55.10 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 108 + HA ALA 105 OK 100 100 100 100 2.5-5.0 1.8/3414=89...(15) QG2 ILE 91 - HA ALA 105 far 5 100 5 - 5.7-7.3 HB2 LEU 64 - HA ALA 105 far 0 97 0 - 9.2-10.3 Violated in 1 structures by 0.00 A. Peak 3414 from cnoeabs.peaks (1.19, 3.11, 55.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 108 + HA ALA 105 OK 100 100 100 100 2.8-5.4 10398=71, 3.2/9263=70...(15) QD1 LEU 69 - HA ALA 105 far 0 83 0 - 5.9-6.6 HB2 LEU 72 - HA ALA 105 far 0 83 0 - 9.2-10.8 Violated in 3 structures by 0.11 A. Peak 3415 from cnoeabs.peaks (8.25, 1.12, 17.85 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 105 + QB ALA 105 OK 100 100 100 100 2.0-2.2 7229=100, 7235/7237=41...(10) H THR 102 - QB ALA 105 far 0 97 0 - 7.5-8.7 H GLY 143 - QB ALA 105 far 0 93 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (3.11, 1.12, 17.85 ppm; 2.64 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 105 + QB ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PHE 106 - QB ALA 105 far 0 93 0 - 4.1-5.0 HD2 ARG 109 - QB ALA 105 far 0 100 0 - 4.9-7.9 HA LEU 79 - QB ALA 105 far 0 92 0 - 8.4-9.8 HD3 ARG 145 - QB ALA 105 far 0 99 0 - 8.8-20.8 HA VAL 80 - QB ALA 105 far 0 68 0 - 8.9-10.6 HD2 ARG 145 - QB ALA 105 far 0 99 0 - 9.0-20.9 Violated in 0 structures by 0.00 A. Peak 3417 from cnoeabs.peaks (1.12, 1.12, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + QB ALA 105 OK 100 100 - 100 Peak 3418 from cnoeabs.peaks (7.70, 1.12, 17.85 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + QB ALA 105 OK 100 100 100 100 2.3-2.8 7237=100, 7235/7229=54...(17) Violated in 0 structures by 0.00 A. Peak 3419 from cnoeabs.peaks (7.70, 3.96, 60.28 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HA PHE 106 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (3.96, 3.96, 60.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 106 + HA PHE 106 OK 100 100 - 100 Peak 3421 from cnoeabs.peaks (2.95, 3.96, 60.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HA PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (3.12, 3.96, 60.28 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 - HA PHE 106 poor 19 97 20 - 2.5-6.1 HA ALA 105 - HA PHE 106 far 0 93 0 - 4.7-4.8 HD3 ARG 145 - HA PHE 106 far 0 99 0 - 8.7-23.5 HD2 ARG 145 - HA PHE 106 far 0 99 0 - 9.6-23.6 HA VAL 80 - HA PHE 106 far 0 96 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3423 from cnoeabs.peaks (7.14, 3.96, 60.28 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HA PHE 106 OK 100 100 100 100 2.7-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 3426 from cnoeabs.peaks (8.15, 3.96, 60.28 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HA PHE 106 OK 100 100 100 100 3.4-3.5 3.6=100 H SER 138 - HA PHE 106 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (7.34, 3.96, 60.28 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HA PHE 106 OK 100 100 100 100 3.5-4.1 7281=100, 7293/3539=60...(15) Violated in 0 structures by 0.00 A. Peak 3428 from cnoeabs.peaks (1.38, 3.96, 60.28 ppm; 5.56 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 109 + HA PHE 106 OK 100 100 100 100 2.7-5.0 1.8/3539=97...(13) HG2 LYS 86 - HA PHE 106 far 0 97 0 - 7.9-11.3 HD2 LYS 114 - HA PHE 106 far 0 65 0 - 8.8-13.3 HB VAL 82 - HA PHE 106 far 0 98 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 3429 from cnoeabs.peaks (1.72, 3.96, 60.28 ppm; 5.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HA PHE 106 OK 100 100 100 100 2.6-4.3 3539=100, 1.8/3428=84...(16) HG3 ARG 140 - HA PHE 106 far 13 87 15 - 6.1-9.5 HD2 LYS 86 - HA PHE 106 far 0 81 0 - 7.7-12.1 HB3 ARG 144 - HA PHE 106 far 0 99 0 - 7.9-18.6 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (7.70, 2.95, 38.76 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.2-2.5 7239=100, 3438/1.8=77...(13) H GLU 28 + HB3 TYR 27 OK 63 67 100 94 3.0-4.0 6104/1.8=52, 4.7=46...(10) H GLU 28 - HB3 PHE 67 far 0 77 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (3.96, 2.95, 38.76 ppm; 3.56 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 103 + HB2 PHE 106 OK 99 100 100 99 2.8-4.3 10145/1.8=57, 10146=53...(12) HA LEU 29 - HB3 PHE 67 far 0 62 0 - 5.0-8.5 HA LEU 29 - HB3 TYR 27 far 0 53 0 - 7.3-8.0 HA2 GLY 143 - HB2 PHE 106 far 0 71 0 - 7.7-13.9 HA3 GLY 143 - HB2 PHE 106 far 0 93 0 - 8.1-13.5 HA LYS 86 - HB2 PHE 106 far 0 68 0 - 8.4-10.7 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (2.95, 2.95, 38.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 106 + HB2 PHE 106 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 53 53 - 100 Peak 3433 from cnoeabs.peaks (3.12, 2.95, 38.76 ppm; 2.90 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 5.3-8.6 HA ALA 105 - HB2 PHE 106 far 0 93 0 - 5.6-5.7 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 5.9-8.1 HA LEU 39 - HB3 PHE 67 far 0 59 0 - 5.9-7.6 HD3 ARG 145 - HB2 PHE 106 far 0 99 0 - 5.9-22.5 HD2 ARG 145 - HB2 PHE 106 far 0 99 0 - 6.6-22.8 HA LEU 39 - HB3 TYR 27 far 0 50 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (7.14, 2.95, 38.76 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3437 from cnoeabs.peaks (8.15, 2.95, 38.76 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + HB2 PHE 106 OK 100 100 100 100 2.9-3.9 7252=100, 7244/7239=73...(16) Violated in 2 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (7.70, 3.12, 38.76 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.7-3.0 7239/1.8=84, 4.0=62...(10) Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (3.96, 3.12, 38.76 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 74 100 75 99 2.5-5.0 10145=60, 1.8/10147=49...(13) HA2 GLY 143 - HB3 PHE 106 far 0 71 0 - 7.0-12.6 HA3 GLY 143 - HB3 PHE 106 far 0 93 0 - 7.3-12.5 HA LYS 86 - HB3 PHE 106 far 0 68 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (2.95, 3.12, 38.76 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HB3 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3441 from cnoeabs.peaks (3.12, 3.12, 38.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 106 + HB3 PHE 106 OK 100 100 - 100 Peak 3442 from cnoeabs.peaks (7.14, 3.12, 38.76 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-2.6 2.5=100 Violated in 0 structures by 0.00 A. Peak 3445 from cnoeabs.peaks (8.15, 3.12, 38.76 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HB3 PHE 106 OK 100 100 100 100 2.7-4.3 7252/1.8=85...(14) H SER 138 - HB3 PHE 106 far 0 99 0 - 9.4-13.9 Violated in 10 structures by 0.10 A. Peak 3446 from cnoeabs.peaks (8.15, 3.71, 66.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HA THR 107 OK 100 100 100 100 2.8-2.9 3.0=100 H TYR 115 - HA THR 107 far 0 57 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (3.71, 3.71, 66.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 107 + HA THR 107 OK 100 100 - 100 Peak 3448 from cnoeabs.peaks (4.02, 3.71, 66.06 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 107 + HA THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 103 + HA THR 107 OK 79 100 80 99 3.9-5.9 10352=96, 10217/10214=33...(6) Violated in 0 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (1.22, 3.71, 66.06 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + HA THR 107 OK 100 100 100 100 2.3-2.6 3.2=100 HG12 ILE 101 - HA THR 107 far 0 97 0 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 3450 from cnoeabs.peaks (8.51, 3.71, 66.06 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HA THR 107 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 111 + HA THR 107 OK 84 87 100 96 3.6-4.3 4.4/10240=52...(12) Violated in 0 structures by 0.00 A. Peak 3451 from cnoeabs.peaks (7.82, 3.71, 66.06 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + HA THR 107 OK 100 100 100 100 3.6-4.1 3599/10240=76...(10) Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (4.11, 3.71, 66.06 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 3.1-4.0 3593=100, 2.1/10240=74...(8) Violated in 0 structures by 0.00 A. Peak 3453 from cnoeabs.peaks (3.84, 4.02, 68.28 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HB THR 107 OK 100 100 100 100 2.4-3.3 3403=100, 2.1/9203=67...(14) HA THR 110 - HB THR 107 far 0 65 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 3454 from cnoeabs.peaks (8.15, 4.02, 68.28 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + HB THR 107 OK 100 100 100 100 2.3-2.6 4.1=70, 7259/2.1=70...(17) Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (3.71, 4.02, 68.28 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + HB THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 108 + HB THR 107 OK 94 97 100 97 4.2-4.5 2.8/3458=58, 3460/2.1=39...(10) Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (4.02, 4.02, 68.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 107 + HB THR 107 OK 100 100 - 100 Peak 3457 from cnoeabs.peaks (1.22, 4.02, 68.28 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + HB THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 101 - HB THR 107 far 0 97 0 - 4.5-7.5 Violated in 0 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (8.51, 4.02, 68.28 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB THR 107 OK 100 100 100 100 2.3-2.8 7269=93, 3.2/3454=65...(14) H GLN 111 - HB THR 107 far 0 87 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 3459 from cnoeabs.peaks (8.15, 1.22, 21.95 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H THR 107 + QG2 THR 107 OK 100 100 100 100 3.7-3.8 4.0=100 H TYR 115 - QG2 THR 107 far 0 57 0 - 8.0-9.0 H HIS 14 - QG2 THR 107 far 0 96 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (3.71, 1.22, 21.95 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + QG2 THR 107 OK 100 100 100 100 2.3-2.6 3.2=100 HA LEU 108 + QG2 THR 107 OK 95 97 100 97 2.9-3.6 2.8/7270=40...(18) HA ILE 91 - QG2 THR 107 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (4.02, 1.22, 21.95 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 107 + QG2 THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 103 - QG2 THR 107 far 0 100 0 - 4.7-6.5 HA VAL 63 - QG2 THR 107 far 0 98 0 - 6.4-8.2 HA LEU 69 - QG2 THR 107 far 0 85 0 - 8.2-9.5 HA LYS 114 - QG2 THR 107 far 0 87 0 - 8.8-9.8 HA MET 113 - QG2 THR 107 far 0 87 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3462 from cnoeabs.peaks (1.22, 1.22, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 107 + QG2 THR 107 OK 100 100 - 100 Peak 3463 from cnoeabs.peaks (8.51, 1.22, 21.95 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + QG2 THR 107 OK 100 100 100 100 2.7-3.5 7270=92, 3458/2.1=77...(18) H GLN 111 + QG2 THR 107 OK 85 87 100 98 3.4-4.0 4.6/9286=43, 4.7/9254=43...(15) Violated in 0 structures by 0.00 A. Peak 3464 from cnoeabs.peaks (8.51, 3.72, 57.78 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HA LEU 108 OK 100 100 100 100 2.7-2.8 2.8=100 H GLN 111 + HA LEU 108 OK 86 87 100 99 3.3-4.1 3.9/3474=53, 3.3/7353=52...(17) Violated in 0 structures by 0.00 A. Peak 3465 from cnoeabs.peaks (3.72, 3.72, 57.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 108 + HA LEU 108 OK 100 100 - 100 Peak 3466 from cnoeabs.peaks (0.93, 3.72, 57.78 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 64 - HA LEU 108 far 0 97 0 - 5.2-6.3 QG2 ILE 91 - HA LEU 108 far 0 100 0 - 5.4-6.5 QG2 VAL 63 - HA LEU 108 far 0 100 0 - 8.4-9.3 QG1 VAL 53 - HA LEU 108 far 0 76 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (1.19, 3.72, 57.78 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 62 83 80 93 3.2-4.8 2.1/10224=50...(13) QD1 LEU 26 - HA LEU 108 far 0 99 0 - 8.5-10.9 HB2 LEU 72 - HA LEU 108 far 0 83 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (1.61, 3.72, 57.78 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 108 + HA LEU 108 OK 100 100 100 100 2.5-3.2 3.7=100 HG3 ARG 109 - HA LEU 108 far 0 60 0 - 5.1-7.9 HB3 LEU 64 - HA LEU 108 far 0 98 0 - 5.6-6.5 HB2 LEU 97 - HA LEU 108 far 0 100 0 - 6.7-9.9 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (0.73, 3.72, 57.78 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.0-3.2 3502=100, 3501/2.8=46...(21) QD1 LEU 108 + HA LEU 108 OK 90 90 100 100 3.8-4.0 2.1/3502=78, 3.8=72...(20) QG2 VAL 73 - HA LEU 108 far 0 71 0 - 5.6-6.5 QD1 LEU 72 - HA LEU 108 far 0 65 0 - 8.4-11.7 QD1 ILE 136 - HA LEU 108 far 0 68 0 - 8.7-10.3 QD2 LEU 87 - HA LEU 108 far 0 81 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 3470 from cnoeabs.peaks (0.75, 3.72, 57.78 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HA LEU 108 OK 100 100 100 100 3.8-4.0 2.1/3502=78, 3.8=71...(20) QD2 LEU 108 + HA LEU 108 OK 90 90 100 100 2.0-3.2 3502=85, 2.1/3510=41...(21) QG2 VAL 73 - HA LEU 108 far 0 98 0 - 5.6-6.5 QD1 LEU 72 - HA LEU 108 far 0 97 0 - 8.4-11.7 QD1 ILE 136 - HA LEU 108 far 0 97 0 - 8.7-10.3 QD2 LEU 72 - HA LEU 108 far 0 92 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (7.34, 3.72, 57.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HA LEU 108 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3472 from cnoeabs.peaks (8.53, 3.72, 57.78 ppm; 5.32 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA LEU 108 OK 100 100 100 100 3.3-4.1 3.9/3474=70, 3.3/7353=70...(17) H LEU 108 + HA LEU 108 OK 87 87 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (2.00, 3.72, 57.78 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HA LEU 108 OK 99 100 100 99 1.9-4.8 1.8/3474=69, 3616=56...(13) QE MET 59 + HA LEU 108 OK 96 99 100 97 2.2-4.7 10403=43, 10409/8369=42...(15) QE MET 113 - HA LEU 108 far 0 100 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 3474 from cnoeabs.peaks (1.90, 3.72, 57.78 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLN 111 + HA LEU 108 OK 99 100 100 99 2.0-3.1 1.8/3616=64...(14) HB2 MET 59 - HA LEU 108 far 4 81 5 - 5.4-7.8 HB3 LEU 69 - HA LEU 108 far 0 99 0 - 6.1-7.0 HG13 ILE 83 - HA LEU 108 far 0 90 0 - 8.3-9.1 HB ILE 101 - HA LEU 108 far 0 100 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (8.51, 0.93, 41.53 ppm; 5.30 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.4-3.6 3.6=100 H GLN 111 + HB2 LEU 108 OK 82 87 100 94 5.3-6.0 ~7353=40, 3464/3.0=38...(9) Violated in 0 structures by 0.00 A. Peak 3477 from cnoeabs.peaks (3.72, 0.93, 41.53 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 107 - HB2 LEU 108 far 0 97 0 - 5.7-6.6 HA ILE 91 - HB2 LEU 108 far 0 83 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 3478 from cnoeabs.peaks (0.93, 0.93, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 108 + HB2 LEU 108 OK 100 100 - 100 Peak 3479 from cnoeabs.peaks (1.19, 0.93, 41.53 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB2 LEU 108 OK 76 83 95 97 2.0-4.9 3504/3.2=31, ~10224=30...(21) HB2 LEU 72 - HB2 LEU 108 far 0 83 0 - 7.5-9.7 QD1 LEU 26 - HB2 LEU 108 far 0 99 0 - 9.2-12.4 HG2 LYS 76 - HB2 LEU 108 far 0 78 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3480 from cnoeabs.peaks (1.61, 0.93, 41.53 ppm; 5.10 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 ARG 109 - HB2 LEU 108 far 6 60 10 - 5.1-7.7 HB2 LEU 97 - HB2 LEU 108 far 0 100 0 - 6.7-9.5 HB3 LEU 64 - HB2 LEU 108 far 0 98 0 - 6.9-8.7 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 7.9-10.1 HB2 LEU 87 - HB2 LEU 108 far 0 99 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 3481 from cnoeabs.peaks (0.73, 0.93, 41.53 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.9-3.0 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 90 90 100 100 1.9-2.9 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 44 71 95 66 4.0-5.7 8555/10547=22...(9) QD2 LEU 87 - HB2 LEU 108 far 0 81 0 - 6.7-10.9 QD1 LEU 72 - HB2 LEU 108 far 0 65 0 - 6.7-10.3 QD1 ILE 136 - HB2 LEU 108 far 0 68 0 - 8.3-10.2 QD1 LEU 87 - HB2 LEU 108 far 0 78 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 3482 from cnoeabs.peaks (0.75, 0.93, 41.53 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.9-2.9 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 90 90 100 100 1.9-3.0 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 64 98 85 77 4.0-5.7 8595/9894=34...(9) QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 6.7-10.3 QD2 LEU 72 - HB2 LEU 108 far 0 92 0 - 7.6-9.8 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (8.51, 1.19, 41.53 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.5-3.6 3.6=100 H GLN 111 + HB3 LEU 108 OK 83 87 100 96 5.4-6.0 ~7353=41, 3464/3.0=38...(11) Violated in 0 structures by 0.00 A. Peak 3486 from cnoeabs.peaks (3.72, 1.19, 41.53 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 107 - HB3 LEU 108 far 0 97 0 - 5.8-6.6 HA ILE 91 - HB3 LEU 108 far 0 83 0 - 6.7-8.3 HA ILE 136 - HB3 LEU 108 far 0 93 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (0.93, 1.19, 41.53 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 91 + HB3 LEU 108 OK 57 100 60 95 3.8-5.7 8970/3.2=30, ~9944=30...(20) HB2 LEU 64 - HB3 LEU 108 far 0 97 0 - 5.9-8.2 QG2 VAL 63 - HB3 LEU 108 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3488 from cnoeabs.peaks (1.19, 1.19, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 108 + HB3 LEU 108 OK 100 100 - 100 Peak 3489 from cnoeabs.peaks (1.61, 1.19, 41.53 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 ARG 109 - HB3 LEU 108 far 3 60 5 - 3.8-7.7 HB2 LEU 97 - HB3 LEU 108 far 0 100 0 - 6.6-9.6 HB3 LEU 64 - HB3 LEU 108 far 0 98 0 - 6.9-9.2 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 8.3-9.9 HB2 LEU 87 - HB3 LEU 108 far 0 99 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 3490 from cnoeabs.peaks (0.73, 1.19, 41.53 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 90 90 100 100 1.9-3.0 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 31 71 80 55 4.5-5.6 3481/1.8=19...(7) QD2 LEU 87 - HB3 LEU 108 far 0 81 0 - 6.6-10.4 QD1 LEU 72 - HB3 LEU 108 far 0 65 0 - 7.6-10.7 QD1 ILE 136 - HB3 LEU 108 far 0 68 0 - 7.7-10.7 QD1 LEU 87 - HB3 LEU 108 far 0 78 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (0.75, 1.19, 41.53 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.9-3.0 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 90 90 100 100 2.0-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 35 98 60 60 4.5-5.6 3482/1.8=19...(7) QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 7.6-10.7 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 7.7-10.7 QD2 LEU 72 - HB3 LEU 108 far 0 92 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 3492 from cnoeabs.peaks (7.34, 1.19, 41.53 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HB3 LEU 108 OK 100 100 100 100 2.1-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 3493 from cnoeabs.peaks (8.51, 1.61, 26.57 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 108 + HG LEU 108 OK 100 100 100 100 1.8-2.6 3501/2.1=73, 3509/2.1=72...(21) H LYS 48 + HG3 ARG 49 OK 51 92 65 85 4.1-6.5 6453/1274=49...(14) H MET 46 - HG3 ARG 49 far 3 55 5 - 4.8-6.9 H GLN 111 - HG LEU 108 far 0 87 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (3.72, 1.61, 26.57 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.5-3.2 3.7=100 HA THR 107 + HG LEU 108 OK 87 97 90 100 5.0-5.7 3.0/9248=59, 3.0/9239=56...(17) QA GLY 2 - HG3 ARG 49 far 0 55 0 - 7.6-51.0 HA ILE 91 - HG LEU 108 far 0 83 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (0.93, 1.61, 26.57 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 64 - HG LEU 108 far 0 97 0 - 5.0-6.4 QG2 ILE 91 - HG LEU 108 far 0 100 0 - 5.2-6.3 QG2 VAL 63 - HG LEU 108 far 0 100 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3496 from cnoeabs.peaks (1.19, 1.61, 26.57 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.4-2.9 3.0=100 QD1 LEU 69 + HG LEU 108 OK 61 83 80 92 3.8-4.8 3504/2.1=36, ~8477=27...(13) HB2 LEU 72 - HG LEU 108 far 0 83 0 - 9.1-10.8 QD1 LEU 26 - HG LEU 108 far 0 99 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3497 from cnoeabs.peaks (1.61, 1.61, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 108 + HG LEU 108 OK 100 100 - 100 HG3 ARG 49 + HG3 ARG 49 OK 90 90 - 100 Peak 3498 from cnoeabs.peaks (0.73, 1.61, 26.57 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 108 + HG LEU 108 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 71 0 - 6.3-7.0 QD1 LEU 72 - HG LEU 108 far 0 65 0 - 7.7-11.2 QD2 LEU 87 - HG LEU 108 far 0 81 0 - 7.9-12.0 QD1 ILE 136 - HG LEU 108 far 0 68 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (0.75, 1.61, 26.57 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 + HG LEU 108 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 98 0 - 6.3-7.0 QD1 LEU 72 - HG LEU 108 far 0 97 0 - 7.7-11.2 QD2 LEU 72 - HG LEU 108 far 0 92 0 - 8.7-10.0 QD1 ILE 136 - HG LEU 108 far 0 97 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3500 from cnoeabs.peaks (7.34, 1.61, 26.57 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + HG LEU 108 OK 100 100 100 100 4.0-4.6 7287/3.0=92, 7286/3.0=89...(10) QD PHE 43 - HG3 ARG 49 far 0 90 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (8.51, 0.73, 23.80 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + QD2 LEU 108 OK 100 100 100 100 2.9-4.0 2.8/3502=79, 3509/2.1=70...(21) H GLN 111 - QD2 LEU 108 far 4 87 5 - 4.7-6.4 Violated in 2 structures by 0.01 A. Peak 3502 from cnoeabs.peaks (3.72, 0.73, 23.80 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.97: * HA LEU 108 + QD2 LEU 108 OK 97 100 100 97 2.0-3.2 4.0=39, 2.8/3501=33...(21) HA ILE 91 - QD2 LEU 108 far 0 83 0 - 4.7-6.8 HA THR 107 - QD2 LEU 108 far 0 97 0 - 5.3-6.6 Violated in 5 structures by 0.04 A. Peak 3503 from cnoeabs.peaks (0.93, 0.73, 23.80 ppm; 2.61 A): 2 out of 7 assignments used, quality = 0.99: * HB2 LEU 108 + QD2 LEU 108 OK 98 100 100 98 1.9-3.0 3.2=56, 3511/2.1=55...(24) QG2 ILE 91 + QD2 LEU 108 OK 59 100 65 91 2.8-4.3 8970=38, 8998/10226=19...(22) HB2 LEU 64 - QD2 LEU 108 far 5 97 5 - 2.8-4.6 QG2 VAL 63 - QD2 LEU 108 far 0 100 0 - 6.2-7.7 QD2 LEU 29 - QD2 LEU 108 far 0 93 0 - 7.3-9.3 QG1 VAL 63 - QD2 LEU 108 far 0 78 0 - 7.7-8.9 QG1 VAL 53 - QD2 LEU 108 far 0 76 0 - 9.1-11.0 Violated in 4 structures by 0.02 A. Peak 3504 from cnoeabs.peaks (1.19, 0.73, 23.80 ppm; 2.80 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 108 + QD2 LEU 108 OK 99 100 100 99 2.0-3.2 3.2=70, 1.8/3503=44...(22) QD1 LEU 69 + QD2 LEU 108 OK 71 83 100 86 1.7-2.4 8473=31, 2.1/8477=31...(17) HB2 LEU 72 - QD2 LEU 108 far 0 83 0 - 5.8-7.9 QD1 LEU 26 - QD2 LEU 108 far 0 99 0 - 6.5-8.9 HG2 LYS 76 - QD2 LEU 108 far 0 78 0 - 7.9-10.9 HG12 ILE 56 - QD2 LEU 108 far 0 92 0 - 9.3-12.3 HG13 ILE 56 - QD2 LEU 108 far 0 93 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3505 from cnoeabs.peaks (1.61, 0.73, 23.80 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 108 + QD2 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 - QD2 LEU 108 poor 18 100 45 41 3.1-5.8 10128/9028=17...(6) HB3 LEU 64 - QD2 LEU 108 far 5 98 5 - 3.7-5.9 HG3 ARG 109 - QD2 LEU 108 far 0 60 0 - 6.1-8.3 HB2 LEU 87 - QD2 LEU 108 far 0 99 0 - 7.8-12.0 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 8.2-10.0 HB3 LEU 26 - QD2 LEU 108 far 0 63 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3506 from cnoeabs.peaks (0.73, 0.73, 23.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 108 + QD2 LEU 108 OK 100 100 - 100 Peak 3507 from cnoeabs.peaks (0.75, 0.73, 23.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 108 + QD2 LEU 108 OK 90 90 - 100 Reference assignment not found: QD1 LEU 108 - QD2 LEU 108 Peak 3509 from cnoeabs.peaks (8.51, 0.75, 26.39 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.2-3.8 4.4=72, 3501/2.1=71...(22) H GLN 111 - QD1 LEU 108 far 0 87 0 - 6.3-6.8 H LEU 108 - QD1 LEU 72 far 0 89 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (3.72, 0.75, 26.39 ppm; 3.34 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 108 + QD1 LEU 108 OK 100 100 100 100 3.8-4.0 3502/2.1=76, 3.8=69...(20) HA ILE 91 + QD1 LEU 72 OK 65 68 100 95 2.0-4.1 8962=43, 2987/8541=33...(23) HA ILE 91 - QD1 LEU 108 far 0 83 0 - 4.6-6.0 HA THR 107 - QD1 LEU 108 far 0 97 0 - 5.2-6.7 HB THR 74 - QD1 LEU 72 far 0 87 0 - 7.6-9.7 HA LEU 108 - QD1 LEU 72 far 0 89 0 - 8.4-11.7 HA ILE 136 - QD1 LEU 108 far 0 93 0 - 9.0-11.4 Violated in 5 structures by 0.03 A. Peak 3511 from cnoeabs.peaks (0.93, 0.75, 26.39 ppm; 2.65 A): 1 out of 11 assignments used, quality = 0.97: * HB2 LEU 108 + QD1 LEU 108 OK 97 100 100 97 1.9-2.9 3.2=58, 3503/2.1=36...(26) QG2 ILE 91 - QD1 LEU 108 far 10 100 10 - 2.9-4.6 QG2 ILE 91 - QD1 LEU 72 far 4 89 5 - 2.4-4.3 HB2 LEU 64 - QD1 LEU 108 far 0 97 0 - 4.7-7.0 HB2 LEU 108 - QD1 LEU 72 far 0 89 0 - 6.7-10.3 QD2 LEU 29 - QD1 LEU 72 far 0 78 0 - 7.5-11.5 QG2 VAL 63 - QD1 LEU 108 far 0 100 0 - 7.8-9.8 HB2 LEU 64 - QD1 LEU 72 far 0 84 0 - 8.9-11.8 QD2 LEU 29 - QD1 LEU 108 far 0 93 0 - 9.2-11.5 QG1 VAL 63 - QD1 LEU 108 far 0 78 0 - 9.2-10.9 QG2 VAL 63 - QD1 LEU 72 far 0 89 0 - 9.2-11.9 Violated in 15 structures by 0.12 A. Peak 3512 from cnoeabs.peaks (1.19, 0.75, 26.39 ppm; 2.97 A): 4 out of 10 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 100 100 100 100 1.9-3.0 3.2=81, 1.8/3511=76...(24) QD1 LEU 69 + QD1 LEU 108 OK 71 83 95 90 2.2-3.9 3504/2.1=28...(21) HB2 LEU 72 + QD1 LEU 72 OK 67 68 100 100 2.4-2.6 3.1=84, 2143/2.1=31...(34) HG2 LYS 76 + QD1 LEU 72 OK 35 63 75 74 3.1-6.0 6814/8648=23...(14) QD1 LEU 69 - QD1 LEU 72 far 3 68 5 - 3.7-6.1 HB2 LEU 72 - QD1 LEU 108 far 0 83 0 - 6.0-7.5 HB3 LEU 108 - QD1 LEU 72 far 0 89 0 - 7.6-10.7 QD1 LEU 26 - QD1 LEU 108 far 0 99 0 - 7.7-11.0 HG2 LYS 76 - QD1 LEU 108 far 0 78 0 - 8.0-10.3 QD1 LEU 26 - QD1 LEU 72 far 0 86 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (1.61, 0.75, 26.39 ppm; 2.90 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 - QD1 LEU 108 far 10 100 10 - 3.7-6.5 HG3 ARG 109 - QD1 LEU 108 far 0 60 0 - 4.9-7.4 HB3 LEU 64 - QD1 LEU 108 far 0 98 0 - 5.9-8.3 HB2 LEU 87 - QD1 LEU 72 far 0 85 0 - 6.3-8.7 HB2 LEU 87 - QD1 LEU 108 far 0 99 0 - 6.7-9.7 HB2 LEU 97 - QD1 LEU 72 far 0 89 0 - 7.4-11.6 HG LEU 108 - QD1 LEU 72 far 0 89 0 - 7.7-11.2 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 8.4-10.3 HB2 LEU 79 - QD1 LEU 72 far 0 81 0 - 9.8-11.2 HB3 LEU 64 - QD1 LEU 72 far 0 85 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3514 from cnoeabs.peaks (0.73, 0.75, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QD1 LEU 108 + QD1 LEU 108 OK 90 90 - 100 QD1 LEU 72 + QD1 LEU 72 OK 52 52 - 100 Reference assignment not found: QD2 LEU 108 - QD1 LEU 108 Peak 3515 from cnoeabs.peaks (0.75, 0.75, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 108 + QD1 LEU 108 OK 100 100 - 100 QD1 LEU 72 + QD1 LEU 72 OK 82 82 - 100 Peak 3517 from cnoeabs.peaks (7.34, 3.61, 60.23 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + HA ARG 109 OK 100 100 100 100 2.7-2.8 2.9=100 H GLU 81 - HA ARG 109 far 0 93 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (3.61, 3.61, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HA ARG 109 OK 100 100 - 100 Peak 3519 from cnoeabs.peaks (1.38, 3.61, 60.23 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 82 - HA ARG 109 far 0 98 0 - 5.7-6.8 HB2 LEU 69 - HA ARG 109 far 0 100 0 - 7.2-9.4 HD2 LYS 114 - HA ARG 109 far 0 65 0 - 7.3-11.2 HG LEU 132 - HA ARG 109 far 0 100 0 - 7.6-9.4 HG LEU 116 - HA ARG 109 far 0 78 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (1.72, 3.61, 60.23 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 8.9-12.8 HG3 ARG 140 - HA ARG 109 far 0 87 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (1.56, 3.61, 60.23 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.1-3.6 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-3.6 3.9=100 HB3 LEU 79 - HA ARG 109 far 5 95 5 - 4.7-7.8 Violated in 0 structures by 0.00 A. Peak 3522 from cnoeabs.peaks (1.58, 3.61, 60.23 ppm; 4.27 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.3-3.6 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.1-3.6 3.9=100 HB3 LEU 79 - HA ARG 109 far 3 60 5 - 4.7-7.8 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 5.6-7.5 HG LEU 108 - HA ARG 109 far 0 60 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 3523 from cnoeabs.peaks (3.11, 3.61, 60.23 ppm; 5.82 A): 3 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HA ARG 109 OK 100 100 100 100 3.4-5.0 5.2=100 HA LEU 79 + HA ARG 109 OK 94 97 100 98 5.7-6.7 4.0/9271=87, 3.8/8728=71...(4) HA ALA 105 + HA ARG 109 OK 78 100 85 93 5.7-7.0 ~10207=64, 10205/2.9=60...(6) HA VAL 80 - HA ARG 109 far 0 78 0 - 7.3-8.1 HB3 PHE 106 - HA ARG 109 far 0 97 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (3.30, 3.61, 60.23 ppm; 6.05 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.8-4.9 5.2=100 HB2 TRP 88 + HA ARG 109 OK 74 100 75 99 6.1-7.6 7297/2.9=69...(11) Violated in 0 structures by 0.00 A. Peak 3525 from cnoeabs.peaks (7.82, 3.61, 60.23 ppm; 5.42 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + HA ARG 109 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 135 - HA ARG 109 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (9.19, 3.61, 60.23 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA ARG 109 OK 100 100 100 100 3.6-4.6 7354=100, 9298/9271=75...(15) Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (3.25, 3.61, 60.23 ppm; 5.82 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA ARG 109 OK 100 100 100 100 2.4-4.6 7366/7354=87...(7) Violated in 0 structures by 0.00 A. Peak 3528 from cnoeabs.peaks (3.41, 3.61, 60.23 ppm; 5.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA ARG 109 OK 100 100 100 100 2.3-4.6 7367/7354=89...(9) Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (3.96, 1.38, 29.64 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 2.7-5.0 3428=100, 3539/1.8=100...(14) HA LYS 86 + HB VAL 82 OK 32 32 100 100 5.8-6.8 8825/2.1=99, 3.6/6994=96...(10) HA LYS 86 + HB2 ARG 109 OK 20 68 60 49 6.6-9.0 10033/9992=28...(5) HB3 SER 127 - HB VAL 82 far 0 28 0 - 7.8-10.6 HB3 SER 103 - HB2 ARG 109 far 0 100 0 - 8.0-10.9 HA PHE 106 - HB VAL 82 far 0 58 0 - 9.1-10.3 HA GLU 75 - HB VAL 82 far 0 43 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (7.34, 1.38, 29.64 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.1-3.1 7292=100, 7293/1.8=85...(15) H GLU 81 + HB VAL 82 OK 24 49 50 99 4.5-5.0 3.4/6894=64, 8776/2.1=54...(16) H GLY 77 - HB VAL 82 far 0 47 0 - 5.9-7.3 H ARG 109 - HB VAL 82 far 0 58 0 - 7.0-8.4 H GLU 81 - HB2 ARG 109 far 0 93 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3531 from cnoeabs.peaks (3.61, 1.38, 29.64 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 109 - HB VAL 82 far 0 58 0 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 3532 from cnoeabs.peaks (1.38, 1.38, 29.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 109 + HB2 ARG 109 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 54 54 - 100 Peak 3533 from cnoeabs.peaks (1.72, 1.38, 29.64 ppm; 3.35 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB VAL 82 far 0 56 0 - 4.6-6.3 HB2 GLU 81 - HB VAL 82 far 0 45 0 - 4.7-6.3 HB2 LYS 85 - HB VAL 82 far 0 38 0 - 6.5-8.4 HB3 ARG 109 - HB VAL 82 far 0 58 0 - 6.6-9.1 HD2 LYS 86 - HB2 ARG 109 far 0 81 0 - 7.0-11.1 HG3 ARG 140 - HB2 ARG 109 far 0 87 0 - 7.0-9.8 HD2 LYS 86 - HB VAL 82 far 0 40 0 - 7.3-9.8 HG3 ARG 89 - HB VAL 82 far 0 57 0 - 8.7-12.3 HG3 ARG 89 - HB2 ARG 109 far 0 100 0 - 9.1-13.9 HB3 GLU 81 - HB2 ARG 109 far 0 100 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3534 from cnoeabs.peaks (1.56, 1.38, 29.64 ppm; 4.57 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HB3 LEU 79 - HB VAL 82 poor 18 50 35 - 4.4-6.0 HD3 LYS 85 - HB VAL 82 far 5 51 10 - 5.1-9.1 HG3 ARG 109 - HB VAL 82 far 2 47 5 - 5.4-8.5 HG2 ARG 109 - HB VAL 82 far 0 58 0 - 5.6-7.8 HD2 LYS 85 - HB VAL 82 far 0 57 0 - 6.1-9.2 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 6.6-10.2 HB2 LEU 126 - HB VAL 82 far 0 56 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (1.58, 1.38, 29.64 ppm; 4.43 A): 3 out of 13 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HB2 LEU 79 + HB VAL 82 OK 23 45 50 100 4.5-5.8 3.0/2364=66...(19) HB3 LEU 79 - HB VAL 82 poor 7 28 25 - 4.4-6.0 HD3 LYS 85 - HB VAL 82 far 3 57 5 - 5.1-9.1 HG3 ARG 109 - HB VAL 82 far 0 58 0 - 5.4-8.5 HG2 ARG 109 - HB VAL 82 far 0 47 0 - 5.6-7.8 HG LEU 108 - HB2 ARG 109 far 0 60 0 - 6.0-7.4 HD2 LYS 85 - HB VAL 82 far 0 51 0 - 6.1-9.2 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 6.3-10.1 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 6.6-10.2 HB2 LEU 126 - HB VAL 82 far 0 53 0 - 8.3-11.6 HG LEU 108 - HB VAL 82 far 0 28 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (3.11, 1.38, 29.64 ppm; 4.26 A): 4 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-4.1 3.6=100 HA LEU 79 + HB VAL 82 OK 52 52 100 100 2.4-3.3 2364=92, 10006/2.1=78...(15) HA ALA 105 + HB2 ARG 109 OK 26 100 50 52 4.4-6.5 7296/7292=27...(7) HB3 PHE 106 + HB2 ARG 109 OK 24 97 25 97 4.8-7.1 3.0/3428=44, ~3539=38...(14) HA VAL 80 - HB VAL 82 far 0 38 0 - 5.2-5.7 HA LEU 79 - HB2 ARG 109 far 0 97 0 - 5.9-9.2 HA VAL 80 - HB2 ARG 109 far 0 78 0 - 6.2-9.4 HA ALA 105 - HB VAL 82 far 0 57 0 - 7.4-9.3 HD2 ARG 109 - HB VAL 82 far 0 58 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 3537 from cnoeabs.peaks (3.30, 1.38, 29.64 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HB2 TRP 88 + HB2 ARG 109 OK 99 100 100 99 5.4-7.4 7297/7292=71...(14) HB2 TRP 88 + HB VAL 82 OK 57 57 100 100 6.3-7.4 7016/11674=97, ~8826=87...(17) HD3 ARG 109 + HB VAL 82 OK 23 58 40 100 6.8-8.9 ~8807=88, ~8807=86...(13) Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (7.82, 1.38, 29.64 ppm; 5.83 A): 1 out of 4 assignments used, quality = 1.00: * H THR 110 + HB2 ARG 109 OK 100 100 100 100 2.2-3.9 4.6=100 H ALA 135 - HB2 ARG 109 far 0 60 0 - 8.1-11.0 H THR 110 - HB VAL 82 far 0 58 0 - 9.1-10.3 H ALA 135 - HB VAL 82 far 0 28 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (3.96, 1.72, 29.64 ppm; 4.62 A): 1 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 2.6-4.3 3429=73, 7281/7293=65...(14) HA LYS 48 - HB2 ARG 49 poor 10 38 25 - 5.4-6.6 HB3 SER 127 - HB3 GLU 81 far 2 32 5 - 4.8-9.0 HA LYS 86 - HB3 ARG 109 far 0 68 0 - 6.6-9.7 HA LYS 86 - HB3 GLU 81 far 0 37 0 - 7.7-9.6 HA GLU 75 - HB3 GLU 81 far 0 48 0 - 7.9-10.2 HA GLU 75 - HB2 GLU 81 far 0 29 0 - 8.1-10.0 HB3 SER 103 - HB3 ARG 109 far 0 100 0 - 8.2-10.2 HA LYS 86 - HB2 GLU 81 far 0 21 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (7.34, 1.72, 29.64 ppm; 4.68 A): 5 out of 6 assignments used, quality = 1.00: * H ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.1-3.4 4.0=100 H GLU 81 + HB3 GLU 81 OK 55 55 100 100 2.2-3.6 4.0=100 H GLY 77 + HB3 GLU 81 OK 50 53 95 100 3.8-6.1 ~8768=40, ~8773=39...(33) H GLU 81 + HB2 GLU 81 OK 33 33 100 100 2.1-2.9 4.0=100 H GLY 77 + HB2 GLU 81 OK 28 31 90 100 4.2-5.9 ~8768=40, ~8773=39...(33) QD PHE 43 - HB2 ARG 49 far 0 38 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 3541 from cnoeabs.peaks (3.61, 1.72, 29.64 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3542 from cnoeabs.peaks (1.38, 1.72, 29.64 ppm; 3.03 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 + HB2 ARG 49 OK 38 38 100 100 2.2-3.0 3.0=100 HB VAL 82 - HB3 GLU 81 far 0 61 0 - 4.6-6.3 HB VAL 82 - HB2 GLU 81 far 0 37 0 - 4.7-6.3 HG LEU 132 - HB3 ARG 109 far 0 100 0 - 6.4-9.6 HB VAL 82 - HB3 ARG 109 far 0 98 0 - 6.6-9.1 HD2 LYS 114 - HB3 ARG 109 far 0 65 0 - 6.9-12.0 HB2 LEU 69 - HB3 ARG 109 far 0 100 0 - 9.2-11.8 HG2 LYS 86 - HB3 ARG 109 far 0 97 0 - 9.6-12.4 HG LEU 116 - HB3 ARG 109 far 0 78 0 - 9.8-12.4 HG2 LYS 86 - HB3 GLU 81 far 0 60 0 - 9.8-12.0 HB2 ARG 109 - HB3 GLU 81 far 0 65 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (1.72, 1.72, 29.64 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 109 + HB3 ARG 109 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 63 63 - 100 HB2 GLU 81 + HB2 GLU 81 OK 30 30 - 100 HB2 ARG 49 + HB2 ARG 49 OK 28 28 - 100 Peak 3544 from cnoeabs.peaks (1.56, 1.72, 29.64 ppm; 4.31 A): 4 out of 15 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 54 64 85 100 3.5-6.8 8786/3.0=36, ~8779=33...(30) HD3 LYS 85 + HB3 GLU 81 OK 37 58 65 100 2.7-6.4 ~8779=33, ~8779=32...(29) HD2 LYS 85 - HB2 GLU 81 poor 12 39 30 - 4.7-7.0 HD3 LYS 85 - HB2 GLU 81 poor 10 35 30 - 4.4-7.1 HB2 LEU 126 - HB2 GLU 81 far 4 38 10 - 5.0-8.1 HB2 LEU 126 - HB3 GLU 81 far 3 63 5 - 4.7-9.5 HB3 LEU 79 - HB2 GLU 81 far 0 34 0 - 6.0-8.1 HB3 LEU 79 - HB3 GLU 81 far 0 56 0 - 6.4-8.6 HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 7.0-10.1 HG3 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.1-12.6 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.8-12.1 HG3 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.8-13.7 HG2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3545 from cnoeabs.peaks (1.58, 1.72, 29.64 ppm; 4.37 A): 4 out of 19 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 49 58 85 100 3.5-6.8 ~8779=34, ~8779=33...(30) HD3 LYS 85 + HB3 GLU 81 OK 48 64 75 100 2.7-6.4 ~8779=34, ~8779=33...(29) HD2 LYS 85 - HB2 GLU 81 poor 14 35 40 - 4.7-7.0 HG3 LYS 48 - HB2 ARG 49 poor 13 24 55 - 3.1-8.4 HD3 LYS 85 - HB2 GLU 81 poor 12 39 30 - 4.4-7.1 HB2 LEU 126 - HB2 GLU 81 far 4 36 10 - 5.0-8.1 HB2 LEU 126 - HB3 GLU 81 far 3 60 5 - 4.7-9.5 HG LEU 108 - HB3 ARG 109 far 0 60 0 - 6.0-7.7 HB2 LEU 79 - HB2 GLU 81 far 0 30 0 - 6.2-8.3 HB3 LEU 79 - HB3 GLU 81 far 0 32 0 - 6.4-8.6 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 6.9-9.1 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 7.0-10.1 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 7.5-9.9 HG3 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.1-12.6 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.8-12.1 HG3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.8-13.7 HG2 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3546 from cnoeabs.peaks (3.11, 1.72, 29.64 ppm; 4.29 A): 1 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.4-3.7 3.6=100 HB3 PHE 106 - HB3 ARG 109 far 15 97 15 - 4.9-6.4 HA LEU 79 - HB2 GLU 81 poor 14 35 40 - 4.8-6.8 HA ALA 105 - HB3 ARG 109 poor 13 100 25 53 4.5-7.2 7296/7293=27...(6) HA LEU 79 - HB3 GLU 81 far 9 59 15 - 5.0-7.1 HA VAL 80 - HB2 GLU 81 far 0 26 0 - 5.5-6.1 HA VAL 80 - HB3 GLU 81 far 0 43 0 - 5.7-6.6 HA LEU 79 - HB3 ARG 109 far 0 97 0 - 7.2-9.3 HA VAL 80 - HB3 ARG 109 far 0 78 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (3.30, 1.72, 29.64 ppm; 6.53 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.4-4.0 3.6=100 HB2 TRP 88 + HB3 ARG 109 OK 64 100 65 99 5.3-8.2 7297/7293=69...(11) HD2 ARG 124 - HB3 GLU 81 far 0 64 0 - 8.8-15.0 HD2 ARG 124 - HB2 GLU 81 far 0 39 0 - 9.3-13.7 HB2 TRP 88 - HB3 GLU 81 far 0 64 0 - 9.9-12.2 HD3 ARG 109 - HB3 GLU 81 far 0 65 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3548 from cnoeabs.peaks (7.82, 1.72, 29.64 ppm; 5.20 A): 1 out of 4 assignments used, quality = 1.00: * H THR 110 + HB3 ARG 109 OK 100 100 100 100 2.2-3.8 4.6=100 H SER 44 - HB2 ARG 49 far 0 37 0 - 8.2-11.2 H ALA 135 - HB3 ARG 109 far 0 60 0 - 8.3-10.6 H ALA 135 - HB3 GLU 81 far 0 32 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 3549 from cnoeabs.peaks (7.34, 1.56, 26.88 ppm; 6.23 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.0-4.6 4.3=100 H ARG 109 + HG3 ARG 109 OK 73 73 100 100 1.9-4.6 4.3=100 QD PHE 43 - HG3 ARG 55 far 0 45 0 - 7.1-11.8 QD PHE 43 - HG2 ARG 55 far 0 39 0 - 7.5-11.6 H GLU 81 - HG3 ARG 109 far 0 63 0 - 7.6-11.4 H GLU 81 - HG2 ARG 109 far 0 93 0 - 8.5-9.9 H GLY 77 - HG3 ARG 124 far 0 42 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3550 from cnoeabs.peaks (3.61, 1.56, 26.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.1-3.6 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (1.38, 1.56, 26.88 ppm; 4.50 A): 2 out of 18 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB VAL 82 - HG3 ARG 109 far 0 69 0 - 5.4-8.5 HB VAL 82 - HG2 ARG 109 far 0 98 0 - 5.6-7.8 HD2 LYS 114 - HG3 ARG 55 far 0 24 0 - 5.7-15.5 HG LEU 132 - HG2 ARG 109 far 0 100 0 - 5.9-8.9 HD2 LYS 114 - HG2 ARG 55 far 0 21 0 - 6.1-15.5 HG LEU 132 - HG3 ARG 109 far 0 73 0 - 6.2-9.0 HD2 LYS 114 - HG2 ARG 109 far 0 65 0 - 7.3-12.9 HD2 LYS 114 - HG3 ARG 109 far 0 41 0 - 7.6-13.0 HG2 LYS 86 - HG3 ARG 109 far 0 68 0 - 8.3-12.2 HG2 LYS 86 - HG2 ARG 109 far 0 97 0 - 8.8-12.8 HG LEU 116 - HG3 ARG 124 far 0 34 0 - 9.3-13.6 HB2 LEU 69 - HG2 ARG 109 far 0 100 0 - 9.5-12.7 HG LEU 116 - HG2 ARG 109 far 0 78 0 - 9.5-12.4 HB2 LEU 69 - HG3 ARG 124 far 0 51 0 - 9.6-14.3 HB2 LEU 69 - HG3 ARG 109 far 0 73 0 - 9.7-12.7 HG LEU 116 - HG3 ARG 109 far 0 50 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (1.72, 1.56, 26.88 ppm; 3.72 A): 2 out of 19 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB3 ARG 144 - HG3 ARG 145 far 5 94 5 - 4.4-7.9 HB3 ARG 144 - HG2 ARG 145 far 5 91 5 - 4.5-8.0 HG3 ARG 140 - HG3 ARG 109 far 0 57 0 - 6.3-9.5 HG3 ARG 140 - HG2 ARG 109 far 0 87 0 - 6.5-9.6 HD2 LYS 86 - HG3 ARG 109 far 0 52 0 - 6.5-11.3 HD2 LYS 86 - HG2 ARG 109 far 0 81 0 - 6.6-12.3 HB ILE 58 - HG2 ARG 55 far 0 27 0 - 7.2-10.0 HB ILE 58 - HG3 ARG 55 far 0 31 0 - 7.2-10.6 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 8.1-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 78 0 - 8.8-18.6 HG LEU 66 - HG2 ARG 55 far 0 40 0 - 9.1-12.7 HB3 GLU 81 - HG3 ARG 109 far 0 72 0 - 9.1-12.6 HG LEU 66 - HG3 ARG 55 far 0 46 0 - 9.3-13.4 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 9.8-12.1 HB2 GLU 81 - HG3 ARG 109 far 0 59 0 - 9.8-13.7 HB3 GLU 81 - HG2 ARG 109 far 0 100 0 - 9.8-11.9 HG3 ARG 89 - HG3 ARG 109 far 0 73 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3553 from cnoeabs.peaks (1.56, 1.56, 26.88 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HG2 ARG 109 + HG2 ARG 109 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 96 96 - 100 HG2 ARG 145 + HG2 ARG 145 OK 93 93 - 100 HG3 ARG 109 + HG3 ARG 109 OK 60 60 - 100 HG3 ARG 124 + HG3 ARG 124 OK 44 44 - 100 HG3 ARG 55 + HG3 ARG 55 OK 36 36 - 100 HG2 ARG 55 + HG2 ARG 55 OK 29 29 - 100 Peak 3554 from cnoeabs.peaks (1.58, 1.56, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 ARG 109 + HG2 ARG 109 OK 90 90 - 100 HG3 ARG 145 + HG3 ARG 145 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 90 90 - 100 HG3 ARG 109 + HG3 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 52 52 - 100 Reference assignment not found: HG3 ARG 109 - HG2 ARG 109 Peak 3555 from cnoeabs.peaks (3.11, 1.56, 26.88 ppm; 4.22 A): 6 out of 17 assignments used, quality = 1.00: * HD2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 94 94 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 100 5 - 4.1-8.4 HA ALA 105 - HG3 ARG 109 far 4 73 5 - 4.7-8.7 HB3 PHE 106 - HG3 ARG 109 far 3 68 5 - 4.6-8.7 HA VAL 80 - HG3 ARG 109 far 0 50 0 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 67 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 97 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 97 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 90 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 92 0 - 7.9-20.7 HA LEU 79 - HG3 ARG 124 far 0 47 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (3.30, 1.56, 26.88 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: * HD3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 TRP 88 + HG2 ARG 109 OK 67 100 70 96 5.3-8.6 7297/4.3=66, 5.3/8920=48...(7) HD2 ARG 124 + HG3 ARG 124 OK 51 51 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 37 73 55 92 6.0-8.8 7297/4.3=66, 3524/3.9=33...(6) HB3 TRP 17 - HG3 ARG 55 far 2 41 5 - 7.4-17.7 HB3 TRP 17 - HG2 ARG 55 far 2 36 5 - 7.0-18.5 HB3 PHE 38 - HG3 ARG 124 far 0 38 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (7.34, 1.58, 26.88 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 109 + HG3 ARG 109 OK 100 100 100 100 1.9-4.6 4.3=100 H ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.0-4.6 4.3=100 H GLU 81 - HG3 ARG 109 far 5 93 5 - 7.6-11.4 H GLU 81 - HG2 ARG 109 far 0 63 0 - 8.5-9.9 H GLY 77 - HG3 ARG 124 far 0 60 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (3.61, 1.58, 26.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.6 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3560 from cnoeabs.peaks (1.38, 1.58, 26.88 ppm; 5.83 A): 5 out of 16 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB VAL 82 + HG2 ARG 109 OK 48 69 70 100 5.6-7.8 2.1/8807=100...(7) HB VAL 82 + HG3 ARG 109 OK 44 98 45 99 5.4-8.5 ~8807=88, ~8807=85...(7) HG LEU 132 + HG3 ARG 109 OK 31 100 40 79 6.2-9.0 9334/9336=37...(7) HG LEU 132 - HG2 ARG 109 poor 20 73 35 78 5.9-8.9 9334/9336=44...(6) HD2 LYS 114 - HG2 ARG 109 far 0 41 0 - 7.3-12.9 HD2 LYS 114 - HG3 ARG 109 far 0 65 0 - 7.6-13.0 HG2 LYS 86 - HG3 ARG 109 far 0 97 0 - 8.3-12.2 HG2 LYS 86 - HG2 ARG 109 far 0 68 0 - 8.8-12.8 HG LEU 116 - HG3 ARG 124 far 0 50 0 - 9.3-13.6 HB2 LEU 69 - HG2 ARG 109 far 0 73 0 - 9.5-12.7 HG LEU 116 - HG2 ARG 109 far 0 50 0 - 9.5-12.4 HB2 LEU 69 - HG3 ARG 124 far 0 72 0 - 9.6-14.3 HB2 LEU 69 - HG3 ARG 109 far 0 100 0 - 9.7-12.7 HG LEU 116 - HG3 ARG 109 far 0 78 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3561 from cnoeabs.peaks (1.72, 1.58, 26.88 ppm; 2.72 A): 2 out of 15 assignments used, quality = 0.98: * HB3 ARG 109 + HG3 ARG 109 OK 93 100 100 93 2.2-3.0 2.8=87, 7293/4.3=20...(8) HB3 ARG 109 + HG2 ARG 109 OK 68 73 100 93 2.2-3.0 2.8=87, 7293/4.3=20...(8) HB3 ARG 144 - HG3 ARG 145 far 0 79 0 - 4.4-7.9 HB3 ARG 144 - HG2 ARG 145 far 0 84 0 - 4.5-8.0 HG3 ARG 140 - HG3 ARG 109 far 0 87 0 - 6.3-9.5 HG3 ARG 140 - HG2 ARG 109 far 0 57 0 - 6.5-9.6 HD2 LYS 86 - HG3 ARG 109 far 0 81 0 - 6.5-11.3 HD2 LYS 86 - HG2 ARG 109 far 0 52 0 - 6.6-12.3 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 8.1-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 70 0 - 8.8-18.6 HB3 GLU 81 - HG3 ARG 109 far 0 100 0 - 9.1-12.6 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 9.8-12.1 HB2 GLU 81 - HG3 ARG 109 far 0 89 0 - 9.8-13.7 HB3 GLU 81 - HG2 ARG 109 far 0 72 0 - 9.8-11.9 HG3 ARG 89 - HG3 ARG 109 far 0 100 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (1.56, 1.58, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 ARG 109 + HG3 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 86 86 - 100 HG3 ARG 145 + HG3 ARG 145 OK 81 81 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 63 63 - 100 Reference assignment not found: HG2 ARG 109 - HG3 ARG 109 Peak 3563 from cnoeabs.peaks (1.58, 1.58, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HG3 ARG 109 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 82 82 - 100 HG3 ARG 145 + HG3 ARG 145 OK 74 74 - 100 HG3 ARG 124 + HG3 ARG 124 OK 72 72 - 100 HG2 ARG 109 + HG2 ARG 109 OK 60 60 - 100 Peak 3564 from cnoeabs.peaks (3.11, 1.58, 26.88 ppm; 5.09 A): 6 out of 17 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 87 87 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 82 82 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PHE 106 - HG3 ARG 109 far 15 97 15 - 4.6-8.7 HA ALA 105 - HG2 ARG 109 poor 15 73 20 - 4.1-8.4 HA ALA 105 - HG3 ARG 109 far 10 100 10 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 8 78 10 - 5.3-9.1 HA LEU 79 - HG2 ARG 109 far 7 67 10 - 5.7-8.2 HA LEU 79 - HG3 ARG 109 far 5 97 5 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 3 68 5 - 5.5-8.9 HA VAL 80 - HG2 ARG 109 far 3 50 5 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 82 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 77 0 - 7.9-20.7 HA LEU 79 - HG3 ARG 124 far 0 66 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3565 from cnoeabs.peaks (3.30, 1.58, 26.88 ppm; 6.80 A): 5 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-2.9 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 72 72 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 51 100 55 93 6.0-8.8 7297/4.3=66...(7) HB2 TRP 88 + HG2 ARG 109 OK 48 73 70 94 5.3-8.6 7297/4.3=66, 3524/3.9=33...(8) HB3 PHE 38 - HG3 ARG 124 far 0 55 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (3.61, 3.11, 43.65 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.4-5.0 5.2=100 Violated in 0 structures by 0.00 A. Peak 3569 from cnoeabs.peaks (1.38, 3.11, 43.65 ppm; 6.57 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.5-4.1 3.6=100 HG LEU 132 + HD2 ARG 109 OK 75 100 75 99 4.5-8.0 9334/9338=92...(10) HB VAL 82 - HD2 ARG 109 far 0 98 0 - 7.9-9.4 HD2 LYS 114 - HD2 ARG 109 far 0 65 0 - 8.2-11.9 HG2 LYS 86 - HD2 ARG 109 far 0 97 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3570 from cnoeabs.peaks (1.72, 3.11, 43.65 ppm; 6.65 A): 4 out of 8 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.4-3.7 3.6=100 HG3 ARG 140 + HD2 ARG 109 OK 52 87 80 75 4.6-8.9 11575/10335=72, 4.9/4977=9 HB3 ARG 144 + HD3 ARG 145 OK 39 90 55 78 3.8-8.8 7889/6.0=76, 3.0/3572=2...(4) HB3 ARG 144 + HD2 ARG 145 OK 32 91 45 77 3.3-8.8 7889/6.0=76, 3.0/3572=2, ~3572=2 HD2 LYS 86 - HD2 ARG 109 far 0 81 0 - 7.9-13.3 HG3 ARG 140 - HD2 ARG 145 far 0 77 0 - 8.8-18.9 HB3 ARG 144 - HD2 ARG 109 far 0 99 0 - 8.8-22.1 HG3 ARG 140 - HD3 ARG 145 far 0 77 0 - 9.3-18.7 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (1.56, 3.11, 43.65 ppm; 3.97 A): 6 out of 7 assignments used, quality = 1.00: * HG2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 93 93 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 92 92 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 92 92 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HD2 ARG 109 far 0 95 0 - 5.8-10.4 Violated in 0 structures by 0.00 A. Peak 3572 from cnoeabs.peaks (1.58, 3.11, 43.65 ppm; 3.95 A): 6 out of 11 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 89 89 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 89 89 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 87 87 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 86 86 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HD3 ARG 145 far 10 64 15 - 4.3-10.3 HG2 ARG 144 - HD2 ARG 145 far 6 64 10 - 4.1-10.1 HB3 LEU 79 - HD2 ARG 109 far 0 60 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 89 0 - 7.3-10.4 HG LEU 108 - HD2 ARG 109 far 0 60 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (3.11, 3.11, 43.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 109 + HD2 ARG 109 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 94 94 - 100 HD3 ARG 145 + HD3 ARG 145 OK 93 93 - 100 Peak 3574 from cnoeabs.peaks (3.30, 3.11, 43.65 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 88 - HD2 ARG 109 far 0 100 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 3577 from cnoeabs.peaks (3.61, 3.30, 43.65 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.8-4.9 5.2=100 Violated in 0 structures by 0.00 A. Peak 3578 from cnoeabs.peaks (1.38, 3.30, 43.65 ppm; 4.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HG LEU 132 - HD3 ARG 109 far 10 100 10 - 5.5-7.2 HB VAL 82 - HD3 ARG 109 far 0 98 0 - 6.8-8.9 HD2 LYS 114 - HD3 ARG 109 far 0 65 0 - 6.9-13.0 HG2 LYS 86 - HD3 ARG 109 far 0 97 0 - 8.8-13.7 HG LEU 116 - HD3 ARG 109 far 0 78 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3579 from cnoeabs.peaks (1.72, 3.30, 43.65 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.4-4.0 3.6=100 HG3 ARG 140 - HD3 ARG 109 far 4 87 5 - 4.9-8.1 HD2 LYS 86 - HD3 ARG 109 far 0 81 0 - 6.5-14.0 HB3 ARG 144 - HD3 ARG 109 far 0 99 0 - 9.5-21.4 HB3 GLU 81 - HD3 ARG 109 far 0 100 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3580 from cnoeabs.peaks (1.56, 3.30, 43.65 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HD3 ARG 109 far 5 95 5 - 5.0-9.4 Violated in 0 structures by 0.00 A. Peak 3581 from cnoeabs.peaks (1.58, 3.30, 43.65 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.2-2.9 3.0=100 HB3 LEU 79 - HD3 ARG 109 far 3 60 5 - 5.0-9.4 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 6.7-9.6 HG LEU 108 - HD3 ARG 109 far 0 60 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 3582 from cnoeabs.peaks (3.11, 3.30, 43.65 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 80 - HD3 ARG 109 far 0 78 0 - 5.3-7.9 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 5.4-9.3 HA ALA 105 - HD3 ARG 109 far 0 100 0 - 6.2-9.2 HA LEU 79 - HD3 ARG 109 far 0 97 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 3583 from cnoeabs.peaks (3.30, 3.30, 43.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 109 + HD3 ARG 109 OK 100 100 - 100 Peak 3585 from cnoeabs.peaks (7.82, 3.81, 66.23 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + HA THR 110 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3586 from cnoeabs.peaks (3.81, 3.81, 66.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 110 + HA THR 110 OK 100 100 - 100 Peak 3587 from cnoeabs.peaks (4.11, 3.81, 66.23 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HA THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3588 from cnoeabs.peaks (1.03, 3.81, 66.23 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 1.9-2.7 3600=100, 3599/3.0=42...(14) HG3 LYS 114 - HA THR 110 poor 16 78 30 67 3.5-7.1 ~9290=11, ~9290=11...(16) QD2 LEU 69 - HA THR 110 far 0 76 0 - 6.2-7.7 HB2 LEU 116 - HA THR 110 far 0 100 0 - 8.2-10.6 QG2 VAL 53 - HA THR 110 far 0 76 0 - 8.7-10.5 QD2 LEU 116 - HA THR 110 far 0 73 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3589 from cnoeabs.peaks (8.53, 3.81, 66.23 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA THR 110 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 108 - HA THR 110 far 0 87 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 3590 from cnoeabs.peaks (8.87, 3.81, 66.23 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HA THR 110 OK 100 100 100 100 3.4-4.1 7374=100, 3722/9337=72...(12) Violated in 0 structures by 0.00 A. Peak 3591 from cnoeabs.peaks (2.19, 3.81, 66.23 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: * HB2 MET 113 + HA THR 110 OK 99 100 100 99 2.9-4.2 3724/9337=76...(11) HB3 PRO 57 - HA THR 110 far 0 97 0 - 8.1-10.1 Violated in 3 structures by 0.04 A. Peak 3592 from cnoeabs.peaks (2.27, 3.81, 66.23 ppm; 3.86 A): 2 out of 3 assignments used, quality = 0.78: * HB3 MET 113 + HA THR 110 OK 60 100 60 100 3.4-5.1 1.8/3591=76...(11) HG2 MET 113 + HA THR 110 OK 45 83 55 99 3.4-6.3 3.3/9337=66, 3.0/3591=59...(17) HG2 GLU 120 - HA THR 110 far 0 63 0 - 9.8-15.3 Violated in 14 structures by 0.21 A. Peak 3593 from cnoeabs.peaks (3.71, 4.11, 68.41 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 107 + HB THR 110 OK 100 100 100 100 3.1-4.0 3452=100, 10240/2.1=74...(8) HA LEU 108 - HB THR 110 far 0 97 0 - 5.3-6.0 HA ILE 136 - HB THR 110 far 0 100 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3594 from cnoeabs.peaks (7.82, 4.11, 68.41 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + HB THR 110 OK 100 100 100 100 2.2-3.2 7314=100, 3599/2.1=75...(12) H ARG 55 - HB THR 110 far 0 89 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 3595 from cnoeabs.peaks (3.81, 4.11, 68.41 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 110 + HB THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 104 - HB THR 110 far 0 65 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 3596 from cnoeabs.peaks (4.11, 4.11, 68.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HB THR 110 OK 100 100 - 100 Peak 3597 from cnoeabs.peaks (1.03, 4.11, 68.41 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HB THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB THR 110 far 0 78 0 - 4.1-7.9 QD2 LEU 69 - HB THR 110 far 0 76 0 - 6.5-7.5 QG2 VAL 53 - HB THR 110 far 0 76 0 - 8.6-10.6 QD2 LEU 116 - HB THR 110 far 0 73 0 - 9.3-11.4 HB2 LEU 116 - HB THR 110 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3598 from cnoeabs.peaks (8.53, 4.11, 68.41 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HB THR 110 OK 100 100 100 100 2.0-3.0 3603/2.1=83, 4.6=83...(19) H LEU 108 - HB THR 110 far 0 87 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 3599 from cnoeabs.peaks (7.82, 1.03, 21.21 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + QG2 THR 110 OK 100 100 100 100 3.5-3.8 7315=99, 7314/2.1=63...(10) H ARG 55 - QG2 THR 110 far 0 89 0 - 8.8-12.3 Violated in 20 structures by 0.41 A. Peak 3600 from cnoeabs.peaks (3.81, 1.03, 21.21 ppm; 2.76 A): 1 out of 5 assignments used, quality = 0.97: * HA THR 110 + QG2 THR 110 OK 97 100 100 97 1.9-2.7 3588=75, 3.0/3599=36...(13) HA GLN 133 - QG2 THR 110 far 0 83 0 - 7.7-9.9 HA ALA 104 - QG2 THR 110 far 0 65 0 - 8.8-9.8 HD2 PRO 118 - QG2 THR 110 far 0 90 0 - 9.2-10.2 HA LEU 66 - QG2 THR 110 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3601 from cnoeabs.peaks (4.11, 1.03, 21.21 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 110 + QG2 THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HA VAL 53 - QG2 THR 110 far 0 65 0 - 8.2-11.2 HA ARG 145 - QG2 THR 110 far 0 85 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 3602 from cnoeabs.peaks (1.03, 1.03, 21.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 110 + QG2 THR 110 OK 100 100 - 100 Peak 3603 from cnoeabs.peaks (8.53, 1.03, 21.21 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + QG2 THR 110 OK 100 100 100 100 2.8-3.8 3.6/3600=64, 4.4=64...(16) H LEU 108 - QG2 THR 110 far 0 87 0 - 6.4-7.2 Violated in 2 structures by 0.00 A. Peak 3604 from cnoeabs.peaks (8.53, 4.64, 57.42 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA GLN 111 OK 100 100 100 100 2.7-2.8 2.9=100 H LEU 108 - HA GLN 111 far 0 87 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 3605 from cnoeabs.peaks (4.64, 4.64, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HA GLN 111 OK 100 100 - 100 Peak 3606 from cnoeabs.peaks (2.00, 4.64, 57.42 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HA GLN 111 OK 100 100 100 100 2.4-2.9 2.9=100 QE MET 59 - HA GLN 111 far 0 99 0 - 5.4-8.1 QE MET 113 - HA GLN 111 far 0 100 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 3607 from cnoeabs.peaks (1.90, 4.64, 57.42 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.8-3.0 2.9=100 HB2 MET 59 - HA GLN 111 far 0 81 0 - 7.2-10.7 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 3608 from cnoeabs.peaks (2.13, 4.64, 57.42 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HA GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3609 from cnoeabs.peaks (2.78, 4.64, 57.42 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 HE2 LYS 114 + HA GLN 111 OK 32 81 40 99 2.0-6.7 3.0/9340=51, 3.0/9339=45...(18) HB2 ASN 54 - HA GLN 111 far 0 57 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3613 from cnoeabs.peaks (7.38, 4.64, 57.42 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HA GLN 111 OK 100 100 100 100 3.5-4.0 7393=97, 7404/3741=53...(14) Violated in 9 structures by 0.03 A. Peak 3614 from cnoeabs.peaks (1.65, 4.64, 57.42 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 2.4-4.2 3741=100, 1.8/3753=77...(14) HB2 PRO 57 + HA GLN 111 OK 42 100 50 84 2.9-5.8 11485/3.9=52...(5) HG13 ILE 136 - HA GLN 111 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3615 from cnoeabs.peaks (1.44, 4.64, 57.42 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HA GLN 111 OK 100 100 100 100 2.6-4.3 3753=100, 1.8/3741=83...(14) HB3 LEU 66 - HA GLN 111 far 0 96 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 3616 from cnoeabs.peaks (3.72, 2.00, 27.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 1.9-4.8 3474/1.8=100...(14) HA THR 107 + HB2 GLN 111 OK 97 97 100 100 4.6-6.8 ~9254=73, ~10165=72...(14) QA GLY 2 - HG3 PRO 52 far 6 64 10 - 6.3-44.8 Violated in 0 structures by 0.00 A. Peak 3618 from cnoeabs.peaks (4.64, 2.00, 27.32 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.4-2.9 2.9=100 HG1 THR 110 + HB2 GLN 111 OK 35 100 35 100 6.4-8.2 ~9293=74, ~9284=69...(14) HA MET 11 - HG3 PRO 52 far 4 79 5 - 7.1-33.3 HA ASP 16 - HB2 GLN 111 far 0 87 0 - 9.0-19.6 Violated in 0 structures by 0.00 A. Peak 3619 from cnoeabs.peaks (2.00, 2.00, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 111 + HB2 GLN 111 OK 100 100 - 100 HG3 PRO 52 + HG3 PRO 52 OK 99 99 - 100 Peak 3620 from cnoeabs.peaks (1.90, 2.00, 27.32 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 59 - HB2 GLN 111 far 0 81 0 - 5.2-8.6 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 6.5-8.0 HG2 PRO 12 - HG3 PRO 52 far 0 61 0 - 8.7-32.6 HG3 PRO 12 - HG3 PRO 52 far 0 69 0 - 8.8-34.0 HB3 LYS 48 - HG3 PRO 52 far 0 74 0 - 9.2-10.2 HG13 ILE 83 - HB2 GLN 111 far 0 90 0 - 9.4-12.2 HB2 LYS 48 - HG3 PRO 52 far 0 58 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3621 from cnoeabs.peaks (2.13, 2.00, 27.32 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 73 - HB2 GLN 111 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3622 from cnoeabs.peaks (2.78, 2.00, 27.32 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASN 54 + HG3 PRO 52 OK 50 56 95 95 4.7-7.8 ~10436=76, 3.5/11659=63...(7) HE2 LYS 114 + HB2 GLN 111 OK 40 81 50 100 4.3-9.0 ~9339=73, ~9340=72...(12) HE2 LYS 114 - HG3 PRO 52 far 0 79 0 - 8.4-13.8 Violated in 0 structures by 0.00 A. Peak 3626 from cnoeabs.peaks (3.72, 1.90, 27.32 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 108 + HB3 GLN 111 OK 100 100 100 100 2.0-3.1 3474=100, 3616/1.8=100...(14) HA THR 107 + HB3 GLN 111 OK 97 97 100 100 4.5-6.3 ~9254=73, ~10165=72...(14) HA ILE 136 + HG13 ILE 83 OK 50 50 100 100 5.4-6.7 10658/3.2=100...(13) HA LEU 108 - HG13 ILE 83 far 0 59 0 - 8.3-9.1 HA THR 107 - HG13 ILE 83 far 0 54 0 - 9.9-11.0 HA ILE 91 - HG13 ILE 83 far 0 42 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3628 from cnoeabs.peaks (4.64, 1.90, 27.32 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.8-3.0 2.9=100 HG1 THR 110 + HB3 GLN 111 OK 95 100 95 100 5.5-8.1 ~9293=74, ~9284=69...(17) HA LEU 87 - HG13 ILE 83 far 0 58 0 - 8.2-9.0 HG1 THR 110 - HG13 ILE 83 far 0 59 0 - 8.3-10.5 HA ASN 139 - HG13 ILE 83 far 0 57 0 - 8.9-10.2 HA ASP 16 - HB3 GLN 111 far 0 87 0 - 9.5-20.1 Violated in 0 structures by 0.00 A. Peak 3629 from cnoeabs.peaks (2.00, 1.90, 27.32 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLN 111 far 15 99 15 - 2.9-5.9 QE MET 113 - HG13 ILE 83 far 0 58 0 - 4.5-7.2 QE MET 113 - HB3 GLN 111 far 0 100 0 - 6.4-7.9 QE MET 59 - HG13 ILE 83 far 0 56 0 - 9.0-10.6 HB2 GLN 111 - HG13 ILE 83 far 0 59 0 - 9.4-12.2 HB2 GLU 90 - HG13 ILE 83 far 0 27 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3630 from cnoeabs.peaks (1.90, 1.90, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 111 + HB3 GLN 111 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 48 48 - 100 Peak 3631 from cnoeabs.peaks (2.13, 1.90, 27.32 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 73 - HG13 ILE 83 far 0 54 0 - 7.5-8.5 HG2 GLU 81 - HG13 ILE 83 far 0 53 0 - 7.7-9.5 HB VAL 73 - HB3 GLN 111 far 0 97 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3632 from cnoeabs.peaks (2.78, 1.90, 27.32 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG3 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 84 + HG13 ILE 83 OK 32 59 55 100 6.2-8.0 6931/6927=85, ~8855=78...(10) HE2 LYS 114 + HB3 GLN 111 OK 32 81 40 100 4.8-9.7 ~9339=73, ~9340=72...(10) HB3 ASN 139 - HG13 ILE 83 poor 13 36 35 - 7.2-8.6 HE3 LYS 76 - HG13 ILE 83 far 0 45 0 - 9.3-11.5 HE2 LYS 76 - HG13 ILE 83 far 0 39 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3636 from cnoeabs.peaks (8.53, 2.13, 32.11 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.0-4.0 4.7=100 H LEU 108 + HG2 GLN 111 OK 69 87 80 100 5.0-7.3 4.4/10165=67...(15) Violated in 0 structures by 0.00 A. Peak 3637 from cnoeabs.peaks (4.64, 2.13, 32.11 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 HG1 THR 110 - HG2 GLN 111 far 5 100 5 - 5.3-8.0 HA ASP 16 - HG2 GLN 111 far 0 87 0 - 8.2-18.6 Violated in 0 structures by 0.00 A. Peak 3638 from cnoeabs.peaks (2.00, 2.13, 32.11 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 59 - HG2 GLN 111 poor 19 99 30 64 3.4-5.7 10409/8373=27...(8) QE MET 113 - HG2 GLN 111 far 0 100 0 - 7.2-9.2 HB VAL 63 - HG2 GLN 111 far 0 99 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 3639 from cnoeabs.peaks (1.90, 2.13, 32.11 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 - HG2 GLN 111 far 8 81 10 - 3.7-8.9 HB ILE 101 - HG2 GLN 111 far 0 100 0 - 8.4-11.8 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3640 from cnoeabs.peaks (2.13, 2.13, 32.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG2 GLN 111 OK 100 100 - 100 Peak 3641 from cnoeabs.peaks (2.78, 2.13, 32.11 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 GLN 111 poor 12 81 30 49 4.1-9.7 3609/3.9=18...(7) Violated in 0 structures by 0.00 A. Peak 3642 from cnoeabs.peaks (6.88, 2.13, 32.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.1-4.1 3.5=100 HD2 HIS 14 - HG2 GLN 111 far 0 96 0 - 8.8-19.8 Violated in 0 structures by 0.00 A. Peak 3645 from cnoeabs.peaks (8.53, 2.78, 32.11 ppm; 5.26 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.9-4.3 4.7=100 H LEU 108 + HG3 GLN 111 OK 78 87 90 99 3.7-7.4 4.4/9254=67, ~10220=56...(15) Violated in 0 structures by 0.00 A. Peak 3646 from cnoeabs.peaks (4.64, 2.78, 32.11 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 HG1 THR 110 + HG3 GLN 111 OK 80 100 80 100 3.7-8.8 ~9284=82, 2.8/9283=56...(14) HA ASP 16 - HG3 GLN 111 far 4 87 5 - 7.2-19.7 Violated in 0 structures by 0.00 A. Peak 3647 from cnoeabs.peaks (2.00, 2.78, 32.11 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 59 + HG3 GLN 111 OK 85 99 95 90 3.6-6.3 10409/8372=63...(9) QE MET 113 - HG3 GLN 111 far 0 100 0 - 7.1-9.3 HB VAL 63 - HG3 GLN 111 far 0 99 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 3648 from cnoeabs.peaks (1.90, 2.78, 32.11 ppm; 5.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 - HG3 GLN 111 poor 17 81 35 59 4.9-8.8 4.2/3647=31...(4) HB3 LEU 69 - HG3 GLN 111 far 0 99 0 - 7.2-9.8 HB ILE 101 - HG3 GLN 111 far 0 100 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3649 from cnoeabs.peaks (2.13, 2.78, 32.11 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3650 from cnoeabs.peaks (2.78, 2.78, 32.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 111 + HG3 GLN 111 OK 100 100 - 100 Peak 3651 from cnoeabs.peaks (6.88, 2.78, 32.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.1-3.8 3.5=100 HD2 HIS 14 - HG3 GLN 111 far 0 96 0 - 9.7-20.9 Violated in 0 structures by 0.00 A. Peak 3654 from cnoeabs.peaks (9.19, 3.91, 62.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HA TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 H ASP 65 - HA TYR 112 far 0 100 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 3655 from cnoeabs.peaks (3.91, 3.91, 62.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HA TYR 112 OK 100 100 - 100 Peak 3656 from cnoeabs.peaks (3.25, 3.91, 62.06 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3657 from cnoeabs.peaks (3.41, 3.91, 62.06 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3658 from cnoeabs.peaks (6.93, 3.91, 62.06 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 3661 from cnoeabs.peaks (8.12, 3.91, 62.06 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 115 + HA TYR 112 OK 100 100 100 100 3.7-4.3 7415=100, 7433/10245=89...(11) H THR 107 - HA TYR 112 far 0 57 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3665 from cnoeabs.peaks (9.19, 3.25, 38.88 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.2-2.8 4.0=100 H ASP 65 - HB2 TYR 112 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 3666 from cnoeabs.peaks (3.91, 3.25, 38.88 ppm; 6.25 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3667 from cnoeabs.peaks (3.25, 3.25, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB2 TYR 112 OK 100 100 - 100 Peak 3668 from cnoeabs.peaks (3.41, 3.25, 38.88 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 74 - HB2 TYR 112 far 0 98 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3669 from cnoeabs.peaks (6.93, 3.25, 38.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 3672 from cnoeabs.peaks (3.61, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HB3 TYR 112 OK 100 100 100 100 2.3-4.6 3528=100, 3527/1.8=98...(9) Violated in 0 structures by 0.00 A. Peak 3673 from cnoeabs.peaks (9.19, 3.41, 38.88 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.4-3.0 4.0=100 H ASP 65 - HB3 TYR 112 far 0 100 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 3674 from cnoeabs.peaks (3.91, 3.41, 38.88 ppm; 6.26 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3675 from cnoeabs.peaks (3.25, 3.41, 38.88 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB3 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3676 from cnoeabs.peaks (3.41, 3.41, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB3 TYR 112 OK 100 100 - 100 Peak 3679 from cnoeabs.peaks (8.87, 3.41, 38.88 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB3 TYR 112 OK 100 100 100 100 1.9-3.8 4.7=100 Violated in 0 structures by 0.00 A. Peak 3680 from cnoeabs.peaks (8.87, 4.00, 60.14 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HA MET 113 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3681 from cnoeabs.peaks (4.00, 4.00, 60.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 113 + HA MET 113 OK 100 100 - 100 Peak 3682 from cnoeabs.peaks (2.19, 4.00, 60.14 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 0 100 0 - 7.7-10.0 HG2 PRO 129 - HA MET 113 far 0 87 0 - 9.3-11.7 HB3 PRO 57 - HA MET 113 far 0 97 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3683 from cnoeabs.peaks (2.27, 4.00, 60.14 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.3-3.9 3.7=100 HG2 GLU 120 - HA MET 113 far 0 63 0 - 5.7-10.2 Violated in 0 structures by 0.00 A. Peak 3684 from cnoeabs.peaks (2.25, 4.00, 60.14 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + HA MET 113 OK 100 100 100 100 2.3-3.9 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3685 from cnoeabs.peaks (2.75, 4.00, 60.14 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.8 3.7=100 HE2 LYS 114 - HA MET 113 poor 16 97 25 68 4.6-8.7 3809/3.6=28, 3694/3.0=15...(8) HB3 GLU 120 - HA MET 113 far 0 76 0 - 5.6-8.8 HB3 MET 46 - HA MET 113 far 0 63 0 - 8.0-9.6 HB3 TYR 70 - HA MET 113 far 0 83 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 3686 from cnoeabs.peaks (1.99, 4.00, 60.14 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 3.4-4.2 3723=100, 3724/3.0=94...(19) HB2 GLN 111 - HA MET 113 far 0 100 0 - 7.6-8.4 QE MET 59 - HA MET 113 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3687 from cnoeabs.peaks (7.38, 4.00, 60.14 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HA MET 113 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3688 from cnoeabs.peaks (3.81, 2.19, 33.22 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 2.9-4.2 3591=100, 9337/3724=99...(11) HD2 PRO 118 - HB2 MET 113 far 0 90 0 - 6.6-7.9 HA GLN 133 - HB2 MET 113 far 0 83 0 - 6.8-8.8 HB2 SER 127 - HB2 MET 113 far 0 57 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 3689 from cnoeabs.peaks (8.87, 2.19, 33.22 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-3.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 3690 from cnoeabs.peaks (4.00, 2.19, 33.22 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 88 100 90 98 3.8-5.6 3.0/7398=77, 3699/1.8=35...(15) HB3 SER 127 - HB2 MET 113 far 0 97 0 - 8.3-14.2 Violated in 0 structures by 0.00 A. Peak 3691 from cnoeabs.peaks (2.19, 2.19, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 113 + HB2 MET 113 OK 100 100 - 100 Peak 3692 from cnoeabs.peaks (2.27, 2.19, 33.22 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 113 + HB2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 113 + HB2 MET 113 OK 83 83 100 100 2.5-3.0 3.0=100 HG2 GLU 120 - HB2 MET 113 far 0 63 0 - 5.8-12.3 HG3 PRO 129 - HB2 MET 113 far 0 99 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3693 from cnoeabs.peaks (2.25, 2.19, 33.22 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HB2 MET 113 far 0 96 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3694 from cnoeabs.peaks (2.75, 2.19, 33.22 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 - HB2 MET 113 poor 16 97 25 65 2.0-8.6 3809/7398=21...(9) HB3 GLU 120 - HB2 MET 113 far 0 76 0 - 6.5-11.5 HB3 MET 46 - HB2 MET 113 far 0 63 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3695 from cnoeabs.peaks (1.99, 2.19, 33.22 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 1.9-2.5 3724=100, 3704/1.8=82...(14) HB2 GLN 111 - HB2 MET 113 far 0 100 0 - 7.0-8.8 QE MET 59 - HB2 MET 113 far 0 100 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 3696 from cnoeabs.peaks (7.38, 2.19, 33.22 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB2 MET 113 OK 100 100 100 100 2.3-3.8 7398=100, 3.0/7384=83...(21) Violated in 0 structures by 0.00 A. Peak 3697 from cnoeabs.peaks (3.81, 2.27, 33.22 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 110 + HB3 MET 113 OK 100 100 100 100 3.4-5.1 3591/1.8=96...(11) HB2 SER 100 - HG2 GLN 62 far 0 43 0 - 5.7-14.9 HD2 PRO 118 - HB3 MET 113 far 0 90 0 - 6.0-7.5 HA GLN 133 - HB3 MET 113 far 0 83 0 - 6.4-8.7 HB2 SER 127 - HB3 MET 113 far 0 57 0 - 7.9-13.0 HA ALA 104 - HG2 GLN 62 far 0 30 0 - 8.8-14.4 Violated in 9 structures by 0.09 A. Peak 3698 from cnoeabs.peaks (8.87, 2.27, 33.22 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB3 MET 113 OK 100 100 100 100 2.1-3.6 4.1=96, 7384/1.8=89...(18) Violated in 0 structures by 0.00 A. Peak 3699 from cnoeabs.peaks (4.00, 2.27, 33.22 ppm; 4.06 A): 2 out of 6 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HA LYS 114 + HB3 MET 113 OK 72 100 75 96 3.8-5.4 ~7398=44, 3.0/7399=42...(14) HA VAL 63 - HG2 GLN 62 far 0 30 0 - 5.8-6.6 HB3 SER 127 - HB3 MET 113 far 0 97 0 - 6.9-13.2 HB3 SER 100 - HG2 GLN 62 far 0 49 0 - 7.3-16.1 HB THR 107 - HG2 GLN 62 far 0 43 0 - 9.0-14.6 Violated in 0 structures by 0.00 A. Peak 3700 from cnoeabs.peaks (2.19, 2.27, 33.22 ppm; 3.07 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 12 - HG2 GLN 62 far 0 38 0 - 4.0-21.8 HB2 GLN 25 - HG2 GLN 62 far 0 29 0 - 7.5-11.2 HG2 PRO 129 - HB3 MET 113 far 0 87 0 - 8.6-12.5 HB2 MET 46 - HB3 MET 113 far 0 100 0 - 8.7-11.6 HB3 PRO 57 - HG2 GLN 62 far 0 51 0 - 9.4-12.8 HB3 PRO 57 - HB3 MET 113 far 0 97 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3701 from cnoeabs.peaks (2.27, 2.27, 33.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HB3 MET 113 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 45 45 - 100 Peak 3702 from cnoeabs.peaks (2.25, 2.27, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HB3 MET 113 + HB3 MET 113 OK 83 83 - 100 Reference assignment not found: HG2 MET 113 - HB3 MET 113 Peak 3703 from cnoeabs.peaks (2.75, 2.27, 33.22 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 - HB3 MET 113 poor 19 97 20 - 2.9-8.6 HB2 ASN 96 - HG2 GLN 62 far 3 51 5 - 4.3-10.2 HB3 GLU 120 - HB3 MET 113 far 0 76 0 - 6.6-11.3 HB3 MET 46 - HB3 MET 113 far 0 63 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 3704 from cnoeabs.peaks (1.99, 2.27, 33.22 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * QE MET 113 + HB3 MET 113 OK 100 100 100 100 1.9-3.6 3724/1.8=96, 4.2=72...(11) QE MET 11 - HG2 GLN 62 far 3 52 5 - 3.7-17.7 QE MET 59 - HG2 GLN 62 far 0 56 0 - 6.1-10.2 HB VAL 63 - HG2 GLN 62 far 0 57 0 - 6.6-7.6 HB2 GLN 111 - HB3 MET 113 far 0 100 0 - 7.4-9.4 QE MET 59 - HB3 MET 113 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3705 from cnoeabs.peaks (7.38, 2.27, 33.22 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB3 MET 113 OK 100 100 100 100 2.7-4.2 4.7=100 Violated in 0 structures by 0.00 A. Peak 3706 from cnoeabs.peaks (8.87, 2.25, 32.48 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HG2 MET 113 OK 100 100 100 100 1.9-4.5 7387/1.8=90, 7384/3.0=70...(23) H ASN 84 - HG2 MET 113 far 0 76 0 - 9.2-13.0 Violated in 8 structures by 0.11 A. Peak 3707 from cnoeabs.peaks (4.00, 2.25, 32.48 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.3-3.9 3.7=100 HA LYS 114 - HG2 MET 113 poor 19 100 20 97 3.0-6.5 3.0/3713=43, ~7398=33...(15) HB3 SER 127 - HG2 MET 113 far 0 97 0 - 8.8-12.8 HA LEU 69 - HG2 MET 113 far 0 100 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3708 from cnoeabs.peaks (2.19, 2.25, 32.48 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 9.1-12.7 HG2 PRO 129 - HG2 MET 113 far 0 87 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3709 from cnoeabs.peaks (2.27, 2.25, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 MET 113 + HG2 MET 113 OK 83 83 - 100 Reference assignment not found: HB3 MET 113 - HG2 MET 113 Peak 3710 from cnoeabs.peaks (2.25, 2.25, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 113 + HG2 MET 113 OK 100 100 - 100 Peak 3711 from cnoeabs.peaks (2.75, 2.25, 32.48 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 MET 113 far 5 97 5 - 4.2-9.8 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 6.4-11.5 HB3 MET 46 - HG2 MET 113 far 0 63 0 - 9.1-12.2 HB3 TYR 70 - HG2 MET 113 far 0 83 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3712 from cnoeabs.peaks (1.99, 2.25, 32.48 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 2.9-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 100 0 - 7.7-10.4 QE MET 59 - HG2 MET 113 far 0 100 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (7.38, 2.25, 32.48 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HG2 MET 113 OK 100 100 100 100 2.6-5.3 7398/3.0=95, 3.0/3706=89...(23) Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (8.87, 2.75, 32.48 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HG3 MET 113 OK 100 100 100 100 2.1-4.0 7387=100, 3706/1.8=68...(23) H ASN 84 - HG3 MET 113 far 0 76 0 - 9.3-12.6 Violated in 2 structures by 0.01 A. Peak 3715 from cnoeabs.peaks (4.00, 2.75, 32.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.8 3.7=100 HA LYS 114 - HG3 MET 113 far 15 100 15 - 3.2-6.7 HB3 SER 127 - HG3 MET 113 far 0 97 0 - 7.9-13.2 Violated in 0 structures by 0.00 A. Peak 3716 from cnoeabs.peaks (2.19, 2.75, 32.48 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 57 - HG3 MET 113 far 0 97 0 - 9.1-14.1 HG2 PRO 129 - HG3 MET 113 far 0 87 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 3717 from cnoeabs.peaks (2.27, 2.75, 32.48 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 113 + HG3 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG3 MET 113 far 0 63 0 - 6.3-11.1 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 9.2-15.8 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3718 from cnoeabs.peaks (2.25, 2.75, 32.48 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HG3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 113 + HG3 MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 9.2-15.8 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3719 from cnoeabs.peaks (2.75, 2.75, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 113 + HG3 MET 113 OK 100 100 - 100 Peak 3720 from cnoeabs.peaks (1.99, 2.75, 32.48 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.5-3.3 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 100 0 - 6.9-9.9 QE MET 59 - HG3 MET 113 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (8.87, 1.99, 15.64 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + QE MET 113 OK 100 100 100 100 1.8-4.1 3.0/3723=63...(20) H ASN 84 - QE MET 113 far 0 76 0 - 7.4-9.7 Violated in 13 structures by 0.18 A. Peak 3723 from cnoeabs.peaks (4.00, 1.99, 15.64 ppm; 3.62 A): 1 out of 9 assignments used, quality = 1.00: * HA MET 113 + QE MET 113 OK 100 100 100 100 3.4-4.2 3.0/3724=72, 3686=58...(19) HA LYS 114 - QE MET 113 far 0 100 0 - 4.6-6.4 HB3 SER 127 - QE MET 113 far 0 97 0 - 7.0-11.3 HB THR 107 - QE MET 113 far 0 87 0 - 8.8-10.3 HA GLU 81 - QE MET 113 far 0 76 0 - 8.8-11.2 HB3 SER 138 - QE MET 113 far 0 100 0 - 8.8-10.3 HA LEU 69 - QE MET 113 far 0 100 0 - 8.9-11.8 HB2 SER 103 - QE MET 113 far 0 95 0 - 9.5-11.6 HB2 SER 138 - QE MET 113 far 0 100 0 - 9.9-11.3 Violated in 18 structures by 0.37 A. Peak 3724 from cnoeabs.peaks (2.19, 1.99, 15.64 ppm; 2.97 A): 1 out of 5 assignments used, quality = 0.99: * HB2 MET 113 + QE MET 113 OK 99 100 100 99 1.9-2.5 1.8/3704=46, 3.0/3727=46...(13) HG2 PRO 129 - QE MET 113 far 0 87 0 - 9.0-10.7 HB3 PRO 57 - QE MET 113 far 0 97 0 - 9.3-10.7 HB3 LYS 86 - QE MET 113 far 0 93 0 - 9.3-13.7 HB2 MET 46 - QE MET 113 far 0 100 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3725 from cnoeabs.peaks (2.27, 1.99, 15.64 ppm; 2.82 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 113 + QE MET 113 OK 98 100 100 98 1.9-3.6 1.8/3724=69, 3704=43...(10) HG2 MET 113 + QE MET 113 OK 82 83 100 99 2.9-3.4 1.8/3727=60, 3.3=59...(15) HG2 GLU 120 - QE MET 113 far 0 63 0 - 5.7-10.9 HG2 GLU 131 - QE MET 113 far 0 100 0 - 7.8-11.8 HG3 PRO 129 - QE MET 113 far 0 99 0 - 8.8-10.5 HG3 GLU 81 - QE MET 113 far 0 90 0 - 9.5-12.9 Violated in 4 structures by 0.03 A. Peak 3726 from cnoeabs.peaks (2.25, 1.99, 15.64 ppm; 2.98 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + QE MET 113 OK 100 100 100 100 2.9-3.4 3.3=70, 1.8/3727=67...(15) HB3 MET 113 + QE MET 113 OK 82 83 100 99 1.9-3.6 1.8/3724=75, 3.0/3727=46...(10) HG2 GLU 131 - QE MET 113 far 0 76 0 - 7.8-11.8 HG3 PRO 129 - QE MET 113 far 0 96 0 - 8.8-10.5 Violated in 2 structures by 0.01 A. Peak 3727 from cnoeabs.peaks (2.75, 1.99, 15.64 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * HG3 MET 113 + QE MET 113 OK 100 100 100 100 2.5-3.3 3.3=85, 3.0/3724=57...(18) HE2 LYS 114 - QE MET 113 poor 19 97 20 - 3.1-8.2 HB3 GLU 120 - QE MET 113 far 0 76 0 - 6.8-10.6 HB3 ASP 137 - QE MET 113 far 0 100 0 - 7.6-10.0 HB3 TYR 70 - QE MET 113 far 0 83 0 - 8.8-11.9 HB3 MET 46 - QE MET 113 far 0 63 0 - 9.0-11.7 Violated in 2 structures by 0.01 A. Peak 3728 from cnoeabs.peaks (1.99, 1.99, 15.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 113 + QE MET 113 OK 100 100 - 100 Peak 3729 from cnoeabs.peaks (7.38, 1.99, 15.64 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + QE MET 113 OK 100 100 100 100 3.6-4.6 7402=92, 7398/3724=68...(19) Violated in 16 structures by 0.20 A. Peak 3730 from cnoeabs.peaks (7.38, 4.00, 58.65 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.7-2.8 3.0=100 H ARG 49 - HA LYS 114 far 0 100 0 - 9.5-12.5 H GLY 77 - HA LEU 69 far 0 48 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3731 from cnoeabs.peaks (4.00, 4.00, 58.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HA LYS 114 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 89 89 - 100 HA LEU 69 + HA LEU 69 OK 75 75 - 100 Peak 3732 from cnoeabs.peaks (1.65, 4.00, 58.65 ppm; 3.06 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 68 - HA LEU 69 far 0 69 0 - 4.1-4.5 HB VAL 71 - HA LEU 69 far 0 64 0 - 5.0-5.2 HB2 LEU 95 - HA LEU 69 far 0 64 0 - 5.2-7.5 HB2 PRO 57 - HA LYS 114 far 0 100 0 - 7.4-11.0 HG2 ARG 124 - HA GLU 122 far 0 82 0 - 8.1-9.3 HG13 ILE 136 - HA LYS 114 far 0 100 0 - 8.6-10.5 HB2 PRO 57 - HA LEU 69 far 0 75 0 - 9.7-12.8 HG2 ARG 124 - HA LEU 69 far 0 68 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3733 from cnoeabs.peaks (1.44, 4.00, 58.65 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 91 - HA LEU 69 far 0 65 0 - 5.5-6.7 HB3 LYS 123 - HA GLU 122 far 0 82 0 - 6.1-6.6 HB3 LEU 66 - HA LEU 69 far 0 68 0 - 7.1-7.7 HG LEU 126 - HA GLU 122 far 0 60 0 - 7.9-11.4 HB2 LYS 76 - HA LEU 69 far 0 57 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3734 from cnoeabs.peaks (0.45, 4.00, 58.65 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.1-3.7 3.6=100 QG2 VAL 82 - HA LEU 69 far 0 46 0 - 5.8-6.5 Violated in 6 structures by 0.01 A. Peak 3735 from cnoeabs.peaks (1.05, 4.00, 58.65 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.1-3.7 3777=100, 2.9/3737=43...(23) QG2 THR 110 - HA LYS 114 far 8 78 10 - 3.8-5.6 QG2 VAL 53 - HA LYS 114 far 0 100 0 - 4.5-6.4 HG13 ILE 91 - HA LEU 69 far 0 74 0 - 4.9-6.7 HB2 LEU 116 - HA LEU 69 far 0 61 0 - 6.7-8.9 HB2 LEU 116 - HA LYS 114 far 0 89 0 - 7.0-8.8 QD2 LEU 26 - HA LEU 69 far 0 52 0 - 7.5-9.2 Violated in 6 structures by 0.08 A. Peak 3736 from cnoeabs.peaks (1.41, 4.00, 58.65 ppm; 3.68 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 114 + HA LYS 114 OK 100 100 100 100 1.9-4.5 3788=72, 1.8/3799=64...(33) HB2 LEU 69 + HA LEU 69 OK 48 48 100 100 2.6-2.9 3.0=100 HG12 ILE 91 - HA LEU 69 far 0 59 0 - 5.5-6.7 HG LEU 116 - HA LYS 114 far 0 100 0 - 6.5-7.6 HG LEU 116 - HA LEU 69 far 0 74 0 - 6.7-8.7 HG2 ARG 49 - HA LYS 114 far 0 81 0 - 7.8-11.7 HG2 ARG 49 - HA GLU 122 far 0 66 0 - 8.7-12.2 HB2 ARG 109 - HA LYS 114 far 0 65 0 - 9.2-11.4 HB2 ARG 109 - HA LEU 69 far 0 42 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3737 from cnoeabs.peaks (1.49, 4.00, 58.65 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 114 + HA LYS 114 OK 100 100 100 100 3.0-4.3 3799=74, 2.9/3777=63...(33) HB2 GLU 122 + HA GLU 122 OK 74 74 100 100 2.3-2.9 3.0=100 HB2 LYS 123 - HA GLU 122 far 0 60 0 - 5.8-6.4 HG3 PRO 57 - HA LYS 114 far 0 68 0 - 7.7-11.1 HG LEU 126 - HA GLU 122 far 0 48 0 - 7.9-11.4 HB3 LEU 29 - HA LEU 69 far 0 74 0 - 8.7-11.8 HG3 PRO 57 - HA LEU 69 far 0 44 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 3738 from cnoeabs.peaks (2.76, 4.00, 58.65 ppm; 3.93 A): 1 out of 9 assignments used, quality = 1.00: * HE2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.0-4.3 3810=67, 3784/3777=62...(26) HG3 MET 113 - HA LYS 114 far 15 97 15 - 3.2-6.7 HE2 LYS 76 - HA LEU 69 far 0 75 0 - 6.7-10.5 HB3 TYR 119 - HA GLU 122 far 0 62 0 - 6.8-8.1 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 7.3-9.0 HE3 LYS 76 - HA LEU 69 far 0 75 0 - 8.1-11.0 HG3 GLN 111 - HA LEU 69 far 0 54 0 - 8.1-11.4 HB3 TYR 119 - HA LYS 114 far 0 76 0 - 9.1-11.7 HB2 ASN 96 - HA LEU 69 far 0 54 0 - 9.3-11.7 Violated in 7 structures by 0.10 A. Peak 3739 from cnoeabs.peaks (2.82, 4.00, 58.65 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.0-4.7 3821=76, 3827/3737=73...(31) HB3 ASN 54 - HA LYS 114 far 0 97 0 - 9.5-14.0 HB2 ASN 128 - HA GLU 122 far 0 62 0 - 9.8-12.9 Violated in 6 structures by 0.08 A. Peak 3740 from cnoeabs.peaks (8.12, 4.00, 58.65 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA LYS 114 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3741 from cnoeabs.peaks (4.64, 1.65, 33.25 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HB2 LYS 114 OK 100 100 100 100 2.4-4.2 3753/1.8=77, 3614=70...(14) HG1 THR 110 - HB2 LYS 114 far 0 100 0 - 5.7-8.7 Violated in 0 structures by 0.00 A. Peak 3742 from cnoeabs.peaks (7.38, 1.65, 33.25 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-3.6 7404=100, 3754/1.8=69...(18) Violated in 3 structures by 0.04 A. Peak 3743 from cnoeabs.peaks (4.00, 1.65, 33.25 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.5-6.5 HB THR 107 - HB2 LYS 114 far 0 87 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3744 from cnoeabs.peaks (1.65, 1.65, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 114 + HB2 LYS 114 OK 100 100 - 100 Peak 3745 from cnoeabs.peaks (1.44, 1.65, 33.25 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HB2 LYS 114 far 0 96 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 3746 from cnoeabs.peaks (0.45, 1.65, 33.25 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3747 from cnoeabs.peaks (1.05, 1.65, 33.25 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 QG2 THR 110 + HB2 LYS 114 OK 37 78 55 86 2.7-5.2 9290/3789=30...(11) QG2 VAL 53 - HB2 LYS 114 far 10 100 10 - 4.1-6.2 HB2 LEU 116 - HB2 LYS 114 far 0 89 0 - 6.5-9.0 QD2 LEU 26 - HB2 LYS 114 far 0 78 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3748 from cnoeabs.peaks (1.41, 1.65, 33.25 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.5 3789=100, 1.8/3800=74...(40) HG LEU 116 - HB2 LYS 114 far 0 100 0 - 5.1-7.0 HB2 ARG 109 - HB2 LYS 114 far 0 65 0 - 7.9-11.6 HB2 LEU 69 - HB2 LYS 114 far 0 73 0 - 9.1-10.9 Violated in 6 structures by 0.01 A. Peak 3749 from cnoeabs.peaks (1.49, 1.65, 33.25 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-4.1 3800=100, 1.8/3789=78...(39) HG3 PRO 57 - HB2 LYS 114 far 0 68 0 - 5.0-9.0 Violated in 10 structures by 0.15 A. Peak 3750 from cnoeabs.peaks (2.76, 1.65, 33.25 ppm; 4.90 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.9-4.1 4.9=100 HG3 GLN 111 - HB2 LYS 114 poor 19 81 30 80 4.7-7.4 3.9/3741=67...(5) HG3 MET 113 - HB2 LYS 114 far 15 97 15 - 3.7-8.5 HB3 PHE 43 - HB2 LYS 114 far 0 95 0 - 9.3-12.4 HB2 ASN 54 - HB2 LYS 114 far 0 98 0 - 9.3-13.2 HB3 TYR 119 - HB2 LYS 114 far 0 76 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3751 from cnoeabs.peaks (2.82, 1.65, 33.25 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.9-3.7 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 0 97 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 3752 from cnoeabs.peaks (8.12, 1.65, 33.25 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 LYS 114 OK 100 100 100 100 2.3-3.6 7420=100, 7421/1.8=90...(15) Violated in 0 structures by 0.00 A. Peak 3753 from cnoeabs.peaks (4.64, 1.44, 33.25 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HB3 LYS 114 OK 100 100 100 100 2.6-4.3 3615=92, 3741/1.8=76...(14) HG1 THR 110 - HB3 LYS 114 far 0 100 0 - 7.0-9.2 Violated in 1 structures by 0.01 A. Peak 3754 from cnoeabs.peaks (7.38, 1.44, 33.25 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.2-3.6 7404/1.8=83, 7405=65...(17) H ARG 49 - HB3 LYS 114 far 0 100 0 - 10.0-13.6 Violated in 10 structures by 0.08 A. Peak 3755 from cnoeabs.peaks (4.00, 1.44, 33.25 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 5.4-6.6 HB THR 107 - HB3 LYS 114 far 0 87 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3756 from cnoeabs.peaks (1.65, 1.44, 33.25 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 57 - HB3 LYS 114 far 0 100 0 - 4.6-8.9 HG13 ILE 136 - HB3 LYS 114 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3757 from cnoeabs.peaks (1.44, 1.44, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HB3 LYS 114 OK 100 100 - 100 Peak 3758 from cnoeabs.peaks (0.45, 1.44, 33.25 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3759 from cnoeabs.peaks (1.05, 1.44, 33.25 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-2.9 2.9=100 QG2 VAL 53 + HB3 LYS 114 OK 47 100 60 78 3.3-5.6 8236/10260=41...(9) QG2 THR 110 - HB3 LYS 114 poor 20 78 25 - 3.9-6.0 HB2 LEU 116 - HB3 LYS 114 far 0 89 0 - 6.5-9.2 QD2 LEU 26 - HB3 LYS 114 far 0 78 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 3760 from cnoeabs.peaks (1.41, 1.44, 33.25 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.4-4.1 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 100 0 - 5.2-7.0 HB2 ARG 109 - HB3 LYS 114 far 0 65 0 - 8.6-11.8 HG2 ARG 49 - HB3 LYS 114 far 0 81 0 - 8.9-12.8 HB2 LEU 69 - HB3 LYS 114 far 0 73 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3761 from cnoeabs.peaks (1.49, 1.44, 33.25 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 3.5-4.2 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 7 68 10 - 4.8-8.5 Violated in 7 structures by 0.02 A. Peak 3762 from cnoeabs.peaks (2.76, 1.44, 33.25 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.4-4.4 4.9=100 HG3 GLN 111 + HB3 LYS 114 OK 79 81 100 98 4.8-7.5 3.9/3753=97, 3750/1.8=27...(5) HG3 MET 113 + HB3 LYS 114 OK 27 97 30 94 4.7-8.5 7410/3754=47, ~3690=35...(8) HB3 PHE 43 - HB3 LYS 114 far 0 95 0 - 8.3-11.4 HB2 ASN 54 - HB3 LYS 114 far 0 98 0 - 8.4-11.9 HB3 TYR 119 - HB3 LYS 114 far 0 76 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3763 from cnoeabs.peaks (2.82, 1.44, 33.25 ppm; 6.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.5-4.5 4.9=100 HB3 ASN 54 - HB3 LYS 114 far 0 97 0 - 7.4-12.7 Violated in 0 structures by 0.00 A. Peak 3764 from cnoeabs.peaks (8.12, 1.44, 33.25 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.1-3.4 7421=100, 7420/1.8=80...(14) Violated in 0 structures by 0.00 A. Peak 3765 from cnoeabs.peaks (7.38, 0.45, 24.49 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.8-4.7 7406=100, 7404/2.9=90...(29) Violated in 7 structures by 0.06 A. Peak 3766 from cnoeabs.peaks (4.00, 0.45, 24.49 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.1-3.7 3.6=100 HA MET 113 - HG2 LYS 114 far 0 100 0 - 6.1-7.7 HB THR 107 - HG2 LYS 114 far 0 87 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 3767 from cnoeabs.peaks (1.65, 0.45, 24.49 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 PRO 57 - HG2 LYS 114 far 0 100 0 - 5.6-10.6 HG13 ILE 136 - HG2 LYS 114 far 0 100 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 3768 from cnoeabs.peaks (1.44, 0.45, 24.49 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 LEU 66 - HG2 LYS 114 far 0 96 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3769 from cnoeabs.peaks (0.45, 0.45, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG2 LYS 114 OK 100 100 - 100 Peak 3770 from cnoeabs.peaks (1.05, 0.45, 24.49 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 53 - HG2 LYS 114 poor 20 100 20 - 2.7-6.9 QG2 THR 110 - HG2 LYS 114 poor 17 78 40 55 2.0-5.7 9290/2.9=16...(8) HB2 LEU 116 - HG2 LYS 114 far 0 89 0 - 8.0-10.5 QD2 LEU 26 - HG2 LYS 114 far 0 78 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3771 from cnoeabs.peaks (1.41, 0.45, 24.49 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 116 - HG2 LYS 114 far 0 100 0 - 6.7-8.9 HB2 ARG 109 - HG2 LYS 114 far 0 65 0 - 7.5-12.7 HG2 ARG 49 - HG2 LYS 114 far 0 81 0 - 9.1-14.0 HB2 LEU 69 - HG2 LYS 114 far 0 73 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3772 from cnoeabs.peaks (1.49, 0.45, 24.49 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 PRO 57 - HG2 LYS 114 far 0 68 0 - 5.4-9.4 Violated in 0 structures by 0.00 A. Peak 3773 from cnoeabs.peaks (2.76, 0.45, 24.49 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.1-4.0 3.7=100 HG3 MET 113 - HG2 LYS 114 far 10 97 10 - 4.0-9.6 HG3 GLN 111 - HG2 LYS 114 far 8 81 10 - 4.3-8.5 HB2 ASN 54 - HG2 LYS 114 far 0 98 0 - 6.9-12.8 HB3 PHE 43 - HG2 LYS 114 far 0 95 0 - 8.8-13.5 Violated in 7 structures by 0.02 A. Peak 3774 from cnoeabs.peaks (2.82, 0.45, 24.49 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.7 3.7=100 HB3 ASN 54 - HG2 LYS 114 far 0 97 0 - 7.8-13.8 Violated in 0 structures by 0.00 A. Peak 3776 from cnoeabs.peaks (7.38, 1.05, 24.49 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-4.7 7404/2.9=81, 7406/1.8=76...(26) Violated in 11 structures by 0.10 A. Peak 3777 from cnoeabs.peaks (4.00, 1.05, 24.49 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.1-3.7 3735=98, 3737/2.9=43...(24) HA MET 113 - HG3 LYS 114 far 0 100 0 - 5.6-7.8 Violated in 6 structures by 0.08 A. Peak 3778 from cnoeabs.peaks (1.65, 1.05, 24.49 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 PRO 57 - HG3 LYS 114 far 0 100 0 - 4.6-10.4 HG13 ILE 136 - HG3 LYS 114 far 0 100 0 - 7.6-11.9 Violated in 0 structures by 0.00 A. Peak 3779 from cnoeabs.peaks (1.44, 1.05, 24.49 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 LEU 66 - HG3 LYS 114 far 0 96 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3780 from cnoeabs.peaks (0.45, 1.05, 24.49 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3781 from cnoeabs.peaks (1.05, 1.05, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 114 + HG3 LYS 114 OK 100 100 - 100 Peak 3782 from cnoeabs.peaks (1.41, 1.05, 24.49 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 116 - HG3 LYS 114 far 0 100 0 - 7.2-9.0 HB2 ARG 109 - HG3 LYS 114 far 0 65 0 - 7.4-12.3 HG2 ARG 49 - HG3 LYS 114 far 0 81 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3783 from cnoeabs.peaks (1.49, 1.05, 24.49 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-2.7 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 68 0 - 5.1-10.8 Violated in 0 structures by 0.00 A. Peak 3784 from cnoeabs.peaks (2.76, 1.05, 24.49 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.6-4.0 3.7=86, 1.8/3825=58...(21) HG3 MET 113 - HG3 LYS 114 far 10 97 10 - 2.8-9.0 HG3 GLN 111 - HG3 LYS 114 far 0 81 0 - 5.8-8.7 HB2 ASN 54 - HG3 LYS 114 far 0 98 0 - 8.2-13.4 HB3 PHE 43 - HG3 LYS 114 far 0 95 0 - 9.8-13.9 Violated in 15 structures by 0.13 A. Peak 3785 from cnoeabs.peaks (2.82, 1.05, 24.49 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-4.1 3.7=100 HB3 ASN 54 - HG3 LYS 114 far 0 97 0 - 6.5-14.0 Violated in 0 structures by 0.00 A. Peak 3787 from cnoeabs.peaks (7.38, 1.41, 29.25 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.8-5.5 7409/1.8=94...(30) Violated in 10 structures by 0.23 A. Peak 3788 from cnoeabs.peaks (4.00, 1.41, 29.25 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.9-4.5 3736=100, 3737/1.8=82...(34) HA MET 113 - HD2 LYS 114 far 0 100 0 - 6.2-8.9 HB THR 107 - HD2 LYS 114 far 0 87 0 - 9.4-12.4 Violated in 11 structures by 0.10 A. Peak 3789 from cnoeabs.peaks (1.65, 1.41, 29.25 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.5 3748=89, 3800/1.8=69...(40) HB2 PRO 57 - HD2 LYS 114 far 0 100 0 - 6.7-9.7 HG13 ILE 136 - HD2 LYS 114 far 0 100 0 - 7.9-12.3 Violated in 7 structures by 0.05 A. Peak 3790 from cnoeabs.peaks (1.44, 1.41, 29.25 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.4-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3791 from cnoeabs.peaks (0.45, 1.41, 29.25 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (1.05, 1.41, 29.25 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 + HD2 LYS 114 OK 47 78 70 86 1.9-4.6 9290=39, 10638/1.8=33...(14) QG2 VAL 53 - HD2 LYS 114 far 0 100 0 - 4.2-7.7 HB2 LEU 116 - HD2 LYS 114 far 0 89 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (1.41, 1.41, 29.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 114 + HD2 LYS 114 OK 100 100 - 100 Peak 3794 from cnoeabs.peaks (1.49, 1.41, 29.25 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - HD2 LYS 114 far 0 68 0 - 6.2-10.5 Violated in 0 structures by 0.00 A. Peak 3795 from cnoeabs.peaks (2.76, 1.41, 29.25 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 - HD2 LYS 114 far 0 81 0 - 5.1-8.3 HG3 MET 113 - HD2 LYS 114 far 0 97 0 - 5.8-10.2 HB2 ASN 54 - HD2 LYS 114 far 0 98 0 - 6.7-13.8 Violated in 0 structures by 0.00 A. Peak 3796 from cnoeabs.peaks (2.82, 1.41, 29.25 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 54 - HD2 LYS 114 far 0 97 0 - 8.4-15.2 Violated in 0 structures by 0.00 A. Peak 3798 from cnoeabs.peaks (7.38, 1.49, 29.25 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HD3 LYS 114 OK 100 100 100 100 4.0-5.0 7409=100, 7404/3800=91...(29) H ARG 49 - HB2 GLU 122 far 0 61 0 - 9.3-12.8 Violated in 1 structures by 0.01 A. Peak 3799 from cnoeabs.peaks (4.00, 1.49, 29.25 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.0-4.3 3737=100, 3736/1.8=75...(35) HA GLU 122 + HB2 GLU 122 OK 61 61 100 100 2.3-2.9 3.0=100 HA LYS 123 + HB2 GLU 122 OK 30 44 70 98 3.7-5.6 ~7526=37, ~4079=30...(19) HA MET 113 - HD3 LYS 114 far 0 100 0 - 7.3-8.2 HB3 SER 127 - HB2 GLU 122 far 0 55 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 3800 from cnoeabs.peaks (1.65, 1.49, 29.25 ppm; 6.80 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.1-4.1 3.6=100 HB2 PRO 57 - HD3 LYS 114 far 10 100 10 - 6.9-10.0 HG2 ARG 124 - HB2 GLU 122 far 5 54 10 - 7.5-10.1 HG13 ILE 136 - HD3 LYS 114 far 0 100 0 - 8.3-10.6 HD2 LYS 48 - HB2 GLU 122 far 0 51 0 - 8.3-13.8 HD3 LYS 48 - HB2 GLU 122 far 0 41 0 - 8.4-13.7 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (1.44, 1.49, 29.25 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.5-4.2 3.6=100 HB3 LYS 123 + HB2 GLU 122 OK 30 54 55 99 4.5-7.3 ~11034=30, 3.0/4142=27...(26) HG LEU 126 - HB2 GLU 122 far 0 38 0 - 8.7-12.2 HG2 LYS 48 - HB2 GLU 122 far 0 57 0 - 9.1-15.7 Violated in 1 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (0.45, 1.49, 29.25 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3803 from cnoeabs.peaks (1.05, 1.49, 29.25 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-2.7 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 67 78 100 85 2.2-3.8 10638=34, 9290/1.8=33...(14) QG2 VAL 53 - HD3 LYS 114 far 0 100 0 - 5.1-8.1 HB2 LEU 116 - HB2 GLU 122 far 0 48 0 - 8.8-12.0 HB2 LEU 116 - HD3 LYS 114 far 0 89 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3804 from cnoeabs.peaks (1.41, 1.49, 29.25 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 - HB2 GLU 122 far 0 42 0 - 6.4-11.0 HG LEU 116 - HD3 LYS 114 far 0 100 0 - 8.5-10.2 HB2 ARG 109 - HD3 LYS 114 far 0 65 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 3805 from cnoeabs.peaks (1.49, 1.49, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD3 LYS 114 OK 100 100 - 100 HB2 GLU 122 + HB2 GLU 122 OK 48 48 - 100 Peak 3806 from cnoeabs.peaks (2.76, 1.49, 29.25 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TYR 119 - HB2 GLU 122 far 0 39 0 - 4.6-6.9 HG3 MET 113 - HD3 LYS 114 far 0 97 0 - 4.9-9.3 HG3 GLN 111 - HD3 LYS 114 far 0 81 0 - 5.8-7.8 HB2 ASN 54 - HD3 LYS 114 far 0 98 0 - 8.5-13.8 HB2 ASP 41 - HB2 GLU 122 far 0 53 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (2.82, 1.49, 29.25 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 54 - HD3 LYS 114 far 0 97 0 - 8.2-15.4 HB3 ASP 41 - HB2 GLU 122 far 0 42 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 3809 from cnoeabs.peaks (7.38, 2.76, 42.01 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.89: H ASP 41 + HB2 ASP 41 OK 73 73 100 100 2.2-3.6 3.8=100 * H LYS 114 + HE2 LYS 114 OK 60 100 60 100 1.8-5.6 3.0/3738=65, 7409/3.0=63...(32) H GLY 77 - HE3 LYS 76 far 0 67 0 - 5.4-7.6 H GLY 77 - HE2 LYS 76 far 0 68 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 3810 from cnoeabs.peaks (4.00, 2.76, 42.01 ppm; 4.63 A): 1 out of 11 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.0-4.3 3738=100, 3739/1.8=85...(27) HA GLU 37 - HB2 ASP 41 poor 19 52 55 65 3.8-6.1 6289/3.8=38, 4.9/796=23...(5) HA MET 113 - HE2 LYS 114 poor 17 100 25 68 4.6-8.7 3.6/3809=29, 9320/3.7=14...(8) HA GLU 75 - HE2 LYS 76 far 0 75 0 - 5.9-8.6 HA LEU 69 - HE2 LYS 76 far 0 97 0 - 6.7-10.5 HA GLU 75 - HE3 LYS 76 far 0 74 0 - 6.9-8.7 HA LEU 69 - HE3 LYS 76 far 0 96 0 - 8.1-11.0 HB THR 107 - HE2 LYS 114 far 0 87 0 - 8.2-13.7 HA GLU 81 - HE3 LYS 76 far 0 69 0 - 8.4-11.5 HA LYS 123 - HB2 ASP 41 far 0 55 0 - 9.0-13.4 HA GLU 81 - HE2 LYS 76 far 0 70 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3811 from cnoeabs.peaks (1.65, 2.76, 42.01 ppm; 4.31 A): 1 out of 17 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.9-4.1 3789/3.0=79, 3822/1.8=79...(32) HG2 ARG 89 - HE2 LYS 76 far 4 86 5 - 5.0-9.8 HG2 ARG 89 - HE3 LYS 76 far 0 85 0 - 5.6-8.7 HB2 PRO 57 - HE2 LYS 114 far 0 100 0 - 6.2-11.2 HD3 LYS 93 - HE3 LYS 76 far 0 96 0 - 6.8-12.0 HD2 LYS 93 - HE2 LYS 76 far 0 60 0 - 7.1-10.9 HD3 LYS 93 - HE2 LYS 76 far 0 97 0 - 7.3-11.2 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 7.4-10.7 HG13 ILE 136 - HE2 LYS 114 far 0 100 0 - 7.5-12.4 HD3 LYS 48 - HB2 ASP 41 far 0 52 0 - 7.5-12.5 HD2 LYS 48 - HB2 ASP 41 far 0 64 0 - 7.7-11.4 HD2 LYS 93 - HE3 LYS 76 far 0 59 0 - 7.8-12.5 HB2 MET 68 - HE2 LYS 76 far 0 91 0 - 8.0-11.6 HB VAL 71 - HE3 LYS 76 far 0 85 0 - 8.5-11.1 HB2 LEU 95 - HE2 LYS 76 far 0 86 0 - 8.7-13.6 HB2 MET 68 - HE3 LYS 76 far 0 91 0 - 9.3-12.5 HB2 LEU 95 - HE3 LYS 76 far 0 85 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3813 from cnoeabs.peaks (0.45, 2.76, 42.01 ppm; 3.19 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.0 3824/1.8=67, 3.7=65...(21) QG2 VAL 82 + HE3 LYS 76 OK 26 64 50 81 3.8-5.4 8664/3.0=27...(13) QG2 VAL 82 + HE2 LYS 76 OK 24 65 45 81 3.5-5.5 8664/3.0=27...(13) Violated in 14 structures by 0.12 A. Peak 3814 from cnoeabs.peaks (1.05, 2.76, 42.01 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.6-4.0 3784=71, 3825/1.8=49...(21) QG2 THR 110 + HE2 LYS 114 OK 30 78 50 77 1.9-5.4 9290/3.0=26...(12) QG2 VAL 53 - HE2 LYS 114 far 5 100 5 - 3.8-8.4 HG13 ILE 91 - HE2 LYS 76 far 5 96 5 - 4.0-7.0 HG13 ILE 91 - HE3 LYS 76 far 0 95 0 - 4.9-7.4 HB2 LEU 116 - HE2 LYS 114 far 0 89 0 - 7.8-11.5 QG2 VAL 53 - HB2 ASP 41 far 0 75 0 - 9.4-11.6 Violated in 11 structures by 0.15 A. Peak 3815 from cnoeabs.peaks (1.41, 2.76, 42.01 ppm; 3.00 A): 1 out of 12 assignments used, quality = 1.00: * HD2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HE2 LYS 76 far 4 81 5 - 3.9-6.9 HG12 ILE 91 - HE3 LYS 76 far 0 80 0 - 4.2-6.7 HB2 ARG 109 - HE2 LYS 114 far 0 65 0 - 7.2-13.2 HG LEU 116 - HE2 LYS 114 far 0 100 0 - 7.7-9.5 HG3 LYS 93 - HE2 LYS 76 far 0 95 0 - 8.2-10.4 HG3 LYS 93 - HE3 LYS 76 far 0 94 0 - 8.3-12.0 HG2 LYS 36 - HB2 ASP 41 far 0 74 0 - 8.5-11.5 HG2 ARG 49 - HB2 ASP 41 far 0 54 0 - 9.5-13.7 HG2 ARG 49 - HE2 LYS 114 far 0 81 0 - 9.5-13.7 HB2 LEU 69 - HE2 LYS 76 far 0 68 0 - 9.5-13.3 HG2 LYS 86 - HE3 LYS 76 far 0 82 0 - 9.6-13.2 Violated in 1 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (1.49, 2.76, 42.01 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 far 0 57 0 - 5.3-9.6 HG3 PRO 57 - HE2 LYS 114 far 0 68 0 - 6.4-10.7 HG3 LYS 85 - HE2 LYS 76 far 0 57 0 - 6.8-10.4 HB2 LYS 123 - HB2 ASP 41 far 0 48 0 - 8.2-12.0 HB2 GLU 122 - HB2 ASP 41 far 0 61 0 - 8.8-13.8 HG3 LYS 86 - HE3 LYS 76 far 0 67 0 - 9.2-12.0 HG3 LYS 86 - HE2 LYS 76 far 0 68 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3817 from cnoeabs.peaks (2.76, 2.76, 42.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 97 97 - 100 HE3 LYS 76 + HE3 LYS 76 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 66 66 - 100 Peak 3818 from cnoeabs.peaks (2.82, 2.76, 42.01 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 + HB2 ASP 41 OK 54 54 100 100 1.8-1.8 1.8=100 HB2 ASP 40 - HB2 ASP 41 far 0 73 0 - 5.6-7.2 HB3 ASN 54 - HE2 LYS 114 far 0 97 0 - 7.2-15.7 Violated in 0 structures by 0.00 A. Peak 3820 from cnoeabs.peaks (7.38, 2.82, 42.01 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-4.8 7409/3827=64...(27) Violated in 10 structures by 0.13 A. Peak 3821 from cnoeabs.peaks (4.00, 2.82, 42.01 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-4.7 3739=100, 3738/1.8=95...(33) HA MET 113 + HE3 LYS 114 OK 21 100 25 84 4.5-8.0 3.6/3820=68, 9320/3.7=15...(8) HB THR 107 - HE3 LYS 114 far 0 87 0 - 8.5-13.3 HA VAL 63 - HE3 LYS 114 far 0 65 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 3822 from cnoeabs.peaks (1.65, 2.82, 42.01 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-3.7 2.9/3824=89...(36) HB2 PRO 57 - HE3 LYS 114 far 10 100 10 - 4.7-10.6 HG13 ILE 136 - HE3 LYS 114 far 0 100 0 - 6.4-11.9 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (0.45, 2.82, 42.01 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.3-3.7 3.7=70, 2.9/3826=59...(25) Violated in 12 structures by 0.15 A. Peak 3825 from cnoeabs.peaks (1.05, 2.82, 42.01 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-4.1 1.8/3824=68, 3.7=66...(23) QG2 THR 110 + HE3 LYS 114 OK 37 78 60 78 2.6-5.7 9290/3826=28...(12) QG2 VAL 53 - HE3 LYS 114 far 0 100 0 - 4.2-8.1 HB2 LEU 116 - HE3 LYS 114 far 0 89 0 - 7.6-10.7 QD2 LEU 26 - HE3 LYS 114 far 0 78 0 - 9.0-13.1 Violated in 7 structures by 0.05 A. Peak 3826 from cnoeabs.peaks (1.41, 2.82, 42.01 ppm; 2.85 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=87, 1.8/3827=65...(16) HB2 ARG 109 - HE3 LYS 114 far 0 65 0 - 7.1-12.9 HG LEU 116 - HE3 LYS 114 far 0 100 0 - 7.6-9.0 HG2 ARG 49 - HE3 LYS 114 far 0 81 0 - 9.5-13.6 HB2 LEU 69 - HE3 LYS 114 far 0 73 0 - 9.7-13.2 Violated in 10 structures by 0.04 A. Peak 3827 from cnoeabs.peaks (1.49, 2.82, 42.01 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=91, 1.8/3826=67...(16) HG3 PRO 57 - HE3 LYS 114 far 0 68 0 - 5.1-11.3 Violated in 9 structures by 0.04 A. Peak 3828 from cnoeabs.peaks (2.76, 2.82, 42.01 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 111 - HE3 LYS 114 far 4 81 5 - 3.3-9.3 HG3 MET 113 - HE3 LYS 114 far 0 97 0 - 4.3-9.5 HB2 ASN 54 - HE3 LYS 114 far 0 98 0 - 7.3-15.0 HB3 PHE 43 - HE3 LYS 114 far 0 95 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 3829 from cnoeabs.peaks (2.82, 2.82, 42.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 114 + HE3 LYS 114 OK 100 100 - 100 Peak 3831 from cnoeabs.peaks (8.12, 4.51, 60.60 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA TYR 115 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3832 from cnoeabs.peaks (4.51, 4.51, 60.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HA TYR 115 OK 100 100 - 100 Peak 3833 from cnoeabs.peaks (2.95, 4.51, 60.60 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3834 from cnoeabs.peaks (2.69, 4.51, 60.60 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 MET 46 + HA TYR 115 OK 48 56 100 85 2.8-5.1 4.2/10488=69...(8) HB2 PHE 43 - HA TYR 115 far 0 99 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3835 from cnoeabs.peaks (7.31, 4.51, 60.60 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + HA TYR 115 OK 100 100 100 100 2.2-3.3 3.7=99, 7431/3.0=63...(14) Violated in 0 structures by 0.00 A. Peak 3839 from cnoeabs.peaks (8.12, 2.95, 41.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3840 from cnoeabs.peaks (4.51, 2.95, 41.04 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3841 from cnoeabs.peaks (2.95, 2.95, 41.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HB2 TYR 115 OK 100 100 - 100 Peak 3842 from cnoeabs.peaks (2.69, 2.95, 41.04 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HB2 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB2 TYR 115 poor 14 57 25 - 4.5-7.5 HB2 PHE 43 - HB2 TYR 115 far 0 100 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 3843 from cnoeabs.peaks (7.31, 2.95, 41.04 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB2 TYR 115 far 0 92 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3847 from cnoeabs.peaks (8.12, 2.69, 41.04 ppm; 4.18 A): 3 out of 6 assignments used, quality = 1.00: * H TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.7-3.8 4.0=100 H HIS 14 + HB3 ASP 13 OK 74 78 100 95 2.0-4.6 4.5=77, 117/1.8=51...(4) H ASP 16 + HB3 ASP 16 OK 65 65 100 100 2.3-3.9 4.0=100 H ASP 16 - HB3 ASP 13 far 10 65 15 - 3.8-10.7 H HIS 14 - HB3 ASP 16 far 0 78 0 - 5.4-9.6 H THR 107 - HB3 ASP 16 far 0 50 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 3848 from cnoeabs.peaks (4.51, 2.69, 41.04 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * HA TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 HA ASP 13 + HB3 ASP 13 OK 70 70 100 100 2.5-3.0 3.0=100 HA HIS 14 - HB3 ASP 13 poor 11 94 25 46 4.4-6.2 ~117=32, 3.0/122=19 HA ASP 13 - HB3 ASP 16 far 0 70 0 - 5.5-11.6 HA HIS 14 - HB3 ASP 16 far 0 94 0 - 5.5-9.9 Violated in 0 structures by 0.00 A. Peak 3849 from cnoeabs.peaks (2.95, 2.69, 41.04 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TYR 115 + HB3 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 61 - HB3 ASP 13 poor 16 82 20 - 3.2-24.7 HE3 LYS 61 - HB3 ASP 13 far 12 82 15 - 4.5-26.4 HB2 HIS 14 - HB3 ASP 13 poor 12 60 20 - 3.9-7.6 HB2 HIS 14 - HB3 ASP 16 far 6 60 10 - 3.9-10.7 HE2 LYS 61 - HB3 ASP 16 far 0 82 0 - 7.5-16.3 HE3 LYS 61 - HB3 ASP 16 far 0 82 0 - 8.7-17.9 HB3 TYR 27 - HB3 ASP 16 far 0 78 0 - 8.9-23.5 HB3 PHE 67 - HB3 TYR 115 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3850 from cnoeabs.peaks (2.69, 2.69, 41.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HB3 TYR 115 OK 100 100 - 100 HB3 ASP 13 + HB3 ASP 13 OK 94 94 - 100 HB3 ASP 16 + HB3 ASP 16 OK 93 93 - 100 Peak 3851 from cnoeabs.peaks (7.31, 2.69, 41.04 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: * QD TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HZ2 TRP 17 - HB3 ASP 13 poor 18 72 25 - 2.1-21.4 HZ2 TRP 17 - HB3 ASP 16 far 0 72 0 - 5.7-11.9 H PHE 67 - HB3 TYR 115 far 0 92 0 - 7.6-9.3 QE PHE 106 - HB3 ASP 16 far 0 65 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 3853 from cnoeabs.peaks (8.38, 2.69, 41.04 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 116 + HB3 TYR 115 OK 100 100 100 100 2.1-4.4 4.7=79, 7433/7430=72...(13) H TYR 117 - HB3 TYR 115 poor 16 81 20 - 4.8-6.6 H SER 103 - HB3 ASP 16 far 0 76 0 - 7.8-25.1 H SER 103 - HB3 ASP 13 far 0 76 0 - 7.9-31.7 Violated in 1 structures by 0.00 A. Peak 3855 from cnoeabs.peaks (4.73, 4.73, 54.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HA LEU 116 OK 100 100 - 100 Peak 3857 from cnoeabs.peaks (0.68, 4.73, 54.64 ppm; 6.16 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + HA LEU 116 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 66 + HA LEU 116 OK 86 97 90 98 5.2-7.7 ~10294=67, 3881/3.6=46...(7) QD2 LEU 39 + HA LEU 116 OK 61 97 100 63 5.7-7.0 8121/3.9=40, 3889/4.0=28...(4) QD1 ILE 83 - HA LEU 116 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3862 from cnoeabs.peaks (8.38, 1.04, 44.17 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.7-3.7 3.9=100 H TYR 117 + HB2 LEU 116 OK 81 81 100 100 3.5-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 3863 from cnoeabs.peaks (4.73, 1.04, 44.17 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 117 + HB2 LEU 116 OK 83 83 100 100 4.4-5.1 ~7453=44, 3871/1.8=38...(23) Violated in 0 structures by 0.00 A. Peak 3864 from cnoeabs.peaks (1.04, 1.04, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 116 + HB2 LEU 116 OK 100 100 - 100 Peak 3865 from cnoeabs.peaks (0.68, 1.04, 44.17 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + HB2 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 66 - HB2 LEU 116 far 0 97 0 - 5.1-7.4 QD2 LEU 39 - HB2 LEU 116 far 0 97 0 - 5.3-7.3 QD1 ILE 83 - HB2 LEU 116 far 0 100 0 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 3866 from cnoeabs.peaks (1.40, 1.04, 44.17 ppm; 4.88 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 69 + HB2 LEU 116 OK 51 85 60 100 5.1-7.4 ~9378=50, ~9378=44...(35) HB3 LEU 39 - HB2 LEU 116 far 0 68 0 - 8.6-11.9 HD2 LYS 114 - HB2 LEU 116 far 0 100 0 - 8.6-12.0 HB2 ARG 109 - HB2 LEU 116 far 0 78 0 - 8.7-12.2 HG LEU 132 - HB2 LEU 116 far 0 71 0 - 9.3-12.4 HG2 ARG 49 - HB2 LEU 116 far 0 90 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3867 from cnoeabs.peaks (0.99, 1.04, 44.17 ppm; 3.44 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.1-2.9 3.1=100 QD2 LEU 116 + HB2 LEU 116 OK 85 85 100 100 2.0-3.2 3.2=100 QD2 LEU 69 + HB2 LEU 116 OK 26 83 35 90 3.7-6.4 ~10228=25, ~10296=24...(23) QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 7.8-10.8 HB2 LEU 39 - HB2 LEU 116 far 0 98 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3868 from cnoeabs.peaks (1.01, 1.04, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB2 LEU 116 + HB2 LEU 116 OK 60 60 - 100 Reference assignment not found: QD2 LEU 116 - HB2 LEU 116 Peak 3869 from cnoeabs.peaks (8.40, 1.04, 44.17 ppm; 6.15 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + HB2 LEU 116 OK 100 100 100 100 3.5-4.3 4.5=100 H LEU 116 + HB2 LEU 116 OK 81 81 100 100 2.7-3.7 3.9=100 H GLU 75 - HB2 LEU 116 far 0 97 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3870 from cnoeabs.peaks (8.38, 0.68, 44.17 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.8-4.0 3.9=100 H TYR 117 + HB3 LEU 116 OK 81 81 100 100 3.5-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 3871 from cnoeabs.peaks (4.73, 0.68, 44.17 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 117 + HB3 LEU 116 OK 83 83 100 100 4.2-5.5 ~7453=44, 3863/1.8=38...(23) Violated in 0 structures by 0.00 A. Peak 3872 from cnoeabs.peaks (1.04, 0.68, 44.17 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 116 + HB3 LEU 116 OK 60 60 100 100 2.1-3.2 3.2=100 QD2 LEU 69 - HB3 LEU 116 far 3 63 5 - 4.4-6.4 QG2 VAL 53 - HB3 LEU 116 far 0 87 0 - 6.8-8.7 HG3 LYS 114 - HB3 LEU 116 far 0 89 0 - 8.6-11.0 QG2 THR 110 - HB3 LEU 116 far 0 100 0 - 8.9-10.6 HG13 ILE 91 - HB3 LEU 116 far 0 96 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 3873 from cnoeabs.peaks (0.68, 0.68, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 116 + HB3 LEU 116 OK 100 100 - 100 Peak 3874 from cnoeabs.peaks (1.40, 0.68, 44.17 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 69 - HB3 LEU 116 poor 17 85 20 - 4.6-7.6 HD2 LYS 114 - HB3 LEU 116 far 0 100 0 - 8.8-12.0 HB3 LEU 39 - HB3 LEU 116 far 0 68 0 - 9.3-10.9 HB2 ARG 109 - HB3 LEU 116 far 0 78 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3875 from cnoeabs.peaks (0.99, 0.68, 44.17 ppm; 4.11 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.9-2.8 3.1=100 QD2 LEU 116 + HB3 LEU 116 OK 85 85 100 100 2.1-3.2 3.2=100 QD2 LEU 69 + HB3 LEU 116 OK 20 83 25 98 4.4-6.4 ~10228=39, ~10296=37...(24) QD1 LEU 29 - HB3 LEU 116 far 0 63 0 - 8.2-10.4 HB2 LEU 39 - HB3 LEU 116 far 0 98 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 3876 from cnoeabs.peaks (1.01, 0.68, 44.17 ppm; 4.23 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 116 + HB3 LEU 116 OK 85 85 100 100 1.9-2.8 3.1=100 HB2 LEU 116 + HB3 LEU 116 OK 60 60 100 100 1.8-1.8 1.8=100 QD2 LEU 69 + HB3 LEU 116 OK 30 100 30 99 4.4-6.4 ~10228=41, ~10296=39...(25) HB2 LEU 39 - HB3 LEU 116 far 0 63 0 - 8.7-11.6 QG2 THR 110 - HB3 LEU 116 far 0 73 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3877 from cnoeabs.peaks (8.40, 0.68, 44.17 ppm; 5.64 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + HB3 LEU 116 OK 100 100 100 100 3.5-4.5 4.5=100 H LEU 116 + HB3 LEU 116 OK 81 81 100 100 2.8-4.0 3.9=100 H GLU 75 - HB3 LEU 116 far 0 97 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3878 from cnoeabs.peaks (8.38, 1.40, 26.69 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 116 + HG LEU 116 OK 100 100 100 100 1.8-2.7 4.9=100 H TYR 117 + HG LEU 116 OK 80 81 100 99 4.8-5.5 4.5/7444=72, 3901/2.1=42...(12) H TYR 117 - HG2 ARG 49 far 3 51 5 - 6.0-9.3 H LEU 116 - HG2 ARG 49 far 0 72 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3879 from cnoeabs.peaks (4.73, 1.40, 26.69 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 116 + HG LEU 116 OK 100 100 100 100 3.0-3.6 3.6=100 HA TYR 117 + HG LEU 116 OK 83 83 100 100 6.0-6.7 2.9/7453=76...(19) HA THR 51 + HG2 ARG 49 OK 63 70 90 100 4.9-8.5 ~8221=92, ~8226=87...(22) HA LEU 116 - HG2 ARG 49 far 4 72 5 - 7.5-9.9 HA TYR 117 - HG2 ARG 49 far 0 53 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (1.04, 1.40, 26.69 ppm; 3.68 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 116 + HG LEU 116 OK 60 60 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 49 63 80 98 3.5-5.3 ~10228=42, ~10296=39...(27) QG2 VAL 53 - HG LEU 116 far 0 87 0 - 5.1-6.9 QG2 VAL 53 - HG2 ARG 49 far 0 56 0 - 6.4-8.7 HG3 LYS 114 - HG LEU 116 far 0 89 0 - 7.2-9.0 QG2 THR 110 - HG LEU 116 far 0 100 0 - 7.6-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 36 0 - 8.6-10.2 HG3 LYS 114 - HG2 ARG 49 far 0 58 0 - 9.3-13.7 HB2 LEU 116 - HG2 ARG 49 far 0 72 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3881 from cnoeabs.peaks (0.68, 1.40, 26.69 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 116 + HG LEU 116 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 92 97 95 100 3.3-5.3 ~9393=49, ~9393=48...(25) QD2 LEU 39 - HG LEU 116 far 10 97 10 - 4.5-6.0 QD1 ILE 83 - HG LEU 116 far 0 100 0 - 8.6-10.3 QD2 LEU 66 - HG2 ARG 49 far 0 67 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3882 from cnoeabs.peaks (1.40, 1.40, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 116 + HG LEU 116 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 59 59 - 100 Peak 3883 from cnoeabs.peaks (0.99, 1.40, 26.69 ppm; 3.15 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 116 + HG LEU 116 OK 85 85 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 31 83 40 93 3.5-5.3 ~10228=30, ~10296=28...(26) QD1 LEU 29 - HG LEU 116 far 0 63 0 - 7.1-9.4 HB2 LEU 39 - HG LEU 116 far 0 98 0 - 7.5-10.5 QD2 LEU 116 - HG2 ARG 49 far 0 55 0 - 8.6-10.2 HG3 ARG 35 - HG LEU 116 far 0 60 0 - 9.8-14.8 QD1 LEU 116 - HG2 ARG 49 far 0 72 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3884 from cnoeabs.peaks (1.01, 1.40, 26.69 ppm; 3.75 A): 4 out of 9 assignments used, quality = 1.00: * QD2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 116 OK 85 85 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 79 100 80 99 3.5-5.3 ~10228=44, ~10296=41...(28) HB2 LEU 116 + HG LEU 116 OK 60 60 100 100 2.4-3.0 3.0=100 HB2 LEU 39 - HG LEU 116 far 0 63 0 - 7.5-10.5 QG2 THR 110 - HG LEU 116 far 0 73 0 - 7.6-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 72 0 - 8.6-10.2 HB2 LEU 116 - HG2 ARG 49 far 0 36 0 - 9.7-12.4 QD1 LEU 116 - HG2 ARG 49 far 0 55 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3885 from cnoeabs.peaks (8.40, 1.40, 26.69 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 117 + HG LEU 116 OK 100 100 100 100 4.8-5.5 4.5/7444=71, 3901/2.1=52...(12) H LEU 116 + HG LEU 116 OK 81 81 100 100 1.8-2.7 4.9=100 H TYR 117 - HG2 ARG 49 far 4 72 5 - 6.0-9.3 H LEU 116 - HG2 ARG 49 far 0 51 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3886 from cnoeabs.peaks (8.38, 0.99, 27.97 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.8-3.9 4.6=100 H TYR 117 + QD1 LEU 116 OK 80 81 100 99 5.3-5.7 9386/10684=51...(10) Violated in 0 structures by 0.00 A. Peak 3887 from cnoeabs.peaks (4.73, 0.99, 27.97 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.8-4.1 4.0=100 HA TYR 117 + QD1 LEU 116 OK 83 83 100 100 5.7-6.1 2.9/3893=52, ~7453=49...(18) Violated in 0 structures by 0.00 A. Peak 3888 from cnoeabs.peaks (1.04, 0.99, 27.97 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.9 3.1=100 QD2 LEU 69 + QD1 LEU 116 OK 63 63 100 100 2.0-3.1 2.1/10228=85...(34) QD2 LEU 116 + QD1 LEU 116 OK 60 60 100 100 1.9-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 0 87 0 - 5.8-7.3 HG13 ILE 91 - QD1 LEU 116 far 0 96 0 - 7.0-9.3 HG3 LYS 114 - QD1 LEU 116 far 0 89 0 - 7.2-9.2 QG2 THR 110 - QD1 LEU 116 far 0 100 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (0.68, 0.99, 27.97 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 1.9-2.8 3.1=100 QD2 LEU 66 + QD1 LEU 116 OK 97 97 100 100 3.3-4.1 2.1/9393=73...(27) QD2 LEU 39 + QD1 LEU 116 OK 82 97 90 94 3.9-4.6 11497/10690=30...(19) QD1 ILE 83 - QD1 LEU 116 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 3890 from cnoeabs.peaks (1.40, 0.99, 27.97 ppm; 3.43 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 + QD1 LEU 116 OK 84 85 100 99 2.3-3.8 3.2/10228=49...(33) HB3 LEU 39 - QD1 LEU 116 far 0 68 0 - 7.1-8.5 HD2 LYS 114 - QD1 LEU 116 far 0 100 0 - 7.5-10.0 HB2 ARG 109 - QD1 LEU 116 far 0 78 0 - 7.5-9.6 HG12 ILE 91 - QD1 LEU 116 far 0 76 0 - 7.8-9.4 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 8.7-11.1 HG LEU 132 - QD1 LEU 116 far 0 71 0 - 9.5-11.8 HG2 ARG 49 - QD1 LEU 116 far 0 90 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3891 from cnoeabs.peaks (0.99, 0.99, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 116 + QD1 LEU 116 OK 100 100 - 100 Peak 3892 from cnoeabs.peaks (1.01, 0.99, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 116 + QD1 LEU 116 OK 85 85 - 100 Reference assignment not found: QD2 LEU 116 - QD1 LEU 116 Peak 3893 from cnoeabs.peaks (8.40, 0.99, 27.97 ppm; 5.29 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + QD1 LEU 116 OK 99 100 100 99 5.3-5.7 9386/10684=55, 7454=54...(10) H LEU 116 + QD1 LEU 116 OK 81 81 100 100 2.8-3.9 4.6=100 H GLU 75 - QD1 LEU 116 far 0 97 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3894 from cnoeabs.peaks (8.38, 1.01, 24.27 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.4-3.8 7444/2.1=85, 5.0=71...(20) H TYR 117 + QD2 LEU 116 OK 76 81 100 94 4.0-4.9 9386/9377=34...(14) Violated in 0 structures by 0.00 A. Peak 3895 from cnoeabs.peaks (4.73, 1.01, 24.27 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-3.0 3.9=100 HA TYR 117 + QD2 LEU 116 OK 83 83 100 100 5.8-6.2 8158/8143=59...(19) HA THR 51 - QD2 LEU 116 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3896 from cnoeabs.peaks (1.04, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: QD2 LEU 116 + QD2 LEU 116 OK 60 60 - 100 Reference assignment not found: HB2 LEU 116 - QD2 LEU 116 Peak 3897 from cnoeabs.peaks (0.68, 1.01, 24.27 ppm; 3.16 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 99 100 100 99 2.1-3.2 3.2=99 QD2 LEU 39 + QD2 LEU 116 OK 90 97 100 93 2.5-3.6 11439/9391=37...(18) QD2 LEU 66 + QD2 LEU 116 OK 87 97 90 100 1.9-4.8 8405/9392=38...(36) QD1 ILE 83 - QD2 LEU 116 far 0 100 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (1.40, 1.01, 24.27 ppm; 3.04 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 - QD2 LEU 116 far 0 85 0 - 4.1-5.5 HB3 LEU 39 - QD2 LEU 116 far 0 68 0 - 5.4-6.9 HB2 ARG 35 - QD2 LEU 116 far 0 100 0 - 7.8-10.3 HD2 LYS 114 - QD2 LEU 116 far 0 100 0 - 7.9-10.1 HG2 ARG 49 - QD2 LEU 116 far 0 90 0 - 8.6-10.2 HB2 ARG 109 - QD2 LEU 116 far 0 78 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (0.99, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 116 + QD2 LEU 116 OK 85 85 - 100 Reference assignment not found: QD1 LEU 116 - QD2 LEU 116 Peak 3900 from cnoeabs.peaks (1.01, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 116 + QD2 LEU 116 OK 100 100 - 100 Peak 3901 from cnoeabs.peaks (8.40, 1.01, 24.27 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + QD2 LEU 116 OK 98 100 100 98 4.0-4.9 9386/9377=52...(14) H LEU 116 + QD2 LEU 116 OK 81 81 100 100 2.4-3.8 5.0=81, 7444/2.1=64...(19) H GLU 75 - QD2 LEU 116 far 0 97 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (4.75, 4.75, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 117 + HA TYR 117 OK 100 100 - 100 Peak 3908 from cnoeabs.peaks (8.40, 3.45, 37.52 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.2-3.9 3.9=100 H LEU 116 + HB2 TYR 117 OK 67 81 90 92 4.0-6.2 3914/1.8=32...(14) Violated in 0 structures by 0.00 A. Peak 3909 from cnoeabs.peaks (4.75, 3.45, 37.52 ppm; 6.16 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 116 + HB2 TYR 117 OK 78 83 100 94 4.3-5.7 2.9/9380=38, 3915/1.8=35...(9) HA THR 51 - HB2 TYR 117 far 0 68 0 - 7.7-12.3 HA SER 127 - HB2 TYR 117 far 0 60 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 3910 from cnoeabs.peaks (3.45, 3.45, 37.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 117 + HB2 TYR 117 OK 100 100 - 100 Peak 3911 from cnoeabs.peaks (3.22, 3.45, 37.52 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 117 + HB2 TYR 117 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 46 - HB2 TYR 117 far 0 100 0 - 7.0-11.5 HA VAL 73 - HB2 TYR 117 far 0 63 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 3912 from cnoeabs.peaks (7.14, 3.45, 37.52 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.3-2.8 2.7=100 QE PHE 45 - HB2 TYR 117 far 0 85 0 - 6.1-8.3 QE TYR 115 - HB2 TYR 117 far 0 87 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 3914 from cnoeabs.peaks (8.40, 3.22, 37.52 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.1-3.9 3.9=100 H LEU 116 + HB3 TYR 117 OK 65 81 90 90 4.5-6.2 3908/1.8=32...(13) Violated in 0 structures by 0.00 A. Peak 3915 from cnoeabs.peaks (4.75, 3.22, 37.52 ppm; 6.38 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 116 + HB3 TYR 117 OK 80 83 100 97 4.3-5.7 3909/1.8=39, 2.9/3914=37...(13) HA THR 51 - HB3 TYR 117 far 0 68 0 - 8.5-11.9 HA SER 127 - HB3 TYR 117 far 0 60 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 3916 from cnoeabs.peaks (3.45, 3.22, 37.52 ppm; 5.52 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 117 + HB3 TYR 117 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 - HB3 TYR 117 far 0 100 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3917 from cnoeabs.peaks (3.22, 3.22, 37.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 117 + HB3 TYR 117 OK 100 100 - 100 Peak 3918 from cnoeabs.peaks (7.14, 3.22, 37.52 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.3-2.8 2.7=100 QE PHE 45 - HB3 TYR 117 far 0 85 0 - 6.1-7.9 QE TYR 115 - HB3 TYR 117 far 0 87 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (2.09, 3.83, 49.98 ppm; 4.97 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 ARG 49 + HD2 PRO 118 OK 41 90 45 100 4.7-7.8 ~10983=61, ~11511=52...(20) HG2 GLU 122 - HD2 PRO 118 far 0 98 0 - 6.7-9.3 HB2 PRO 129 - HD2 PRO 118 far 0 97 0 - 8.5-11.0 HB VAL 53 - HD2 PRO 118 far 0 97 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 3928 from cnoeabs.peaks (2.14, 3.83, 49.98 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 73 - HD2 PRO 118 far 0 87 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 3929 from cnoeabs.peaks (3.83, 3.83, 49.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD2 PRO 118 OK 100 100 - 100 Peak 3930 from cnoeabs.peaks (4.06, 3.83, 49.98 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 53 - HD2 PRO 118 far 0 92 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3934 from cnoeabs.peaks (2.42, 4.06, 49.98 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 QE MET 46 + HD3 PRO 118 OK 99 100 100 99 3.6-6.0 10478/4.8=80...(12) HG2 MET 46 + HD3 PRO 118 OK 28 57 50 98 5.5-8.8 ~3974=29, ~3974=27...(18) Violated in 0 structures by 0.00 A. Peak 3935 from cnoeabs.peaks (2.09, 4.06, 49.98 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HD3 PRO 118 OK 63 90 70 100 3.8-7.5 ~10983=70, ~11511=60...(20) HG2 GLU 122 - HD3 PRO 118 far 0 98 0 - 7.0-9.6 HB2 PRO 129 - HD3 PRO 118 far 0 97 0 - 7.3-9.4 HB VAL 53 - HD3 PRO 118 far 0 97 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3936 from cnoeabs.peaks (2.14, 4.06, 49.98 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (3.83, 4.06, 49.98 ppm; 5.26 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 127 - HD3 PRO 118 far 0 93 0 - 9.0-14.1 HA3 GLY 50 - HD3 PRO 118 far 0 99 0 - 9.2-12.2 HA THR 110 - HD3 PRO 118 far 0 90 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3938 from cnoeabs.peaks (4.06, 4.06, 49.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HD3 PRO 118 OK 100 100 - 100 Peak 3940 from cnoeabs.peaks (4.28, 4.28, 66.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 118 + HA PRO 118 OK 100 100 - 100 Peak 3941 from cnoeabs.peaks (1.92, 4.28, 66.72 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 122 + HA PRO 118 OK 44 83 80 66 3.9-5.1 7463/3.6=20, 3957/2.3=17...(12) HB3 LEU 132 - HA PRO 118 far 0 100 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 3942 from cnoeabs.peaks (2.42, 4.28, 66.72 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 46 - HA PRO 118 far 0 100 0 - 6.4-9.0 HG2 MET 46 - HA PRO 118 far 0 57 0 - 7.2-11.0 HG3 GLU 131 - HA PRO 118 far 0 76 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 3943 from cnoeabs.peaks (2.09, 4.28, 66.72 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HD2 ARG 49 - HA PRO 118 poor 18 90 20 - 4.9-7.9 HG2 GLU 122 - HA PRO 118 poor 17 98 25 71 4.7-7.1 3.0/3941=22...(10) HB2 PRO 129 - HA PRO 118 far 0 97 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 3944 from cnoeabs.peaks (2.14, 4.28, 66.72 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3947 from cnoeabs.peaks (7.86, 4.28, 66.72 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + HA PRO 118 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3948 from cnoeabs.peaks (4.28, 1.92, 30.04 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 97 97 100 100 2.4-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 86 0 - 5.2-7.2 HA ARG 49 - HB2 PRO 118 far 0 99 0 - 6.4-9.0 HA ALA 135 - HB2 ARG 140 far 0 80 0 - 7.6-9.1 HA2 GLY 50 - HB2 PRO 118 far 0 87 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 3949 from cnoeabs.peaks (1.92, 1.92, 30.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 118 + HB2 PRO 118 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 96 96 - 100 Peak 3950 from cnoeabs.peaks (2.42, 1.92, 30.04 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 46 - HB2 PRO 118 far 0 57 0 - 5.3-9.2 QE MET 46 - HB2 PRO 118 far 0 100 0 - 5.5-8.2 HG3 GLN 133 - HB2 ARG 140 far 0 98 0 - 7.2-9.1 HG2 GLN 133 - HB2 ARG 140 far 0 97 0 - 8.7-10.4 HG2 GLN 47 - HB2 PRO 118 far 0 99 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3951 from cnoeabs.peaks (2.09, 1.92, 30.04 ppm; 3.31 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB2 PRO 118 OK 63 90 75 93 2.7-5.9 1.8/11511=34, ~10983=26...(23) HG2 GLU 122 - HB2 PRO 118 far 15 98 15 - 3.2-6.3 HB2 PRO 129 - HB2 PRO 118 far 0 97 0 - 6.9-10.3 HB3 GLU 142 - HB2 ARG 140 far 0 93 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 3952 from cnoeabs.peaks (2.14, 1.92, 30.04 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLN 133 - HB2 ARG 140 far 0 96 0 - 9.6-11.1 HB2 GLN 133 - HB2 ARG 140 far 0 96 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3954 from cnoeabs.peaks (4.06, 1.92, 30.04 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3956 from cnoeabs.peaks (4.28, 2.42, 30.04 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 49 - HB3 PRO 118 far 0 99 0 - 6.8-8.6 HA2 GLY 50 - HB3 PRO 118 far 0 87 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3957 from cnoeabs.peaks (1.92, 2.42, 30.04 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 122 + HB3 PRO 118 OK 23 83 35 79 4.3-6.1 10321/10301=26...(12) HB3 LEU 132 - HB3 PRO 118 far 0 100 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 3958 from cnoeabs.peaks (2.42, 2.42, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 118 + HB3 PRO 118 OK 100 100 - 100 Peak 3959 from cnoeabs.peaks (2.09, 2.42, 30.04 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB3 PRO 118 OK 85 90 95 99 2.9-5.6 ~11511=45, ~10983=42...(22) HG2 GLU 122 - HB3 PRO 118 poor 20 98 20 - 3.5-7.9 HB2 PRO 129 - HB3 PRO 118 far 0 97 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (2.14, 2.42, 30.04 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3961 from cnoeabs.peaks (3.83, 2.42, 30.04 ppm; 6.52 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.9-4.0 3.0=100 HA3 GLY 50 - HB3 PRO 118 far 0 99 0 - 8.5-12.3 HB2 SER 127 - HB3 PRO 118 far 0 93 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 3962 from cnoeabs.peaks (4.06, 2.42, 30.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3964 from cnoeabs.peaks (4.28, 2.09, 28.90 ppm; 6.77 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 + HG2 PRO 118 OK 23 99 30 77 6.7-9.6 3.9/1271=32...(6) HA THR 18 - HB3 GLN 25 far 3 63 5 - 7.1-17.0 HA2 GLY 50 - HG2 PRO 118 far 0 87 0 - 8.0-12.0 HA ILE 56 - HB3 GLN 25 far 0 33 0 - 8.5-11.6 HA LEU 95 - HB3 GLN 25 far 0 63 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 3965 from cnoeabs.peaks (1.92, 2.09, 28.90 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 24 - HB3 GLN 25 far 2 47 5 - 4.1-6.7 HB3 GLU 122 - HG2 PRO 118 far 0 83 0 - 4.6-7.2 HB2 GLN 62 - HB3 GLN 25 far 0 66 0 - 5.1-10.9 HG3 PRO 12 - HB3 GLN 25 far 0 67 0 - 7.7-19.4 HG2 PRO 12 - HB3 GLN 25 far 0 66 0 - 8.2-18.1 HB2 MET 59 - HB3 GLN 25 far 0 67 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 3966 from cnoeabs.peaks (2.42, 2.09, 28.90 ppm; 4.88 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG2 PRO 118 OK 83 100 95 87 3.4-6.7 3974/1.8=28...(13) HG3 GLN 25 + HB3 GLN 25 OK 53 53 100 100 2.2-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 poor 14 57 25 - 3.4-7.3 HG2 GLN 47 - HG2 PRO 118 far 0 99 0 - 9.2-12.2 HG3 GLN 47 - HG2 PRO 118 far 0 99 0 - 9.4-11.3 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3967 from cnoeabs.peaks (2.09, 2.09, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 118 + HG2 PRO 118 OK 100 100 - 100 HB3 GLN 25 + HB3 GLN 25 OK 63 63 - 100 Peak 3968 from cnoeabs.peaks (2.14, 2.09, 28.90 ppm; 2.90 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 25 + HB3 GLN 25 OK 33 33 100 100 1.8-1.8 1.8=100 HG LEU 29 - HB3 GLN 25 far 0 49 0 - 5.9-8.1 Violated in 0 structures by 0.00 A. Peak 3969 from cnoeabs.peaks (3.83, 2.09, 28.90 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA3 GLY 50 - HG2 PRO 118 far 0 99 0 - 8.2-12.2 HA LEU 66 - HB3 GLN 25 far 0 66 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3970 from cnoeabs.peaks (4.06, 2.09, 28.90 ppm; 3.85 A): 2 out of 5 assignments used, quality = 1.00: * HD3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLN 25 + HB3 GLN 25 OK 45 45 100 100 2.3-3.0 2.9=100 HA LEU 26 - HB3 GLN 25 far 3 65 5 - 4.4-5.6 HA LYS 24 - HB3 GLN 25 far 0 66 0 - 5.4-6.6 HA VAL 53 - HG2 PRO 118 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3972 from cnoeabs.peaks (4.28, 2.14, 28.90 ppm; 5.72 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG3 PRO 118 far 15 99 15 - 6.2-8.4 HA3 GLY 78 - HB2 GLU 75 far 0 71 0 - 7.2-9.5 HA2 GLY 50 - HG3 PRO 118 far 0 87 0 - 8.3-10.7 HA LEU 95 - HB2 GLU 75 far 0 67 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3973 from cnoeabs.peaks (1.92, 2.14, 28.90 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 122 - HG3 PRO 118 far 0 83 0 - 5.0-7.0 QE MET 68 - HB2 GLU 75 far 0 62 0 - 5.7-7.1 HB3 LEU 69 - HB2 GLU 75 far 0 59 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3974 from cnoeabs.peaks (2.42, 2.14, 28.90 ppm; 5.46 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG3 PRO 118 OK 90 100 95 94 3.9-6.4 10693/10983=56...(12) HG2 MET 46 + HG3 PRO 118 OK 23 57 45 90 4.0-7.2 ~3966=20, 3.3/10689=19...(18) HG2 GLN 47 - HG3 PRO 118 far 0 99 0 - 8.8-11.8 HG3 GLN 47 - HG3 PRO 118 far 0 99 0 - 9.1-11.1 HG2 MET 68 - HB2 GLU 75 far 0 64 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (2.09, 2.14, 28.90 ppm; 2.59 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 + HG3 PRO 118 OK 32 90 50 72 2.6-5.6 1.8/11512=19...(17) HG2 GLU 122 - HG3 PRO 118 far 0 98 0 - 5.1-8.5 HB2 PRO 129 - HG3 PRO 118 far 0 97 0 - 8.8-11.5 HB VAL 53 - HG3 PRO 118 far 0 97 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3976 from cnoeabs.peaks (2.14, 2.14, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HG3 PRO 118 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 59 59 - 100 Peak 3977 from cnoeabs.peaks (3.83, 2.14, 28.90 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 72 + HB2 GLU 75 OK 52 52 100 100 2.2-4.3 2216/1.8=75, 8645/3.0=71...(19) HA MET 68 - HB2 GLU 75 far 0 63 0 - 7.3-9.2 HA3 GLY 50 - HG3 PRO 118 far 0 99 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 3978 from cnoeabs.peaks (4.06, 2.14, 28.90 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 90 - HB2 GLU 75 far 0 64 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3980 from cnoeabs.peaks (7.86, 3.08, 61.73 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + HA TYR 119 OK 100 100 100 100 2.7-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 3981 from cnoeabs.peaks (3.08, 3.08, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 119 + HA TYR 119 OK 100 100 - 100 Peak 3982 from cnoeabs.peaks (2.90, 3.08, 61.73 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HA TYR 119 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 CYS 121 - HA TYR 119 far 0 60 0 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 3983 from cnoeabs.peaks (2.78, 3.08, 61.73 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 119 + HA TYR 119 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASP 41 - HA TYR 119 far 0 97 0 - 7.5-10.8 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 3984 from cnoeabs.peaks (6.31, 3.08, 61.73 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HA TYR 119 OK 100 100 100 100 1.9-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 3985 from cnoeabs.peaks (6.24, 3.08, 61.73 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.98: * QE TYR 119 + HA TYR 119 OK 98 100 100 98 4.0-4.8 5.7=73, 10306/2.8=63...(6) QE PHE 38 + HA TYR 119 OK 27 65 60 67 5.1-7.1 8159/8150=25...(9) HZ PHE 38 - HA TYR 119 far 0 85 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 3987 from cnoeabs.peaks (7.64, 3.08, 61.73 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HA TYR 119 OK 100 100 100 100 3.1-3.7 7505=100, 7513/4064=62...(13) Violated in 0 structures by 0.00 A. Peak 3988 from cnoeabs.peaks (1.51, 3.08, 61.73 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 2.5-4.1 4064=83, 7513/7505=58...(18) HB2 LYS 123 + HA TYR 119 OK 49 99 55 91 3.8-6.7 3.9/10307=38...(11) Violated in 0 structures by 0.00 A. Peak 3989 from cnoeabs.peaks (1.94, 3.08, 61.73 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HA TYR 119 OK 100 100 100 100 1.7-2.8 1.8/4064=84, 4072=79...(19) HB2 PRO 118 + HA TYR 119 OK 76 83 95 96 3.9-5.7 ~7466=42, ~7467=36...(14) Violated in 0 structures by 0.00 A. Peak 3990 from cnoeabs.peaks (7.86, 2.90, 38.04 ppm; 5.84 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.1-3.4 3.9=100 H PHE 38 - HB2 TYR 119 far 0 89 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3991 from cnoeabs.peaks (3.08, 2.90, 38.04 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 49 - HB2 TYR 119 far 0 100 0 - 5.1-10.5 HA2 GLY 78 - HB2 TYR 119 far 0 100 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3992 from cnoeabs.peaks (2.90, 2.90, 38.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 119 + HB2 TYR 119 OK 100 100 - 100 Peak 3993 from cnoeabs.peaks (2.78, 2.90, 38.04 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 119 + HB2 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 - HB2 TYR 119 far 0 89 0 - 6.9-10.0 HB2 ASP 41 - HB2 TYR 119 far 0 97 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 3994 from cnoeabs.peaks (6.31, 2.90, 38.04 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 3997 from cnoeabs.peaks (7.86, 2.78, 38.04 ppm; 5.25 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.1-3.6 3.9=100 H ALA 135 - HB3 ASN 84 far 0 99 0 - 6.5-8.2 H PHE 38 - HB3 TYR 119 far 0 89 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3998 from cnoeabs.peaks (3.08, 2.78, 38.04 ppm; 4.86 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 86 - HB3 ASN 84 poor 17 85 20 - 5.1-8.1 HD3 ARG 49 - HB3 TYR 119 far 5 100 5 - 5.6-10.9 HE3 LYS 86 - HB3 ASN 84 far 4 83 5 - 4.8-7.8 HA2 GLY 78 - HB3 ASN 84 far 0 99 0 - 8.3-11.2 HA2 GLY 78 - HB3 TYR 119 far 0 100 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3999 from cnoeabs.peaks (2.90, 2.78, 38.04 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HB3 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 121 - HB3 TYR 119 far 0 60 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 4000 from cnoeabs.peaks (2.78, 2.78, 38.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 119 + HB3 TYR 119 OK 100 100 - 100 HB3 ASN 84 + HB3 ASN 84 OK 99 99 - 100 Peak 4001 from cnoeabs.peaks (6.31, 2.78, 38.04 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 4004 from cnoeabs.peaks (9.05, 4.16, 60.17 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 120 + HA GLU 120 OK 100 100 100 100 2.7-2.9 2.9=100 H GLU 120 - HA PHE 38 far 0 54 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 4005 from cnoeabs.peaks (4.16, 4.16, 60.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 120 + HA GLU 120 OK 100 100 - 100 HA TRP 88 + HA TRP 88 OK 86 86 - 100 HA PHE 38 + HA PHE 38 OK 53 53 - 100 Peak 4006 from cnoeabs.peaks (2.61, 4.16, 60.17 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 129 - HA GLU 120 far 0 87 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 4007 from cnoeabs.peaks (2.72, 4.16, 60.17 ppm; 6.80 A): 5 out of 12 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 121 + HA GLU 120 OK 89 90 100 98 5.6-6.6 4.7/7507=48, 7496/3.6=40...(13) HB2 PHE 38 + HA PHE 38 OK 54 54 100 100 2.2-3.0 3.0=100 HB3 TYR 70 + HA GLU 120 OK 29 100 55 53 5.9-8.3 4.5/8486=25, ~4606=12...(7) HB3 ASP 40 + HA PHE 38 OK 27 27 100 100 5.6-6.0 4.4/6290=92, ~6250=66...(11) HG3 MET 113 - HA GLU 120 far 0 76 0 - 7.9-14.0 HB3 TYR 70 - HA PHE 38 far 0 54 0 - 8.0-9.5 HB2 PHE 38 - HA GLU 120 far 0 100 0 - 8.1-12.4 HB3 MET 46 - HA PHE 38 far 0 53 0 - 9.6-12.2 HB2 ASN 84 - HA TRP 88 far 0 84 0 - 9.6-11.5 HB3 MET 46 - HA GLU 120 far 0 100 0 - 9.8-12.7 HB3 PHE 43 - HA PHE 38 far 0 39 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4008 from cnoeabs.peaks (2.30, 4.16, 60.17 ppm; 4.68 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.2-4.2 3.8=100 HG3 GLU 120 + HA GLU 120 OK 90 90 100 100 2.2-3.7 3.8=100 HG2 GLU 90 - HA TRP 88 poor 11 54 20 - 5.0-7.6 HG3 GLU 75 - HA TRP 88 far 0 84 0 - 8.1-9.1 HG3 GLU 81 - HA TRP 88 far 0 81 0 - 8.5-11.6 HB3 MET 113 - HA GLU 120 far 0 63 0 - 8.5-12.7 HG3 GLU 120 - HA PHE 38 far 0 44 0 - 8.9-14.7 HG2 GLU 120 - HA PHE 38 far 0 54 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4009 from cnoeabs.peaks (2.32, 4.16, 60.17 ppm; 4.74 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.2-3.7 3.8=100 HG2 GLU 120 + HA GLU 120 OK 90 90 100 100 2.2-4.2 3.8=100 HG3 GLU 75 - HA TRP 88 far 0 54 0 - 8.1-9.1 HG3 GLU 81 - HA TRP 88 far 0 50 0 - 8.5-11.6 HG3 GLU 120 - HA PHE 38 far 0 54 0 - 8.9-14.7 HG2 GLU 120 - HA PHE 38 far 0 44 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4010 from cnoeabs.peaks (8.54, 4.16, 60.17 ppm; 5.27 A): 2 out of 5 assignments used, quality = 1.00: * H CYS 121 + HA GLU 120 OK 100 100 100 100 3.5-3.6 3.6=100 H ASP 40 + HA PHE 38 OK 24 25 100 98 4.8-5.2 4.1/6290=71, 6269/3.6=49...(13) H LYS 85 - HA TRP 88 far 0 72 0 - 7.6-8.5 H LEU 72 - HA TRP 88 far 0 57 0 - 8.7-9.2 H MET 46 - HA PHE 38 far 0 53 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4012 from cnoeabs.peaks (1.51, 4.16, 60.17 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 123 + HA GLU 120 OK 100 100 100 100 3.1-7.0 4105=100, 1.8/4117=99...(9) HB2 GLU 122 + HA GLU 120 OK 98 99 100 99 5.7-7.0 4064/4.9=84...(8) HG3 LYS 76 + HA TRP 88 OK 76 82 95 97 4.7-7.8 8661/8991=91...(7) HG3 LYS 85 - HA TRP 88 poor 18 88 20 - 6.3-8.8 HD2 LYS 76 - HA TRP 88 poor 15 77 20 - 6.3-8.6 HB2 LYS 123 - HA PHE 38 poor 11 54 20 - 6.9-10.0 HG2 LYS 34 - HA PHE 38 far 0 42 0 - 8.0-9.2 QB ALA 135 - HA TRP 88 far 0 86 0 - 8.9-9.6 HB2 GLU 122 - HA PHE 38 far 0 52 0 - 8.9-13.3 HG2 LYS 93 - HA TRP 88 far 0 82 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (1.45, 4.16, 60.17 ppm; 4.45 A): 3 out of 8 assignments used, quality = 0.78: HG12 ILE 91 + HA TRP 88 OK 54 54 100 100 1.8-2.2 2.1/8991=86, 1.8/8989=79...(19) HG LEU 126 + HA GLU 120 OK 36 96 60 64 3.7-6.9 2.1/4299=20, 4291=14...(11) * HB3 LYS 123 + HA GLU 120 OK 23 100 25 91 4.6-7.8 1.8/4105=69, 4117=49...(6) HB2 LYS 76 - HA TRP 88 far 0 86 0 - 6.2-8.4 HB3 LYS 123 - HA PHE 38 far 0 54 0 - 6.3-10.6 HG3 LYS 86 - HA TRP 88 far 0 73 0 - 7.9-9.0 HB3 LEU 66 - HA PHE 38 far 0 54 0 - 8.7-9.4 HB3 LEU 66 - HA GLU 120 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4014 from cnoeabs.peaks (9.05, 2.61, 30.57 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4015 from cnoeabs.peaks (4.16, 2.61, 30.57 ppm; 5.52 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 76 76 100 100 4.6-5.6 2.9/7495=93, ~7496=32...(16) HG1 THR 74 - HB2 GLU 120 far 5 99 5 - 6.3-10.2 HA3 GLY 125 - HB2 GLU 120 far 5 98 5 - 6.4-9.6 HA LEU 126 - HB2 GLU 120 far 0 93 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 4016 from cnoeabs.peaks (2.61, 2.61, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 120 + HB2 GLU 120 OK 100 100 - 100 Peak 4017 from cnoeabs.peaks (2.72, 2.61, 30.57 ppm; 4.55 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 121 - HB2 GLU 120 far 14 90 15 - 5.2-7.1 HB3 TYR 70 - HB2 GLU 120 far 0 100 0 - 5.5-9.5 HG3 MET 113 - HB2 GLU 120 far 0 76 0 - 5.6-13.3 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 9.2-11.6 HB2 PHE 38 - HB2 GLU 120 far 0 100 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 4018 from cnoeabs.peaks (2.30, 2.61, 30.57 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB2 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 poor 16 63 25 - 6.1-10.9 HG3 GLU 81 - HB2 GLU 120 far 0 96 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (2.32, 2.61, 30.57 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 120 + HB2 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 81 - HB2 GLU 120 far 0 63 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4021 from cnoeabs.peaks (9.05, 2.72, 30.57 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4022 from cnoeabs.peaks (4.16, 2.72, 30.57 ppm; 6.12 A): 3 out of 5 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 75 76 100 99 3.8-5.6 ~7495=83, 2.9/7496=44...(15) HA LEU 126 + HB3 GLU 120 OK 26 93 30 92 5.7-8.9 10252/3.0=55, ~10340=30...(10) HG1 THR 74 - HB3 GLU 120 poor 14 99 25 55 5.9-11.1 ~8618=26, 3.0/8611=10...(7) HA3 GLY 125 - HB3 GLU 120 lone 2 98 35 5 5.0-9.0 4048/4050=3 Violated in 0 structures by 0.00 A. Peak 4023 from cnoeabs.peaks (2.61, 2.72, 30.57 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 129 - HB3 GLU 120 lone 3 87 60 5 4.7-12.2 Violated in 0 structures by 0.00 A. Peak 4024 from cnoeabs.peaks (2.72, 2.72, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 120 + HB3 GLU 120 OK 100 100 - 100 Peak 4025 from cnoeabs.peaks (2.30, 2.72, 30.57 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.3-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 poor 13 63 20 - 6.6-11.3 HG3 GLU 81 - HB3 GLU 120 far 0 96 0 - 8.8-13.4 HG2 GLU 131 - HB3 GLU 120 far 0 71 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 4026 from cnoeabs.peaks (2.32, 2.72, 30.57 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.3-3.0 3.0=100 HG3 GLU 81 - HB3 GLU 120 far 0 63 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 4029 from cnoeabs.peaks (4.16, 2.30, 36.86 ppm; 4.15 A): 6 out of 15 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-4.2 3.8=100 HA LYS 76 + HG3 GLU 75 OK 74 74 100 100 3.9-4.5 8646/1.8=70, 3.0/6810=54...(17) HA GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.2-3.7 3.8=100 HA CYS 121 + HG3 GLU 120 OK 33 48 80 84 3.1-6.1 ~7495=30, 4015/3.0=17...(17) HA CYS 121 + HG2 GLU 120 OK 26 76 40 85 3.0-6.5 ~7495=30, 4015/3.0=17...(17) HG1 THR 74 + HG3 GLU 75 OK 25 78 35 93 4.4-5.5 8628/6798=61...(4) HA3 GLY 125 - HG2 GLU 120 far 5 98 5 - 3.8-8.8 HA3 GLY 125 - HG3 GLU 120 far 3 69 5 - 5.0-8.8 HA LEU 126 - HG2 GLU 120 far 0 93 0 - 5.2-8.5 HA LEU 126 - HG3 GLU 120 far 0 63 0 - 5.2-8.6 HG1 THR 74 - HG2 GLU 120 far 0 99 0 - 5.4-9.6 HG1 THR 74 - HG3 GLU 120 far 0 71 0 - 5.5-9.4 HA TRP 88 - HG3 GLU 75 far 0 78 0 - 8.1-9.1 HA PHE 38 - HG3 GLU 120 far 0 71 0 - 8.9-14.7 HA PHE 38 - HG2 GLU 120 far 0 99 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4030 from cnoeabs.peaks (2.61, 2.30, 36.86 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PRO 129 - HG3 GLU 120 poor 14 57 25 - 6.2-11.6 HB3 PRO 129 - HG2 GLU 120 lone 2 87 40 6 6.3-11.0 4023/3.0=2 Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (2.72, 2.30, 36.86 ppm; 6.36 A): 4 out of 12 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.3-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 61 90 70 96 2.8-8.1 ~4050=29, 4.1/7497=27...(15) HB3 CYS 121 + HG3 GLU 120 OK 49 60 85 96 2.8-7.9 ~4050=29, 4.1/7498=27...(15) HG3 MET 113 - HG2 GLU 120 poor 19 76 25 - 6.3-11.1 HB3 TYR 70 - HG2 GLU 120 poor 12 100 30 40 4.6-10.2 ~4606=11, ~5606=11...(6) HB3 TYR 70 - HG3 GLU 120 far 7 73 10 - 4.8-10.1 HG3 MET 113 - HG3 GLU 120 far 2 48 5 - 5.8-12.4 HB2 PHE 38 - HG3 GLU 120 far 0 73 0 - 8.0-14.5 HB3 TYR 70 - HG3 GLU 75 far 0 80 0 - 9.1-10.2 HB2 PHE 38 - HG2 GLU 120 far 0 100 0 - 9.2-14.8 HB3 MET 46 - HG2 GLU 120 far 0 100 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 4032 from cnoeabs.peaks (2.30, 2.30, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 120 + HG2 GLU 120 OK 100 100 - 100 HG3 GLU 75 + HG3 GLU 75 OK 75 75 - 100 HG3 GLU 120 + HG3 GLU 120 OK 60 60 - 100 Peak 4033 from cnoeabs.peaks (2.32, 2.30, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 120 + HG2 GLU 120 OK 90 90 - 100 HG3 GLU 120 + HG3 GLU 120 OK 73 73 - 100 HG3 GLU 75 + HG3 GLU 75 OK 48 48 - 100 Reference assignment not found: HG3 GLU 120 - HG2 GLU 120 Peak 4036 from cnoeabs.peaks (4.16, 2.32, 36.86 ppm; 4.73 A): 5 out of 12 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.7 3.8=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.2-4.2 3.8=100 HA CYS 121 + HG3 GLU 120 OK 56 76 80 93 3.1-6.1 ~7495=41, 4015/3.0=22...(17) HA CYS 121 + HG2 GLU 120 OK 29 48 65 93 3.0-6.5 ~7495=41, 4015/3.0=22...(17) HA LEU 126 + HG3 GLU 120 OK 26 93 30 94 5.2-8.6 4.0/9494=42, 10252=41...(14) HA3 GLY 125 - HG3 GLU 120 poor 20 98 20 - 5.0-8.8 HG1 THR 74 - HG3 GLU 120 far 5 99 5 - 5.5-9.4 HG1 THR 74 - HG2 GLU 120 far 4 71 5 - 5.4-9.6 HA3 GLY 125 - HG2 GLU 120 far 3 69 5 - 3.8-8.8 HA LEU 126 - HG2 GLU 120 far 3 63 5 - 5.2-8.5 HA PHE 38 - HG3 GLU 120 far 0 99 0 - 8.9-14.7 HA PHE 38 - HG2 GLU 120 far 0 71 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (2.61, 2.32, 36.86 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PRO 129 - HG3 GLU 120 lone 1 87 25 6 6.2-11.6 4023/3.0=2 HB3 PRO 129 - HG2 GLU 120 lone 1 57 40 5 6.3-11.0 4023/3.0=2 Violated in 0 structures by 0.00 A. Peak 4038 from cnoeabs.peaks (2.72, 2.32, 36.86 ppm; 6.80 A): 4 out of 12 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 75 90 85 97 2.8-7.9 4.1/7498=35, ~4050=30...(15) HB3 GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.3-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 47 60 80 98 2.8-8.1 4.1/7498=32, ~4050=30...(15) HB3 TYR 70 - HG3 GLU 120 poor 20 100 20 - 4.8-10.1 HG3 MET 113 - HG2 GLU 120 poor 17 48 35 - 6.3-11.1 HG3 MET 113 - HG3 GLU 120 far 11 76 15 - 5.8-12.4 HB3 TYR 70 - HG2 GLU 120 poor 9 73 35 36 4.6-10.2 ~4606=12, ~5606=12...(5) HB2 PHE 38 - HG3 GLU 120 far 0 100 0 - 8.0-14.5 HB3 ASP 137 - HG2 GLU 142 far 0 57 0 - 8.6-12.4 HB2 PHE 38 - HG2 GLU 120 far 0 73 0 - 9.2-14.8 HB3 MET 46 - HG2 GLU 120 far 0 72 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 4039 from cnoeabs.peaks (2.30, 2.32, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 120 + HG3 GLU 120 OK 90 90 - 100 HG2 GLU 120 + HG2 GLU 120 OK 73 73 - 100 HG2 GLU 142 + HG2 GLU 142 OK 51 51 - 100 Reference assignment not found: HG2 GLU 120 - HG3 GLU 120 Peak 4040 from cnoeabs.peaks (2.32, 2.32, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + HG3 GLU 120 OK 100 100 - 100 HG2 GLU 142 + HG2 GLU 142 OK 74 74 - 100 HG2 GLU 120 + HG2 GLU 120 OK 60 60 - 100 Peak 4042 from cnoeabs.peaks (8.54, 4.19, 63.76 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HA CYS 121 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4043 from cnoeabs.peaks (4.19, 4.19, 63.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 121 + HA CYS 121 OK 100 100 - 100 Peak 4044 from cnoeabs.peaks (2.87, 4.19, 63.76 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 121 + HA CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TYR 119 - HA CYS 121 far 0 63 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (2.71, 4.19, 63.76 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 120 + HA CYS 121 OK 57 90 75 84 3.8-5.6 ~7495=38, 7496/2.9=24...(15) Violated in 0 structures by 0.00 A. Peak 4047 from cnoeabs.peaks (8.54, 2.87, 26.59 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.2-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 4048 from cnoeabs.peaks (4.19, 2.87, 26.59 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 120 - HB2 CYS 121 far 4 76 5 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 4049 from cnoeabs.peaks (2.87, 2.87, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB2 CYS 121 OK 100 100 - 100 Peak 4050 from cnoeabs.peaks (2.71, 2.87, 26.59 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HB3 CYS 121 + HB2 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 + HB2 CYS 121 OK 37 90 60 68 3.6-6.8 4.6/7500=30, 4045/3.0=17...(15) Violated in 0 structures by 0.00 A. Peak 4051 from cnoeabs.peaks (7.64, 2.87, 26.59 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 122 + HB2 CYS 121 OK 100 100 100 100 3.0-4.1 7510=100, 4056/1.8=77...(9) HD21 ASN 130 - HB2 CYS 121 far 0 100 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (8.54, 2.71, 26.59 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.4-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 4053 from cnoeabs.peaks (4.19, 2.71, 26.59 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 120 - HB3 CYS 121 far 0 76 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 4054 from cnoeabs.peaks (2.87, 2.71, 26.59 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 121 + HB3 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 119 - HB3 CYS 121 far 0 63 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 4055 from cnoeabs.peaks (2.71, 2.71, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 121 + HB3 CYS 121 OK 100 100 - 100 Peak 4056 from cnoeabs.peaks (7.64, 2.71, 26.59 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 122 + HB3 CYS 121 OK 99 100 100 99 3.0-4.2 7510/1.8=86, 4.7=84...(7) HD21 ASN 130 - HB3 CYS 121 far 0 100 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 4057 from cnoeabs.peaks (7.64, 4.00, 58.31 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 122 + HA GLU 122 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 66 - HA LEU 69 far 0 99 0 - 7.0-7.4 H LYS 93 - HA LEU 69 far 0 90 0 - 7.7-8.9 H LEU 97 - HA LEU 69 far 0 90 0 - 7.9-9.4 H GLY 50 - HA LYS 114 far 0 72 0 - 9.3-12.4 H VAL 82 - HA LEU 69 far 0 98 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 4058 from cnoeabs.peaks (4.00, 4.00, 58.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 122 + HA GLU 122 OK 100 100 - 100 HA LEU 69 + HA LEU 69 OK 99 99 - 100 HA LYS 114 + HA LYS 114 OK 89 89 - 100 Peak 4059 from cnoeabs.peaks (1.51, 4.00, 58.31 ppm; 3.36 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 114 + HA LYS 114 OK 70 74 95 100 3.0-4.3 2.9/3777=54, 1.8/3788=51...(33) HB2 LYS 123 - HA GLU 122 far 0 99 0 - 5.8-6.4 HD2 LYS 76 - HA LEU 69 far 0 76 0 - 7.3-10.8 HG3 LYS 76 - HA LEU 69 far 0 84 0 - 7.5-9.8 HG3 PRO 57 - HA LYS 114 far 0 85 0 - 7.7-11.1 HB2 LEU 29 - HA LEU 69 far 0 90 0 - 8.0-12.2 HB3 LEU 29 - HA LEU 69 far 0 76 0 - 8.7-11.8 HG3 PRO 57 - HA LEU 69 far 0 96 0 - 9.3-11.9 HG2 LYS 93 - HA LEU 69 far 0 84 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4060 from cnoeabs.peaks (1.94, 4.00, 58.31 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 PRO 118 - HA GLU 122 far 0 83 0 - 5.6-7.4 HB2 PRO 118 - HA LYS 114 far 0 68 0 - 7.6-10.7 HB2 MET 59 - HA LEU 69 far 0 76 0 - 9.2-10.6 HG13 ILE 83 - HA LEU 69 far 0 63 0 - 9.9-10.4 HB3 PRO 52 - HA LYS 114 far 0 89 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4061 from cnoeabs.peaks (2.08, 4.00, 58.31 ppm; 3.42 A): 1 out of 8 assignments used, quality = 0.99: * HG2 GLU 122 + HA GLU 122 OK 99 100 100 99 2.4-3.9 1.8/4062=77, 3.9=69...(15) HG2 PRO 118 - HA LYS 114 far 0 85 0 - 6.0-9.1 HD2 ARG 49 - HA GLU 122 far 0 99 0 - 6.4-10.8 HG2 PRO 118 - HA GLU 122 far 0 98 0 - 7.3-9.4 HB VAL 53 - HA LYS 114 far 0 68 0 - 7.4-10.0 HD2 ARG 49 - HA LYS 114 far 0 87 0 - 7.5-12.6 HB2 PRO 129 - HA GLU 122 far 0 100 0 - 9.3-11.5 HB2 PRO 52 - HA LYS 114 far 0 62 0 - 9.9-12.5 Violated in 13 structures by 0.15 A. Peak 4062 from cnoeabs.peaks (2.00, 4.00, 58.31 ppm; 3.23 A): 1 out of 11 assignments used, quality = 0.98: * HG3 GLU 122 + HA GLU 122 OK 98 100 100 98 2.1-3.6 1.8/4061=64, 3.9=57...(14) QE MET 113 - HA LYS 114 far 0 82 0 - 4.6-6.4 QE MET 59 - HA LEU 69 far 0 90 0 - 6.3-9.0 HB2 GLN 111 - HA LYS 114 far 0 87 0 - 7.1-7.9 HB2 GLN 111 - HA LEU 69 far 0 98 0 - 7.9-9.7 HB2 GLU 90 - HA LEU 69 far 0 73 0 - 7.9-9.1 HB3 GLU 75 - HA LEU 69 far 0 61 0 - 7.9-10.0 HB3 GLU 90 - HA LEU 69 far 0 99 0 - 8.5-9.7 QE MET 113 - HA LEU 69 far 0 94 0 - 8.9-11.8 QE MET 59 - HA LYS 114 far 0 77 0 - 9.6-12.3 HG3 PRO 52 - HA LYS 114 far 0 89 0 - 9.6-11.9 Violated in 7 structures by 0.12 A. Peak 4063 from cnoeabs.peaks (8.46, 4.00, 58.31 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HA GLU 122 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4064 from cnoeabs.peaks (3.08, 1.51, 29.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB2 GLU 122 OK 100 100 100 100 2.5-4.1 7505/7513=70...(18) HD3 ARG 49 - HB2 GLU 122 far 15 100 15 - 5.3-10.5 Violated in 0 structures by 0.00 A. Peak 4065 from cnoeabs.peaks (7.64, 1.51, 29.51 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.9-3.4 7513=100, 7514/1.8=77...(25) Violated in 0 structures by 0.00 A. Peak 4066 from cnoeabs.peaks (4.00, 1.51, 29.51 ppm; 3.53 A): 3 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.3-2.9 3.0=100 HA LYS 114 + HD3 LYS 114 OK 61 61 100 100 3.0-4.3 3737=64, 3736/1.8=60...(33) HA LYS 123 + HB2 GLU 122 OK 56 83 70 97 3.7-5.6 2.9/4071=46, ~7526=29...(19) HA MET 113 - HD3 LYS 114 far 0 61 0 - 7.3-8.2 HB3 SER 127 - HB2 GLU 122 far 0 97 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 4067 from cnoeabs.peaks (1.51, 1.51, 29.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HB2 GLU 122 OK 100 100 - 100 HD3 LYS 114 + HD3 LYS 114 OK 48 48 - 100 Peak 4068 from cnoeabs.peaks (1.94, 1.51, 29.51 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 - HB2 GLU 122 far 0 83 0 - 4.1-7.6 HB ILE 136 - HD3 LYS 114 far 0 30 0 - 9.8-12.5 HG2 PRO 52 - HD3 LYS 114 far 0 61 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 4069 from cnoeabs.peaks (2.08, 1.51, 29.51 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 49 - HB2 GLU 122 far 5 99 5 - 4.1-9.8 HG2 PRO 118 - HB2 GLU 122 far 0 98 0 - 5.5-8.2 HB VAL 53 - HD3 LYS 114 far 0 44 0 - 8.3-12.2 HB2 PRO 129 - HB2 GLU 122 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 4070 from cnoeabs.peaks (2.00, 1.51, 29.51 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 113 - HD3 LYS 114 far 3 54 5 - 4.3-7.0 HB2 GLN 111 - HD3 LYS 114 far 0 59 0 - 6.5-7.5 QE MET 59 - HD3 LYS 114 far 0 51 0 - 9.2-10.6 HG3 PRO 52 - HD3 LYS 114 far 0 61 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 4071 from cnoeabs.peaks (8.46, 1.51, 29.51 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HB2 GLU 122 OK 100 100 100 100 1.9-4.1 3.1/7513=76, 7526/1.8=74...(27) Violated in 1 structures by 0.00 A. Peak 4072 from cnoeabs.peaks (3.08, 1.94, 29.51 ppm; 5.10 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 119 + HB3 GLU 122 OK 100 100 100 100 1.7-2.8 4064/1.8=92...(19) HD3 ARG 49 - HB3 GLU 122 far 10 100 10 - 5.5-9.5 HE2 LYS 86 - HB2 ARG 140 far 0 30 0 - 8.8-11.4 HE3 LYS 86 - HB2 ARG 140 far 0 29 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 4073 from cnoeabs.peaks (7.64, 1.94, 29.51 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.1-2.4 7514=100, 7513/1.8=82...(24) Violated in 0 structures by 0.00 A. Peak 4074 from cnoeabs.peaks (4.00, 1.94, 29.51 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HA LYS 123 - HB3 GLU 122 far 0 83 0 - 4.4-5.3 HB3 SER 138 - HB2 ARG 140 far 0 40 0 - 6.4-8.1 HB2 SER 138 - HB2 ARG 140 far 0 40 0 - 6.8-8.2 HA3 GLY 143 - HB2 ARG 140 far 0 22 0 - 7.0-10.2 HB2 SER 103 - HB2 ARG 140 far 0 34 0 - 8.7-14.0 HB3 SER 127 - HB3 GLU 122 far 0 97 0 - 8.9-12.9 HA MET 113 - HB3 GLU 122 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4075 from cnoeabs.peaks (1.51, 1.94, 29.51 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HB3 GLU 122 far 0 99 0 - 4.3-6.1 QB ALA 135 - HB2 ARG 140 far 0 33 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 4076 from cnoeabs.peaks (1.94, 1.94, 29.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HB3 GLU 122 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 33 33 - 100 Peak 4077 from cnoeabs.peaks (2.08, 1.94, 29.51 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 - HB3 GLU 122 far 0 98 0 - 4.6-7.2 HD2 ARG 49 - HB3 GLU 122 far 0 99 0 - 4.7-8.8 HB3 GLU 142 - HB2 ARG 140 far 0 29 0 - 7.7-9.1 HB2 PRO 129 - HB3 GLU 122 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4078 from cnoeabs.peaks (2.00, 1.94, 29.51 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 142 - HB2 ARG 140 far 0 28 0 - 6.3-7.9 QE MET 113 - HB2 ARG 140 far 0 35 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (8.46, 1.94, 29.51 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB3 GLU 122 OK 100 100 100 100 2.2-3.1 7526=100, 4071/1.8=78...(26) H ASP 137 + HB2 ARG 140 OK 25 32 80 100 4.4-6.0 7764/2.9=55, ~4722=43...(23) Violated in 0 structures by 0.00 A. Peak 4080 from cnoeabs.peaks (7.64, 2.08, 35.06 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HG2 GLU 122 OK 100 100 100 100 3.4-4.5 7515=100, 7516/1.8=90...(21) Violated in 2 structures by 0.01 A. Peak 4081 from cnoeabs.peaks (4.00, 2.08, 35.06 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.4-3.9 3.9=100 HA LYS 123 + HG2 GLU 122 OK 29 83 35 99 3.6-6.5 2.9/7527=45, ~7528=31...(19) Violated in 0 structures by 0.00 A. Peak 4082 from cnoeabs.peaks (1.51, 2.08, 35.06 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 123 - HG2 GLU 122 far 10 99 10 - 3.9-7.4 Violated in 0 structures by 0.00 A. Peak 4083 from cnoeabs.peaks (1.94, 2.08, 35.06 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 - HG2 GLU 122 poor 15 83 25 71 3.2-6.3 4090/1.8=14...(14) Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (2.08, 2.08, 35.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 122 + HG2 GLU 122 OK 100 100 - 100 Peak 4085 from cnoeabs.peaks (2.00, 2.08, 35.06 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (8.46, 2.08, 35.06 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG2 GLU 122 OK 100 100 100 100 2.5-4.7 7527=100, 3.1/7515=87...(26) Violated in 0 structures by 0.00 A. Peak 4087 from cnoeabs.peaks (7.64, 2.00, 35.06 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HG3 GLU 122 OK 100 100 100 100 3.4-4.4 7516=100, 7515/1.8=95...(20) Violated in 0 structures by 0.00 A. Peak 4088 from cnoeabs.peaks (4.00, 2.00, 35.06 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.1-3.6 3.9=100 HA LYS 123 + HG3 GLU 122 OK 24 83 30 99 3.4-6.4 2.9/7528=42, 3.7/9457=32...(20) Violated in 0 structures by 0.00 A. Peak 4089 from cnoeabs.peaks (1.51, 2.00, 35.06 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 123 - HG3 GLU 122 far 0 99 0 - 5.0-7.6 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (1.94, 2.00, 35.06 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 118 + HG3 GLU 122 OK 27 83 45 73 3.1-7.2 9426/9445=18, ~3957=12...(14) Violated in 0 structures by 0.00 A. Peak 4091 from cnoeabs.peaks (2.08, 2.00, 35.06 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HG3 GLU 122 far 0 98 0 - 4.6-9.8 HD2 ARG 49 - HG3 GLU 122 far 0 99 0 - 5.0-10.6 HB2 PRO 129 - HG3 GLU 122 far 0 100 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 4092 from cnoeabs.peaks (2.00, 2.00, 35.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG3 GLU 122 OK 100 100 - 100 Peak 4093 from cnoeabs.peaks (8.46, 2.00, 35.06 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG3 GLU 122 OK 100 100 100 100 3.2-4.7 7528=100, 3.6/4062=95...(27) Violated in 0 structures by 0.00 A. Peak 4094 from cnoeabs.peaks (8.46, 4.02, 55.82 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HA LYS 123 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4095 from cnoeabs.peaks (4.02, 4.02, 55.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 123 + HA LYS 123 OK 100 100 - 100 Peak 4096 from cnoeabs.peaks (1.51, 4.02, 55.82 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 122 + HA LYS 123 OK 68 99 70 98 3.7-5.6 4071/2.9=47, ~7526=30...(19) Violated in 0 structures by 0.00 A. Peak 4097 from cnoeabs.peaks (1.45, 4.02, 55.82 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 4098 from cnoeabs.peaks (0.34, 4.02, 55.82 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HA LYS 123 OK 100 100 100 100 3.7-4.0 3.7=100 Violated in 0 structures by 0.00 A. Peak 4099 from cnoeabs.peaks (0.39, 4.02, 55.82 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.0-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 4100 from cnoeabs.peaks (1.12, 4.02, 55.82 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HA LYS 123 OK 100 100 100 100 1.9-3.5 4152=84, 1.8/4163=72...(21) Violated in 1 structures by 0.00 A. Peak 4101 from cnoeabs.peaks (1.22, 4.02, 55.82 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 1.9-3.6 4163=100, 1.8/4100=75...(20) Violated in 8 structures by 0.02 A. Peak 4103 from cnoeabs.peaks (2.64, 4.02, 55.82 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.0-5.0 3.0/4163=88, 3.0/4100=88...(21) Violated in 5 structures by 0.02 A. Peak 4104 from cnoeabs.peaks (8.21, 4.02, 55.82 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 124 + HA LYS 123 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 125 - HA LYS 123 poor 18 90 20 - 4.1-7.0 Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (4.16, 1.51, 31.59 ppm; 5.75 A): 2 out of 6 assignments used, quality = 0.95: * HA GLU 120 + HB2 LYS 123 OK 93 100 95 98 3.1-7.0 4117/1.8=85, 9488/4.2=38...(9) HA CYS 121 + HB2 LYS 123 OK 23 76 35 87 5.9-8.2 3.6/10325=60...(7) HA3 GLY 125 - HB2 LYS 123 far 0 98 0 - 6.8-8.3 HA PHE 38 - HB2 LYS 123 far 0 99 0 - 6.9-10.0 HG1 THR 74 - HB2 LYS 123 far 0 99 0 - 8.2-12.2 HA LEU 126 - HB2 LYS 123 far 0 93 0 - 9.4-10.9 Violated in 3 structures by 0.08 A. Peak 4106 from cnoeabs.peaks (8.46, 1.51, 31.59 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 4107 from cnoeabs.peaks (4.02, 1.51, 31.59 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 0 83 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 4108 from cnoeabs.peaks (1.51, 1.51, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 123 + HB2 LYS 123 OK 100 100 - 100 Peak 4109 from cnoeabs.peaks (1.45, 1.51, 31.59 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 126 - HB2 LYS 123 far 0 96 0 - 6.5-11.4 Violated in 0 structures by 0.00 A. Peak 4110 from cnoeabs.peaks (0.34, 1.51, 31.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 4111 from cnoeabs.peaks (0.39, 1.51, 31.59 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4112 from cnoeabs.peaks (1.12, 1.51, 31.59 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.8-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4113 from cnoeabs.peaks (1.22, 1.51, 31.59 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.6-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (8.21, 1.51, 31.59 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB2 LYS 123 OK 100 100 100 100 2.5-3.9 4.2=100 H GLY 125 + HB2 LYS 123 OK 21 90 55 41 5.0-7.1 4.7/7542=39...(3) H THR 74 - HB2 LYS 123 far 0 98 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (4.16, 1.45, 31.59 ppm; 4.92 A): 2 out of 9 assignments used, quality = 0.85: HA LYS 76 + HB2 LYS 76 OK 77 77 100 100 2.4-2.5 2.9=100 * HA GLU 120 + HB3 LYS 123 OK 33 100 35 95 4.6-7.8 4105/1.8=82, 4013=44...(6) HA TRP 88 - HB2 LYS 76 far 0 81 0 - 6.2-8.4 HA PHE 38 - HB3 LYS 123 far 0 99 0 - 6.3-10.6 HA3 GLY 125 - HB3 LYS 123 far 0 98 0 - 7.0-9.0 HA CYS 121 - HB3 LYS 123 far 0 76 0 - 7.1-8.2 HG1 THR 74 - HB2 LYS 76 far 0 81 0 - 8.1-8.8 HG1 THR 74 - HB3 LYS 123 far 0 99 0 - 8.6-12.9 HA LEU 126 - HB3 LYS 123 far 0 93 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 4118 from cnoeabs.peaks (8.46, 1.45, 31.59 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.8-3.7 3.9=100 H VAL 80 - HB2 LYS 76 far 0 48 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 4119 from cnoeabs.peaks (4.02, 1.45, 31.59 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 122 - HB3 LYS 123 far 0 83 0 - 6.1-6.6 HA GLU 81 - HB2 LYS 76 far 0 83 0 - 6.6-7.8 HA LEU 69 - HB2 LYS 76 far 0 61 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4120 from cnoeabs.peaks (1.51, 1.45, 31.59 ppm; 3.17 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HB2 LYS 76 OK 77 77 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 72 72 100 100 2.1-3.4 3.5=72, 2296/2.9=44...(51) HG3 LYS 85 - HB2 LYS 76 far 4 83 5 - 3.9-5.9 HB2 GLU 122 - HB3 LYS 123 far 0 99 0 - 4.5-7.3 QB ALA 135 - HB2 LYS 76 far 0 81 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4121 from cnoeabs.peaks (1.45, 1.45, 31.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HB3 LYS 123 OK 100 100 - 100 HB2 LYS 76 + HB2 LYS 76 OK 81 81 - 100 Peak 4122 from cnoeabs.peaks (0.34, 1.45, 31.59 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.3-2.5 3.0=100 QD1 ILE 91 + HB2 LYS 76 OK 68 68 100 100 3.5-4.7 8979/3.0=66...(12) Violated in 0 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (0.39, 1.45, 31.59 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 VAL 82 + HB2 LYS 76 OK 41 41 100 100 2.7-4.0 8882/11145=65...(21) Violated in 0 structures by 0.00 A. Peak 4124 from cnoeabs.peaks (1.12, 1.45, 31.59 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-3.9 3.7=100 QB ALA 105 - HB2 LYS 76 far 0 83 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 4125 from cnoeabs.peaks (1.22, 1.45, 31.59 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.5-3.8 3.7=100 HB3 LEU 87 + HB2 LYS 76 OK 73 73 100 100 2.3-5.5 3.2/11145=82...(39) Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (8.21, 1.45, 31.59 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 124 + HB3 LYS 123 OK 100 100 100 100 2.5-4.0 4.2=100 H GLY 125 - HB3 LYS 123 far 14 90 15 - 4.8-7.5 H THR 74 - HB2 LYS 76 far 0 79 0 - 7.1-7.5 H THR 74 - HB3 LYS 123 far 0 98 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (8.46, 0.34, 22.91 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.4-4.0 7532=93, 7533/1.8=84...(24) Violated in 0 structures by 0.00 A. Peak 4130 from cnoeabs.peaks (4.02, 0.34, 22.91 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.7-4.0 3.7=100 HA GLU 122 - HG2 LYS 123 far 0 83 0 - 6.3-7.1 HA GLU 37 - HG2 LYS 123 far 0 100 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (1.51, 0.34, 22.91 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 GLU 122 + HG2 LYS 123 OK 69 99 70 100 3.8-6.9 4071/4129=45, ~11034=34...(34) Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (1.45, 0.34, 22.91 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-2.5 3.0=100 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 8.9-12.2 HB3 LEU 66 - HG2 LYS 123 far 0 100 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 4133 from cnoeabs.peaks (0.34, 0.34, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG2 LYS 123 OK 100 100 - 100 Peak 4134 from cnoeabs.peaks (0.39, 0.34, 22.91 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4135 from cnoeabs.peaks (1.12, 0.34, 22.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4136 from cnoeabs.peaks (1.22, 0.34, 22.91 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4137 from cnoeabs.peaks (2.35, 0.34, 22.91 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4138 from cnoeabs.peaks (2.64, 0.34, 22.91 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.6-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4140 from cnoeabs.peaks (8.46, 0.39, 22.91 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-2.7 7533=100, 4129/1.8=87...(24) Violated in 0 structures by 0.00 A. Peak 4141 from cnoeabs.peaks (4.02, 0.39, 22.91 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.0-3.6 3.7=100 HA GLU 122 + HG3 LYS 123 OK 66 83 80 100 4.9-5.6 3.6/7533=72, 3.0/9452=56...(25) Violated in 0 structures by 0.00 A. Peak 4142 from cnoeabs.peaks (1.51, 0.39, 22.91 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 74 99 75 100 2.3-5.1 4071/7533=50...(34) Violated in 0 structures by 0.00 A. Peak 4143 from cnoeabs.peaks (1.45, 0.39, 22.91 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.2-12.0 HB3 LEU 66 - HG3 LYS 123 far 0 100 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 4144 from cnoeabs.peaks (0.34, 0.39, 22.91 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4145 from cnoeabs.peaks (0.39, 0.39, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG3 LYS 123 OK 100 100 - 100 Peak 4146 from cnoeabs.peaks (1.12, 0.39, 22.91 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4147 from cnoeabs.peaks (1.22, 0.39, 22.91 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4148 from cnoeabs.peaks (2.35, 0.39, 22.91 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (2.64, 0.39, 22.91 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.9-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 4151 from cnoeabs.peaks (8.46, 1.12, 27.29 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.6-4.6 2.9/4100=79, 7533/2.9=75...(25) Violated in 2 structures by 0.02 A. Peak 4152 from cnoeabs.peaks (4.02, 1.12, 27.29 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.9-3.5 4100=85, 4163/1.8=65...(21) HA GLU 122 - HD2 LYS 123 poor 20 83 25 95 3.7-7.3 3.6/4151=30, 3.9/9453=19...(25) HA VAL 63 - HG LEU 64 far 0 54 0 - 5.3-6.1 HA LEU 69 - HG LEU 64 far 0 38 0 - 6.4-7.4 HB THR 107 - HG LEU 64 far 0 56 0 - 8.2-9.4 HA GLN 25 - HG LEU 64 far 0 34 0 - 9.6-11.7 Violated in 3 structures by 0.03 A. Peak 4153 from cnoeabs.peaks (1.51, 1.12, 27.29 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.8-4.2 3.7=100 HB2 GLU 122 + HD2 LYS 123 OK 74 99 75 100 2.1-7.0 4071/4151=35...(36) HG3 PRO 57 + HG LEU 64 OK 50 56 90 100 2.6-5.7 11012/2.1=67...(34) HB2 LEU 29 - HG LEU 64 far 0 53 0 - 7.7-9.5 HB3 LEU 29 - HG LEU 64 far 0 27 0 - 7.8-10.1 HG2 ARG 55 - HG LEU 64 far 0 28 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 4154 from cnoeabs.peaks (1.45, 1.12, 27.29 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.4-3.9 3.7=100 HB3 LEU 66 - HG LEU 64 far 3 56 5 - 4.9-5.6 HB3 LYS 114 - HG LEU 64 far 0 50 0 - 7.8-10.1 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 4155 from cnoeabs.peaks (0.34, 1.12, 27.29 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 ILE 91 - HG LEU 64 far 0 44 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4156 from cnoeabs.peaks (0.39, 1.12, 27.29 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4157 from cnoeabs.peaks (1.12, 1.12, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HD2 LYS 123 OK 100 100 - 100 HG LEU 64 + HG LEU 64 OK 42 42 - 100 Peak 4158 from cnoeabs.peaks (1.22, 1.12, 27.29 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 - HG LEU 64 far 0 56 0 - 5.6-7.0 HG12 ILE 56 - HG LEU 64 far 0 42 0 - 5.6-8.7 HG13 ILE 56 - HG LEU 64 far 0 41 0 - 6.6-9.0 HG12 ILE 101 - HG LEU 64 far 0 50 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 4159 from cnoeabs.peaks (2.35, 1.12, 27.29 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4160 from cnoeabs.peaks (2.64, 1.12, 27.29 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (4.02, 1.22, 27.29 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.9-3.6 4101=99, 4100/1.8=71...(20) HA GLU 122 - HD3 LYS 123 far 4 83 5 - 4.3-7.4 HB THR 107 - HG12 ILE 101 far 0 73 0 - 4.5-7.5 HB3 SER 100 - HG12 ILE 101 far 0 71 0 - 5.7-7.8 HB2 SER 103 - HG12 ILE 101 far 0 71 0 - 7.3-9.6 HA VAL 63 - HG12 ILE 101 far 0 71 0 - 7.9-12.3 HA GLU 37 - HD3 LYS 123 far 0 100 0 - 9.0-15.3 Violated in 16 structures by 0.08 A. Peak 4164 from cnoeabs.peaks (1.51, 1.22, 27.29 ppm; 2.71 A): 1 out of 5 assignments used, quality = 0.42: HG13 ILE 101 + HG12 ILE 101 OK 42 42 100 100 1.8-1.8 1.8=100 ! HB2 LYS 123 - HD3 LYS 123 poor 19 100 20 95 2.6-4.2 3.7=39, 3.0/4163=33...(20) HB2 GLU 122 - HD3 LYS 123 far 15 99 15 - 2.6-7.1 HG2 LYS 93 - HG12 ILE 101 far 0 67 0 - 8.5-14.6 HG3 PRO 57 - HG12 ILE 101 far 0 73 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 4165 from cnoeabs.peaks (1.45, 1.22, 27.29 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.5-3.8 3.7=90, 3.0/4163=58...(20) HG LEU 126 - HD3 LYS 123 far 0 96 0 - 9.8-13.9 Violated in 2 structures by 0.02 A. Peak 4166 from cnoeabs.peaks (0.34, 1.22, 27.29 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (0.39, 1.22, 27.29 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4168 from cnoeabs.peaks (1.12, 1.22, 27.29 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 105 - HG12 ILE 101 far 0 73 0 - 7.7-9.4 HG LEU 64 - HG12 ILE 101 far 0 57 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 4169 from cnoeabs.peaks (1.22, 1.22, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HD3 LYS 123 OK 100 100 - 100 HG12 ILE 101 + HG12 ILE 101 OK 66 66 - 100 Peak 4170 from cnoeabs.peaks (2.35, 1.22, 27.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 - HG12 ILE 101 poor 14 72 20 - 3.5-6.1 HG3 MET 11 - HG12 ILE 101 far 0 48 0 - 8.1-26.7 Violated in 0 structures by 0.00 A. Peak 4171 from cnoeabs.peaks (2.64, 1.22, 27.29 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4174 from cnoeabs.peaks (4.02, 2.35, 41.80 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.1-5.1 4163/3.0=82, 4100/3.0=82...(22) HA GLU 122 + HE2 LYS 123 OK 33 83 40 100 4.2-6.0 3.9/9468=56, 3.9/9469=53...(15) Violated in 5 structures by 0.04 A. Peak 4175 from cnoeabs.peaks (1.51, 2.35, 41.80 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.97: HB2 GLU 122 + HE2 LYS 123 OK 94 99 95 100 2.1-6.3 3.0/9468=62, 3.0/9469=58...(28) * HB2 LYS 123 + HE2 LYS 123 OK 55 100 55 100 4.4-5.5 3.0/4177=73, 3.0/4178=73...(23) Violated in 3 structures by 0.01 A. Peak 4176 from cnoeabs.peaks (1.45, 2.35, 41.80 ppm; 5.61 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.3-5.4 4.8=100 HG2 LYS 48 - HE2 LYS 123 far 0 100 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 4177 from cnoeabs.peaks (0.34, 2.35, 41.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.0-4.0 3.8=84, 4188/1.8=75...(15) Violated in 10 structures by 0.10 A. Peak 4178 from cnoeabs.peaks (0.39, 2.35, 41.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.4-4.0 3.8=85, 1.8/4177=73...(17) Violated in 1 structures by 0.02 A. Peak 4179 from cnoeabs.peaks (1.12, 2.35, 41.80 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4180 from cnoeabs.peaks (1.22, 2.35, 41.80 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4181 from cnoeabs.peaks (2.35, 2.35, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE2 LYS 123 OK 100 100 - 100 Peak 4182 from cnoeabs.peaks (2.64, 2.35, 41.80 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4185 from cnoeabs.peaks (4.02, 2.64, 41.80 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-5.0 4103=100, 4163/3.0=88...(21) HA GLU 122 + HE3 LYS 123 OK 78 83 95 99 4.2-6.7 3.6/10334=57...(14) Violated in 0 structures by 0.00 A. Peak 4186 from cnoeabs.peaks (1.51, 2.64, 41.80 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 3.5-4.7 3.0/4188=76, 4.8=74...(22) HB2 GLU 122 + HE3 LYS 123 OK 94 99 95 100 1.8-7.2 4175/1.8=49, ~9468=43...(29) Violated in 0 structures by 0.00 A. Peak 4187 from cnoeabs.peaks (1.45, 2.64, 41.80 ppm; 6.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-4.6 4.8=100 HG2 LYS 48 - HE3 LYS 123 far 0 100 0 - 9.5-17.1 HG LEU 126 - HE3 LYS 123 far 0 96 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4188 from cnoeabs.peaks (0.34, 2.64, 41.80 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.6-3.7 3.8=80, 4177/1.8=71...(15) Violated in 5 structures by 0.03 A. Peak 4189 from cnoeabs.peaks (0.39, 2.64, 41.80 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.9-3.5 3.8=91, 1.8/4188=78...(16) Violated in 0 structures by 0.00 A. Peak 4190 from cnoeabs.peaks (1.12, 2.64, 41.80 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4191 from cnoeabs.peaks (1.22, 2.64, 41.80 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4192 from cnoeabs.peaks (2.35, 2.64, 41.80 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4193 from cnoeabs.peaks (2.64, 2.64, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE3 LYS 123 OK 100 100 - 100 Peak 4195 from cnoeabs.peaks (8.21, 4.62, 54.27 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 124 + HA ARG 124 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 125 + HA ARG 124 OK 90 90 100 100 2.2-3.6 3.6=100 H MET 11 - HA ASP 16 far 0 81 0 - 7.4-16.9 H THR 74 - HA ARG 124 far 0 98 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 4196 from cnoeabs.peaks (4.62, 4.62, 54.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 HA ASP 16 + HA ASP 16 OK 80 80 - 100 HA LEU 87 + HA LEU 87 OK 32 32 - 100 Peak 4197 from cnoeabs.peaks (1.80, 4.62, 54.27 ppm; 5.73 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 - HA LEU 87 far 5 45 10 - 6.3-7.4 HB3 MET 59 - HA ASP 16 far 3 53 5 - 6.2-18.4 HB3 ARG 55 - HA ASP 16 far 0 47 0 - 6.8-15.3 HB3 LYS 24 - HA ASP 16 far 0 81 0 - 7.4-19.0 HB2 MET 11 - HA ASP 16 far 0 72 0 - 7.9-17.1 HG2 PRO 57 - HA ASP 16 far 0 65 0 - 8.3-17.5 HG LEU 72 - HA LEU 87 far 0 35 0 - 8.4-11.0 HB3 LEU 72 - HA LEU 87 far 0 44 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 4198 from cnoeabs.peaks (1.97, 4.62, 54.27 ppm; 4.08 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 QE MET 11 - HA ASP 16 far 0 45 0 - 5.8-13.6 HB2 LYS 61 - HA ASP 16 far 0 67 0 - 6.2-18.2 HB ILE 56 - HA ASP 16 far 0 63 0 - 7.1-12.8 HB VAL 63 - HA ASP 16 far 0 68 0 - 7.3-12.3 QE MET 59 - HA ASP 16 far 0 70 0 - 7.5-17.5 HB2 GLN 111 - HA ASP 16 far 0 55 0 - 9.0-19.6 HB3 MET 11 - HA ASP 16 far 0 74 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 4199 from cnoeabs.peaks (1.66, 4.62, 54.27 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 124 + HA ARG 124 OK 100 100 100 100 3.6-4.2 3.8=100 HG2 ARG 89 + HA LEU 87 OK 22 45 100 49 2.9-6.2 7034/11690=47 HB2 PRO 57 - HA ASP 16 far 4 73 5 - 5.8-16.1 HD2 LYS 93 - HA LEU 87 far 0 37 0 - 8.4-12.5 HD3 LYS 93 - HA LEU 87 far 0 40 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 4200 from cnoeabs.peaks (1.58, 4.62, 54.27 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.5 3.8=100 HB2 LEU 126 - HA ARG 124 far 5 99 5 - 4.4-7.7 HD2 LYS 85 - HA LEU 87 far 2 42 5 - 4.7-8.4 HD3 LYS 85 - HA LEU 87 far 0 45 0 - 5.4-8.3 HD2 LYS 61 - HA ASP 16 far 0 67 0 - 8.3-21.6 HD3 LYS 61 - HA ASP 16 far 0 67 0 - 8.3-20.7 HB3 LEU 79 - HA ARG 124 far 0 65 0 - 9.5-13.2 HB2 LEU 79 - HA ARG 124 far 0 85 0 - 9.5-12.5 HG2 ARG 109 - HA LEU 87 far 0 38 0 - 9.7-12.3 HG3 ARG 109 - HA LEU 87 far 0 45 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 4201 from cnoeabs.peaks (3.30, 4.62, 54.27 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.7 4241=100, 1.8/4202=89...(15) HB3 TRP 17 - HA ASP 16 far 8 78 10 - 4.6-6.5 HB2 TRP 88 - HA LEU 87 far 0 45 0 - 4.9-6.3 Violated in 0 structures by 0.00 A. Peak 4202 from cnoeabs.peaks (3.22, 4.62, 54.27 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.7 4250=100, 1.8/4241=78...(16) HD3 ARG 89 - HA LEU 87 far 2 35 5 - 4.1-7.7 HA VAL 73 - HA LEU 87 far 0 24 0 - 7.2-9.2 Violated in 1 structures by 0.00 A. Peak 4203 from cnoeabs.peaks (8.23, 4.62, 54.27 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 125 + HA ARG 124 OK 100 100 100 100 2.2-3.6 3.6=100 H ARG 124 + HA ARG 124 OK 90 90 100 100 2.7-2.9 3.0=100 H MET 11 - HA ASP 16 far 0 59 0 - 7.4-16.9 H ALA 105 - HA LEU 87 far 0 25 0 - 8.6-10.0 H THR 74 - HA ARG 124 far 0 99 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 4204 from cnoeabs.peaks (8.21, 1.80, 31.29 ppm; 5.95 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-3.7 3.9=100 H GLY 125 + HB2 ARG 124 OK 90 90 100 100 1.9-4.6 4.6=100 H THR 74 - HB2 ARG 124 far 0 98 0 - 7.1-10.0 H ARG 141 - HB3 ARG 145 far 0 82 0 - 8.6-15.5 H GLU 142 - HB3 ARG 145 far 0 66 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 4205 from cnoeabs.peaks (4.62, 1.80, 31.29 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HG1 THR 110 - HB3 ARG 145 far 0 60 0 - 9.3-23.4 HA PRO 129 - HB2 ARG 124 far 0 97 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 4206 from cnoeabs.peaks (1.80, 1.80, 31.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 145 + HB3 ARG 145 OK 84 84 - 100 Peak 4207 from cnoeabs.peaks (1.97, 1.80, 31.29 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 ARG 145 far 0 78 0 - 8.2-24.5 Violated in 0 structures by 0.00 A. Peak 4208 from cnoeabs.peaks (1.66, 1.80, 31.29 ppm; 2.50 A): 2 out of 4 assignments used, quality = 0.99: * HG2 ARG 124 + HB2 ARG 124 OK 89 100 100 89 2.3-2.6 3.0=60, 7553/7551=16...(15) HB2 ARG 145 + HB3 ARG 145 OK 88 88 100 100 1.8-1.8 1.8=100 HG3 ARG 141 - HB3 ARG 145 far 0 69 0 - 7.0-16.0 HG2 ARG 140 - HB3 ARG 145 far 0 86 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 4209 from cnoeabs.peaks (1.58, 1.80, 31.29 ppm; 3.25 A): 3 out of 8 assignments used, quality = 1.00: * HG3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HB3 ARG 145 OK 86 86 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 84 84 100 100 2.2-3.0 2.9=100 HB2 LEU 126 - HB2 ARG 124 far 0 99 0 - 4.5-6.9 HG2 ARG 144 - HB3 ARG 145 far 0 55 0 - 6.2-8.1 HB2 LEU 79 - HB2 ARG 124 far 0 85 0 - 6.9-11.2 HB3 LEU 79 - HB2 ARG 124 far 0 65 0 - 7.1-11.2 HG3 ARG 109 - HB3 ARG 145 far 0 89 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4212 from cnoeabs.peaks (8.23, 1.80, 31.29 ppm; 5.95 A): 2 out of 6 assignments used, quality = 1.00: * H GLY 125 + HB2 ARG 124 OK 100 100 100 100 1.9-4.6 4.6=100 H ARG 124 + HB2 ARG 124 OK 90 90 100 100 2.1-3.7 3.9=100 H THR 74 - HB2 ARG 124 far 0 99 0 - 7.1-10.0 H THR 102 - HB3 ARG 145 far 0 78 0 - 7.4-23.4 H ALA 105 - HB3 ARG 145 far 0 55 0 - 8.1-23.4 H ARG 141 - HB3 ARG 145 far 0 50 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 4213 from cnoeabs.peaks (8.21, 1.97, 31.29 ppm; 5.36 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.7 3.9=100 H GLY 125 + HB3 ARG 124 OK 90 90 100 100 1.7-3.9 4.6=100 H THR 74 - HB3 ARG 124 far 0 98 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 4214 from cnoeabs.peaks (4.62, 1.97, 31.29 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 32 - HB2 LYS 34 far 0 37 0 - 6.0-6.6 HA PRO 129 - HB3 ARG 124 far 0 97 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 4215 from cnoeabs.peaks (1.80, 1.97, 31.29 ppm; 3.07 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 46 54 85 100 2.8-4.2 3.4=74, 1.8/550=30...(41) HD2 LYS 34 + HB2 LYS 34 OK 43 54 80 99 2.6-4.2 3.4=74, 1.8/539=31...(41) HD3 LYS 36 - HB2 LYS 34 far 0 41 0 - 5.9-7.8 HG LEU 39 - HB2 LYS 34 far 0 28 0 - 6.9-7.4 HB VAL 80 - HB3 ARG 124 far 0 90 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 4216 from cnoeabs.peaks (1.97, 1.97, 31.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 52 52 - 100 Peak 4217 from cnoeabs.peaks (1.66, 1.97, 31.29 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-2.6 3.0=100 HB VAL 71 - HB2 LYS 34 far 0 57 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 4218 from cnoeabs.peaks (1.58, 1.97, 31.29 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 126 + HB3 ARG 124 OK 54 99 55 100 2.8-6.4 3.1/9495=63...(40) HG3 LYS 36 - HB2 LYS 34 far 0 45 0 - 5.8-9.2 HB3 LEU 79 - HB3 ARG 124 far 0 65 0 - 6.9-10.6 HB2 LEU 79 - HB3 ARG 124 far 0 85 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 4221 from cnoeabs.peaks (8.23, 1.97, 31.29 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 125 + HB3 ARG 124 OK 100 100 100 100 1.7-3.9 4.6=100 H ARG 124 + HB3 ARG 124 OK 90 90 100 100 2.3-3.7 3.9=100 H THR 74 - HB3 ARG 124 far 0 99 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 4222 from cnoeabs.peaks (8.21, 1.66, 26.40 ppm; 5.59 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.6-4.5 4.9=100 H GLY 125 + HG2 ARG 124 OK 90 90 100 100 3.7-5.5 4.9=100 H THR 74 + HG2 ARG 124 OK 53 98 65 83 5.3-8.1 9496/11071=70, 2196/10675=43 Violated in 0 structures by 0.00 A. Peak 4223 from cnoeabs.peaks (4.62, 1.66, 26.40 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.6-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 4224 from cnoeabs.peaks (1.80, 1.66, 26.40 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.6 3.0=100 HB VAL 80 - HG2 ARG 124 far 0 90 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4225 from cnoeabs.peaks (1.97, 1.66, 26.40 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 GLU 75 - HG2 ARG 124 far 0 100 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 4226 from cnoeabs.peaks (1.66, 1.66, 26.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HG2 ARG 124 OK 100 100 - 100 Peak 4227 from cnoeabs.peaks (1.58, 1.66, 26.40 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HG2 ARG 124 far 0 99 0 - 4.3-6.6 HB2 LEU 79 - HG2 ARG 124 far 0 85 0 - 6.2-9.8 HB3 LEU 79 - HG2 ARG 124 far 0 65 0 - 6.5-10.4 Violated in 0 structures by 0.00 A. Peak 4228 from cnoeabs.peaks (3.30, 1.66, 26.40 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 78 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4229 from cnoeabs.peaks (3.22, 1.66, 26.40 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 65 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 4230 from cnoeabs.peaks (8.23, 1.66, 26.40 ppm; 5.55 A): 3 out of 3 assignments used, quality = 1.00: * H GLY 125 + HG2 ARG 124 OK 100 100 100 100 3.7-5.5 4.9=100 H ARG 124 + HG2 ARG 124 OK 90 90 100 100 3.6-4.5 4.9=100 H THR 74 + HG2 ARG 124 OK 53 99 65 83 5.3-8.1 9496/11071=69, 2196/10675=43 Violated in 0 structures by 0.00 A. Peak 4231 from cnoeabs.peaks (8.21, 1.58, 26.40 ppm; 5.86 A): 4 out of 7 assignments used, quality = 1.00: * H ARG 124 + HG3 ARG 124 OK 100 100 100 100 1.9-3.8 4.9=100 H GLY 125 + HG3 ARG 124 OK 90 90 100 100 3.3-5.1 4.9=100 H ILE 136 + HG3 ARG 109 OK 42 72 75 77 5.5-7.9 ~10749=46, ~10748=45 H ILE 136 + HG2 ARG 109 OK 29 51 70 80 5.4-7.6 ~10749=46, ~10748=45...(5) H THR 74 - HG3 ARG 124 far 5 98 5 - 6.2-9.1 H ARG 141 - HG3 ARG 109 far 0 65 0 - 9.4-12.5 H ARG 141 - HG2 ARG 109 far 0 46 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 4232 from cnoeabs.peaks (4.62, 1.58, 26.40 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.5 3.8=100 HG1 THR 110 + HG3 ARG 109 OK 37 46 100 81 3.3-7.6 4.0/9279=47, 5.0/7310=42...(6) HG1 THR 110 + HG2 ARG 109 OK 24 31 100 77 4.5-7.6 4.0/9279=43, 5.0/7310=38...(6) HA GLN 111 - HG3 ARG 109 far 5 46 10 - 7.5-9.9 HA GLN 111 - HG2 ARG 109 far 0 31 0 - 7.9-9.8 HA PRO 129 - HG2 ARG 109 far 0 48 0 - 9.7-12.8 HA LEU 87 - HG2 ARG 109 far 0 37 0 - 9.7-12.3 HA LEU 87 - HG3 ARG 109 far 0 53 0 - 9.8-13.0 HA PRO 129 - HG3 ARG 109 far 0 67 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 4233 from cnoeabs.peaks (1.80, 1.58, 26.40 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 86 - HG2 ARG 109 far 0 52 0 - 7.2-11.3 HD3 LYS 86 - HG3 ARG 109 far 0 73 0 - 7.2-12.4 HB VAL 80 - HG3 ARG 109 far 0 60 0 - 8.1-11.9 HB VAL 80 - HG2 ARG 109 far 0 42 0 - 8.8-10.7 HB3 ARG 145 - HG3 ARG 109 far 0 67 0 - 9.5-25.2 HD3 LYS 34 - HG3 ARG 124 far 0 98 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 4234 from cnoeabs.peaks (1.97, 1.58, 26.40 ppm; 3.91 A): 3 out of 9 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 113 + HG3 ARG 109 OK 30 57 60 88 2.2-5.7 9338/3.0=48, 9336/1.8=39...(10) QE MET 113 + HG2 ARG 109 OK 21 39 60 88 1.9-6.3 9338/3.0=48, 9336=39...(11) QE MET 59 - HG3 ARG 109 far 0 61 0 - 6.9-9.3 QE MET 59 - HG2 ARG 109 far 0 43 0 - 7.4-9.6 HB2 GLN 111 - HG2 ARG 109 far 0 33 0 - 7.5-10.6 HB2 GLN 111 - HG3 ARG 109 far 0 48 0 - 8.1-10.6 HB3 GLU 75 - HG3 ARG 124 far 0 100 0 - 8.4-12.3 HB2 GLU 142 - HG3 ARG 109 far 0 67 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 4235 from cnoeabs.peaks (1.66, 1.58, 26.40 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HG2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 - HG3 ARG 109 poor 18 68 35 73 2.5-4.9 3082/1.8=11, ~9669=11...(17) HG13 ILE 136 - HG2 ARG 109 poor 12 48 25 - 2.2-5.1 HG2 ARG 140 - HG3 ARG 109 far 0 69 0 - 6.6-10.6 HG2 ARG 140 - HG2 ARG 109 far 0 49 0 - 6.6-9.4 HB2 LYS 114 - HG2 ARG 109 far 0 46 0 - 7.9-11.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.4 HB VAL 71 - HG3 ARG 124 far 0 100 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (1.58, 1.58, 26.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HG3 ARG 124 OK 100 100 - 100 HG3 ARG 109 + HG3 ARG 109 OK 72 72 - 100 HG2 ARG 109 + HG2 ARG 109 OK 44 44 - 100 Peak 4237 from cnoeabs.peaks (3.30, 1.58, 26.40 ppm; 4.19 A): 3 out of 6 assignments used, quality = 1.00: * HD2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 72 72 100 100 2.2-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 51 51 100 100 2.2-2.9 3.0=100 HB2 TRP 88 - HG2 ARG 109 far 0 52 0 - 5.3-8.6 HB2 TRP 88 - HG3 ARG 109 far 0 73 0 - 6.0-8.8 HB3 PHE 38 - HG3 ARG 124 far 0 78 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 4238 from cnoeabs.peaks (3.22, 1.58, 26.40 ppm; 3.47 A): 1 out of 12 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 109 far 0 71 0 - 7.3-12.1 HD2 ARG 140 - HG2 ARG 109 far 0 50 0 - 7.6-11.3 HD3 ARG 140 - HG3 ARG 109 far 0 73 0 - 7.9-11.1 HD3 ARG 140 - HG2 ARG 109 far 0 52 0 - 8.3-10.7 HA VAL 73 - HG2 ARG 109 far 0 27 0 - 8.3-10.9 HB3 TYR 117 - HG3 ARG 109 far 0 73 0 - 8.4-13.2 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 8.4-11.0 HB3 TYR 117 - HG2 ARG 109 far 0 52 0 - 8.8-13.6 HA VAL 73 - HG3 ARG 124 far 0 65 0 - 9.5-12.0 HD3 ARG 144 - HG3 ARG 109 far 0 38 0 - 9.6-23.8 HD3 ARG 144 - HG2 ARG 109 far 0 26 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (8.23, 1.58, 26.40 ppm; 5.86 A): 4 out of 9 assignments used, quality = 1.00: * H GLY 125 + HG3 ARG 124 OK 100 100 100 100 3.3-5.1 4.9=100 H ARG 124 + HG3 ARG 124 OK 90 90 100 100 1.9-3.8 4.9=100 H ILE 136 + HG3 ARG 109 OK 38 65 75 77 5.5-7.9 ~10749=46, ~10748=45 H ILE 136 + HG2 ARG 109 OK 25 46 70 79 5.4-7.6 ~10749=46, ~10748=45...(5) H THR 74 - HG3 ARG 124 far 5 99 5 - 6.2-9.1 H ALA 105 - HG3 ARG 109 far 2 42 5 - 6.4-10.5 H ALA 105 - HG2 ARG 109 far 1 29 5 - 6.2-10.3 H ARG 141 - HG3 ARG 109 far 0 38 0 - 9.4-12.5 H ARG 141 - HG2 ARG 109 far 0 26 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (4.62, 3.30, 41.21 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.0-3.7 4201=100, 4202/1.8=81...(15) Violated in 1 structures by 0.00 A. Peak 4242 from cnoeabs.peaks (1.80, 3.30, 41.21 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.1-4.2 3.8=100 HB VAL 80 - HD2 ARG 124 far 0 90 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 4243 from cnoeabs.peaks (1.97, 3.30, 41.21 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.5-3.9 3.8=100 HB3 GLU 75 - HD2 ARG 124 far 0 100 0 - 8.3-13.0 HB2 LYS 34 - HD2 ARG 124 far 0 97 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 4244 from cnoeabs.peaks (1.66, 3.30, 41.21 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 71 - HD2 ARG 124 far 0 100 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 4245 from cnoeabs.peaks (1.58, 3.30, 41.21 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HD2 ARG 124 far 10 99 10 - 2.7-8.5 HB2 LEU 79 - HD2 ARG 124 far 0 85 0 - 8.3-12.3 HB3 LEU 79 - HD2 ARG 124 far 0 65 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 4246 from cnoeabs.peaks (3.30, 3.30, 41.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD2 ARG 124 OK 100 100 - 100 Peak 4247 from cnoeabs.peaks (3.22, 3.30, 41.21 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 73 - HD2 ARG 124 far 0 65 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (8.21, 3.22, 41.21 ppm; 4.65 A): 2 out of 3 assignments used, quality = 0.99: * H ARG 124 + HD3 ARG 124 OK 95 100 95 100 4.0-5.6 3.0/4202=87, 7554/3.0=80...(16) H GLY 125 + HD3 ARG 124 OK 81 90 90 99 1.9-6.0 3.6/4202=78, 7562/3.8=51...(11) H THR 74 - HD3 ARG 124 far 5 98 5 - 5.2-9.9 Violated in 2 structures by 0.02 A. Peak 4250 from cnoeabs.peaks (4.62, 3.22, 41.21 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.0-3.7 4202=100, 4241/1.8=72...(15) Violated in 3 structures by 0.02 A. Peak 4251 from cnoeabs.peaks (1.80, 3.22, 41.21 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-4.2 3.8=100 HB VAL 80 - HD3 ARG 124 far 0 90 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4252 from cnoeabs.peaks (1.97, 3.22, 41.21 ppm; 5.13 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-3.9 3.8=100 HB3 GLU 75 - HD3 ARG 124 far 0 100 0 - 7.6-11.7 HB2 LYS 34 - HD3 ARG 124 far 0 97 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 4253 from cnoeabs.peaks (1.66, 3.22, 41.21 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 71 - HD3 ARG 124 far 0 100 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 4254 from cnoeabs.peaks (1.58, 3.22, 41.21 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 10 99 10 - 2.8-7.9 HB2 LEU 79 - HD3 ARG 124 far 0 85 0 - 7.4-12.1 HB3 LEU 79 - HD3 ARG 124 far 0 65 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 4255 from cnoeabs.peaks (3.30, 3.22, 41.21 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 - HD3 ARG 124 far 0 78 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 4256 from cnoeabs.peaks (3.22, 3.22, 41.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 124 + HD3 ARG 124 OK 100 100 - 100 Peak 4258 from cnoeabs.peaks (8.23, 3.77, 47.69 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 125 + HA2 GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 H ARG 124 - HA2 GLY 125 far 0 90 0 - 4.4-5.4 Violated in 0 structures by 0.00 A. Peak 4259 from cnoeabs.peaks (3.77, 3.77, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 Peak 4260 from cnoeabs.peaks (4.15, 3.77, 47.69 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 125 + HA2 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 126 - HA2 GLY 125 far 0 100 0 - 4.5-4.9 HA GLU 120 - HA2 GLY 125 far 0 98 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 4261 from cnoeabs.peaks (7.46, 3.77, 47.69 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA2 GLY 125 OK 100 100 100 100 2.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (8.23, 4.15, 47.69 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 125 + HA3 GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 H ARG 124 - HA3 GLY 125 far 0 90 0 - 4.7-6.1 Violated in 0 structures by 0.00 A. Peak 4263 from cnoeabs.peaks (3.77, 4.15, 47.69 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA3 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4264 from cnoeabs.peaks (4.15, 4.15, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 Peak 4265 from cnoeabs.peaks (7.46, 4.15, 47.69 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA3 GLY 125 OK 100 100 100 100 2.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4266 from cnoeabs.peaks (7.46, 4.15, 56.34 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA LEU 126 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4267 from cnoeabs.peaks (4.15, 4.15, 56.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 Peak 4268 from cnoeabs.peaks (1.57, 4.15, 56.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 6.8-10.4 HG3 ARG 124 - HA LEU 126 far 0 99 0 - 6.9-7.7 HB2 LEU 79 - HA LEU 126 far 0 65 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 4269 from cnoeabs.peaks (1.84, 4.15, 56.34 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 80 - HA LEU 126 far 0 76 0 - 6.5-8.3 HB3 LYS 76 - HA LEU 126 far 0 89 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 4270 from cnoeabs.peaks (1.46, 4.15, 56.34 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 2.8-3.8 2.1/4272=95, 4.3=94...(18) HB3 LYS 123 - HA LEU 126 far 0 96 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 4271 from cnoeabs.peaks (0.64, 4.15, 56.34 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HA LEU 126 OK 100 100 100 100 1.9-4.1 4.0=100 QD2 LEU 79 - HA LEU 126 far 0 87 0 - 7.8-10.1 Violated in 4 structures by 0.01 A. Peak 4272 from cnoeabs.peaks (0.79, 4.15, 56.34 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-3.5 4307=93, 4308/3.0=50...(17) QG2 THR 74 - HA LEU 126 far 0 99 0 - 4.9-7.3 QG1 VAL 80 - HA LEU 126 far 0 99 0 - 7.2-8.7 QD1 LEU 79 - HA LEU 126 far 0 98 0 - 8.3-10.6 Violated in 6 structures by 0.07 A. Peak 4273 from cnoeabs.peaks (8.97, 4.15, 56.34 ppm; 5.86 A): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + HA LEU 126 OK 100 100 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4274 from cnoeabs.peaks (7.46, 1.57, 41.41 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.5-3.7 4.0=100 H LEU 126 - HB3 LEU 79 far 0 48 0 - 6.4-9.7 H TYR 70 - HB3 LEU 79 far 0 23 0 - 7.8-10.0 HD1 TRP 88 - HB3 LEU 79 far 0 31 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 4275 from cnoeabs.peaks (4.15, 1.57, 41.41 ppm; 4.12 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 120 - HB2 LEU 126 far 9 93 10 - 4.8-8.4 HA3 GLY 125 - HB2 LEU 126 far 0 100 0 - 5.1-6.6 HA GLU 120 - HB3 LEU 79 far 0 41 0 - 5.6-9.7 HA LEU 126 - HB3 LEU 79 far 0 48 0 - 6.8-10.4 HG1 THR 74 - HB2 LEU 126 far 0 81 0 - 7.3-9.0 HG1 THR 74 - HB3 LEU 79 far 0 33 0 - 7.7-9.5 HA TRP 88 - HB3 LEU 79 far 0 33 0 - 8.1-10.5 HA LYS 76 - HB2 LEU 126 far 0 100 0 - 8.4-11.1 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 9.3-12.8 HA GLU 131 - HB3 LEU 79 far 0 46 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 4276 from cnoeabs.peaks (1.57, 1.57, 41.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 79 + HB3 LEU 79 OK 35 35 - 100 Peak 4277 from cnoeabs.peaks (1.84, 1.57, 41.41 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB3 LEU 79 poor 14 30 45 - 4.5-6.4 HB VAL 80 - HB2 LEU 126 far 4 76 5 - 4.6-8.9 HB3 LEU 126 - HB3 LEU 79 far 2 48 5 - 4.7-8.7 HG LEU 69 - HB3 LEU 79 far 0 35 0 - 6.4-9.2 HB3 LYS 76 - HB2 LEU 126 far 0 89 0 - 7.7-10.1 HB3 LYS 76 - HB3 LEU 79 far 0 37 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 4278 from cnoeabs.peaks (1.46, 1.57, 41.41 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 126 - HB3 LEU 79 far 5 48 10 - 4.0-9.1 HB3 LYS 123 - HB2 LEU 126 far 0 96 0 - 7.9-12.1 HB2 LYS 76 - HB2 LEU 126 far 0 100 0 - 8.9-11.4 QB ALA 134 - HB3 LEU 79 far 0 38 0 - 9.0-10.9 HB2 LYS 76 - HB3 LEU 79 far 0 47 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4279 from cnoeabs.peaks (0.64, 1.57, 41.41 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 79 + HB3 LEU 79 OK 36 36 100 100 2.1-2.7 3.1=100 QD1 LEU 126 - HB3 LEU 79 far 7 48 15 - 3.8-8.3 QD2 LEU 79 - HB2 LEU 126 far 0 87 0 - 5.2-9.6 QD2 LEU 64 - HB3 LEU 79 far 0 46 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (0.79, 1.57, 41.41 ppm; 3.77 A): 3 out of 10 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 2.1-3.2 3.1=100 QG2 THR 74 + HB2 LEU 126 OK 25 99 25 99 4.0-6.0 4304/3.1=37, ~9492=30...(26) QD2 LEU 126 - HB3 LEU 79 far 7 48 15 - 3.6-8.1 QG2 THR 74 - HB3 LEU 79 far 0 46 0 - 4.7-6.3 QG1 VAL 80 - HB3 LEU 79 far 0 46 0 - 5.2-6.8 QG1 VAL 80 - HB2 LEU 126 far 0 99 0 - 5.8-9.4 QD1 LEU 79 - HB2 LEU 126 far 0 98 0 - 6.2-10.0 QD1 LEU 95 - HB3 LEU 79 far 0 26 0 - 8.9-12.7 QD2 LEU 72 - HB3 LEU 79 far 0 23 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4282 from cnoeabs.peaks (7.46, 1.84, 41.41 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4283 from cnoeabs.peaks (4.15, 1.84, 41.41 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 125 - HB3 LEU 126 far 0 100 0 - 5.5-6.6 HA GLU 120 - HB3 LEU 126 far 0 93 0 - 6.0-8.1 HG1 THR 74 - HB3 LEU 126 far 0 81 0 - 6.8-8.5 HA LYS 76 - HB3 LEU 126 far 0 100 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (1.57, 1.84, 41.41 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 79 - HB3 LEU 126 far 4 85 5 - 4.7-8.7 HB2 LEU 79 - HB3 LEU 126 far 0 65 0 - 5.3-9.0 HG3 ARG 124 - HB3 LEU 126 far 0 99 0 - 6.2-8.1 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 8.6-12.7 HD2 LYS 85 - HB3 LEU 126 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4285 from cnoeabs.peaks (1.84, 1.84, 41.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 Peak 4286 from cnoeabs.peaks (1.46, 1.84, 41.41 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 100 0 - 8.5-10.7 HB3 LYS 123 - HB3 LEU 126 far 0 96 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4287 from cnoeabs.peaks (0.64, 1.84, 41.41 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.9-2.9 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 0 87 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 4288 from cnoeabs.peaks (0.79, 1.84, 41.41 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 THR 74 + HB3 LEU 126 OK 49 99 50 99 4.0-5.6 4304/3.1=39, ~9492=33...(26) QG1 VAL 80 - HB3 LEU 126 far 0 99 0 - 5.8-8.5 QD1 LEU 79 - HB3 LEU 126 far 0 98 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 4290 from cnoeabs.peaks (7.46, 1.46, 27.00 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + HG LEU 126 OK 100 100 100 100 1.7-3.7 7577=100, 7579/2.1=79...(20) H TYR 70 - HG LEU 126 far 0 60 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 4291 from cnoeabs.peaks (4.15, 1.46, 27.00 ppm; 4.27 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.8-3.8 4.3=100 HA3 GLY 125 + HG LEU 126 OK 58 100 60 96 4.4-7.0 3.6/7577=65, 3.0/9489=59...(9) HA GLU 120 + HG LEU 126 OK 32 93 50 68 3.7-6.9 4013=32, 4299/2.1=22...(9) HG1 THR 74 - HG LEU 126 far 8 81 10 - 4.9-7.9 HA LYS 76 - HG LEU 126 far 0 100 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 4292 from cnoeabs.peaks (1.57, 1.46, 27.00 ppm; 3.64 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 124 + HG LEU 126 OK 25 99 25 100 3.8-7.1 11072/2.1=56...(45) HB3 LEU 79 - HG LEU 126 far 4 85 5 - 4.0-9.1 HB2 LEU 79 - HG LEU 126 far 3 65 5 - 3.9-8.9 HD3 LYS 85 - HG LEU 126 far 0 99 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 4293 from cnoeabs.peaks (1.84, 1.46, 27.00 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 80 - HG LEU 126 far 0 76 0 - 6.1-9.4 HB3 LYS 76 - HG LEU 126 far 0 89 0 - 7.0-10.6 HG LEU 69 - HG LEU 126 far 0 85 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 4294 from cnoeabs.peaks (1.46, 1.46, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 Peak 4295 from cnoeabs.peaks (0.64, 1.46, 27.00 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 79 - HG LEU 126 far 0 87 0 - 5.3-9.4 Violated in 0 structures by 0.00 A. Peak 4296 from cnoeabs.peaks (0.79, 1.46, 27.00 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HG LEU 126 OK 89 99 90 100 2.0-4.7 4304/2.1=43, ~9492=35...(29) QD1 LEU 79 - HG LEU 126 far 0 98 0 - 5.5-9.8 QG1 VAL 80 - HG LEU 126 far 0 99 0 - 7.1-9.8 QD2 LEU 72 - HG LEU 126 far 0 60 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4298 from cnoeabs.peaks (7.46, 0.64, 24.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-3.8 7578=100, 7577/2.1=81...(21) H TYR 70 - QD1 LEU 126 far 0 60 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 4299 from cnoeabs.peaks (4.15, 0.64, 24.26 ppm; 3.48 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-4.1 4307/2.1=81, 4271=71...(20) HG1 THR 74 + QD1 LEU 126 OK 42 81 55 96 4.1-5.1 2.8/9492=52, 4.1/9493=38...(19) HA GLU 120 + QD1 LEU 126 OK 35 93 55 68 3.1-5.5 3.8/9494=24, 4013/2.1=18...(12) HA3 GLY 125 - QD1 LEU 126 far 5 100 5 - 4.3-6.4 HA LYS 76 - QD1 LEU 126 far 0 100 0 - 6.2-7.9 Violated in 8 structures by 0.03 A. Peak 4300 from cnoeabs.peaks (1.57, 0.64, 24.26 ppm; 3.26 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-3.2 3.1=100 HG3 ARG 124 + QD1 LEU 126 OK 59 99 60 100 3.5-4.5 1.8/10257=56, 11072=50...(37) HB3 LEU 79 - QD1 LEU 126 far 4 85 5 - 3.8-8.3 HB2 LEU 79 - QD1 LEU 126 far 0 65 0 - 4.2-7.2 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 8.0-11.4 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 8.5-11.4 HG3 ARG 109 - QD1 LEU 126 far 0 97 0 - 8.8-13.3 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 4301 from cnoeabs.peaks (1.84, 0.64, 24.26 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.9 3.1=100 HB VAL 80 - QD1 LEU 126 far 0 76 0 - 5.1-7.5 HB3 LYS 76 - QD1 LEU 126 far 0 89 0 - 5.8-7.2 HG LEU 69 - QD1 LEU 126 far 0 85 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 4302 from cnoeabs.peaks (1.46, 0.64, 24.26 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 6.7-8.8 HB2 LYS 76 - QD1 LEU 126 far 0 100 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 4303 from cnoeabs.peaks (0.64, 0.64, 24.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 4304 from cnoeabs.peaks (0.79, 0.64, 24.26 ppm; 2.53 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 96 99 100 96 1.8-3.1 4311=46, 2.1/9492=30...(30) QD1 LEU 79 - QD1 LEU 126 far 0 98 0 - 5.4-7.6 QG1 VAL 80 - QD1 LEU 126 far 0 99 0 - 6.0-7.9 QD2 LEU 72 - QD1 LEU 126 far 0 60 0 - 7.8-9.2 QD2 LEU 95 - QD1 LEU 126 far 0 95 0 - 9.6-12.3 QD1 LEU 95 - QD1 LEU 126 far 0 68 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (7.46, 0.79, 22.01 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: * H LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.7-3.8 7579=100, 7577/2.1=81...(19) H LEU 126 + QG2 THR 74 OK 22 92 30 80 4.1-5.9 7578/4304=35...(10) H TYR 70 - QG2 THR 74 far 0 50 0 - 5.0-5.4 HD1 TRP 88 - QD1 LEU 79 far 0 37 0 - 5.7-7.5 H TYR 70 - QD1 LEU 79 far 0 27 0 - 6.6-9.5 H TYR 70 - QD2 LEU 126 far 0 60 0 - 7.5-11.2 H LEU 126 - QG1 VAL 80 far 0 93 0 - 7.8-9.0 H LEU 126 - QD1 LEU 79 far 0 56 0 - 8.0-9.8 HD1 TRP 88 - QG1 VAL 80 far 0 67 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (4.15, 0.79, 22.01 ppm; 2.66 A): 2 out of 23 assignments used, quality = 0.99: * HA LEU 126 + QD2 LEU 126 OK 98 100 100 98 2.2-3.5 4272=72, 3.0/4308=34...(15) HG1 THR 74 + QG2 THR 74 OK 58 69 100 84 2.3-2.7 3.0=67, 8610/2196=26...(7) HA GLU 120 - QG2 THR 74 far 8 82 10 - 3.4-4.8 HA GLU 120 - QD2 LEU 126 poor 8 93 25 32 2.1-7.2 4299/2.1=10, 4013/2.1=8...(7) HA GLU 131 - QG1 VAL 80 far 0 91 0 - 3.7-4.8 HA3 GLY 125 - QD2 LEU 126 far 0 100 0 - 3.8-6.1 HG1 THR 74 - QD2 LEU 126 far 0 81 0 - 4.8-7.0 HA LEU 126 - QG2 THR 74 far 0 92 0 - 4.9-7.3 HA TRP 88 - QD1 LEU 79 far 0 38 0 - 5.9-8.4 HA GLU 120 - QD1 LEU 79 far 0 47 0 - 6.0-9.2 HA LYS 76 - QD2 LEU 126 far 0 100 0 - 6.5-9.6 HA3 GLY 125 - QG2 THR 74 far 0 91 0 - 6.6-8.6 HA GLU 131 - QD1 LEU 79 far 0 54 0 - 7.0-10.3 HA LEU 126 - QG1 VAL 80 far 0 93 0 - 7.2-8.7 HG1 THR 74 - QD1 LEU 79 far 0 38 0 - 7.4-9.5 HA LYS 76 - QG2 THR 74 far 0 92 0 - 7.5-7.7 HA LEU 126 - QD1 LEU 79 far 0 56 0 - 8.3-10.6 HA LYS 76 - QD1 LEU 79 far 0 55 0 - 9.0-10.6 HA PHE 38 - QG2 THR 74 far 0 71 0 - 9.0-10.9 HA GLU 120 - QG1 VAL 80 far 0 82 0 - 9.1-11.4 HA3 GLY 125 - QG1 VAL 80 far 0 91 0 - 9.2-11.2 HA TRP 88 - QG2 THR 74 far 0 69 0 - 9.2-9.8 HA LYS 76 - QG1 VAL 80 far 0 92 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (1.57, 0.79, 22.01 ppm; 3.11 A): 6 out of 32 assignments used, quality = 1.00: * HB2 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=97, 3.0/4307=53...(16) HG3 ARG 124 + QD2 LEU 126 OK 59 99 60 100 3.6-5.5 11072/2.1=40...(36) HB3 LEU 79 + QD1 LEU 79 OK 41 41 100 99 2.1-3.2 3.1=98, 3.0/2361=27...(8) HB2 LEU 79 + QD1 LEU 79 OK 29 30 100 99 2.1-3.2 3.1=98, 3.0/2361=27...(4) HG2 ARG 109 + QD1 LEU 79 OK 27 54 70 72 2.6-4.8 3.9/9271=24...(20) HG3 ARG 124 + QG2 THR 74 OK 24 89 35 78 2.7-5.1 1.8/11070=25, 10677=21...(11) HG3 ARG 109 - QD1 LEU 79 poor 17 51 50 67 2.5-5.3 3.9/9271=24, 10677=11...(16) HB3 LEU 79 - QD2 LEU 126 far 4 85 5 - 3.6-8.1 HB2 LEU 79 - QD2 LEU 126 far 3 65 5 - 3.4-8.3 HB2 LEU 126 - QG2 THR 74 far 0 92 0 - 4.0-6.0 HB2 LEU 79 - QG2 THR 74 far 0 55 0 - 4.4-5.3 HB3 LEU 79 - QG2 THR 74 far 0 73 0 - 4.7-6.3 HB3 LEU 79 - QG1 VAL 80 far 0 74 0 - 5.2-6.8 HB2 LEU 79 - QG1 VAL 80 far 0 55 0 - 5.6-6.8 HB2 LEU 126 - QG1 VAL 80 far 0 93 0 - 5.8-9.4 HB2 LEU 126 - QD1 LEU 79 far 0 56 0 - 6.2-10.0 HD2 LYS 85 - QG1 VAL 80 far 0 92 0 - 6.3-8.7 HD3 LYS 85 - QG1 VAL 80 far 0 91 0 - 6.4-8.7 HG3 ARG 109 - QG1 VAL 80 far 0 88 0 - 6.8-10.0 HG2 ARG 109 - QG1 VAL 80 far 0 91 0 - 6.9-9.0 HD3 LYS 85 - QD1 LEU 79 far 0 54 0 - 7.4-10.7 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 8.0-12.1 HD2 LYS 85 - QD1 LEU 79 far 0 55 0 - 8.2-10.7 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 8.2-12.4 HG3 ARG 124 - QD1 LEU 79 far 0 53 0 - 8.6-11.1 HD3 LYS 85 - QG2 THR 74 far 0 91 0 - 9.0-12.3 HG3 ARG 109 - QG2 THR 74 far 0 87 0 - 9.2-11.8 HB2 LEU 66 - QG2 THR 74 far 0 92 0 - 9.2-10.2 HG2 ARG 109 - QG2 THR 74 far 0 91 0 - 9.5-11.6 HD2 LYS 85 - QG2 THR 74 far 0 92 0 - 9.6-12.1 HG2 ARG 109 - QD2 LEU 126 far 0 99 0 - 9.7-14.4 HB2 LEU 66 - QD1 LEU 79 far 0 55 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4309 from cnoeabs.peaks (1.84, 0.79, 22.01 ppm; 3.45 A): 2 out of 19 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 HB VAL 80 + QG1 VAL 80 OK 65 65 100 100 2.1-2.1 2.1=100 HB3 LEU 126 - QG2 THR 74 far 9 92 10 - 4.0-5.6 HB VAL 80 - QD1 LEU 79 far 2 35 5 - 4.1-6.2 HG LEU 69 - QD1 LEU 79 far 0 41 0 - 4.5-7.7 HB VAL 80 - QD2 LEU 126 far 0 76 0 - 5.7-8.3 HB3 LEU 126 - QG1 VAL 80 far 0 93 0 - 5.8-8.5 HB3 LYS 76 - QD2 LEU 126 far 0 89 0 - 6.1-8.8 HB3 LYS 76 - QG2 THR 74 far 0 77 0 - 6.4-6.6 HG LEU 69 - QG2 THR 74 far 0 73 0 - 6.5-7.3 HB3 LYS 76 - QD1 LEU 79 far 0 44 0 - 6.5-8.3 HB3 LEU 126 - QD1 LEU 79 far 0 56 0 - 6.5-9.5 HB VAL 80 - QG2 THR 74 far 0 65 0 - 7.4-8.1 HB3 LYS 85 - QG1 VAL 80 far 0 69 0 - 7.7-8.8 HB3 LYS 76 - QG1 VAL 80 far 0 78 0 - 7.9-9.3 HB3 LYS 85 - QD1 LEU 79 far 0 38 0 - 8.3-10.5 HG LEU 69 - QD2 LEU 126 far 0 85 0 - 8.8-12.7 HB3 MET 68 - QG2 THR 74 far 0 77 0 - 9.0-9.4 HB3 MET 68 - QD1 LEU 79 far 0 44 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 4310 from cnoeabs.peaks (1.46, 0.79, 22.01 ppm; 3.04 A): 2 out of 19 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 126 + QG2 THR 74 OK 36 92 40 98 2.0-4.7 2.1/4304=36, 4296=31...(28) QB ALA 134 - QG1 VAL 80 far 4 79 5 - 3.9-4.6 HG LEU 126 - QD1 LEU 79 far 0 56 0 - 5.5-9.8 HB3 LYS 123 - QG2 THR 74 far 0 85 0 - 5.6-9.2 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 6.2-9.0 QB ALA 134 - QD1 LEU 79 far 0 45 0 - 6.5-8.9 HG LEU 126 - QG1 VAL 80 far 0 93 0 - 7.1-9.8 HB2 LYS 76 - QD2 LEU 126 far 0 100 0 - 7.1-9.8 HB3 LYS 114 - QD1 LEU 79 far 0 34 0 - 7.5-9.5 HB2 LYS 76 - QD1 LEU 79 far 0 54 0 - 7.7-9.4 HB2 LYS 76 - QG2 THR 74 far 0 91 0 - 7.8-8.0 HG3 LYS 86 - QG1 VAL 80 far 0 91 0 - 7.8-10.3 HB3 LEU 66 - QG2 THR 74 far 0 85 0 - 8.1-9.3 HG3 LYS 86 - QD1 LEU 79 far 0 54 0 - 8.4-10.4 HB3 LEU 66 - QD1 LEU 79 far 0 49 0 - 8.6-11.3 HB2 LYS 76 - QG1 VAL 80 far 0 91 0 - 8.7-9.8 HD3 LYS 114 - QD1 LEU 79 far 0 27 0 - 8.9-10.0 QB ALA 134 - QD2 LEU 126 far 0 90 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (0.64, 0.79, 22.01 ppm; 2.50 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 88 92 100 96 1.8-3.1 4304=49, 9492/2.1=29...(29) QD2 LEU 79 + QD1 LEU 79 OK 42 42 100 100 1.9-2.1 2.1=100 QD2 LEU 79 - QD2 LEU 126 far 0 87 0 - 4.0-8.5 QD2 LEU 79 - QG2 THR 74 far 0 75 0 - 4.9-5.9 QD2 LEU 79 - QG1 VAL 80 far 0 76 0 - 4.9-5.9 QD1 LEU 126 - QD1 LEU 79 far 0 56 0 - 5.4-7.6 QD1 LEU 126 - QG1 VAL 80 far 0 93 0 - 6.0-7.9 QD2 LEU 64 - QD1 LEU 79 far 0 54 0 - 6.4-9.1 QD2 LEU 64 - QG2 THR 74 far 0 91 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 4312 from cnoeabs.peaks (0.79, 0.79, 22.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 QG1 VAL 80 + QG1 VAL 80 OK 91 91 - 100 QG2 THR 74 + QG2 THR 74 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 52 52 - 100 Peak 4315 from cnoeabs.peaks (4.72, 4.72, 57.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 127 + HA SER 127 OK 100 100 - 100 Peak 4316 from cnoeabs.peaks (3.84, 4.72, 57.07 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HA SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4317 from cnoeabs.peaks (3.99, 4.72, 57.07 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 122 - HA SER 127 far 0 97 0 - 9.9-11.9 HA MET 113 - HA SER 127 far 0 97 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4318 from cnoeabs.peaks (8.30, 4.72, 57.07 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HA SER 127 OK 100 100 100 100 2.2-2.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 4320 from cnoeabs.peaks (4.72, 3.84, 64.70 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB2 SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 117 - HB2 SER 127 far 0 60 0 - 5.9-11.2 Violated in 0 structures by 0.00 A. Peak 4321 from cnoeabs.peaks (3.84, 3.84, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HB2 SER 127 OK 100 100 - 100 Peak 4322 from cnoeabs.peaks (3.99, 3.84, 64.70 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 127 + HB2 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 113 - HB2 SER 127 far 0 97 0 - 8.1-12.8 HA GLU 122 - HB2 SER 127 far 0 97 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 4323 from cnoeabs.peaks (8.30, 3.84, 64.70 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB2 SER 127 OK 100 100 100 100 1.9-3.7 7596=100, 7597/1.8=98...(9) Violated in 0 structures by 0.00 A. Peak 4325 from cnoeabs.peaks (4.72, 3.99, 64.70 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 117 - HB3 SER 127 far 0 60 0 - 5.3-10.7 HA LEU 116 - HB3 SER 127 far 0 98 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 4326 from cnoeabs.peaks (3.84, 3.99, 64.70 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 118 - HB3 SER 127 far 0 93 0 - 8.4-13.8 HA GLN 133 - HB3 SER 127 far 0 97 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4327 from cnoeabs.peaks (3.99, 3.99, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HB3 SER 127 OK 100 100 - 100 Peak 4328 from cnoeabs.peaks (8.30, 3.99, 64.70 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB3 SER 127 OK 100 100 100 100 1.9-3.5 7597=100, 7596/1.8=89...(7) Violated in 0 structures by 0.00 A. Peak 4329 from cnoeabs.peaks (8.30, 5.26, 50.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HA ASN 128 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4330 from cnoeabs.peaks (5.26, 5.26, 50.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HA ASN 128 OK 100 100 - 100 Peak 4331 from cnoeabs.peaks (2.79, 5.26, 50.43 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HA ASN 128 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 68 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 4332 from cnoeabs.peaks (2.99, 5.26, 50.43 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HA ASN 128 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4333 from cnoeabs.peaks (7.72, 5.26, 50.43 ppm; 5.27 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HA ASN 128 OK 100 100 100 100 4.3-4.6 4.6=100 H LEU 132 + HA ASN 128 OK 93 99 100 94 5.1-5.7 10403/4.8=66...(7) H ALA 134 - HA ASN 128 far 0 65 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 4335 from cnoeabs.peaks (8.30, 2.79, 39.64 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.9-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 4336 from cnoeabs.peaks (5.26, 2.79, 39.64 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4337 from cnoeabs.peaks (2.79, 2.79, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 128 + HB2 ASN 128 OK 100 100 - 100 Peak 4338 from cnoeabs.peaks (2.99, 2.79, 39.64 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB2 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4339 from cnoeabs.peaks (7.72, 2.79, 39.64 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.1-3.2 7606=100, 1.7/7612=77...(16) H LEU 132 + HB2 ASN 128 OK 34 99 45 76 3.6-5.9 7659/10359=21...(11) H ALA 134 - HB2 ASN 128 far 0 65 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (7.00, 2.79, 39.64 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HB2 ASN 128 OK 100 100 100 100 3.4-3.9 3.4=100 HD22 ASN 130 - HB2 ASN 128 far 0 100 0 - 6.2-7.8 Violated in 2 structures by 0.02 A. Peak 4341 from cnoeabs.peaks (8.30, 2.99, 39.64 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB3 ASN 128 OK 100 100 100 100 3.1-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 4342 from cnoeabs.peaks (5.26, 2.99, 39.64 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4343 from cnoeabs.peaks (2.79, 2.99, 39.64 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HB3 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 130 - HB3 ASN 128 far 3 68 5 - 3.1-5.6 Violated in 0 structures by 0.00 A. Peak 4344 from cnoeabs.peaks (2.99, 2.99, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB3 ASN 128 OK 100 100 - 100 Peak 4345 from cnoeabs.peaks (7.72, 2.99, 39.64 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.1-3.4 3.4=100 H LEU 132 - HB3 ASN 128 poor 20 99 20 - 3.9-6.0 H ALA 134 - HB3 ASN 128 far 0 65 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 4346 from cnoeabs.peaks (7.00, 2.99, 39.64 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HB3 ASN 128 OK 100 100 100 100 3.4-4.0 3.4=100 HD22 ASN 130 - HB3 ASN 128 far 0 100 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 4347 from cnoeabs.peaks (5.26, 3.92, 50.80 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.3-2.6 3.8=84, 9528/2.3=49...(36) Violated in 0 structures by 0.00 A. Peak 4348 from cnoeabs.peaks (3.92, 5.26, 50.43 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.6 4347=86, 1.8/4349=64...(36) HD3 PRO 129 + HA ASN 128 OK 83 83 100 100 2.3-2.6 3.8=72, 1.8/4347=66...(34) Violated in 0 structures by 0.00 A. Peak 4349 from cnoeabs.peaks (5.26, 3.94, 50.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.3-2.6 3.8=89, 3.0/9525=54...(36) Violated in 0 structures by 0.00 A. Peak 4350 from cnoeabs.peaks (3.94, 5.26, 50.43 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.6 4349=86, 1.8/4347=68...(34) HD2 PRO 129 + HA ASN 128 OK 83 83 100 100 2.3-2.6 3.8=76, 1.8/4349=66...(36) Violated in 0 structures by 0.00 A. Peak 4351 from cnoeabs.peaks (4.61, 3.92, 50.80 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4352 from cnoeabs.peaks (2.08, 3.92, 50.80 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD2 PRO 129 far 0 97 0 - 6.6-8.8 HG2 GLU 122 - HD2 PRO 129 far 0 100 0 - 8.7-12.5 HG2 PRO 118 - HD2 PRO 129 far 0 97 0 - 9.3-12.8 HD2 ARG 49 - HD2 PRO 129 far 0 99 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 4353 from cnoeabs.peaks (2.59, 3.92, 50.80 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 87 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 4354 from cnoeabs.peaks (2.17, 3.92, 50.80 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 113 - HD2 PRO 129 far 0 87 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 4355 from cnoeabs.peaks (2.26, 3.92, 50.80 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 7.0-9.3 HB3 MET 113 - HD2 PRO 129 far 0 99 0 - 8.8-13.2 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 4356 from cnoeabs.peaks (3.92, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 129 + HD2 PRO 129 OK 100 100 - 100 Peak 4357 from cnoeabs.peaks (3.94, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HD2 PRO 129 + HD2 PRO 129 OK 83 83 - 100 Reference assignment not found: HD3 PRO 129 - HD2 PRO 129 Peak 4359 from cnoeabs.peaks (4.61, 3.94, 50.80 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4360 from cnoeabs.peaks (2.08, 3.94, 50.80 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD3 PRO 129 far 0 97 0 - 6.5-8.4 HG2 GLU 122 - HD3 PRO 129 far 0 100 0 - 9.6-12.9 HG2 PRO 118 - HD3 PRO 129 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (2.59, 3.94, 50.80 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 0 87 0 - 6.0-11.5 Violated in 0 structures by 0.00 A. Peak 4362 from cnoeabs.peaks (2.17, 3.94, 50.80 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4363 from cnoeabs.peaks (2.26, 3.94, 50.80 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 131 - HD3 PRO 129 far 0 97 0 - 6.6-9.6 HG2 MET 113 - HD3 PRO 129 far 0 96 0 - 9.8-12.9 HB3 MET 113 - HD3 PRO 129 far 0 99 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 4364 from cnoeabs.peaks (3.92, 3.94, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HD3 PRO 129 + HD3 PRO 129 OK 83 83 - 100 Reference assignment not found: HD2 PRO 129 - HD3 PRO 129 Peak 4365 from cnoeabs.peaks (3.94, 3.94, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 129 + HD3 PRO 129 OK 100 100 - 100 Peak 4367 from cnoeabs.peaks (4.61, 4.61, 65.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HA PRO 129 OK 100 100 - 100 Peak 4368 from cnoeabs.peaks (2.08, 4.61, 65.40 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 129 + HA PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 131 - HA PRO 129 far 0 97 0 - 6.3-7.7 HG2 PRO 118 - HA PRO 129 far 0 97 0 - 8.9-10.8 HD2 ARG 49 - HA PRO 129 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 4369 from cnoeabs.peaks (2.59, 4.61, 65.40 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HA PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HA PRO 129 far 0 87 0 - 5.5-11.5 Violated in 0 structures by 0.00 A. Peak 4370 from cnoeabs.peaks (2.17, 4.61, 65.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HA PRO 129 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 MET 113 - HA PRO 129 far 0 87 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (2.26, 4.61, 65.40 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 MET 113 - HA PRO 129 far 0 99 0 - 5.9-9.1 HG2 GLU 131 - HA PRO 129 far 0 97 0 - 6.1-8.5 HG2 MET 113 - HA PRO 129 far 0 96 0 - 6.4-9.1 Violated in 20 structures by 0.00 A. Peak 4372 from cnoeabs.peaks (3.92, 4.61, 65.40 ppm; 6.13 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 129 + HA PRO 129 OK 83 83 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (3.94, 4.61, 65.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 129 + HA PRO 129 OK 83 83 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4375 from cnoeabs.peaks (4.61, 2.08, 31.98 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4376 from cnoeabs.peaks (2.08, 2.08, 31.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HB2 PRO 129 OK 100 100 - 100 HB3 LYS 36 + HB3 LYS 36 OK 66 66 - 100 Peak 4377 from cnoeabs.peaks (2.59, 2.08, 31.98 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 120 - HB2 PRO 129 far 0 87 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 4378 from cnoeabs.peaks (2.17, 2.08, 31.98 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HG LEU 29 - HB3 LYS 36 far 0 58 0 - 6.6-9.2 HB2 MET 113 - HB2 PRO 129 far 0 87 0 - 7.8-11.3 HB2 GLN 25 - HB3 LYS 36 far 0 71 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 4379 from cnoeabs.peaks (2.26, 2.08, 31.98 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 6.8-10.4 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 7.4-11.1 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 4380 from cnoeabs.peaks (3.92, 2.08, 31.98 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 83 83 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 58 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4381 from cnoeabs.peaks (3.94, 2.08, 31.98 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 83 83 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 76 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4382 from cnoeabs.peaks (8.68, 2.08, 31.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB2 PRO 129 OK 100 100 100 100 3.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 4383 from cnoeabs.peaks (4.61, 2.59, 31.98 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4384 from cnoeabs.peaks (2.08, 2.59, 31.98 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HB3 PRO 129 far 0 97 0 - 7.9-9.7 HD2 ARG 49 - HB3 PRO 129 far 0 99 0 - 8.1-11.1 HB2 GLU 131 - HB3 PRO 129 far 0 97 0 - 8.2-9.5 HG2 GLU 122 - HB3 PRO 129 far 0 100 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 4385 from cnoeabs.peaks (2.59, 2.59, 31.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HB3 PRO 129 OK 100 100 - 100 Peak 4386 from cnoeabs.peaks (2.17, 2.59, 31.98 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HB3 PRO 129 far 0 87 0 - 7.1-10.8 Violated in 0 structures by 0.00 A. Peak 4387 from cnoeabs.peaks (2.26, 2.59, 31.98 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 6.3-10.1 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 7.1-10.5 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4388 from cnoeabs.peaks (3.92, 2.59, 31.98 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4389 from cnoeabs.peaks (3.94, 2.59, 31.98 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4390 from cnoeabs.peaks (8.68, 2.59, 31.98 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB3 PRO 129 OK 100 100 100 100 4.0-4.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (4.61, 2.17, 27.79 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.99: * HA PRO 129 + HG2 PRO 129 OK 99 100 100 99 4.0-4.0 3.8=96, 3.6/7619=40...(5) HA LEU 87 + HB3 LYS 86 OK 21 31 75 90 4.4-5.7 3.0/6993=46, ~6992=35...(8) Violated in 6 structures by 0.03 A. Peak 4392 from cnoeabs.peaks (2.08, 2.17, 27.79 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 131 - HG2 PRO 129 far 0 97 0 - 8.6-10.0 HB3 GLU 142 - HB3 LYS 86 far 0 48 0 - 8.8-12.8 HG2 GLU 122 - HG2 PRO 129 far 0 100 0 - 8.8-12.2 HD2 ARG 49 - HG2 PRO 129 far 0 99 0 - 8.8-11.9 HG2 PRO 118 - HG2 PRO 129 far 0 97 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4393 from cnoeabs.peaks (2.59, 2.17, 27.79 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HG2 PRO 129 far 0 87 0 - 7.3-12.5 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (2.17, 2.17, 27.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG2 PRO 129 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 65 65 - 100 Peak 4395 from cnoeabs.peaks (2.26, 2.17, 27.79 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: * HG3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HB3 LYS 86 far 0 61 0 - 6.7-9.7 HG3 GLU 90 - HB3 LYS 86 far 0 64 0 - 7.5-10.2 HG3 GLU 142 - HB3 LYS 86 far 0 60 0 - 8.6-13.0 HB3 MET 113 - HG2 PRO 129 far 0 99 0 - 8.6-12.5 HG3 GLU 81 - HB3 LYS 86 far 0 41 0 - 9.0-12.2 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 9.0-10.7 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (3.92, 2.17, 27.79 ppm; 3.85 A): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4397 from cnoeabs.peaks (3.94, 2.17, 27.79 ppm; 3.87 A): 3 out of 4 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 2.2-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 4399 from cnoeabs.peaks (4.61, 2.26, 27.79 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4400 from cnoeabs.peaks (2.08, 2.26, 27.79 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 131 - HG3 PRO 129 far 0 97 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 4401 from cnoeabs.peaks (2.59, 2.26, 27.79 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLU 120 - HG3 PRO 129 far 0 87 0 - 8.3-13.4 Violated in 0 structures by 0.00 A. Peak 4402 from cnoeabs.peaks (2.17, 2.26, 27.79 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HG3 PRO 129 far 0 87 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 4403 from cnoeabs.peaks (2.26, 2.26, 27.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 129 + HG3 PRO 129 OK 100 100 - 100 Peak 4404 from cnoeabs.peaks (3.92, 2.26, 27.79 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 83 83 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4405 from cnoeabs.peaks (3.94, 2.26, 27.79 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 83 83 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4407 from cnoeabs.peaks (8.68, 4.57, 55.90 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HA ASN 130 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4408 from cnoeabs.peaks (4.57, 4.57, 55.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HA ASN 130 OK 100 100 - 100 Peak 4409 from cnoeabs.peaks (2.82, 4.57, 55.90 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HA ASN 130 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 68 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (2.94, 4.57, 55.90 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + HA ASN 130 OK 99 100 100 99 2.5-2.9 3.0=81, 1.8/4418=60...(14) Violated in 17 structures by 0.08 A. Peak 4414 from cnoeabs.peaks (8.04, 4.57, 55.90 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA ASN 130 OK 100 100 100 100 3.6-4.0 7674=100, 7671/7658=50...(10) Violated in 4 structures by 0.02 A. Peak 4415 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLN 133 + HA ASN 130 OK 88 100 100 88 3.6-4.6 4.0/7674=48, 4529=45...(5) * HB2 GLN 133 + HA ASN 130 OK 88 100 100 88 3.6-4.7 4.0/7674=48, 4529=45...(4) Violated in 0 structures by 0.00 A. Peak 4416 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLN 133 + HA ASN 130 OK 88 100 100 88 3.6-4.6 4.0/7674=48, 4529=45...(5) HB2 GLN 133 + HA ASN 130 OK 88 100 100 88 3.6-4.7 4.0/7674=48, 4529=45...(4) Violated in 0 structures by 0.00 A. Peak 4417 from cnoeabs.peaks (8.68, 2.82, 37.39 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.3-3.4 7625/1.8=82, 4.0=69...(17) Violated in 0 structures by 0.00 A. Peak 4418 from cnoeabs.peaks (4.57, 2.82, 37.39 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.8-3.0 3.0=99, 4410/1.8=75...(17) Violated in 2 structures by 0.00 A. Peak 4419 from cnoeabs.peaks (2.82, 2.82, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 130 + HB2 ASN 130 OK 100 100 - 100 Peak 4420 from cnoeabs.peaks (2.94, 2.82, 37.39 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB2 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4421 from cnoeabs.peaks (7.64, 2.82, 37.39 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HB2 ASN 130 OK 100 100 100 100 3.0-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 4422 from cnoeabs.peaks (7.00, 2.82, 37.39 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + HB2 ASN 130 OK 100 100 100 100 3.8-4.1 3.4=100 HD22 ASN 128 - HB2 ASN 130 far 0 100 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 4423 from cnoeabs.peaks (8.18, 2.82, 37.39 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB2 ASN 130 OK 100 100 100 100 2.3-2.9 7646/1.8=80, 3.6/4418=62...(12) Violated in 0 structures by 0.00 A. Peak 4424 from cnoeabs.peaks (8.68, 2.94, 37.39 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.1-3.6 7625=100, 4417/1.8=74...(17) Violated in 3 structures by 0.00 A. Peak 4425 from cnoeabs.peaks (4.57, 2.94, 37.39 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4426 from cnoeabs.peaks (2.82, 2.94, 37.39 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HB3 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 128 - HB3 ASN 130 poor 5 68 35 20 3.0-6.2 7624/7625=10...(3) Violated in 0 structures by 0.00 A. Peak 4427 from cnoeabs.peaks (2.94, 2.94, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB3 ASN 130 OK 100 100 - 100 Peak 4428 from cnoeabs.peaks (7.64, 2.94, 37.39 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.1-2.5 3.4=100 Violated in 0 structures by 0.00 A. Peak 4429 from cnoeabs.peaks (7.00, 2.94, 37.39 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + HB3 ASN 130 OK 100 100 100 100 3.4-3.6 3.4=100 HD22 ASN 128 - HB3 ASN 130 far 0 100 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 4430 from cnoeabs.peaks (8.18, 2.94, 37.39 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB3 ASN 130 OK 100 100 100 100 2.7-3.2 7646=100, 4423/1.8=77...(13) Violated in 0 structures by 0.00 A. Peak 4431 from cnoeabs.peaks (8.18, 4.14, 58.26 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HA GLU 131 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4432 from cnoeabs.peaks (4.14, 4.14, 58.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + HA GLU 131 OK 100 100 - 100 Peak 4433 from cnoeabs.peaks (2.09, 4.14, 58.26 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 97 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 4434 from cnoeabs.peaks (2.45, 4.14, 58.26 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.6-2.9 3.0=100 HG3 GLU 131 + HA GLU 131 OK 96 96 100 100 2.0-3.8 4462=91, 1.8/4435=79...(22) Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (2.27, 4.14, 58.26 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.6 1.8/4462=63, 4455=59...(17) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 7.4-7.9 HG3 GLU 81 - HA GLU 131 far 0 95 0 - 9.4-12.7 Violated in 15 structures by 0.10 A. Peak 4436 from cnoeabs.peaks (2.44, 4.14, 58.26 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.8 4462=98, 1.8/4435=79...(22) HB3 GLU 131 + HA GLU 131 OK 96 96 100 100 2.6-2.9 3.0=100 HG3 GLN 133 - HA GLU 131 far 0 81 0 - 6.6-7.6 HG2 GLN 133 - HA GLU 131 far 0 83 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 4437 from cnoeabs.peaks (7.73, 4.14, 58.26 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + HA GLU 131 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 128 + HA GLU 131 OK 88 99 90 99 4.2-6.6 10373/3.0=40...(23) Violated in 0 structures by 0.00 A. Peak 4438 from cnoeabs.peaks (7.69, 4.14, 58.26 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA GLU 131 OK 100 100 100 100 3.3-3.5 7711=100, 4575/4574=91...(17) HD21 ASN 128 + HA GLU 131 OK 58 65 90 98 4.2-6.6 ~10374=35, ~9512=33...(23) Violated in 0 structures by 0.00 A. Peak 4439 from cnoeabs.peaks (1.48, 4.14, 58.26 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA GLU 131 OK 100 100 100 100 2.2-2.8 4574=100, 7723/7711=43...(10) Violated in 0 structures by 0.00 A. Peak 4440 from cnoeabs.peaks (8.18, 2.09, 30.00 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 131 + HB2 GLU 131 OK 100 100 100 100 3.2-3.5 7650=100, 4447/1.8=61...(27) H GLU 142 + HB3 GLU 142 OK 82 82 100 100 3.4-3.6 7859=94, 7858/1.8=87...(14) H ARG 141 - HB3 GLU 142 far 0 70 0 - 5.9-6.7 H MET 11 - HB3 LYS 61 far 0 47 0 - 8.1-29.3 Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (4.14, 2.09, 30.00 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 145 - HB3 GLU 142 far 0 68 0 - 6.3-11.7 HB2 SER 44 - HB VAL 53 far 0 54 0 - 8.1-10.4 HB3 SER 44 - HB VAL 53 far 0 54 0 - 8.4-10.7 HA LEU 126 - HB2 GLU 131 far 0 99 0 - 9.0-11.4 HA LEU 64 - HB3 LYS 61 far 0 40 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 4442 from cnoeabs.peaks (2.09, 2.09, 30.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HB2 GLU 131 OK 100 100 - 100 HB3 GLU 142 + HB3 GLU 142 OK 80 80 - 100 HB3 LYS 61 + HB3 LYS 61 OK 66 66 - 100 HB VAL 53 + HB VAL 53 OK 62 62 - 100 Peak 4443 from cnoeabs.peaks (2.45, 2.09, 30.00 ppm; 2.99 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 131 + HB2 GLU 131 OK 96 96 100 100 2.8-3.0 2.9=100 HG2 MET 11 - HB3 LYS 61 far 0 66 0 - 4.8-25.7 HG2 GLN 47 - HB VAL 53 far 0 35 0 - 6.6-9.0 HG3 GLN 47 - HB VAL 53 far 0 35 0 - 6.8-9.3 HG2 MET 11 - HB VAL 53 far 0 60 0 - 8.4-29.6 Violated in 0 structures by 0.00 A. Peak 4444 from cnoeabs.peaks (2.27, 2.09, 30.00 ppm; 2.91 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 99 100 100 99 2.4-2.8 2.9=99 HG3 GLU 142 + HB3 GLU 142 OK 85 85 100 100 2.7-3.0 3.0=91, 1.8/4855=68...(21) HG3 GLN 62 - HB3 LYS 61 far 9 60 15 - 2.9-7.2 HG2 GLN 62 - HB3 LYS 61 far 0 64 0 - 4.1-5.9 HG3 GLU 81 - HB2 GLU 131 far 0 95 0 - 6.7-10.4 HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 7.6-8.8 HG2 GLU 120 - HB2 GLU 131 far 0 71 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 4445 from cnoeabs.peaks (2.44, 2.09, 30.00 ppm; 3.36 A): 3 out of 9 assignments used, quality = 1.00: * HG3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 GLU 131 + HB2 GLU 131 OK 96 96 100 100 1.8-1.8 1.8=100 QE MET 46 + HB VAL 53 OK 41 42 100 97 3.4-4.2 10699/2.1=47, 10489=42...(17) HG2 MET 11 - HB3 LYS 61 far 0 74 0 - 4.8-25.7 HG2 GLN 47 - HB VAL 53 far 0 56 0 - 6.6-9.0 HG3 GLN 47 - HB VAL 53 far 0 56 0 - 6.8-9.3 HG2 MET 11 - HB VAL 53 far 0 68 0 - 8.4-29.6 HG3 GLN 133 - HB2 GLU 131 far 0 81 0 - 8.6-9.4 HG2 GLN 133 - HB2 GLU 131 far 0 83 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 4446 from cnoeabs.peaks (7.73, 2.09, 30.00 ppm; 4.49 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 132 + HB2 GLU 131 OK 100 100 100 100 3.0-4.1 7661=100, 7659/7650=80...(16) HD21 ASN 128 + HB2 GLU 131 OK 89 99 90 100 3.3-5.8 1.7/9512=64, 9514/2.9=58...(28) H GLN 62 + HB3 LYS 61 OK 73 74 100 99 3.7-4.5 4.6=92, 8294/8275=24...(14) H SER 100 - HB3 LYS 61 far 0 74 0 - 8.4-14.2 Violated in 0 structures by 0.00 A. Peak 4447 from cnoeabs.peaks (8.18, 2.45, 30.00 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.1-2.3 4.0=97, 7650/1.8=87...(27) Violated in 0 structures by 0.00 A. Peak 4448 from cnoeabs.peaks (4.14, 2.45, 30.00 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 99 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 4449 from cnoeabs.peaks (2.09, 2.45, 30.00 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HB3 GLU 131 far 0 97 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 4450 from cnoeabs.peaks (2.45, 2.45, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 131 + HB3 GLU 131 OK 100 100 - 100 Peak 4451 from cnoeabs.peaks (2.27, 2.45, 30.00 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 129 - HB3 GLU 131 far 0 97 0 - 6.3-7.4 HG3 GLU 81 - HB3 GLU 131 far 0 95 0 - 7.7-11.3 HG2 GLU 120 - HB3 GLU 131 far 0 71 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 4452 from cnoeabs.peaks (2.44, 2.45, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HB3 GLU 131 + HB3 GLU 131 OK 96 96 - 100 Reference assignment not found: HG3 GLU 131 - HB3 GLU 131 Peak 4453 from cnoeabs.peaks (7.73, 2.45, 30.00 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB3 GLU 131 OK 100 100 100 100 3.1-3.8 7661/1.8=92, 7662=81...(20) HD21 ASN 128 + HB3 GLU 131 OK 99 99 100 100 1.9-4.2 9514/2.9=53, 1.7/9510=51...(33) Violated in 0 structures by 0.00 A. Peak 4454 from cnoeabs.peaks (8.18, 2.27, 36.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.4-4.5 7652=100, 4461/1.8=91...(21) H GLU 142 + HG3 GLU 142 OK 84 84 100 100 1.9-3.7 7861=98, 7860/1.8=87...(13) H ARG 141 - HG3 GLU 142 poor 15 72 45 46 4.3-6.9 4.6/7861=46 Violated in 0 structures by 0.00 A. Peak 4455 from cnoeabs.peaks (4.14, 2.27, 36.81 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.0-3.6 4435=100, 4462/1.8=68...(17) HA LYS 76 + HG3 GLU 75 OK 47 65 75 98 3.9-4.5 8646/1.8=53, 3.0/6810=33...(19) HG1 THR 74 - HG3 GLU 75 far 2 38 5 - 4.4-5.5 HA ARG 145 - HG3 GLU 142 far 0 70 0 - 6.8-13.4 HA TRP 88 - HG3 GLU 75 far 0 38 0 - 8.1-9.1 HA LEU 126 - HG2 GLU 131 far 0 99 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 4456 from cnoeabs.peaks (2.09, 2.27, 36.81 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 GLU 142 + HG3 GLU 142 OK 82 82 100 100 2.7-3.0 3.0=100 HB2 PRO 129 - HG2 GLU 131 far 0 97 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 4457 from cnoeabs.peaks (2.45, 2.27, 36.81 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 131 + HG2 GLU 131 OK 96 96 100 100 1.8-1.8 1.8=100 HG2 MET 68 - HG3 GLU 75 far 0 45 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4458 from cnoeabs.peaks (2.27, 2.27, 36.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 131 + HG2 GLU 131 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 87 87 - 100 HG3 GLU 75 + HG3 GLU 75 OK 58 58 - 100 Peak 4459 from cnoeabs.peaks (2.44, 2.27, 36.81 ppm; 2.71 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 131 + HG2 GLU 131 OK 94 96 100 99 2.2-3.0 2.9=80, 3.0/4435=34...(20) HG3 GLN 133 - HG2 GLU 131 far 0 81 0 - 8.6-11.0 HG2 GLN 133 - HG2 GLU 131 far 0 83 0 - 9.0-11.1 HG2 MET 68 - HG3 GLU 75 far 0 63 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4460 from cnoeabs.peaks (7.73, 2.27, 36.81 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 132 + HG2 GLU 131 OK 100 100 100 100 2.9-5.3 7663=100, 7659/7652=84...(19) HD21 ASN 128 + HG2 GLU 131 OK 99 99 100 100 2.1-4.6 1.7/9511=81, 9514=77...(25) H GLU 90 - HG3 GLU 75 far 0 36 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 4461 from cnoeabs.peaks (8.18, 2.44, 36.81 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.7-3.8 7652/1.8=74, 7650/2.9=54...(22) Violated in 13 structures by 0.06 A. Peak 4462 from cnoeabs.peaks (4.14, 2.44, 36.81 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.0-3.8 4435/1.8=80, 4.2=65...(23) HA LEU 126 - HG3 GLU 131 far 0 99 0 - 8.5-12.4 HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.1-14.2 Violated in 5 structures by 0.04 A. Peak 4463 from cnoeabs.peaks (2.09, 2.44, 36.81 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.8-3.0 2.9=100 HB2 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 4464 from cnoeabs.peaks (2.45, 2.44, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HG3 GLU 131 + HG3 GLU 131 OK 96 96 - 100 Reference assignment not found: HB3 GLU 131 - HG3 GLU 131 Peak 4465 from cnoeabs.peaks (2.27, 2.44, 36.81 ppm; 2.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.5-8.8 HG2 GLU 120 - HG3 GLU 131 far 0 71 0 - 7.7-15.8 HG3 GLU 81 - HG3 GLU 131 far 0 95 0 - 8.4-12.4 HG2 MET 113 - HG3 GLU 131 far 0 76 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 4466 from cnoeabs.peaks (2.44, 2.44, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 131 + HG3 GLU 131 OK 100 100 - 100 Peak 4467 from cnoeabs.peaks (7.73, 2.44, 36.81 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.97: HD21 ASN 128 + HG3 GLU 131 OK 89 99 90 100 2.1-5.9 1.7/10401=61...(29) * H LEU 132 + HG3 GLU 131 OK 75 100 75 100 2.3-5.2 7663/1.8=76...(19) Violated in 2 structures by 0.05 A. Peak 4468 from cnoeabs.peaks (7.73, 4.08, 57.69 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 132 + HA LEU 132 OK 100 100 100 100 2.8-2.8 2.8=100 HD21 ASN 128 - HA LEU 132 far 0 99 0 - 6.7-8.8 H GLN 62 - HA LEU 26 far 0 77 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 4469 from cnoeabs.peaks (4.08, 4.08, 57.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 132 + HA LEU 132 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 76 76 - 100 HA LYS 34 + HA LYS 34 OK 70 70 - 100 Peak 4470 from cnoeabs.peaks (1.26, 4.08, 57.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.2-2.3 2.9=100 HG13 ILE 58 - HA LEU 26 far 0 39 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 4471 from cnoeabs.peaks (1.92, 4.08, 57.69 ppm; 3.39 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 2.9-3.0 2.9=100 HB ILE 136 - HA LEU 132 far 0 96 0 - 6.1-6.6 HG13 ILE 83 - HA LEU 132 far 0 97 0 - 6.2-7.3 HB2 LYS 24 - HA LEU 26 far 0 50 0 - 7.6-8.1 QE MET 68 - HA LEU 26 far 0 63 0 - 8.1-10.0 HB3 LEU 69 - HA LEU 26 far 0 59 0 - 8.6-11.5 HB2 GLN 62 - HA LEU 26 far 0 77 0 - 8.8-12.0 QE MET 68 - HA LYS 34 far 0 56 0 - 9.5-11.8 HB2 MET 59 - HA LEU 26 far 0 76 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 4472 from cnoeabs.peaks (1.38, 4.08, 57.69 ppm; 3.85 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 132 + HA LEU 132 OK 100 100 100 100 3.4-3.7 3.7=100 HB2 ARG 35 - HA LYS 34 far 0 39 0 - 5.4-6.1 HB3 LEU 39 - HA LEU 26 far 0 77 0 - 5.5-7.3 HB2 ARG 35 - HA LEU 26 far 0 44 0 - 6.2-7.7 HB2 ARG 109 - HA LEU 132 far 0 100 0 - 7.2-10.6 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 7.5-9.5 HB VAL 82 - HA LEU 132 far 0 99 0 - 8.0-8.8 HB2 LEU 69 - HA LEU 26 far 0 76 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 4473 from cnoeabs.peaks (0.40, 4.08, 57.69 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HA LEU 132 OK 100 100 100 100 3.9-4.0 3.8=100 QG2 VAL 82 - HA LEU 132 far 0 73 0 - 8.2-9.0 Violated in 20 structures by 0.10 A. Peak 4474 from cnoeabs.peaks (0.59, 4.08, 57.69 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 132 + HA LEU 132 OK 100 100 100 100 2.2-2.5 4511=100, 2.1/4503=51...(19) QD1 ILE 56 - HA LEU 26 far 4 72 5 - 3.6-6.1 QD1 LEU 66 - HA LEU 26 far 0 71 0 - 6.3-7.7 QD1 ILE 58 - HA LEU 26 far 0 39 0 - 6.7-8.6 QG2 ILE 58 - HA LEU 26 far 0 73 0 - 8.5-10.7 QG1 VAL 71 - HA LYS 34 far 0 69 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 4475 from cnoeabs.peaks (8.04, 4.08, 57.69 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA LEU 132 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4476 from cnoeabs.peaks (7.85, 4.08, 57.69 ppm; 4.41 A): 3 out of 4 assignments used, quality = 1.00: * H ALA 135 + HA LEU 132 OK 100 100 100 100 3.2-3.5 7728=100, 4587/4586=87...(17) H LEU 26 + HA LEU 26 OK 48 48 100 100 2.7-2.9 2.9=100 H PHE 38 + HA LYS 34 OK 42 51 100 82 3.2-3.8 4.6/10766=27...(11) H PHE 38 - HA LEU 26 far 0 57 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4477 from cnoeabs.peaks (1.52, 4.08, 57.69 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * QB ALA 135 + HA LEU 132 OK 100 100 100 100 2.4-3.0 4586=100, 9628/4511=53...(14) HG2 LYS 34 + HA LYS 34 OK 44 44 100 99 2.9-4.0 4.0=55, 6166/3.0=39...(29) HB2 LEU 29 - HA LEU 26 far 8 77 10 - 2.5-5.4 HB3 LEU 79 - HA LEU 132 far 0 65 0 - 5.1-7.3 HG3 PRO 57 - HA LEU 26 far 0 76 0 - 7.9-11.4 HG3 LYS 85 - HA LEU 132 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4478 from cnoeabs.peaks (7.73, 1.26, 40.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.8-3.1 3.6=100 HD21 ASN 128 - HB2 LEU 132 far 0 99 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 4479 from cnoeabs.peaks (4.08, 1.26, 40.13 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-2.3 2.9=100 HD3 PRO 118 - HB2 LEU 132 far 0 96 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 4480 from cnoeabs.peaks (1.26, 1.26, 40.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB2 LEU 132 OK 100 100 - 100 Peak 4481 from cnoeabs.peaks (1.92, 1.26, 40.13 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 132 + HB2 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 83 - HB2 LEU 132 far 0 97 0 - 6.9-8.0 HB ILE 136 - HB2 LEU 132 far 0 96 0 - 7.2-7.7 HB2 PRO 118 - HB2 LEU 132 far 0 100 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4482 from cnoeabs.peaks (1.38, 1.26, 40.13 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 132 + HB2 LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 109 - HB2 LEU 132 far 0 100 0 - 7.5-10.9 HB VAL 82 - HB2 LEU 132 far 0 99 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 4483 from cnoeabs.peaks (0.40, 1.26, 40.13 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-2.5 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 73 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4484 from cnoeabs.peaks (0.59, 1.26, 40.13 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4485 from cnoeabs.peaks (8.04, 1.26, 40.13 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HB2 LEU 132 OK 100 100 100 100 3.8-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4486 from cnoeabs.peaks (7.73, 1.92, 40.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-2.3 3.6=100 HD21 ASN 128 - HB3 LEU 132 far 0 99 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 4487 from cnoeabs.peaks (4.08, 1.92, 40.13 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.9-3.0 2.9=100 HD3 PRO 118 - HB3 LEU 132 far 0 96 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4488 from cnoeabs.peaks (1.26, 1.92, 40.13 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4489 from cnoeabs.peaks (1.92, 1.92, 40.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 132 + HB3 LEU 132 OK 100 100 - 100 Peak 4490 from cnoeabs.peaks (1.38, 1.92, 40.13 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 ARG 109 - HB3 LEU 132 far 0 100 0 - 8.4-11.9 HB VAL 82 - HB3 LEU 132 far 0 99 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 4491 from cnoeabs.peaks (0.40, 1.92, 40.13 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 82 - HB3 LEU 132 far 0 73 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4492 from cnoeabs.peaks (0.59, 1.92, 40.13 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB3 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 4493 from cnoeabs.peaks (8.04, 1.92, 40.13 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HB3 LEU 132 OK 100 100 100 100 2.4-2.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4494 from cnoeabs.peaks (7.73, 1.38, 26.96 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HG LEU 132 OK 100 100 100 100 3.9-4.3 7668=100, 7669/2.1=97...(15) HD21 ASN 128 - HG LEU 132 far 0 99 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 4495 from cnoeabs.peaks (4.08, 1.38, 26.96 ppm; 4.85 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 132 + HG LEU 132 OK 100 100 100 100 3.4-3.7 3.7=100 HD3 PRO 118 - HG2 ARG 49 poor 16 82 20 - 4.4-7.6 HA PRO 52 - HG2 ARG 49 far 0 67 0 - 6.0-8.3 HD3 PRO 118 - HG LEU 132 far 0 96 0 - 8.2-10.5 HA VAL 53 - HG2 ARG 49 far 0 89 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 4496 from cnoeabs.peaks (1.26, 1.38, 26.96 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HG LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4497 from cnoeabs.peaks (1.92, 1.38, 26.96 ppm; 3.95 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 PRO 118 - HG2 ARG 49 poor 18 89 20 - 4.4-6.6 HB ILE 136 - HG LEU 132 far 5 96 5 - 4.8-5.6 HB3 GLU 122 - HG2 ARG 49 far 0 75 0 - 6.8-10.0 HG13 ILE 83 - HG LEU 132 far 0 97 0 - 7.2-8.7 HG2 PRO 52 - HG2 ARG 49 far 0 80 0 - 7.5-10.1 HB3 PRO 52 - HG2 ARG 49 far 0 81 0 - 8.2-10.6 HB2 PRO 118 - HG LEU 132 far 0 100 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 4498 from cnoeabs.peaks (1.38, 1.38, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HG LEU 132 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 86 86 - 100 Peak 4499 from cnoeabs.peaks (0.40, 1.38, 26.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 123 - HG2 ARG 49 far 0 88 0 - 8.6-12.2 QG2 VAL 82 - HG LEU 132 far 0 73 0 - 9.6-10.6 QD2 LEU 132 - HG2 ARG 49 far 0 90 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 4500 from cnoeabs.peaks (0.59, 1.38, 26.96 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (8.04, 1.38, 26.96 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 133 + HG LEU 132 OK 100 100 100 100 2.3-2.9 7681=100, 7682/2.1=85...(18) H THR 51 + HG2 ARG 49 OK 38 46 85 97 3.0-6.1 4.4/6476=44...(10) Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (7.73, 0.40, 25.33 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + QD2 LEU 132 OK 100 100 100 100 4.1-4.2 7669=100, 7670/2.1=78...(16) HD21 ASN 128 - QD2 LEU 132 far 0 99 0 - 7.6-8.9 Violated in 20 structures by 0.26 A. Peak 4503 from cnoeabs.peaks (4.08, 0.40, 25.33 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD2 LEU 132 OK 100 100 100 100 3.9-4.0 3.8=100 HD3 PRO 118 - QD2 LEU 132 far 0 96 0 - 4.9-7.0 Violated in 20 structures by 0.17 A. Peak 4504 from cnoeabs.peaks (1.26, 0.40, 25.33 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4505 from cnoeabs.peaks (1.92, 0.40, 25.33 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.2-2.4 3.2=100 HB ILE 136 - QD2 LEU 132 far 0 96 0 - 5.8-6.2 HB2 PRO 118 - QD2 LEU 132 far 0 100 0 - 6.0-9.0 HG13 ILE 83 - QD2 LEU 132 far 0 97 0 - 6.3-7.3 HB3 GLU 122 - QD2 LEU 132 far 0 89 0 - 8.3-10.2 HB3 GLN 111 - QD2 LEU 132 far 0 68 0 - 9.0-10.4 HB3 LEU 69 - QD2 LEU 132 far 0 85 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4506 from cnoeabs.peaks (1.38, 0.40, 25.33 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD2 LEU 132 far 0 100 0 - 5.8-8.6 HB VAL 82 - QD2 LEU 132 far 0 99 0 - 7.4-8.5 HG LEU 116 - QD2 LEU 132 far 0 71 0 - 7.6-9.8 HB2 LEU 69 - QD2 LEU 132 far 0 99 0 - 9.4-11.7 HG2 ARG 49 - QD2 LEU 132 far 0 98 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 4507 from cnoeabs.peaks (0.40, 0.40, 25.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + QD2 LEU 132 OK 100 100 - 100 Peak 4508 from cnoeabs.peaks (0.59, 0.40, 25.33 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QD2 LEU 132 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 4509 from cnoeabs.peaks (8.04, 0.40, 25.33 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + QD2 LEU 132 OK 100 100 100 100 3.6-4.0 7682=100, 7681/2.1=74...(21) Violated in 0 structures by 0.00 A. Peak 4510 from cnoeabs.peaks (7.73, 0.59, 23.59 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + QD1 LEU 132 OK 100 100 100 100 4.1-4.3 7670=100, 7669/2.1=85...(16) HD21 ASN 128 - QD1 LEU 132 far 0 99 0 - 7.9-9.4 Violated in 20 structures by 0.19 A. Peak 4511 from cnoeabs.peaks (4.08, 0.59, 23.59 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.2-2.5 4474=88, 4503/2.1=47...(20) HD3 PRO 118 - QD1 LEU 132 far 0 96 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 4512 from cnoeabs.peaks (1.26, 0.59, 23.59 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4513 from cnoeabs.peaks (1.92, 0.59, 23.59 ppm; 3.50 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + QD1 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 HB ILE 136 + QD1 LEU 132 OK 48 96 50 100 3.6-4.5 2.5/9685=77, 2.1/9683=57...(24) HG13 ILE 83 - QD1 LEU 132 poor 19 97 20 - 4.2-5.3 HB2 ARG 140 - QD1 LEU 132 far 0 100 0 - 8.4-9.4 HB2 PRO 118 - QD1 LEU 132 far 0 100 0 - 8.4-11.3 HB3 LEU 69 - QD1 LEU 132 far 0 85 0 - 8.9-11.3 HB3 GLN 111 - QD1 LEU 132 far 0 68 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 4514 from cnoeabs.peaks (1.38, 0.59, 23.59 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD1 LEU 132 far 0 100 0 - 3.9-6.9 HB VAL 82 - QD1 LEU 132 far 0 99 0 - 5.8-7.1 HG LEU 116 - QD1 LEU 132 far 0 71 0 - 8.4-10.6 HB2 LEU 69 - QD1 LEU 132 far 0 99 0 - 9.1-11.6 HG2 LYS 86 - QD1 LEU 132 far 0 95 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4515 from cnoeabs.peaks (0.40, 0.59, 23.59 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 82 - QD1 LEU 132 far 0 73 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 4516 from cnoeabs.peaks (0.59, 0.59, 23.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + QD1 LEU 132 OK 100 100 - 100 Peak 4518 from cnoeabs.peaks (8.04, 3.83, 58.15 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA GLN 133 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4519 from cnoeabs.peaks (3.83, 3.83, 58.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + HA GLN 133 OK 100 100 - 100 Peak 4520 from cnoeabs.peaks (2.14, 3.83, 58.15 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (2.14, 3.83, 58.15 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 * HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4522 from cnoeabs.peaks (2.42, 3.83, 58.15 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.1 4.0=77, 7707/7703=52...(25) * HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.6-3.9 4.0=77, 3.5/7703=45...(20) HG3 GLU 131 - HA GLN 133 far 0 83 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (2.42, 3.83, 58.15 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.1 4.0=77, 7707/7703=52...(25) HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.6-3.9 4.0=77, 3.5/7703=45...(20) HG3 GLU 131 - HA GLN 133 far 0 81 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 4524 from cnoeabs.peaks (6.81, 3.83, 58.15 ppm; 5.49 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 133 + HA GLN 133 OK 100 100 100 100 2.3-4.0 5.3=100 HZ2 TRP 88 - HA GLN 133 far 0 90 0 - 8.7-10.6 QE TYR 112 - HA GLN 133 far 0 71 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4525 from cnoeabs.peaks (7.79, 3.83, 58.15 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HA GLN 133 OK 100 100 100 100 1.9-3.9 7703=100, 1.7/7695=84...(10) Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (7.69, 3.83, 58.15 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA GLN 133 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 128 - HA GLN 133 far 0 65 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 4527 from cnoeabs.peaks (8.22, 3.83, 58.15 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HA GLN 133 OK 100 100 100 100 3.4-3.5 7740=100, 4635/9666=69...(23) H ARG 141 - HA GLN 133 far 0 90 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4528 from cnoeabs.peaks (1.91, 3.83, 58.15 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 136 + HA GLN 133 OK 100 100 100 100 2.9-3.2 4602=81, 2.5/9666=70...(17) HB3 LEU 132 - HA GLN 133 far 0 96 0 - 4.5-4.9 HB2 ARG 140 - HA GLN 133 far 0 92 0 - 8.1-8.8 HG13 ILE 83 - HA GLN 133 far 0 100 0 - 8.4-9.9 HB3 ARG 140 - HA GLN 133 far 0 83 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.01 A): 2 out of 2 assignments used, quality = 0.99: HA ASN 130 + HB3 GLN 133 OK 91 100 100 91 3.6-4.6 7674/4.0=51, 4415=50...(5) * HA ASN 130 + HB2 GLN 133 OK 91 100 100 91 3.6-4.7 7674/4.0=51, 4415=50...(4) Violated in 0 structures by 0.00 A. Peak 4530 from cnoeabs.peaks (8.04, 2.14, 27.86 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: H GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.4-2.9 4.0=68, 7686/1.8=40...(27) * H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.6 4.0=68, 7685/1.8=40...(28) Violated in 0 structures by 0.00 A. Peak 4531 from cnoeabs.peaks (3.83, 2.14, 27.86 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 110 - HB2 GLN 133 far 0 83 0 - 9.2-11.2 HB2 SER 127 - HB3 GLN 133 far 0 97 0 - 9.7-11.3 HB2 SER 127 - HB2 GLN 133 far 0 97 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4532 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Peak 4533 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Reference assignment not found: HB3 GLN 133 - HB2 GLN 133 Peak 4534 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 6.8-8.5 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 80 0 - 6.8-8.5 HG3 GLU 131 - HB2 GLN 133 far 0 81 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4537 from cnoeabs.peaks (7.79, 2.14, 27.86 ppm; 6.36 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 133 + HB2 GLN 133 OK 100 100 100 100 3.3-4.3 4.5=100 HE22 GLN 133 + HB3 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 4538 from cnoeabs.peaks (7.69, 2.14, 27.86 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: H ALA 134 + HB3 GLN 133 OK 100 100 100 100 2.6-2.9 4575/9638=64...(35) * H ALA 134 + HB2 GLN 133 OK 100 100 100 100 3.7-4.1 7715/3.0=64, 4.5=63...(37) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 8.4-10.7 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 4539 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.99: * HA ASN 130 + HB3 GLN 133 OK 91 100 100 91 3.6-4.6 7674/4.0=51, 4416=50...(5) HA ASN 130 + HB2 GLN 133 OK 91 100 100 91 3.6-4.7 7674/4.0=51, 4416=50...(4) Violated in 0 structures by 0.00 A. Peak 4540 from cnoeabs.peaks (8.04, 2.14, 27.86 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.4-2.9 4.0=68, 7686/1.8=40...(28) H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.6 4.0=68, 7685/1.8=40...(28) Violated in 0 structures by 0.00 A. Peak 4541 from cnoeabs.peaks (3.83, 2.14, 27.86 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HA THR 110 - HB2 GLN 133 far 0 83 0 - 9.2-11.2 HB2 SER 127 - HB3 GLN 133 far 0 97 0 - 9.7-11.3 HB2 SER 127 - HB2 GLN 133 far 0 97 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Reference assignment not found: HB2 GLN 133 - HB3 GLN 133 Peak 4543 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Peak 4544 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 6.8-8.5 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4545 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 6 assignments used, quality = 1.00: * HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 81 0 - 6.8-8.5 HG3 GLU 131 - HB2 GLN 133 far 0 80 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (7.79, 2.14, 27.86 ppm; 6.37 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 133 + HB3 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 HE22 GLN 133 + HB2 GLN 133 OK 100 100 100 100 3.3-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (7.69, 2.14, 27.86 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 134 + HB3 GLN 133 OK 100 100 100 100 2.6-2.9 7715/3.0=64...(35) H ALA 134 + HB2 GLN 133 OK 100 100 100 100 3.7-4.1 7715/3.0=64, 4.5=63...(38) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 8.4-10.7 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 4549 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: H GLN 133 + HG3 GLN 133 OK 100 100 100 100 4.4-4.5 4.5=58, 7687/1.8=36...(31) * H GLN 133 + HG2 GLN 133 OK 100 100 100 100 4.6-4.7 4.5=58, 7688/1.8=36...(28) H THR 51 - HG2 GLN 47 far 0 55 0 - 5.1-7.2 H THR 51 - HG3 GLN 47 far 0 55 0 - 5.1-6.5 Violated in 20 structures by 0.24 A. Peak 4550 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.1 4.0=68, 7703/7707=48...(25) * HA GLN 133 + HG2 GLN 133 OK 99 100 100 99 3.6-3.9 4.0=68, 7703/3.5=42...(20) HA3 GLY 50 - HG2 GLN 47 far 0 94 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 94 0 - 5.8-8.6 HA THR 110 - HG3 GLN 133 far 0 83 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG3 PRO 118 - HG2 GLN 47 far 0 98 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 6 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 PRO 118 - HG2 GLN 47 far 0 98 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4553 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Peak 4554 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Reference assignment not found: HG3 GLN 133 - HG2 GLN 133 Peak 4555 from cnoeabs.peaks (6.81, 2.42, 33.16 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.2-3.6 3.5=100 * HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4556 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.3-3.5 7707=100, 1.7/7698=39...(11) * HE22 GLN 133 + HG2 GLN 133 OK 88 100 90 98 3.5-4.1 7707/1.8=74, 3.5=71...(9) H SER 44 - HG3 GLN 47 far 0 58 0 - 4.2-7.2 H SER 44 - HG2 GLN 47 far 0 58 0 - 4.2-7.8 Violated in 16 structures by 0.11 A. Peak 4557 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: H ALA 134 + HG3 GLN 133 OK 100 100 100 100 3.6-4.5 7718=54, 7715/4.0=50...(32) * H ALA 134 + HG2 GLN 133 OK 65 100 65 100 4.4-5.0 7715/4.0=50, 7714/4.5=47...(33) Violated in 12 structures by 0.08 A. Peak 4558 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 133 + HG3 GLN 133 OK 100 100 100 100 4.4-4.5 4.5=58, 7687/1.8=36...(31) H GLN 133 + HG2 GLN 133 OK 100 100 100 100 4.6-4.7 4.5=58, 7688/1.8=36...(28) H THR 51 - HG2 GLN 47 far 0 54 0 - 5.1-7.2 H THR 51 - HG3 GLN 47 far 0 54 0 - 5.1-6.5 Violated in 20 structures by 0.25 A. Peak 4559 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.1 4.0=68, 7703/7707=48...(25) HA GLN 133 + HG2 GLN 133 OK 99 100 100 99 3.6-3.9 4.0=68, 7703/3.5=42...(20) HA3 GLY 50 - HG2 GLN 47 far 0 93 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 93 0 - 5.8-8.6 HA THR 110 - HG3 GLN 133 far 0 83 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 4560 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 6 assignments used, quality = 1.00: HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 PRO 118 - HG2 GLN 47 far 0 97 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 6 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG3 PRO 118 - HG2 GLN 47 far 0 97 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Reference assignment not found: HG2 GLN 133 - HG3 GLN 133 Peak 4563 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Peak 4564 from cnoeabs.peaks (6.81, 2.42, 33.16 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.2-3.6 3.5=100 HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4565 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.3-3.5 7707=100, 1.7/7698=39...(11) HE22 GLN 133 + HG2 GLN 133 OK 88 100 90 98 3.5-4.1 7707/1.8=74, 3.5=71...(9) H SER 44 - HG3 GLN 47 far 0 57 0 - 4.2-7.2 H SER 44 - HG2 GLN 47 far 0 57 0 - 4.2-7.8 Violated in 16 structures by 0.11 A. Peak 4566 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 134 + HG3 GLN 133 OK 100 100 100 100 3.6-4.5 7719=54, 7715/4.0=50...(32) H ALA 134 + HG2 GLN 133 OK 65 100 65 100 4.4-5.0 7715/4.0=50, 7714/4.5=47...(33) Violated in 12 structures by 0.08 A. Peak 4567 from cnoeabs.peaks (7.69, 4.21, 54.36 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA ALA 134 OK 100 100 100 100 2.8-2.8 2.8=100 HD21 ASN 128 - HA ALA 134 far 0 65 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4568 from cnoeabs.peaks (4.21, 4.21, 54.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + HA ALA 134 OK 100 100 - 100 Peak 4569 from cnoeabs.peaks (1.48, 4.21, 54.36 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (7.85, 4.21, 54.36 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + HA ALA 134 OK 100 100 100 100 3.5-3.5 3.6=99, 4578/2.1=84...(18) Violated in 0 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (8.45, 4.21, 54.36 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ALA 134 OK 100 100 100 100 3.3-3.5 7756=88, 7768/4573=62...(16) Violated in 0 structures by 0.00 A. Peak 4572 from cnoeabs.peaks (2.69, 4.21, 54.36 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HA ALA 134 OK 100 100 100 100 2.9-4.3 4651=100, 1.8/4573=79...(11) HB2 ASN 84 - HA ALA 134 far 0 83 0 - 9.2-10.8 Violated in 9 structures by 0.21 A. Peak 4573 from cnoeabs.peaks (2.74, 4.21, 54.36 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ALA 134 OK 100 100 100 100 2.5-3.4 4657=96, 1.8/4651=72...(12) Violated in 0 structures by 0.00 A. Peak 4574 from cnoeabs.peaks (4.14, 1.48, 17.84 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + QB ALA 134 OK 100 100 100 100 2.2-2.8 4439=97, 7711/4575=42...(10) Violated in 0 structures by 0.00 A. Peak 4575 from cnoeabs.peaks (7.69, 1.48, 17.84 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + QB ALA 134 OK 100 100 100 100 2.0-2.0 7723=100, 7724/4578=35...(19) HD21 ASN 128 - QB ALA 134 far 0 65 0 - 6.2-8.4 Violated in 0 structures by 0.00 A. Peak 4576 from cnoeabs.peaks (4.21, 1.48, 17.84 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 141 - QB ALA 134 far 0 63 0 - 9.1-10.8 HA LYS 85 - QB ALA 134 far 0 93 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4577 from cnoeabs.peaks (1.48, 1.48, 17.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + QB ALA 134 OK 100 100 - 100 Peak 4578 from cnoeabs.peaks (7.85, 1.48, 17.84 ppm; 2.81 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + QB ALA 134 OK 100 100 100 100 2.8-2.9 7733=95, 7724/7723=50...(16) Violated in 17 structures by 0.03 A. Peak 4579 from cnoeabs.peaks (7.85, 4.26, 54.53 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + HA ALA 135 OK 100 100 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 4580 from cnoeabs.peaks (4.26, 4.26, 54.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 135 + HA ALA 135 OK 100 100 - 100 HA LEU 95 + HA LEU 95 OK 80 80 - 100 Peak 4581 from cnoeabs.peaks (1.52, 4.26, 54.53 ppm; 2.59 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 135 + HA ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 - HA LEU 95 far 0 86 0 - 5.4-9.1 HG2 LYS 93 - HA LEU 95 far 0 85 0 - 6.8-9.4 HG3 LYS 85 - HA ALA 135 far 0 100 0 - 8.6-11.1 HB3 LEU 79 - HA ALA 135 far 0 65 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4582 from cnoeabs.peaks (8.22, 4.26, 54.53 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HA ALA 135 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 141 - HA ALA 135 far 0 90 0 - 7.8-8.5 H GLU 142 - HA ALA 135 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (8.14, 4.26, 54.53 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H SER 138 + HA ALA 135 OK 100 100 100 100 3.5-3.8 7776/7758=71, 7773=49...(15) H LEU 87 - HA ALA 135 far 0 68 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 4584 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.99: HB3 SER 138 + HA ALA 135 OK 95 100 100 95 2.6-3.1 9721/2.1=57...(10) * HB2 SER 138 + HA ALA 135 OK 89 100 100 89 3.4-4.6 4.0/4583=39, ~9721=38...(9) HA LEU 69 - HA LEU 95 far 0 86 0 - 5.6-8.3 HA GLU 81 - HA ALA 135 far 0 73 0 - 6.3-7.7 HB3 SER 127 - HA ALA 135 far 0 97 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 4585 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.99: * HB3 SER 138 + HA ALA 135 OK 95 100 100 95 2.6-3.1 9721/2.1=57...(10) HB2 SER 138 + HA ALA 135 OK 89 100 100 89 3.4-4.6 4.0/4583=39, ~9721=38...(9) HA LEU 69 - HA LEU 95 far 0 86 0 - 5.6-8.3 HA GLU 81 - HA ALA 135 far 0 73 0 - 6.3-7.7 HB3 SER 127 - HA ALA 135 far 0 97 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (4.08, 1.52, 18.21 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + QB ALA 135 OK 100 100 100 100 2.4-3.0 4477=70, 4511/9628=55...(14) Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (7.85, 1.52, 18.21 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 135 + QB ALA 135 OK 100 100 100 100 2.0-2.2 7735=92, 7743/7745=36...(20) H THR 110 - QB ALA 135 far 0 60 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 4588 from cnoeabs.peaks (4.26, 1.52, 18.21 ppm; 2.65 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 135 + QB ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 138 - QB ALA 135 far 0 100 0 - 6.5-6.8 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 7.4-9.0 HA ARG 140 - QB ALA 135 far 0 92 0 - 8.3-8.9 HA ARG 141 - QB ALA 135 far 0 73 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (1.52, 1.52, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 135 + QB ALA 135 OK 100 100 - 100 Peak 4590 from cnoeabs.peaks (8.22, 1.52, 18.21 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QB ALA 135 OK 100 100 100 100 2.6-2.8 7745=100, 7743/4587=55...(20) H ARG 141 - QB ALA 135 far 0 90 0 - 7.9-8.6 H GLU 142 - QB ALA 135 far 0 71 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (8.22, 3.71, 64.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HA ILE 136 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 141 - HA ILE 136 far 0 90 0 - 6.1-7.1 H GLU 142 - HA ILE 136 far 0 71 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (3.71, 3.71, 64.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HA ILE 136 OK 100 100 - 100 Peak 4593 from cnoeabs.peaks (1.91, 3.71, 64.37 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 140 - HA ILE 136 far 0 92 0 - 4.8-5.8 HG13 ILE 83 - HA ILE 136 far 0 100 0 - 5.4-6.7 HB3 ARG 140 - HA ILE 136 far 0 83 0 - 6.5-7.1 HB3 ARG 141 - HA ILE 136 far 0 73 0 - 7.3-9.1 HB3 LEU 132 - HA ILE 136 far 0 96 0 - 8.3-9.1 HB2 LYS 86 - HA ILE 136 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (0.88, 3.71, 64.37 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.5 4612=97, 4617/4636=47...(29) QG2 ILE 83 + HA ILE 136 OK 55 65 100 84 2.2-3.4 3.2/9692=21, 10658=18...(16) QG2 VAL 80 - HA ILE 136 far 0 97 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (0.99, 3.71, 64.37 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HA ILE 136 OK 100 100 100 100 2.2-2.7 4620=75, 2.3/4612=71...(22) Violated in 0 structures by 0.00 A. Peak 4596 from cnoeabs.peaks (1.65, 3.71, 64.37 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.5 4628=77, 2.3/4612=73...(24) HG2 ARG 140 + HA ILE 136 OK 29 100 30 96 3.9-5.5 11574/4612=40...(17) HG3 ARG 141 - HA ILE 136 far 0 60 0 - 7.8-11.1 Violated in 8 structures by 0.01 A. Peak 4597 from cnoeabs.peaks (0.76, 3.71, 64.37 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.9 4636=100, 4617/4612=73...(23) QD1 LEU 79 - HA ILE 136 far 0 71 0 - 6.2-7.2 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 9.0-11.4 QG2 VAL 73 - HA ILE 136 far 0 100 0 - 9.6-10.5 Violated in 9 structures by 0.14 A. Peak 4598 from cnoeabs.peaks (8.45, 3.71, 64.37 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ILE 136 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (7.93, 3.71, 64.37 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + HA ILE 136 OK 100 100 100 100 3.3-3.8 7787=100, 9727/4612=61...(15) H ILE 83 - HA ILE 136 far 0 65 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 4600 from cnoeabs.peaks (2.82, 3.71, 64.37 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 2.7-3.3 4687=81, 1.8/4695=62...(14) HB3 ASN 139 + HA ILE 136 OK 85 85 100 100 4.3-5.0 1.8/4687=70, 4.0/7787=54...(14) HE3 LYS 114 - HA ILE 136 far 0 100 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (2.80, 3.71, 64.37 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 139 + HA ILE 136 OK 100 100 100 100 4.3-5.0 1.8/4687=65, 4695=61...(15) HB2 ASN 139 + HA ILE 136 OK 85 85 100 100 2.7-3.3 10336/4612=66...(14) HB3 ASN 84 - HA ILE 136 far 0 76 0 - 8.1-9.5 HE3 LYS 114 - HA ILE 136 far 0 90 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (3.83, 1.91, 37.90 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HB ILE 136 OK 100 100 100 100 2.9-3.2 4528=100, 9666/2.5=78...(17) HA THR 110 - HB ILE 136 far 0 83 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (8.22, 1.91, 37.90 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HB ILE 136 OK 100 100 100 100 2.4-2.6 7747=100, 4611/2.1=67...(41) H ARG 141 - HB ILE 136 far 0 90 0 - 7.1-8.0 H GLU 142 - HB ILE 136 far 0 71 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4604 from cnoeabs.peaks (3.71, 1.91, 37.90 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (1.91, 1.91, 37.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 136 + HB ILE 136 OK 100 100 - 100 Peak 4606 from cnoeabs.peaks (0.88, 1.91, 37.90 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 83 - HB ILE 136 far 0 65 0 - 3.9-5.6 QG2 VAL 80 - HB ILE 136 far 0 97 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (0.99, 1.91, 37.90 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HB ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4608 from cnoeabs.peaks (1.65, 1.91, 37.90 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 ARG 140 + HB ILE 136 OK 84 100 85 99 3.9-5.9 11574/2.1=61...(16) HG3 ARG 141 - HB ILE 136 far 0 60 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (0.76, 1.91, 37.90 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + HB ILE 136 OK 100 100 100 100 2.0-2.1 2.5=100 QD1 LEU 79 - HB ILE 136 far 0 71 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (8.45, 1.91, 37.90 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HB ILE 136 OK 100 100 100 100 2.4-2.9 7761=100, 7762/2.1=74...(36) Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (8.22, 0.88, 16.73 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QG2 ILE 136 OK 100 100 100 100 3.7-3.8 7747/2.1=69, 7748=65...(37) H ARG 141 - QG2 ILE 136 far 0 90 0 - 5.3-6.1 H GLU 142 - QG2 ILE 136 far 0 71 0 - 7.5-8.3 Violated in 20 structures by 0.53 A. Peak 4612 from cnoeabs.peaks (3.71, 0.88, 16.73 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.3-2.5 3.2=73, 4636/4617=49...(29) HA THR 107 - QG2 ILE 136 far 0 100 0 - 7.3-8.6 HA LEU 108 - QG2 ILE 136 far 0 93 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (1.91, 0.88, 16.73 ppm; 2.69 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 140 - QG2 ILE 136 poor 18 92 20 - 3.0-4.2 HB3 ARG 140 - QG2 ILE 136 far 0 83 0 - 4.3-4.8 HG13 ILE 83 - QG2 ILE 136 far 0 100 0 - 5.9-7.0 HB3 ARG 141 - QG2 ILE 136 far 0 73 0 - 6.7-8.4 HB3 LEU 132 - QG2 ILE 136 far 0 96 0 - 7.2-8.0 HB3 GLN 111 - QG2 ILE 136 far 0 93 0 - 8.9-10.2 HB2 LYS 86 - QG2 ILE 136 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 4614 from cnoeabs.peaks (0.88, 0.88, 16.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 136 + QG2 ILE 136 OK 100 100 - 100 Peak 4615 from cnoeabs.peaks (0.99, 0.88, 16.73 ppm; 2.81 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.7-3.1 2.3=100 QD2 LEU 69 - QG2 ILE 136 far 0 85 0 - 8.9-10.2 QD1 LEU 116 - QG2 ILE 136 far 0 100 0 - 9.5-11.1 Violated in 8 structures by 0.08 A. Peak 4616 from cnoeabs.peaks (1.65, 0.88, 16.73 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 93 100 95 98 1.9-4.0 1.8/11575=49, 11574=43...(15) HG3 ARG 141 - QG2 ILE 136 far 0 60 0 - 7.2-9.7 HB2 LYS 114 - QG2 ILE 136 far 0 100 0 - 8.5-10.6 HB2 ARG 145 - QG2 ILE 136 far 0 92 0 - 8.5-17.1 Violated in 0 structures by 0.00 A. Peak 4617 from cnoeabs.peaks (0.76, 0.88, 16.73 ppm; 2.50 A): 1 out of 5 assignments used, quality = 0.99: * QD1 ILE 136 + QG2 ILE 136 OK 99 100 100 99 2.5-3.1 4638=75, 9331/9332=35...(28) QD1 LEU 79 - QG2 ILE 136 far 0 71 0 - 5.8-6.6 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 8.0-9.6 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 8.5-9.5 QD2 LEU 108 - QG2 ILE 136 far 0 68 0 - 9.1-10.3 Violated in 20 structures by 0.46 A. Peak 4618 from cnoeabs.peaks (8.45, 0.88, 16.73 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + QG2 ILE 136 OK 100 100 100 100 3.3-3.7 7762=100, 7761/2.1=70...(35) Violated in 19 structures by 0.19 A. Peak 4619 from cnoeabs.peaks (8.22, 0.99, 28.66 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-3.2 7749=100, 7750/1.8=87...(33) H ARG 141 - HG12 ILE 136 far 0 90 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 4620 from cnoeabs.peaks (3.71, 0.99, 28.66 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.2-2.7 4595=100, 4612/2.3=81...(22) HA THR 107 - HG12 ILE 136 far 0 100 0 - 9.2-11.7 HA LEU 108 - HG12 ILE 136 far 0 93 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4621 from cnoeabs.peaks (1.91, 0.99, 28.66 ppm; 3.88 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 HG13 ILE 83 + HG12 ILE 136 OK 30 100 30 100 4.3-6.4 2.1/10021=69...(22) HB3 LEU 132 - HG12 ILE 136 far 0 96 0 - 5.7-7.9 HB2 ARG 140 - HG12 ILE 136 far 0 92 0 - 6.5-7.7 HB3 ARG 140 - HG12 ILE 136 far 0 83 0 - 8.2-8.9 HB3 ARG 141 - HG12 ILE 136 far 0 73 0 - 9.6-11.4 HB2 LYS 86 - HG12 ILE 136 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4622 from cnoeabs.peaks (0.88, 0.99, 28.66 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.7-3.1 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 64 65 100 98 1.8-4.0 3.1/10021=42, ~10759=34...(15) QG2 VAL 80 - HG12 ILE 136 far 0 97 0 - 5.1-6.5 Violated in 0 structures by 0.00 A. Peak 4623 from cnoeabs.peaks (0.99, 0.99, 28.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HG12 ILE 136 OK 100 100 - 100 Peak 4624 from cnoeabs.peaks (1.65, 0.99, 28.66 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HG12 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG12 ILE 136 far 0 100 0 - 5.6-7.4 HG3 ARG 141 - HG12 ILE 136 far 0 60 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 4625 from cnoeabs.peaks (0.76, 0.99, 28.66 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG12 ILE 136 far 0 71 0 - 4.7-5.9 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 8.1-9.6 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 8.2-11.3 QD2 LEU 108 - HG12 ILE 136 far 0 68 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (8.45, 0.99, 28.66 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HG12 ILE 136 OK 100 100 100 100 4.1-4.8 7763=100, 7762/2.3=99...(28) Violated in 0 structures by 0.00 A. Peak 4627 from cnoeabs.peaks (8.22, 1.65, 28.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.7-4.1 7750=100, 7749/1.8=79...(33) H ARG 141 - HG13 ILE 136 far 0 90 0 - 8.9-9.8 Violated in 20 structures by 0.31 A. Peak 4628 from cnoeabs.peaks (3.71, 1.65, 28.66 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.0-3.5 3.7=94, 4595/1.8=83...(24) HA ILE 91 - HD3 LYS 93 far 0 93 0 - 6.8-9.0 HA THR 107 - HG13 ILE 136 far 0 100 0 - 8.3-10.3 HA LEU 108 - HG13 ILE 136 far 0 93 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 4629 from cnoeabs.peaks (1.91, 1.65, 28.66 ppm; 3.32 A): 2 out of 18 assignments used, quality = 1.00: * HB ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 LYS 93 + HD3 LYS 93 OK 72 72 100 100 2.6-3.8 3.4=89, 2.9/3052=63...(70) HB3 ARG 89 - HD3 LYS 93 far 0 88 0 - 4.5-9.8 HG13 ILE 83 - HG13 ILE 136 far 0 100 0 - 5.4-6.7 HB2 ARG 89 - HD3 LYS 93 far 0 72 0 - 5.6-9.4 HB2 ARG 140 - HG13 ILE 136 far 0 92 0 - 6.2-7.8 HB3 LEU 132 - HG13 ILE 136 far 0 96 0 - 6.7-8.0 HB2 PRO 118 - HD3 LYS 48 far 0 51 0 - 7.6-11.0 HB3 ARG 140 - HG13 ILE 136 far 0 83 0 - 7.8-8.7 HB2 PRO 118 - HD2 LYS 48 far 0 75 0 - 7.9-11.4 HB ILE 101 - HD3 LYS 93 far 0 89 0 - 8.5-14.0 QE MET 68 - HD3 LYS 93 far 0 93 0 - 8.5-10.9 HB3 GLU 122 - HD3 LYS 48 far 0 26 0 - 8.5-13.4 HB3 GLU 122 - HD2 LYS 48 far 0 41 0 - 8.7-13.6 HB3 PRO 52 - HD2 LYS 48 far 0 49 0 - 9.1-12.2 HG2 PRO 52 - HD2 LYS 48 far 0 47 0 - 9.1-12.3 HG2 PRO 52 - HD3 LYS 48 far 0 30 0 - 9.6-12.9 HB3 GLN 111 - HG13 ILE 136 far 0 93 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 4630 from cnoeabs.peaks (0.88, 1.65, 28.66 ppm; 3.41 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 61 65 95 98 3.2-4.6 3.1/10023=47, 11042=35...(18) QD1 LEU 97 - HD3 LYS 93 far 5 94 5 - 4.0-9.6 QD1 ILE 101 - HD3 LYS 93 far 0 94 0 - 6.0-11.2 QG2 VAL 80 - HG13 ILE 136 far 0 97 0 - 6.1-7.1 QG2 ILE 101 - HD3 LYS 93 far 0 95 0 - 8.7-13.4 QD1 LEU 64 - HD3 LYS 93 far 0 67 0 - 9.0-12.4 HB3 LEU 42 - HD3 LYS 48 far 0 46 0 - 9.7-13.6 HB3 LEU 42 - HD2 LYS 48 far 0 69 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 4631 from cnoeabs.peaks (0.99, 1.65, 28.66 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 69 - HG13 ILE 136 far 0 85 0 - 9.1-10.8 QD1 LEU 116 - HG13 ILE 136 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (1.65, 1.65, 28.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG13 ILE 136 OK 100 100 - 100 HD3 LYS 93 + HD3 LYS 93 OK 94 94 - 100 HD2 LYS 48 + HD2 LYS 48 OK 71 71 - 100 HD3 LYS 48 + HD3 LYS 48 OK 40 40 - 100 Peak 4633 from cnoeabs.peaks (0.76, 1.65, 28.66 ppm; 3.22 A): 1 out of 11 assignments used, quality = 1.00: * QD1 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG13 ILE 136 far 0 71 0 - 5.0-5.9 QD1 LEU 72 - HD3 LYS 93 far 0 95 0 - 5.8-9.0 QD1 LEU 108 - HD3 LYS 93 far 0 90 0 - 6.5-9.3 QD2 LEU 95 - HD3 LYS 93 far 0 72 0 - 6.8-10.3 QD2 LEU 72 - HD3 LYS 93 far 0 93 0 - 7.1-9.3 QD2 LEU 108 - HD3 LYS 93 far 0 60 0 - 7.3-10.4 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 8.4-9.7 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 8.5-10.6 QD2 LEU 108 - HG13 ILE 136 far 0 68 0 - 9.6-11.3 QG2 VAL 73 - HD3 LYS 93 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4634 from cnoeabs.peaks (8.45, 1.65, 28.66 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HG13 ILE 136 OK 100 100 100 100 5.0-5.3 7762/2.3=93, 7765/2.1=87...(27) Violated in 20 structures by 0.78 A. Peak 4635 from cnoeabs.peaks (8.22, 0.76, 13.00 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QD1 ILE 136 OK 100 100 100 100 1.9-3.0 7751=95, 7750/2.1=68...(43) H ARG 141 - QD1 ILE 136 far 0 90 0 - 7.9-8.7 H GLU 142 - QD1 ILE 136 far 0 71 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (3.71, 0.76, 13.00 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.3-3.9 4597=100, 4612/4617=69...(23) HA THR 107 - QD1 ILE 136 far 0 100 0 - 8.7-10.2 HA LEU 108 - QD1 ILE 136 far 0 93 0 - 8.7-10.3 Violated in 20 structures by 0.24 A. Peak 4637 from cnoeabs.peaks (1.91, 0.76, 13.00 ppm; 2.96 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.0-2.1 2.5=100 HB3 LEU 132 - QD1 ILE 136 far 5 96 5 - 3.8-4.8 HG13 ILE 83 - QD1 ILE 136 far 0 100 0 - 4.5-6.9 HB2 ARG 140 - QD1 ILE 136 far 0 92 0 - 6.6-7.2 HB3 ARG 140 - QD1 ILE 136 far 0 83 0 - 7.5-8.2 HB3 ARG 141 - QD1 ILE 136 far 0 73 0 - 8.7-10.7 HB3 GLN 111 - QD1 ILE 136 far 0 93 0 - 9.1-10.4 HB2 PRO 118 - QD1 ILE 136 far 0 98 0 - 9.7-12.4 HB2 LYS 86 - QD1 ILE 136 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (0.88, 0.76, 13.00 ppm; 2.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.5-3.1 4617=100, 9332/9331=36...(28) QG2 ILE 83 + QD1 ILE 136 OK 37 65 70 82 2.7-5.1 2.1/10759=31...(14) QG2 VAL 80 - QD1 ILE 136 far 0 97 0 - 3.9-4.6 Violated in 20 structures by 0.18 A. Peak 4639 from cnoeabs.peaks (0.99, 0.76, 13.00 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 8.0-10.0 QD2 LEU 69 - QD1 ILE 136 far 0 85 0 - 8.0-9.8 QD2 LEU 116 - QD1 ILE 136 far 0 87 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (1.65, 0.76, 13.00 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 140 - QD1 ILE 136 far 0 100 0 - 5.2-7.1 HB2 LYS 114 - QD1 ILE 136 far 0 100 0 - 7.7-10.2 HG3 ARG 141 - QD1 ILE 136 far 0 60 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (0.76, 0.76, 13.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 136 + QD1 ILE 136 OK 100 100 - 100 Peak 4642 from cnoeabs.peaks (8.45, 0.76, 13.00 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + QD1 ILE 136 OK 100 100 100 100 3.5-4.1 7765=100, 7761/2.5=81...(35) Violated in 9 structures by 0.05 A. Peak 4643 from cnoeabs.peaks (8.45, 4.46, 56.38 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ASP 137 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4644 from cnoeabs.peaks (4.46, 4.46, 56.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HA ASP 137 OK 100 100 - 100 Peak 4645 from cnoeabs.peaks (2.69, 4.46, 56.38 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HA ASP 137 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 4646 from cnoeabs.peaks (2.74, 4.46, 56.38 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4647 from cnoeabs.peaks (8.14, 4.46, 56.38 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HA ASP 137 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4648 from cnoeabs.peaks (7.99, 4.46, 56.38 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + HA ASP 137 OK 100 100 100 100 3.1-3.5 7814=100, 7825/4722=100...(16) H ARG 145 - HA ASP 137 far 0 93 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (1.93, 4.46, 56.38 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 1.9-4.4 4712=100, 1.8/4722=81...(18) HB ILE 136 + HA ASP 137 OK 92 92 100 100 4.1-4.4 2.1/9679=84, 7761/2.9=72...(25) Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (1.89, 4.46, 56.38 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 3.4-4.6 4722=100, 1.8/4712=83...(17) HB ILE 136 + HA ASP 137 OK 83 83 100 100 4.1-4.4 2.1/9679=86, 7761/2.9=66...(24) HB3 ARG 141 - HA ASP 137 poor 17 100 25 67 4.7-6.6 9717/10472=49...(4) HB2 ARG 144 - HA ASP 137 far 0 83 0 - 7.8-16.4 Violated in 0 structures by 0.00 A. Peak 4651 from cnoeabs.peaks (4.21, 2.69, 40.38 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 2.9-4.3 4572=87, 4573/1.8=73...(11) HA ARG 141 - HB2 ASP 137 far 0 63 0 - 5.2-8.2 HB THR 102 - HB3 ASP 13 far 0 42 0 - 6.3-28.5 HA ILE 101 - HB3 ASP 13 far 0 65 0 - 6.6-29.4 HB THR 102 - HB3 ASP 16 far 0 45 0 - 7.6-24.0 HA ILE 101 - HB3 ASP 16 far 0 68 0 - 8.3-22.1 HA THR 102 - HB3 ASP 13 far 0 64 0 - 8.7-31.2 Violated in 10 structures by 0.28 A. Peak 4652 from cnoeabs.peaks (8.45, 2.69, 40.38 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * H ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.2-3.5 7767=100, 7768/1.8=74...(16) H GLY 15 - HB3 ASP 13 far 6 61 10 - 4.0-7.9 H LYS 61 - HB3 ASP 16 far 2 41 5 - 3.6-15.9 H LYS 61 - HB3 ASP 13 far 0 39 0 - 4.4-23.2 H GLY 15 - HB3 ASP 16 far 0 64 0 - 4.8-7.6 Violated in 3 structures by 0.05 A. Peak 4653 from cnoeabs.peaks (4.46, 2.69, 40.38 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.3-2.7 3.0=100 HA ILE 58 - HB3 ASP 16 far 0 32 0 - 6.0-12.5 HA ILE 58 - HB3 ASP 13 far 0 31 0 - 7.0-18.7 HA ASN 84 - HB2 ASP 137 far 0 60 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 4654 from cnoeabs.peaks (2.69, 2.69, 40.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 137 + HB2 ASP 137 OK 100 100 - 100 HB3 ASP 16 + HB3 ASP 16 OK 68 68 - 100 HB3 ASP 13 + HB3 ASP 13 OK 61 61 - 100 Peak 4655 from cnoeabs.peaks (2.74, 2.69, 40.38 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 137 + HB2 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 - HB3 ASP 16 far 0 68 0 - 9.0-19.3 HB2 ASN 54 - HB3 ASP 13 far 0 65 0 - 9.1-23.6 HB3 PHE 43 - HB3 ASP 13 far 0 65 0 - 9.8-26.6 HB2 ASN 96 - HB3 ASP 16 far 0 65 0 - 9.8-23.8 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (8.14, 2.69, 40.38 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * H SER 138 + HB2 ASP 137 OK 100 100 100 100 3.5-4.1 7778=100, 7779/1.8=96...(18) H HIS 14 + HB3 ASP 13 OK 63 64 100 98 2.0-4.6 4.5=84, 117/1.8=72, 4.6/6012=52 H HIS 14 - HB3 ASP 16 far 0 67 0 - 5.4-9.6 H THR 107 - HB3 ASP 16 far 0 66 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (4.21, 2.74, 40.38 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB3 ASP 137 OK 100 100 100 100 2.5-3.4 4573=100, 4651/1.8=80...(12) HA ARG 141 - HB3 ASP 137 far 0 63 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 4658 from cnoeabs.peaks (8.45, 2.74, 40.38 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.1-3.0 7768=100, 7767/1.8=73...(20) Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (4.46, 2.74, 40.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASN 84 - HB3 ASP 137 far 0 60 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.69, 2.74, 40.38 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HB3 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (2.74, 2.74, 40.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HB3 ASP 137 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (8.14, 2.74, 40.38 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HB3 ASP 137 OK 100 100 100 100 2.6-3.1 7779=100, 7778/1.8=88...(19) Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (8.14, 4.26, 60.42 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HA SER 138 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (4.26, 4.26, 60.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 138 + HA SER 138 OK 100 100 - 100 Peak 4665 from cnoeabs.peaks (4.00, 4.26, 60.42 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 138 + HA SER 138 OK 97 100 100 97 2.7-3.0 3.0=86, 7782/2.9=23...(14) * HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.7-3.0 3.0=86, 7781/2.9=23...(12) HA3 GLY 143 - HA SER 138 far 0 71 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (4.00, 4.26, 60.42 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 138 + HA SER 138 OK 97 100 100 97 2.7-3.0 3.0=86, 7782/2.9=23...(14) HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.7-3.0 3.0=86, 7781/2.9=23...(12) HA3 GLY 143 - HA SER 138 far 0 71 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (7.93, 4.26, 60.42 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + HA SER 138 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.32 A): 4 out of 16 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 91 100 100 91 2.6-3.1 2.1/9721=43, 4584=33...(10) * HA ALA 135 + HB2 SER 138 OK 30 100 35 86 3.4-4.6 4584=31, 4584/1.8=29...(9) HB THR 102 - HB2 SER 103 far 0 24 0 - 4.7-6.2 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.6-8.9 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.7-8.4 HA ARG 140 - HB2 SER 103 far 0 42 0 - 7.9-11.6 HB THR 102 - HB3 SER 100 far 0 41 0 - 8.1-10.0 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 38 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (8.14, 4.00, 62.89 ppm; 3.49 A): 3 out of 4 assignments used, quality = 1.00: H SER 138 + HB3 SER 138 OK 99 100 100 99 2.1-2.3 4.0=68, 7782/1.8=42...(18) * H SER 138 + HB2 SER 138 OK 99 100 100 99 2.9-3.5 4.0=68, 7781/1.8=43...(17) H THR 107 + HB2 SER 103 OK 44 48 100 90 2.9-4.3 3.0/10352=38...(9) H LEU 87 - HB2 SER 138 far 0 68 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 4 out of 15 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 91 100 100 91 2.6-3.1 2.1/9721=44, 4584=33...(10) HA ALA 135 + HB2 SER 138 OK 30 100 35 86 3.4-4.6 4584=32, 4584/1.8=29...(9) HB THR 99 - HB3 SER 100 far 0 80 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 90 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 65 0 - 7.6-8.9 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.7-8.4 HA ARG 140 - HB2 SER 103 far 0 45 0 - 7.9-11.6 HA ARG 89 - HB3 SER 100 far 0 41 0 - 8.3-14.6 HA GLU 142 - HB3 SER 138 far 0 90 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 34 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4672 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Reference assignment not found: HB3 SER 138 - HB2 SER 138 Peak 4673 from cnoeabs.peaks (7.93, 4.00, 62.89 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: H ASN 139 + HB3 SER 138 OK 100 100 100 100 2.9-3.7 4.7=85, 7790/4.0=69...(23) * H ASN 139 + HB2 SER 138 OK 100 100 100 100 2.9-3.6 4.7=85, 3.0/10486=73...(19) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.4-9.6 H ILE 83 - HB2 SER 138 far 0 65 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.32 A): 4 out of 16 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 * HA ALA 135 + HB3 SER 138 OK 91 100 100 91 2.6-3.1 2.1/9721=43, 4584=33...(10) HA ALA 135 + HB2 SER 138 OK 30 100 35 86 3.4-4.6 4584=31, 4584/1.8=29...(9) HB THR 102 - HB2 SER 103 far 0 24 0 - 4.7-6.2 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.6-8.9 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.7-8.4 HA ARG 140 - HB2 SER 103 far 0 42 0 - 7.9-11.6 HB THR 102 - HB3 SER 100 far 0 41 0 - 8.1-10.0 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 38 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (8.14, 4.00, 62.89 ppm; 3.49 A): 3 out of 4 assignments used, quality = 1.00: * H SER 138 + HB3 SER 138 OK 99 100 100 99 2.1-2.3 4.0=68, 7782/1.8=42...(18) H SER 138 + HB2 SER 138 OK 99 100 100 99 2.9-3.5 4.0=68, 7781/1.8=43...(17) H THR 107 + HB2 SER 103 OK 44 48 100 90 2.9-4.3 3.0/10352=38...(9) H LEU 87 - HB2 SER 138 far 0 68 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 4 out of 15 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 91 100 100 91 2.6-3.1 2.1/9721=44, 4584=33...(10) HA ALA 135 + HB2 SER 138 OK 30 100 35 86 3.4-4.6 4584=32, 4584/1.8=29...(9) HB THR 99 - HB3 SER 100 far 0 80 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 90 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 65 0 - 7.6-8.9 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.7-8.4 HA ARG 140 - HB2 SER 103 far 0 45 0 - 7.9-11.6 HA ARG 89 - HB3 SER 100 far 0 41 0 - 8.3-14.6 HA GLU 142 - HB3 SER 138 far 0 90 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 34 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Reference assignment not found: HB2 SER 138 - HB3 SER 138 Peak 4678 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 * HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4679 from cnoeabs.peaks (7.93, 4.00, 62.89 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB3 SER 138 OK 100 100 100 100 2.9-3.7 4.7=85, 7790/4.0=69...(23) H ASN 139 + HB2 SER 138 OK 100 100 100 100 2.9-3.6 4.7=85, 3.0/10486=73...(19) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.4-9.6 H ILE 83 - HB2 SER 138 far 0 65 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 4680 from cnoeabs.peaks (7.93, 4.65, 54.54 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 139 + HA ASN 139 OK 100 100 100 100 2.9-2.9 3.0=100 H ILE 83 - HA LEU 87 far 0 24 0 - 7.3-8.4 H ILE 83 - HA ASN 139 far 0 65 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4681 from cnoeabs.peaks (4.65, 4.65, 54.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 139 + HA ASN 139 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 42 42 - 100 Peak 4682 from cnoeabs.peaks (2.82, 4.65, 54.54 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ASN 139 OK 100 100 100 100 3.0-3.0 3.0=97, 3.5/7808=30...(16) HB3 ASN 139 + HA ASN 139 OK 85 85 100 100 2.5-2.6 3.0=97, 3.5/7808=30...(12) Violated in 0 structures by 0.00 A. Peak 4683 from cnoeabs.peaks (2.80, 4.65, 54.54 ppm; 2.91 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 139 + HA ASN 139 OK 98 100 100 98 2.5-2.6 3.0=88, 3.5/7808=28...(12) HB2 ASN 139 + HA ASN 139 OK 84 85 100 98 3.0-3.0 3.0=88, 3.5/7808=28...(14) HB3 ASN 84 - HA ASN 139 far 0 76 0 - 8.2-10.3 HB3 ASN 84 - HA LEU 87 far 0 29 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 4686 from cnoeabs.peaks (7.99, 4.65, 54.54 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HA ASN 139 OK 100 100 100 100 3.4-3.5 3.6=100 H VAL 73 - HA LEU 87 far 0 46 0 - 9.0-11.1 H ARG 145 - HA ASN 139 far 0 93 0 - 9.1-15.3 Violated in 0 structures by 0.00 A. Peak 4687 from cnoeabs.peaks (3.71, 2.82, 39.01 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 2.7-3.3 4600=58, 7787/4.0=51...(14) HA ILE 136 + HB3 ASN 139 OK 61 61 100 99 4.3-5.0 7787/4.0=51, 4600/1.8=46...(14) HA THR 107 - HB3 ASN 139 far 0 61 0 - 9.5-11.9 HA THR 107 - HB2 ASN 139 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (7.93, 2.82, 39.01 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.3-2.4 4.0=63, 7796/1.8=44...(23) H ASN 139 + HB3 ASN 139 OK 61 61 100 99 3.6-3.6 4.0=63, 7795/1.8=44...(19) H ILE 83 - HB2 ASN 139 far 0 65 0 - 7.5-8.6 H ILE 83 - HB3 ASN 139 far 0 33 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (4.65, 2.82, 39.01 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 139 + HB2 ASN 139 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASN 139 + HB3 ASN 139 OK 61 61 100 100 2.5-2.6 3.0=100 HG1 THR 110 - HB2 ASN 139 far 0 99 0 - 7.8-10.5 HG1 THR 110 - HB3 ASN 139 far 0 59 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (2.82, 2.82, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HB2 ASN 139 OK 100 100 - 100 HB2 ASP 40 + HB2 ASP 40 OK 80 80 - 100 HB3 ASN 139 + HB3 ASN 139 OK 46 46 - 100 Peak 4691 from cnoeabs.peaks (2.80, 2.82, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: HB2 ASN 139 + HB2 ASN 139 OK 85 85 - 100 HB3 ASN 139 + HB3 ASN 139 OK 61 61 - 100 HB2 ASP 40 + HB2 ASP 40 OK 54 54 - 100 Reference assignment not found: HB3 ASN 139 - HB2 ASN 139 Peak 4692 from cnoeabs.peaks (6.95, 2.82, 39.01 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.3-3.6 3.5=100 HD21 ASN 139 + HB3 ASN 139 OK 61 61 100 100 3.5-4.1 3.5=100 QD PHE 23 - HB2 ASP 40 far 0 76 0 - 6.5-12.5 QD PHE 38 - HB2 ASP 40 far 0 69 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 4693 from cnoeabs.peaks (7.89, 2.82, 39.01 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: * HD22 ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.2-3.7 3.5=100 HD22 ASN 139 + HB3 ASN 139 OK 61 61 100 100 3.5-4.1 3.5=100 H PHE 38 - HB2 ASP 40 far 0 54 0 - 5.9-6.5 H ILE 83 - HB2 ASN 139 far 0 100 0 - 7.5-8.6 H ILE 83 - HB3 ASN 139 far 0 61 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (7.99, 2.82, 39.01 ppm; 4.31 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 140 + HB2 ASN 139 OK 100 100 100 100 2.7-3.2 4.6=80, 7818/3.0=79...(23) H ARG 140 + HB3 ASN 139 OK 61 61 100 100 3.5-3.9 4.6=80, 7818/3.0=79...(21) H ARG 145 - HB3 ASN 139 far 0 52 0 - 7.7-16.3 H ARG 145 - HB2 ASN 139 far 0 93 0 - 8.8-16.9 H ALA 104 - HB3 ASN 139 far 0 60 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (3.71, 2.80, 39.01 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HB3 ASN 139 OK 99 100 100 99 4.3-5.0 4601=58, 7787/4.0=53...(15) HA ILE 136 + HB2 ASN 139 OK 61 61 100 100 2.7-3.3 4612/10336=68...(14) HA THR 107 - HB3 ASN 139 far 0 100 0 - 9.5-11.9 HA THR 107 - HB2 ASN 139 far 0 61 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (7.93, 2.80, 39.01 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB3 ASN 139 OK 99 100 100 99 3.6-3.6 4.0=67, 7795/1.8=45...(18) H ASN 139 + HB2 ASN 139 OK 61 61 100 99 2.3-2.4 4.0=67, 7796/1.8=45...(23) H ILE 83 - HB2 ASN 139 far 0 33 0 - 7.5-8.6 H ILE 83 - HB3 ASN 139 far 0 65 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 4697 from cnoeabs.peaks (4.65, 2.80, 39.01 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 139 + HB3 ASN 139 OK 100 100 100 100 2.5-2.6 3.0=100 HA ASN 139 + HB2 ASN 139 OK 61 61 100 100 3.0-3.0 3.0=100 HG1 THR 110 - HB2 ASN 139 far 0 59 0 - 7.8-10.5 HG1 THR 110 - HB3 ASN 139 far 0 99 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 4698 from cnoeabs.peaks (2.82, 2.80, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HB3 ASN 139 + HB3 ASN 139 OK 85 85 - 100 HB2 ASN 139 + HB2 ASN 139 OK 61 61 - 100 Reference assignment not found: HB2 ASN 139 - HB3 ASN 139 Peak 4699 from cnoeabs.peaks (2.80, 2.80, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 139 + HB3 ASN 139 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 46 46 - 100 Peak 4700 from cnoeabs.peaks (6.95, 2.80, 39.01 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 139 + HB3 ASN 139 OK 100 100 100 100 3.5-4.1 3.5=100 HD21 ASN 139 + HB2 ASN 139 OK 61 61 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (7.89, 2.80, 39.01 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HD22 ASN 139 + HB3 ASN 139 OK 100 100 100 100 3.5-4.1 3.5=100 HD22 ASN 139 + HB2 ASN 139 OK 61 61 100 100 2.2-3.7 3.5=100 H ILE 83 - HB2 ASN 139 far 0 61 0 - 7.5-8.6 H ILE 83 - HB3 ASN 139 far 0 100 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 4702 from cnoeabs.peaks (7.99, 2.80, 39.01 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 140 + HB3 ASN 139 OK 100 100 100 100 3.5-3.9 4.6=90, 7818/3.0=83...(22) H ARG 140 + HB2 ASN 139 OK 61 61 100 100 2.7-3.2 4.6=90, 7818/3.0=83...(22) H ARG 145 - HB3 ASN 139 far 0 93 0 - 7.7-16.3 H ARG 145 - HB2 ASN 139 far 0 52 0 - 8.8-16.9 H ALA 104 - HB3 ASN 139 far 0 100 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 4703 from cnoeabs.peaks (7.99, 4.28, 57.11 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + HA ARG 140 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 145 - HA ARG 140 far 0 93 0 - 5.7-13.6 Violated in 0 structures by 0.00 A. Peak 4704 from cnoeabs.peaks (4.28, 4.28, 57.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 140 + HA ARG 140 OK 100 100 - 100 Peak 4705 from cnoeabs.peaks (1.93, 4.28, 57.11 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.0 3.0=89, 1.8/4724=47...(36) HB ILE 136 - HA ARG 140 far 0 92 0 - 7.0-8.0 Violated in 16 structures by 0.08 A. Peak 4706 from cnoeabs.peaks (1.89, 4.28, 57.11 ppm; 2.92 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-2.7 3.0=91, 4728/4708=48...(34) HB2 ARG 144 - HA ARG 140 far 0 83 0 - 4.8-12.6 HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.4-5.7 HB ILE 136 - HA ARG 140 far 0 83 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (1.65, 4.28, 57.11 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.95: * HG2 ARG 140 + HA ARG 140 OK 95 100 95 100 3.3-4.1 1.8/4708=68, 4733=59...(29) HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.5-7.5 HB2 ARG 145 - HA ARG 140 far 0 93 0 - 7.0-15.5 HG13 ILE 136 - HA ARG 140 far 0 100 0 - 7.9-8.7 Violated in 20 structures by 0.39 A. Peak 4708 from cnoeabs.peaks (1.74, 4.28, 57.11 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.85: * HG3 ARG 140 + HA ARG 140 OK 85 100 85 100 2.1-4.2 1.8/4707=71...(25) HB3 ARG 144 - HA ARG 140 far 5 97 5 - 3.6-12.9 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 7.8-9.9 HB ILE 83 - HA ARG 140 far 0 95 0 - 9.9-11.0 Violated in 4 structures by 0.18 A. Peak 4709 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 3.5-4.5 2.9/4707=77, 2.9/4708=76...(35) HD3 ARG 140 + HA ARG 140 OK 94 99 95 100 3.2-5.2 2.9/4707=77, 2.9/4708=76...(35) HD3 ARG 141 - HA ARG 140 far 0 89 0 - 6.8-8.8 HD2 ARG 141 - HA ARG 140 far 0 81 0 - 6.9-8.9 Violated in 1 structures by 0.00 A. Peak 4710 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 140 + HA ARG 140 OK 99 99 100 100 3.5-4.5 2.9/4707=77, 2.9/4708=76...(35) * HD3 ARG 140 + HA ARG 140 OK 95 100 95 100 3.2-5.2 2.9/4707=77, 2.9/4708=76...(35) HD3 ARG 144 - HA ARG 140 far 7 65 10 - 4.5-14.0 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.8-8.8 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.9-8.9 Violated in 1 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (8.20, 4.28, 57.11 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.98: * H ARG 141 + HA ARG 140 OK 98 100 100 98 3.4-3.6 3.6=80, 7834/4705=43...(14) H GLU 142 - HA ARG 140 far 5 98 5 - 4.0-5.1 H ILE 136 - HA ARG 140 far 0 90 0 - 8.0-8.7 Violated in 20 structures by 0.20 A. Peak 4712 from cnoeabs.peaks (4.46, 1.93, 30.10 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 1.9-4.4 4722/1.8=81...(17) HA ASN 84 - HB2 ARG 140 far 0 60 0 - 9.5-11.1 HA SER 103 - HB2 ARG 140 far 0 99 0 - 9.8-14.3 Violated in 2 structures by 0.01 A. Peak 4713 from cnoeabs.peaks (7.99, 1.93, 30.10 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.8 7824=100, 7825/1.8=89...(52) H ARG 145 - HB2 ARG 140 far 0 93 0 - 7.3-15.3 H GLN 47 - HB2 PRO 118 far 0 97 0 - 7.9-9.7 H THR 51 - HB2 PRO 118 far 0 78 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (4.28, 1.93, 30.10 ppm; 3.52 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 97 97 100 100 2.3-2.7 2.3=100 HA PRO 118 - HB3 GLU 122 far 6 39 15 - 3.9-5.1 HA SER 138 - HB2 ARG 140 far 0 96 0 - 5.2-7.2 HA ARG 49 - HB2 PRO 118 far 0 97 0 - 6.4-9.0 HA GLU 142 - HB2 ARG 140 far 0 63 0 - 7.6-8.5 HA ALA 135 - HB2 ARG 140 far 0 92 0 - 7.6-9.1 HA2 GLY 50 - HB2 PRO 118 far 0 89 0 - 8.8-12.1 HA ARG 49 - HB3 GLU 122 far 0 39 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (1.93, 1.93, 30.10 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 140 + HB2 ARG 140 OK 100 100 - 100 HB2 PRO 118 + HB2 PRO 118 OK 96 96 - 100 HB3 GLU 122 + HB3 GLU 122 OK 33 33 - 100 Peak 4716 from cnoeabs.peaks (1.89, 1.93, 30.10 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 141 - HB2 ARG 140 far 0 100 0 - 4.2-6.2 HB ILE 136 - HB2 ARG 140 far 0 83 0 - 5.3-6.0 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 5.9-14.7 HB3 LYS 48 - HB2 PRO 118 far 0 84 0 - 8.5-11.2 HB2 LYS 48 - HB2 PRO 118 far 0 71 0 - 8.6-11.5 HG13 ILE 83 - HB2 ARG 140 far 0 78 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (1.65, 1.93, 30.10 ppm; 3.36 A): 1 out of 10 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 ARG 141 - HB2 ARG 140 far 3 63 5 - 4.2-8.1 HG13 ILE 136 - HB2 ARG 140 far 0 100 0 - 6.2-7.8 HG2 ARG 124 - HB3 GLU 122 far 0 38 0 - 7.1-9.1 HD3 LYS 48 - HB2 PRO 118 far 0 82 0 - 7.6-11.0 HD2 LYS 48 - HB2 PRO 118 far 0 92 0 - 7.9-11.4 HB2 ARG 145 - HB2 ARG 140 far 0 93 0 - 8.4-17.3 HD3 LYS 48 - HB3 GLU 122 far 0 30 0 - 8.5-13.4 HD2 LYS 48 - HB3 GLU 122 far 0 36 0 - 8.7-13.6 HG2 ARG 124 - HB2 PRO 118 far 0 95 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (1.74, 1.93, 30.10 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 ARG 49 - HB2 PRO 118 far 0 98 0 - 4.3-7.2 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.1-14.6 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 7.0-10.5 HB2 ARG 49 - HB3 GLU 122 far 0 40 0 - 7.9-11.4 HB ILE 83 - HB2 ARG 140 far 0 95 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 3.89 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HD3 ARG 140 + HB2 ARG 140 OK 99 99 100 100 3.0-4.0 3.4=100 HB3 TYR 117 - HB2 PRO 118 far 10 97 10 - 4.0-7.1 HD3 ARG 141 - HB2 ARG 140 far 0 89 0 - 5.7-9.5 HD2 ARG 141 - HB2 ARG 140 far 0 81 0 - 5.9-9.0 HG3 MET 46 - HB2 PRO 118 far 0 95 0 - 6.8-9.3 HB3 TYR 117 - HB3 GLU 122 far 0 39 0 - 7.5-9.7 HD3 ARG 124 - HB3 GLU 122 far 0 38 0 - 8.1-10.3 HG3 MET 46 - HB3 GLU 122 far 0 38 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 3.89 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HD2 ARG 140 + HB2 ARG 140 OK 99 99 100 100 3.0-4.0 3.4=100 HB3 TYR 117 - HB2 PRO 118 far 10 98 10 - 4.0-7.1 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 5.0-16.0 HD3 ARG 141 - HB2 ARG 140 far 0 97 0 - 5.7-9.5 HD2 ARG 141 - HB2 ARG 140 far 0 93 0 - 5.9-9.0 HG3 MET 46 - HB2 PRO 118 far 0 98 0 - 6.8-9.3 HB3 TYR 117 - HB3 GLU 122 far 0 40 0 - 7.5-9.7 HD3 ARG 124 - HB3 GLU 122 far 0 40 0 - 8.1-10.3 HG3 MET 46 - HB3 GLU 122 far 0 40 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (8.20, 1.93, 30.10 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 141 + HB2 ARG 140 OK 100 100 100 100 2.5-4.2 7834=100, 4711/4705=81...(23) H ARG 124 + HB3 GLU 122 OK 30 35 100 85 4.4-5.1 7540/7526=50...(6) H GLU 142 - HB2 ARG 140 far 15 98 15 - 5.0-6.3 H ILE 136 - HB2 ARG 140 far 0 90 0 - 6.4-7.2 H ARG 124 - HB2 PRO 118 far 0 91 0 - 7.9-9.8 H GLY 125 - HB2 PRO 118 far 0 58 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (4.46, 1.89, 30.10 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 3.4-4.6 4650=100, 4712/1.8=81...(17) HA ASP 137 - HB3 ARG 141 poor 18 90 20 - 4.7-6.6 HA ASN 84 - HB3 ARG 141 far 0 49 0 - 9.1-11.1 Violated in 4 structures by 0.08 A. Peak 4723 from cnoeabs.peaks (7.99, 1.89, 30.10 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 140 + HB3 ARG 140 OK 100 100 100 100 3.5-3.6 7825=100, 7824/1.8=89...(48) H ARG 140 + HB3 ARG 141 OK 69 90 80 95 4.1-5.0 10509/7852=37, ~7841=32...(21) H ARG 145 - HB3 ARG 140 far 0 93 0 - 5.7-15.0 H ARG 145 - HB3 ARG 141 far 0 80 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (4.28, 1.89, 30.10 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.4-2.7 3.0=100 HA SER 138 + HB3 ARG 141 OK 77 83 95 97 2.5-4.3 9717=68, 10344/1.8=51...(12) HA GLU 142 - HB3 ARG 141 far 0 51 0 - 4.2-5.2 HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.4-5.7 HA SER 138 - HB3 ARG 140 far 0 96 0 - 6.5-7.5 HA GLU 142 - HB3 ARG 140 far 0 63 0 - 7.4-7.8 HA ALA 135 - HB3 ARG 141 far 0 79 0 - 7.8-9.3 HA ALA 135 - HB3 ARG 140 far 0 92 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (1.93, 1.89, 30.10 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.2-6.2 HB ILE 136 - HB3 ARG 140 far 0 92 0 - 6.5-7.2 HB ILE 136 - HB3 ARG 141 far 0 79 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (1.89, 1.89, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 140 + HB3 ARG 140 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 90 90 - 100 Peak 4727 from cnoeabs.peaks (1.65, 1.89, 30.10 ppm; 3.65 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.8-2.9 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.3-3.0 2.8=100 HG2 ARG 140 - HB3 ARG 141 far 14 90 15 - 3.8-7.7 HG3 ARG 141 - HB3 ARG 140 far 0 63 0 - 4.9-7.2 HB2 ARG 145 - HB3 ARG 140 far 0 93 0 - 6.9-17.0 HG13 ILE 136 - HB3 ARG 140 far 0 100 0 - 7.8-8.7 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (1.74, 1.89, 30.10 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.7-2.9 2.9=100 HB3 ARG 144 - HB3 ARG 140 far 5 97 5 - 3.4-14.1 HG3 ARG 140 - HB3 ARG 141 far 5 90 5 - 4.0-7.4 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 6.0-13.0 HB3 ARG 109 - HB3 ARG 140 far 0 87 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (3.22, 1.89, 30.10 ppm; 4.35 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 99 99 100 100 1.9-3.5 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 75 75 100 100 2.7-4.2 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 67 67 100 100 2.3-4.1 3.5=100 HD2 ARG 140 - HB3 ARG 141 far 9 90 10 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 89 0 - 5.6-8.9 HD2 ARG 141 - HB3 ARG 140 far 0 81 0 - 5.9-8.8 HD3 ARG 140 - HB3 ARG 141 far 0 88 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 4730 from cnoeabs.peaks (3.22, 1.89, 30.10 ppm; 4.40 A): 4 out of 10 assignments used, quality = 1.00: * HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 99 99 100 100 1.9-3.5 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.7-4.2 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.3-4.1 3.5=100 HD3 ARG 144 - HB3 ARG 140 poor 13 65 20 - 3.2-15.2 HD2 ARG 140 - HB3 ARG 141 far 9 88 10 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 5.6-8.9 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 5.8-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 5.9-8.8 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 4731 from cnoeabs.peaks (8.20, 1.89, 30.10 ppm; 4.88 A): 4 out of 6 assignments used, quality = 1.00: * H ARG 141 + HB3 ARG 140 OK 100 100 100 100 3.1-4.1 4.7=100 H ARG 141 + HB3 ARG 141 OK 90 90 100 100 2.1-2.7 4.0=100 H GLU 142 + HB3 ARG 141 OK 86 86 100 100 2.4-3.0 4.4=100 H GLU 142 + HB3 ARG 140 OK 37 98 45 85 5.2-6.1 10509/7825=73...(3) H ILE 136 - HB3 ARG 140 far 0 90 0 - 8.0-8.5 H ILE 136 - HB3 ARG 141 far 0 77 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (7.99, 1.65, 27.04 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.4 7826=100, 7827/1.8=86...(44) H ARG 145 - HG2 ARG 140 far 0 93 0 - 7.7-16.6 H ALA 104 - HG2 ARG 89 far 0 79 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (4.28, 1.65, 27.04 ppm; 3.14 A): 2 out of 7 assignments used, quality = 0.98: * HA ARG 140 + HG2 ARG 140 OK 95 100 95 100 3.3-4.1 4707=100, 4708/1.8=70...(29) HA ARG 89 + HG2 ARG 89 OK 58 65 100 90 3.4-3.8 3.8=58, 2853/1.8=48...(6) HB THR 99 - HG2 ARG 89 far 7 74 10 - 3.8-13.4 HA SER 138 - HG2 ARG 140 far 0 96 0 - 4.8-7.0 HA SER 100 - HG2 ARG 89 far 0 48 0 - 7.2-14.1 HA GLU 142 - HG2 ARG 140 far 0 63 0 - 7.4-9.7 HA ALA 135 - HG2 ARG 140 far 0 92 0 - 7.8-8.0 Violated in 11 structures by 0.03 A. Peak 4734 from cnoeabs.peaks (1.93, 1.65, 27.04 ppm; 3.00 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 ARG 89 + HG2 ARG 89 OK 79 79 100 100 2.2-3.0 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 46 46 100 100 2.4-3.0 2.8=100 HB ILE 136 - HG2 ARG 140 far 5 92 5 - 3.9-5.9 HB2 LYS 86 - HG2 ARG 89 far 0 74 0 - 4.3-10.1 HB ILE 101 - HG2 ARG 89 far 0 48 0 - 9.1-12.2 HB3 PRO 98 - HG2 ARG 89 far 0 52 0 - 9.1-15.0 HG13 ILE 83 - HG2 ARG 140 far 0 95 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 89 far 0 71 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (1.89, 1.65, 27.04 ppm; 2.87 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.8-2.9 2.9=93, 4728/1.8=73...(43) HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.4-3.0 2.8=100 HB3 ARG 141 - HG2 ARG 140 far 0 100 0 - 3.8-7.7 HB ILE 136 - HG2 ARG 140 far 0 83 0 - 3.9-5.9 HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 4.1-7.9 HB2 LYS 86 - HG2 ARG 89 far 0 52 0 - 4.3-10.1 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 6.8-15.8 HB ILE 101 - HG2 ARG 89 far 0 76 0 - 9.1-12.2 HG13 ILE 83 - HG2 ARG 140 far 0 78 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 89 far 0 56 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4736 from cnoeabs.peaks (1.65, 1.65, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 140 + HG2 ARG 140 OK 100 100 - 100 HG2 ARG 89 + HG2 ARG 89 OK 74 74 - 100 Peak 4737 from cnoeabs.peaks (1.74, 1.65, 27.04 ppm; 2.50 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 + HG2 ARG 89 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HG2 ARG 140 far 0 97 0 - 5.8-16.0 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 6.9-10.3 HB ILE 83 - HG2 ARG 140 far 0 95 0 - 8.8-10.2 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (3.22, 1.65, 27.04 ppm; 3.21 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 74 74 100 100 2.3-3.0 3.0=100 HD2 ARG 89 + HG2 ARG 89 OK 50 50 100 100 2.2-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 81 0 - 6.3-9.9 HD3 ARG 141 - HG2 ARG 140 far 0 89 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 4739 from cnoeabs.peaks (3.22, 1.65, 27.04 ppm; 3.19 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 4.8-17.4 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 6.3-9.9 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 6.6-10.1 HA VAL 73 - HG2 ARG 89 far 0 48 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (8.20, 1.65, 27.04 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 141 + HG2 ARG 140 OK 100 100 100 100 2.2-5.0 7837/1.8=99...(22) H ILE 136 + HG2 ARG 140 OK 77 90 85 100 5.7-6.7 3.4/7764=89...(6) H GLU 142 - HG2 ARG 140 far 15 98 15 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (7.99, 1.74, 27.04 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.3 7827=100, 7826/1.8=82...(44) H ARG 145 - HG3 ARG 140 far 0 93 0 - 6.5-15.7 H ALA 104 - HG3 ARG 89 far 0 67 0 - 7.1-11.7 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (4.28, 1.74, 27.04 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.1-4.2 4708=100, 4707/1.8=77...(25) HA ARG 89 + HG3 ARG 89 OK 50 54 100 92 2.3-3.7 3.8=67, 2852/1.8=52...(5) HB THR 99 - HG3 ARG 89 poor 18 62 45 63 2.3-12.4 ~9154=29, ~9154=26...(7) HA SER 138 - HG3 ARG 140 far 0 96 0 - 4.9-7.6 HA SER 100 - HG3 ARG 89 far 0 39 0 - 6.1-13.2 HA GLU 142 - HG3 ARG 140 far 0 63 0 - 7.5-9.0 HA ALA 135 - HG3 ARG 140 far 0 92 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.93, 1.74, 27.04 ppm; 2.91 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-2.9 4718=100, 1.8/4728=75...(40) HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.5-3.0 2.8=100 HB3 ARG 89 + HG3 ARG 89 OK 37 37 100 100 2.4-3.0 2.8=100 HB ILE 136 - HG3 ARG 140 far 0 92 0 - 4.5-5.9 HB2 LYS 86 - HG3 ARG 89 far 0 62 0 - 5.0-10.0 HB ILE 101 - HG3 ARG 89 far 0 39 0 - 7.4-12.1 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 7.6-14.2 HG13 ILE 83 - HG3 ARG 89 far 0 60 0 - 9.6-13.2 HG13 ILE 83 - HG3 ARG 140 far 0 95 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (1.89, 1.74, 27.04 ppm; 2.84 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.7-2.9 4728=100, 1.8/4718=67...(40) HB3 ARG 89 + HG3 ARG 89 OK 65 65 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG3 ARG 89 far 0 68 0 - 3.8-7.6 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 4.0-7.4 HB ILE 136 - HG3 ARG 140 far 0 83 0 - 4.5-5.9 HB2 LYS 86 - HG3 ARG 89 far 0 43 0 - 5.0-10.0 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 5.8-15.5 HB ILE 101 - HG3 ARG 89 far 0 64 0 - 7.4-12.1 HG13 ILE 83 - HG3 ARG 89 far 0 46 0 - 9.6-13.2 HG13 ILE 83 - HG3 ARG 140 far 0 78 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (1.65, 1.74, 27.04 ppm; 2.50 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 + HG3 ARG 89 OK 62 62 100 100 1.8-1.8 1.8=100 HD3 LYS 93 - HG3 ARG 89 far 3 67 5 - 3.3-9.4 HD2 LYS 93 - HG3 ARG 89 far 0 44 0 - 3.6-9.3 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 5.6-11.1 HG3 ARG 141 - HG3 ARG 140 far 0 63 0 - 5.6-8.9 HG13 ILE 136 - HG3 ARG 140 far 0 100 0 - 6.1-7.2 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 7.1-17.6 HB2 LEU 95 - HG3 ARG 89 far 0 62 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (1.74, 1.74, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 140 + HG3 ARG 140 OK 100 100 - 100 HG3 ARG 89 + HG3 ARG 89 OK 57 57 - 100 Peak 4747 from cnoeabs.peaks (3.22, 1.74, 27.04 ppm; 3.36 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 140 + HG3 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 62 62 100 100 2.3-3.0 3.0=100 HD2 ARG 89 + HG3 ARG 89 OK 41 41 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG3 ARG 140 far 0 81 0 - 5.4-10.3 HD3 ARG 141 - HG3 ARG 140 far 0 89 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (3.22, 1.74, 27.04 ppm; 3.33 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG3 ARG 140 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 4.9-16.2 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 5.4-10.3 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 6.6-10.1 HA VAL 73 - HG3 ARG 89 far 0 39 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (4.28, 3.22, 43.34 ppm; 4.28 A): 4 out of 15 assignments used, quality = 1.00: * HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.5-4.5 4707/2.9=84, 4708/2.9=83...(35) HA ARG 140 + HD3 ARG 140 OK 92 97 95 100 3.2-5.2 4707/2.9=84, 4708/2.9=83...(35) HA ARG 89 + HD3 ARG 89 OK 70 74 100 96 3.4-4.9 2853/3.0=62, 2852/3.0=61...(5) HB THR 99 + HD3 ARG 89 OK 28 83 40 84 3.8-12.4 ~9154=34, 2.1/10114=33...(7) HA SER 138 - HD3 ARG 141 poor 19 62 30 - 3.6-6.6 HA GLU 142 - HD3 ARG 141 far 4 36 10 - 5.0-7.2 HA SER 100 - HD3 ARG 89 far 0 55 0 - 6.1-13.3 HA SER 138 - HD2 ARG 140 far 0 96 0 - 6.6-9.2 HA ARG 140 - HD3 ARG 141 far 0 69 0 - 6.8-8.8 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 7.3-11.0 HA SER 138 - HD3 ARG 140 far 0 90 0 - 7.5-9.2 HA GLU 142 - HD3 ARG 140 far 0 58 0 - 8.7-11.0 HA ALA 135 - HD3 ARG 141 far 0 58 0 - 9.2-12.0 HA ALA 135 - HD3 ARG 140 far 0 86 0 - 9.6-10.9 HA ALA 135 - HD2 ARG 140 far 0 92 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (1.93, 3.22, 43.34 ppm; 3.84 A): 4 out of 10 assignments used, quality = 1.00: * HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 97 97 100 100 3.0-4.0 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 87 87 100 100 2.2-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.1-3.5 3.5=100 HB ILE 136 - HD3 ARG 140 far 0 86 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 92 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 83 0 - 5.5-10.5 HB2 ARG 140 - HD3 ARG 141 far 0 69 0 - 5.7-9.5 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 8.1-12.1 HB3 PRO 98 - HD3 ARG 89 far 0 59 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 4753 from cnoeabs.peaks (1.89, 3.22, 43.34 ppm; 3.86 A): 4 out of 15 assignments used, quality = 1.00: * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 97 97 100 100 1.9-3.5 3.4=100 HB3 ARG 89 + HD3 ARG 89 OK 86 86 100 100 2.1-3.5 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 68 68 100 100 2.7-4.2 3.5=100 HB2 ARG 144 - HD2 ARG 140 far 4 83 5 - 4.4-16.5 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 5.0-9.2 HB ILE 136 - HD3 ARG 140 far 0 77 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 83 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 5.5-10.5 HB3 ARG 140 - HD3 ARG 141 far 0 69 0 - 5.6-8.9 HB2 ARG 144 - HD3 ARG 140 far 0 77 0 - 6.0-16.5 HB3 LYS 93 - HD3 ARG 89 far 0 89 0 - 6.1-8.8 HB3 ARG 141 - HD3 ARG 140 far 0 96 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 50 0 - 6.6-13.4 HB ILE 101 - HD3 ARG 89 far 0 85 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 4754 from cnoeabs.peaks (1.65, 3.22, 43.34 ppm; 3.32 A): 4 out of 14 assignments used, quality = 1.00: * HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 83 83 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 36 36 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 0 63 0 - 4.9-10.1 HD2 LYS 93 - HD3 ARG 89 far 0 61 0 - 5.3-10.3 HD3 LYS 93 - HD3 ARG 89 far 0 88 0 - 5.6-9.9 HG13 ILE 136 - HD3 ARG 140 far 0 97 0 - 6.0-8.1 HG13 ILE 136 - HD2 ARG 140 far 0 100 0 - 6.1-9.1 HG3 ARG 141 - HD3 ARG 140 far 0 58 0 - 6.4-10.3 HG2 ARG 140 - HD3 ARG 141 far 0 69 0 - 6.6-10.1 HB2 ARG 145 - HD2 ARG 140 far 0 93 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 88 0 - 6.9-19.9 HG LEU 97 - HD3 ARG 89 far 0 48 0 - 7.4-13.1 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (1.74, 3.22, 43.34 ppm; 3.24 A): 3 out of 9 assignments used, quality = 1.00: * HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 77 77 100 100 2.3-3.0 3.0=100 HB3 ARG 144 - HD2 ARG 140 far 5 97 5 - 3.5-15.8 HB3 ARG 144 - HD3 ARG 140 far 0 93 0 - 4.5-17.2 HB3 ARG 144 - HD3 ARG 141 far 0 64 0 - 6.2-13.2 HG3 ARG 140 - HD3 ARG 141 far 0 69 0 - 6.6-10.1 HB3 ARG 109 - HD3 ARG 140 far 0 81 0 - 7.3-10.9 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 95 95 - 100 HD3 ARG 89 + HD3 ARG 89 OK 83 83 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4757 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 97 97 - 100 HD3 ARG 89 + HD3 ARG 89 OK 72 72 - 100 HD3 ARG 141 + HD3 ARG 141 OK 64 64 - 100 Reference assignment not found: HD3 ARG 140 - HD2 ARG 140 Peak 4760 from cnoeabs.peaks (4.28, 3.22, 43.34 ppm; 4.30 A): 5 out of 19 assignments used, quality = 1.00: HA ARG 140 + HD2 ARG 140 OK 97 97 100 100 3.5-4.5 4707/2.9=85, 4708/2.9=84...(35) * HA ARG 140 + HD3 ARG 140 OK 95 100 95 100 3.2-5.2 4707/2.9=85, 4708/2.9=84...(35) HA SER 138 + HD2 ARG 141 OK 50 72 70 99 2.1-6.4 9717/3.5=61...(7) HA ARG 89 + HD3 ARG 89 OK 49 52 100 96 3.4-4.9 2853/3.0=62, 2852/3.0=62...(5) HA SER 138 + HD3 ARG 141 OK 25 84 30 99 3.6-6.6 9715/1.8=76, 9717/3.5=61...(7) HB THR 99 - HD3 ARG 89 poor 19 59 40 82 3.8-12.4 ~9154=35, ~9154=32...(7) HA GLU 142 - HD3 ARG 141 far 5 52 10 - 5.0-7.2 HA GLU 142 - HD2 ARG 141 far 2 43 5 - 5.1-7.9 HA SER 100 - HD3 ARG 89 far 0 37 0 - 6.1-13.3 HA SER 138 - HD2 ARG 140 far 0 90 0 - 6.6-9.2 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.8-8.8 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 6.9-8.9 HA GLU 142 - HD2 ARG 140 far 0 58 0 - 7.3-11.0 HA SER 138 - HD3 ARG 140 far 0 96 0 - 7.5-9.2 HA ALA 135 - HD2 ARG 141 far 0 68 0 - 7.6-11.9 HA GLU 142 - HD3 ARG 140 far 0 63 0 - 8.7-11.0 HA ALA 135 - HD3 ARG 141 far 0 80 0 - 9.2-12.0 HA ALA 135 - HD3 ARG 140 far 0 92 0 - 9.6-10.9 HA ALA 135 - HD2 ARG 140 far 0 86 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4761 from cnoeabs.peaks (1.93, 3.22, 43.34 ppm; 3.99 A): 4 out of 12 assignments used, quality = 1.00: * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 97 97 100 100 3.0-4.0 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 63 63 100 100 2.2-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 35 35 100 100 2.1-3.5 3.5=100 HB ILE 136 - HD3 ARG 140 far 0 92 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 86 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 5.5-10.5 HB2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.5 HB2 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-9.0 HB ILE 101 - HD3 ARG 89 far 0 37 0 - 8.1-12.1 HB3 PRO 98 - HD3 ARG 89 far 0 40 0 - 8.7-15.1 HB ILE 136 - HD2 ARG 141 far 0 68 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 4762 from cnoeabs.peaks (1.89, 3.22, 43.34 ppm; 3.89 A): 5 out of 19 assignments used, quality = 1.00: * HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 97 97 100 100 1.9-3.5 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.7-4.2 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.3-4.1 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 62 62 100 100 2.1-3.5 3.5=100 HB2 ARG 144 - HD2 ARG 140 far 4 77 5 - 4.4-16.5 HB3 ARG 141 - HD2 ARG 140 far 0 96 0 - 5.0-9.2 HB ILE 136 - HD3 ARG 140 far 0 83 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 77 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 40 0 - 5.5-10.5 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.6-8.9 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 6.0-16.5 HB3 LYS 93 - HD3 ARG 89 far 0 65 0 - 6.1-8.8 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.6-13.4 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.3-13.8 HB ILE 101 - HD3 ARG 89 far 0 61 0 - 8.1-12.1 HB ILE 136 - HD2 ARG 141 far 0 60 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 4763 from cnoeabs.peaks (1.65, 3.22, 43.34 ppm; 3.51 A): 5 out of 16 assignments used, quality = 1.00: * HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 0 58 0 - 4.9-10.1 HD2 LYS 93 - HD3 ARG 89 far 0 42 0 - 5.3-10.3 HD3 LYS 93 - HD3 ARG 89 far 0 64 0 - 5.6-9.9 HG13 ILE 136 - HD3 ARG 140 far 0 100 0 - 6.0-8.1 HG13 ILE 136 - HD2 ARG 140 far 0 97 0 - 6.1-9.1 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.3-9.9 HG3 ARG 141 - HD3 ARG 140 far 0 63 0 - 6.4-10.3 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.6-10.1 HB2 ARG 145 - HD2 ARG 140 far 0 88 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 6.9-19.9 HG LEU 97 - HD3 ARG 89 far 0 32 0 - 7.4-13.1 Violated in 0 structures by 0.00 A. Peak 4764 from cnoeabs.peaks (1.74, 3.22, 43.34 ppm; 3.37 A): 3 out of 11 assignments used, quality = 1.00: * HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.3-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 54 54 100 100 2.3-3.0 3.0=100 HB3 ARG 144 - HD2 ARG 140 far 5 93 5 - 3.5-15.8 HB3 ARG 144 - HD3 ARG 140 far 0 97 0 - 4.5-17.2 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.4-10.3 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 6.2-13.2 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.6-10.1 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 6.8-13.9 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 7.3-10.9 HB3 ARG 109 - HD2 ARG 140 far 0 81 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 ARG 140 + HD3 ARG 140 OK 99 99 - 100 HD2 ARG 140 + HD2 ARG 140 OK 97 97 - 100 HD3 ARG 141 + HD3 ARG 141 OK 76 76 - 100 HD3 ARG 89 + HD3 ARG 89 OK 59 59 - 100 HD2 ARG 141 + HD2 ARG 141 OK 58 58 - 100 Reference assignment not found: HD2 ARG 140 - HD3 ARG 140 Peak 4766 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD2 ARG 140 + HD2 ARG 140 OK 95 95 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD3 ARG 89 + HD3 ARG 89 OK 50 50 - 100 Peak 4768 from cnoeabs.peaks (8.20, 4.24, 56.73 ppm; 3.20 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 141 + HA ARG 141 OK 100 100 100 100 2.7-2.8 2.9=100 H GLU 142 + HA ARG 141 OK 94 98 100 96 3.5-3.6 3.6=72, 7852/4771=46...(10) H GLU 142 + HA GLU 142 OK 82 82 100 100 2.8-2.9 2.9=100 H ARG 141 - HA GLU 142 far 0 86 0 - 5.3-5.6 H ILE 136 - HA ARG 141 far 0 90 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4769 from cnoeabs.peaks (4.24, 4.24, 56.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 141 + HA ARG 141 OK 100 100 - 100 HA GLU 142 + HA GLU 142 OK 80 80 - 100 Peak 4770 from cnoeabs.peaks (1.82, 4.24, 56.73 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ARG 141 + HA GLU 142 OK 53 86 70 88 3.7-5.4 4778=38, 7851/2.9=33...(19) HD3 LYS 86 - HA GLU 142 far 0 59 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (1.89, 4.24, 56.73 ppm; 2.75 A): 1 out of 7 assignments used, quality = 0.99: * HB3 ARG 141 + HA ARG 141 OK 99 100 100 99 2.8-3.0 3.0=81, 2.8/4772=43...(19) HB3 ARG 140 - HA ARG 141 far 0 100 0 - 4.1-4.9 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.2-5.2 HB2 ARG 144 - HA ARG 141 far 0 90 0 - 5.3-11.6 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 6.2-8.6 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.4-7.8 HB ILE 136 - HA ARG 141 far 0 73 0 - 8.9-10.4 Violated in 20 structures by 0.16 A. Peak 4772 from cnoeabs.peaks (1.61, 4.24, 56.73 ppm; 2.96 A): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 141 + HA ARG 141 OK 99 100 100 99 2.4-3.8 1.8/4773=60, 4796=57...(22) HG2 ARG 144 - HA ARG 141 poor 20 100 20 - 3.5-11.7 HG2 ARG 141 - HA GLU 142 far 9 86 10 - 3.2-6.6 HG3 ARG 144 - HA ARG 141 lone 1 97 25 3 3.1-11.9 7853/3.6=2 HG3 ARG 144 - HA GLU 142 far 0 81 0 - 3.9-8.2 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 4.8-9.3 Violated in 13 structures by 0.13 A. Peak 4773 from cnoeabs.peaks (1.68, 4.24, 56.73 ppm; 3.26 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-3.6 1.8/4772=78, 4805=77...(21) HG2 ARG 140 - HA ARG 141 far 9 63 15 - 3.5-6.7 HG3 ARG 141 - HA GLU 142 far 9 86 10 - 3.3-6.4 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 7.0-14.4 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 7.4-9.7 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 9.4-12.8 HB2 ARG 145 - HA GLU 142 far 0 75 0 - 9.5-11.0 Violated in 4 structures by 0.06 A. Peak 4774 from cnoeabs.peaks (3.20, 4.24, 56.73 ppm; 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.0-4.8 3.0/4772=77, 3.0/4773=74...(16) HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-4.8 3.0/4772=77, 3.0/4773=74...(16) HD2 ARG 140 - HA ARG 141 poor 16 81 20 - 3.3-7.8 HD3 ARG 144 - HA ARG 141 far 14 95 15 - 2.8-12.8 HD2 ARG 144 - HA ARG 141 far 13 87 15 - 4.2-12.8 HD2 ARG 144 - HA GLU 142 far 10 69 15 - 4.0-9.8 HD3 ARG 141 - HA GLU 142 far 0 85 0 - 5.0-7.2 HD3 ARG 140 - HA ARG 141 far 0 93 0 - 5.0-7.8 HD2 ARG 141 - HA GLU 142 far 0 86 0 - 5.1-7.9 HD3 ARG 144 - HA GLU 142 far 0 77 0 - 5.7-10.4 HD2 ARG 140 - HA GLU 142 far 0 63 0 - 7.3-11.0 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (3.21, 4.24, 56.73 ppm; 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-4.8 3.0/4772=77, 3.0/4773=74...(16) HD2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.0-4.8 3.0/4772=77, 3.0/4773=74...(16) HD2 ARG 140 - HA ARG 141 poor 18 89 20 - 3.3-7.8 HD3 ARG 144 - HA ARG 141 far 13 89 15 - 2.8-12.8 HD2 ARG 144 - HA ARG 141 far 12 78 15 - 4.2-12.8 HD2 ARG 144 - HA GLU 142 far 9 61 15 - 4.0-9.8 HD3 ARG 141 - HA GLU 142 far 0 86 0 - 5.0-7.2 HD3 ARG 140 - HA ARG 141 far 0 97 0 - 5.0-7.8 HD2 ARG 141 - HA GLU 142 far 0 85 0 - 5.1-7.9 HD3 ARG 144 - HA GLU 142 far 0 71 0 - 5.7-10.4 HD2 ARG 140 - HA GLU 142 far 0 71 0 - 7.3-11.0 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 4776 from cnoeabs.peaks (8.19, 4.24, 56.73 ppm; 3.21 A): 3 out of 5 assignments used, quality = 1.00: H ARG 141 + HA ARG 141 OK 98 98 100 100 2.7-2.8 2.9=100 * H GLU 142 + HA ARG 141 OK 96 100 100 96 3.5-3.6 3.6=72, 7852/4771=47...(10) H GLU 142 + HA GLU 142 OK 86 86 100 100 2.8-2.9 2.9=100 H ARG 141 - HA GLU 142 far 0 82 0 - 5.3-5.6 H ILE 136 - HA ARG 141 far 0 71 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4777 from cnoeabs.peaks (8.20, 1.82, 30.40 ppm; 3.72 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 141 + HB2 ARG 141 OK 100 100 100 100 3.2-3.6 7841=100, 7843/2.8=48...(24) H GLU 142 + HB2 ARG 141 OK 98 98 100 100 2.2-4.1 7851=83, 7852/1.8=75...(8) H GLU 131 - HB VAL 80 far 0 82 0 - 6.5-7.2 H ILE 136 - HB VAL 80 far 0 84 0 - 7.7-8.4 H GLY 125 - HB VAL 80 far 0 57 0 - 9.0-11.1 H THR 74 - HB3 MET 68 far 0 78 0 - 9.2-9.5 H THR 74 - HB VAL 80 far 0 74 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (4.24, 1.82, 30.40 ppm; 3.02 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 142 + HB2 ARG 141 OK 68 97 80 88 3.7-5.4 4770=37, 2.9/7851=35...(19) HA SER 138 - HB2 ARG 141 far 10 65 15 - 3.8-5.5 HA ALA 135 - HB VAL 80 far 0 67 0 - 6.7-8.1 HB THR 92 - HB3 MET 68 far 0 98 0 - 8.3-9.4 HA LYS 93 - HB3 MET 68 far 0 80 0 - 8.6-10.3 HA ALA 134 - HB2 ARG 141 far 0 63 0 - 9.2-11.0 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 9.4-10.8 HA ALA 134 - HB VAL 80 far 0 57 0 - 9.4-10.3 HA LYS 85 - HB VAL 80 far 0 87 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (1.82, 1.82, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HB2 ARG 141 OK 100 100 - 100 HB3 MET 68 + HB3 MET 68 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 95 95 - 100 Peak 4780 from cnoeabs.peaks (1.89, 1.82, 30.40 ppm; 2.50 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB3 MET 68 OK 66 83 95 84 3.3-3.5 1965/1.8=27, 1996/2.9=25...(11) HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 4.4-5.9 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.1-6.9 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.3-6.9 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 6.3-11.9 HG13 ILE 83 - HB VAL 80 far 0 62 0 - 6.4-7.5 HB3 GLN 111 - HB3 MET 68 far 0 96 0 - 9.4-11.5 HB3 LYS 85 - HB VAL 80 far 0 62 0 - 9.7-11.0 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 9.8-11.3 HB ILE 136 - HB VAL 80 far 0 67 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4781 from cnoeabs.peaks (1.61, 1.82, 30.40 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.6-3.0 2.8=100 HB2 LEU 79 - HB VAL 80 far 0 91 0 - 4.8-6.5 HG3 ARG 144 - HB2 ARG 141 far 0 97 0 - 4.9-11.9 HG2 ARG 144 - HB2 ARG 141 far 0 100 0 - 5.4-11.8 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 7.3-10.7 HB3 LEU 64 - HB3 MET 68 far 0 96 0 - 7.6-8.4 HG3 ARG 109 - HB VAL 80 far 0 57 0 - 8.1-11.9 HB3 LEU 26 - HB3 MET 68 far 0 58 0 - 8.2-9.9 HG LEU 108 - HB3 MET 68 far 0 99 0 - 9.2-10.6 HB2 LEU 87 - HB VAL 80 far 0 93 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 4782 from cnoeabs.peaks (1.68, 1.82, 30.40 ppm; 2.85 A): 4 out of 13 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 78 78 100 100 1.8-1.8 1.8=100 HB3 LEU 95 + HB3 MET 68 OK 29 80 40 90 2.2-5.4 3.1/8429=16, ~10942=10...(30) HB2 LEU 95 + HB3 MET 68 OK 27 86 35 90 2.0-5.3 3.1/8429=16, 1985/2.9=10...(31) HB VAL 71 - HB3 MET 68 far 0 86 0 - 5.0-5.5 HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 5.2-8.4 HG LEU 97 - HB3 MET 68 far 0 99 0 - 5.9-10.7 HG LEU 26 - HB3 MET 68 far 0 98 0 - 6.8-9.6 HB2 LYS 85 - HB VAL 80 far 0 82 0 - 8.9-11.1 HG13 ILE 136 - HB VAL 80 far 0 54 0 - 9.3-10.2 HG2 ARG 124 - HB VAL 80 far 0 76 0 - 9.4-12.0 HD2 LYS 93 - HB3 MET 68 far 0 98 0 - 9.5-13.3 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (3.20, 1.82, 30.40 ppm; 3.88 A): 2 out of 10 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 0 95 0 - 5.1-13.3 HD2 ARG 144 - HB2 ARG 141 far 0 87 0 - 5.6-12.9 HD2 ARG 140 - HB2 ARG 141 far 0 81 0 - 5.9-9.8 HD3 ARG 140 - HB2 ARG 141 far 0 93 0 - 7.5-9.8 HA VAL 73 - HB VAL 80 far 0 90 0 - 8.9-9.5 HB3 TYR 117 - HB VAL 80 far 0 84 0 - 9.5-13.5 HA VAL 73 - HB3 MET 68 far 0 94 0 - 9.5-10.0 HD3 ARG 124 - HB VAL 80 far 0 85 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (3.21, 1.82, 30.40 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 0 89 0 - 5.1-13.3 HD2 ARG 144 - HB2 ARG 141 far 0 78 0 - 5.6-12.9 HD2 ARG 140 - HB2 ARG 141 far 0 89 0 - 5.9-9.8 HD3 ARG 140 - HB2 ARG 141 far 0 97 0 - 7.5-9.8 HA VAL 73 - HB VAL 80 far 0 84 0 - 8.9-9.5 HB3 TYR 117 - HB VAL 80 far 0 90 0 - 9.5-13.5 HA VAL 73 - HB3 MET 68 far 0 88 0 - 9.5-10.0 HD3 ARG 124 - HB VAL 80 far 0 91 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4785 from cnoeabs.peaks (8.19, 1.82, 30.40 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 142 + HB2 ARG 141 OK 100 100 100 100 2.2-4.1 7851=86, 7852/1.8=78...(8) H ARG 141 + HB2 ARG 141 OK 98 98 100 100 3.2-3.6 7841=97, 7843/2.8=47...(24) H GLU 131 - HB VAL 80 far 0 94 0 - 6.5-7.2 H ILE 136 - HB VAL 80 far 0 64 0 - 7.7-8.4 H THR 74 - HB3 MET 68 far 0 55 0 - 9.2-9.5 H THR 74 - HB VAL 80 far 0 52 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (8.20, 1.89, 30.40 ppm; 3.67 A): 3 out of 8 assignments used, quality = 1.00: * H ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.1-2.7 7841/1.8=84, 4.0=74...(22) H GLU 142 + HB3 ARG 141 OK 98 98 100 100 2.4-3.0 7852=97, 7851/1.8=65...(11) H ARG 141 + HB3 ARG 140 OK 90 90 100 100 3.1-4.1 7834/1.8=67, 3.2/7825=65...(21) H GLU 142 - HB3 ARG 140 far 0 86 0 - 5.2-6.1 H GLU 142 - HB2 ARG 144 far 0 53 0 - 6.7-11.0 H ARG 141 - HB2 ARG 144 far 0 57 0 - 6.8-13.2 H ILE 136 - HB3 ARG 140 far 0 77 0 - 8.0-8.5 H ILE 136 - HB3 ARG 141 far 0 90 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 4787 from cnoeabs.peaks (4.24, 1.89, 30.40 ppm; 3.28 A): 3 out of 14 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 138 + HB3 ARG 141 OK 53 65 95 85 2.5-4.3 9717=38, 10344/1.8=28...(12) HA ARG 141 + HB3 ARG 140 OK 37 90 50 81 4.1-4.9 ~7834=25, 2.9/7842=23...(15) HA GLU 142 - HB3 ARG 141 far 0 97 0 - 4.2-5.2 HA ARG 141 - HB2 ARG 144 far 0 57 0 - 5.3-11.6 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 6.2-8.6 HA SER 138 - HB3 ARG 140 far 0 53 0 - 6.5-7.5 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.4-7.8 HA ALA 134 - HB3 ARG 141 far 0 63 0 - 7.7-10.1 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 7.8-9.3 HA THR 102 - HB2 ARG 144 far 0 36 0 - 8.1-18.7 HB THR 102 - HB2 ARG 144 far 0 56 0 - 8.4-20.4 HA ALA 134 - HB3 ARG 140 far 0 51 0 - 8.9-9.9 HA ALA 135 - HB3 ARG 140 far 0 60 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4788 from cnoeabs.peaks (1.82, 1.89, 30.40 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.1-6.9 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.3-11.9 HD3 LYS 86 - HB3 ARG 141 far 0 76 0 - 8.8-11.3 HD3 LYS 86 - HB2 ARG 144 far 0 36 0 - 9.0-20.2 HD3 LYS 86 - HB3 ARG 140 far 0 63 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 4789 from cnoeabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 141 + HB3 ARG 141 OK 100 100 - 100 HB3 ARG 140 + HB3 ARG 140 OK 90 90 - 100 HB2 ARG 144 + HB2 ARG 144 OK 46 46 - 100 Peak 4790 from cnoeabs.peaks (1.61, 1.89, 30.40 ppm; 3.28 A): 3 out of 11 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HB3 ARG 140 far 0 90 0 - 4.6-13.7 HG3 ARG 144 - HB3 ARG 140 far 0 85 0 - 4.7-13.4 HG2 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.7-6.8 HG3 ARG 144 - HB3 ARG 141 far 0 97 0 - 5.6-13.2 HG2 ARG 144 - HB3 ARG 141 far 0 100 0 - 6.0-13.0 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.4-13.9 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 8.9-12.0 HG3 ARG 109 - HB2 ARG 144 far 0 29 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 4791 from cnoeabs.peaks (1.68, 1.89, 30.40 ppm; 2.90 A): 2 out of 11 assignments used, quality = 1.00: * HG3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.8-2.9 2.9=96, 1.8/4744=41...(43) HG2 ARG 140 - HB3 ARG 141 far 3 63 5 - 3.8-7.7 HB2 ARG 145 - HB2 ARG 144 far 0 48 0 - 3.9-5.1 HG3 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.9-7.2 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 6.8-15.8 HB2 ARG 145 - HB3 ARG 140 far 0 80 0 - 6.9-17.0 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.0-12.5 HG13 ILE 136 - HB3 ARG 140 far 0 49 0 - 7.8-8.7 HD2 LYS 86 - HB3 ARG 141 far 0 87 0 - 9.1-11.6 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 4792 from cnoeabs.peaks (3.20, 1.89, 30.40 ppm; 3.55 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.7-4.2 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 1.9-3.5 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 67 67 100 100 1.9-3.5 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 49 50 100 100 2.1-3.9 4.0=72, 4931/1.8=31...(34) HD2 ARG 144 + HB2 ARG 144 OK 43 43 100 100 2.1-4.0 4.0=72, 4931/1.8=31...(34) HD3 ARG 144 - HB3 ARG 140 far 8 82 10 - 3.2-15.2 HD2 ARG 140 - HB2 ARG 144 far 2 39 5 - 4.4-16.5 HD2 ARG 144 - HB3 ARG 140 far 0 73 0 - 4.6-15.0 HD2 ARG 140 - HB3 ARG 141 far 0 81 0 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.6-8.9 HD3 ARG 144 - HB3 ARG 141 far 0 95 0 - 5.8-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 48 0 - 6.0-16.5 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 6.4-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (3.21, 1.89, 30.40 ppm; 3.55 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.7-4.2 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 1.9-3.5 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 75 75 100 100 1.9-3.5 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 45 45 100 100 2.1-3.9 4.0=72, 4931/1.8=28...(34) HD2 ARG 144 + HB2 ARG 144 OK 38 38 100 100 2.1-4.0 4.0=72, 4931/1.8=28...(34) HD3 ARG 144 - HB3 ARG 140 far 8 75 10 - 3.2-15.2 HD2 ARG 140 - HB2 ARG 144 far 2 45 5 - 4.4-16.5 HD2 ARG 144 - HB3 ARG 140 far 0 65 0 - 4.6-15.0 HD2 ARG 140 - HB3 ARG 141 far 0 89 0 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.6-8.9 HD3 ARG 144 - HB3 ARG 141 far 0 89 0 - 5.8-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 52 0 - 6.0-16.5 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 6.4-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 78 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4794 from cnoeabs.peaks (8.19, 1.89, 30.40 ppm; 3.67 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 142 + HB3 ARG 141 OK 100 100 100 100 2.4-3.0 7852=100, 7851/1.8=67...(11) H ARG 141 + HB3 ARG 141 OK 98 98 100 100 2.1-2.7 7841/1.8=81, 4.0=74...(22) H ARG 141 + HB3 ARG 140 OK 86 86 100 100 3.1-4.1 3.2/7825=65, 7834/1.8=65...(21) H GLU 142 - HB3 ARG 140 far 0 90 0 - 5.2-6.1 H GLU 142 - HB2 ARG 144 far 0 57 0 - 6.7-11.0 H ARG 141 - HB2 ARG 144 far 0 53 0 - 6.8-13.2 H ILE 136 - HB3 ARG 140 far 0 58 0 - 8.0-8.5 H ILE 136 - HB3 ARG 141 far 0 71 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 4795 from cnoeabs.peaks (8.20, 1.61, 27.30 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.6-3.8 7843=100, 2.9/4772=90...(22) H GLU 142 + HG2 ARG 141 OK 98 98 100 100 2.5-5.0 7852/2.8=81, 3.6/4772=80...(15) H ARG 141 - HG3 ARG 144 far 14 92 15 - 5.0-13.0 H ARG 141 - HG2 ARG 144 far 10 99 10 - 5.3-13.1 H GLU 142 - HG2 ARG 144 far 10 97 10 - 5.0-10.7 H GLU 142 - HG3 ARG 144 poor 7 88 25 31 4.7-10.5 4.6/9753=22, 7853=6, 7853/1.8=5 H ILE 136 - HG2 ARG 141 far 0 90 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 4796 from cnoeabs.peaks (4.24, 1.61, 27.30 ppm; 3.19 A): 2 out of 15 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.4-3.8 4772=99, 4773/1.8=70...(22) HA SER 138 + HG2 ARG 141 OK 37 65 75 75 3.4-4.3 9717/2.8=24...(10) HA GLU 142 - HG2 ARG 141 far 10 97 10 - 3.2-6.6 HA2 GLY 50 - HG3 ARG 49 poor 9 36 25 - 3.8-7.2 HA GLU 142 - HG3 ARG 144 far 4 86 5 - 3.9-8.2 HA ARG 141 - HG3 ARG 144 lone 1 92 30 3 3.1-11.9 3.6/7853=2 HA ARG 141 - HG2 ARG 144 lone 1 99 25 2 3.5-11.7 3.6/7853=2 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 4.6-8.1 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 4.8-9.3 HA ALA 134 - HG2 ARG 141 far 0 63 0 - 6.8-10.3 HA SER 138 - HG3 ARG 144 far 0 55 0 - 8.3-15.6 HA ALA 135 - HG2 ARG 141 far 0 73 0 - 8.4-9.9 HA SER 138 - HG2 ARG 144 far 0 64 0 - 8.5-15.8 HA THR 102 - HG2 ARG 144 far 0 74 0 - 9.1-19.2 HA THR 102 - HG3 ARG 144 far 0 64 0 - 9.4-18.7 Violated in 2 structures by 0.04 A. Peak 4797 from cnoeabs.peaks (1.82, 1.61, 27.30 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.6-3.0 2.8=100 HB2 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.9-11.9 HB2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.4-11.8 HD3 LYS 86 - HG3 ARG 144 far 0 64 0 - 7.4-18.6 HD3 LYS 86 - HG2 ARG 144 far 0 74 0 - 9.0-18.3 HD3 LYS 86 - HG2 ARG 141 far 0 76 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (1.89, 1.61, 27.30 ppm; 2.89 A): 3 out of 14 assignments used, quality = 1.00: * HB3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 88 89 100 100 2.2-3.0 3.0=94, 1.8/4904=34...(41) HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=94, 1.8/4897=33...(41) HB2 LYS 48 - HG3 ARG 49 poor 16 45 35 - 3.3-7.9 HB3 LYS 48 - HG3 ARG 49 poor 13 53 25 - 3.5-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 99 0 - 4.6-13.7 HB3 ARG 140 - HG3 ARG 144 far 0 91 0 - 4.7-13.4 HB3 ARG 140 - HG2 ARG 141 far 0 100 0 - 4.7-6.8 HB3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.6-13.2 HB3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.0-13.0 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 7.4-13.9 HB2 LYS 86 - HG3 ARG 144 far 0 52 0 - 8.4-19.5 HB ILE 136 - HG2 ARG 141 far 0 73 0 - 8.5-11.0 HB2 LYS 86 - HG2 ARG 144 far 0 61 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 4799 from cnoeabs.peaks (1.61, 1.61, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + HG2 ARG 141 OK 100 100 - 100 HG2 ARG 144 + HG2 ARG 144 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 87 87 - 100 HG3 ARG 49 + HG3 ARG 49 OK 58 58 - 100 Peak 4800 from cnoeabs.peaks (1.68, 1.61, 27.30 ppm; 2.50 A): 1 out of 12 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 3.4-8.1 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 3.6-7.6 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 4.3-8.4 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.5-13.1 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.6-12.9 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 4.8-6.8 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 5.7-15.8 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 5.8-15.6 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 6.0-7.1 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 9.0-16.5 HD2 LYS 86 - HG3 ARG 144 far 0 75 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 4801 from cnoeabs.peaks (3.20, 1.61, 27.30 ppm; 3.57 A): 6 out of 20 assignments used, quality = 1.00: * HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 85 85 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 83 83 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 75 75 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 144 far 8 79 10 - 4.0-15.7 HD2 ARG 140 - HG3 ARG 144 far 7 69 10 - 4.2-15.3 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.5-13.7 HD2 ARG 140 - HG2 ARG 141 far 0 81 0 - 4.8-9.2 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 92 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 95 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 82 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 53 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 87 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 50 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4802 from cnoeabs.peaks (3.21, 1.61, 27.30 ppm; 3.54 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 77 77 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 66 66 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 144 far 9 87 10 - 4.0-15.7 HD2 ARG 140 - HG3 ARG 144 far 8 77 10 - 4.2-15.3 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.5-13.7 HD2 ARG 140 - HG2 ARG 141 far 0 89 0 - 4.8-9.2 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 96 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 89 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 87 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 57 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 78 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 54 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (8.19, 1.61, 27.30 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 142 + HG2 ARG 141 OK 100 100 100 100 2.5-5.0 7852/2.8=83, 3.6/4772=80...(15) H ARG 141 + HG2 ARG 141 OK 98 98 100 100 2.6-3.8 7843=97, 2.9/4772=90...(22) H ARG 141 - HG3 ARG 144 far 13 88 15 - 5.0-13.0 H GLU 142 - HG2 ARG 144 far 10 99 10 - 5.0-10.7 H ARG 141 - HG2 ARG 144 far 10 97 10 - 5.3-13.1 H GLU 142 - HG3 ARG 144 poor 7 92 25 32 4.7-10.5 4.6/9753=22, 7853=6, 7853/1.8=5 H ILE 136 - HG2 ARG 141 far 0 71 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 4804 from cnoeabs.peaks (8.20, 1.68, 27.30 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.1-4.4 7841/2.8=86, 2.9/4773=85...(24) H GLU 142 + HG3 ARG 141 OK 98 98 100 100 3.4-4.9 7854=88, 7852/2.8=79...(14) H ILE 136 - HG3 ARG 141 far 0 90 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (4.24, 1.68, 27.30 ppm; 3.59 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.1-3.6 4773=100, 4772/1.8=88...(21) HA SER 138 - HG3 ARG 141 poor 13 65 20 - 2.6-6.0 HA GLU 142 - HG3 ARG 141 far 10 97 10 - 3.3-6.4 HB THR 99 - HG2 ARG 89 poor 7 36 20 - 3.8-13.4 HA LYS 93 - HG2 ARG 89 far 0 51 0 - 6.4-10.0 HB THR 92 - HG2 ARG 89 far 0 68 0 - 6.7-8.9 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 7.8-11.5 HA ALA 134 - HG3 ARG 141 far 0 63 0 - 7.9-11.6 HA LYS 85 - HG2 ARG 89 far 0 60 0 - 8.7-12.4 Violated in 2 structures by 0.00 A. Peak 4806 from cnoeabs.peaks (1.82, 1.68, 27.30 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 LYS 93 - HG2 ARG 89 far 0 52 0 - 5.4-9.3 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 6.5-12.5 HB3 MET 68 - HG LEU 26 far 0 68 0 - 6.8-9.6 HB3 LYS 24 - HG LEU 26 far 0 39 0 - 8.2-10.3 HB3 LEU 72 - HG2 ARG 89 far 0 58 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4807 from cnoeabs.peaks (1.89, 1.68, 27.30 ppm; 2.93 A): 2 out of 15 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 62 62 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG2 ARG 89 far 0 69 0 - 4.1-7.9 HB2 LYS 86 - HG2 ARG 89 far 0 36 0 - 4.3-10.1 HB3 ARG 140 - HG3 ARG 141 far 0 100 0 - 4.9-7.2 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 7.0-12.5 HB2 LYS 24 - HG LEU 26 far 0 61 0 - 7.3-9.9 HB3 LEU 69 - HG LEU 26 far 0 54 0 - 7.5-10.9 HB3 LYS 85 - HG2 ARG 89 far 0 40 0 - 7.8-12.2 QE MET 68 - HG LEU 26 far 0 51 0 - 8.2-11.0 HB2 LYS 36 - HG LEU 26 far 0 57 0 - 8.3-11.4 HB ILE 136 - HG3 ARG 141 far 0 73 0 - 8.5-12.0 HB ILE 101 - HG2 ARG 89 far 0 61 0 - 9.1-12.2 HG LEU 69 - HG LEU 26 far 0 35 0 - 9.7-12.4 HG13 ILE 83 - HG2 ARG 89 far 0 40 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4808 from cnoeabs.peaks (1.61, 1.68, 27.30 ppm; 2.50 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 26 + HG LEU 26 OK 27 34 100 81 2.4-3.0 3.0=60, 3.9/6083=19...(7) HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 4.5-13.1 HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 4.6-12.9 HB2 LEU 87 - HG2 ARG 89 far 0 65 0 - 5.3-8.8 HB3 LEU 64 - HG LEU 26 far 0 63 0 - 6.5-8.4 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 9.0-12.0 HD2 LYS 24 - HG LEU 26 far 0 46 0 - 9.2-11.2 HG3 LYS 36 - HG LEU 26 far 0 60 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (1.68, 1.68, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 141 + HG3 ARG 141 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 66 66 - 100 HG2 ARG 89 + HG2 ARG 89 OK 55 55 - 100 Peak 4810 from cnoeabs.peaks (3.20, 1.68, 27.30 ppm; 3.30 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 141 far 5 95 5 - 4.1-14.4 HD2 ARG 140 - HG3 ARG 141 far 0 81 0 - 4.9-10.1 HD2 ARG 144 - HG3 ARG 141 far 0 87 0 - 5.1-14.1 HD3 ARG 140 - HG3 ARG 141 far 0 93 0 - 6.4-10.3 HD2 ARG 55 - HG LEU 26 far 0 48 0 - 8.0-14.6 HD3 ARG 55 - HG LEU 26 far 0 57 0 - 8.8-14.5 HA VAL 73 - HG2 ARG 89 far 0 62 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4811 from cnoeabs.peaks (3.21, 1.68, 27.30 ppm; 3.33 A): 3 out of 10 assignments used, quality = 1.00: * HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 36 36 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 141 far 4 89 5 - 4.1-14.4 HD2 ARG 140 - HG3 ARG 141 far 0 89 0 - 4.9-10.1 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 5.1-14.1 HD3 ARG 140 - HG3 ARG 141 far 0 97 0 - 6.4-10.3 HD2 ARG 55 - HG LEU 26 far 0 41 0 - 8.0-14.6 HD3 ARG 55 - HG LEU 26 far 0 51 0 - 8.8-14.5 HA VAL 73 - HG2 ARG 89 far 0 57 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (8.19, 1.68, 27.30 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 142 + HG3 ARG 141 OK 100 100 100 100 3.4-4.9 7854=91, 7852/2.8=81...(14) H ARG 141 + HG3 ARG 141 OK 98 98 100 100 2.1-4.4 2.9/4773=85, 7841/2.8=84...(24) H ILE 136 - HG3 ARG 141 far 0 71 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 4814 from cnoeabs.peaks (4.24, 3.20, 43.40 ppm; 5.41 A): 7 out of 25 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.0-4.8 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.1-4.8 5.2=100 HA GLU 142 + HD3 ARG 141 OK 75 95 85 93 5.0-7.2 ~7854=49, 4778/3.5=40...(7) HA SER 138 + HD3 ARG 141 OK 55 64 90 97 3.6-6.6 9715/1.8=52, 9717/3.5=47...(7) HA SER 138 + HD2 ARG 141 OK 54 65 85 97 2.1-6.4 9715=47, 9717/3.5=47...(7) HA GLU 142 + HD2 ARG 141 OK 50 97 55 93 5.1-7.9 ~7854=49, 4778/3.5=40...(7) HA ARG 141 + HD3 ARG 140 OK 32 80 40 99 5.0-7.8 ~7837=51, ~7834=49...(15) HA ARG 141 - HD2 ARG 144 poor 20 65 30 - 4.2-12.8 HA GLU 142 - HD3 ARG 144 poor 15 77 20 - 5.7-10.4 HA GLU 142 - HD2 ARG 144 poor 12 60 20 - 4.0-9.8 HA ARG 141 - HD3 ARG 144 lone 1 84 30 2 2.8-12.8 HA THR 102 - HD3 ARG 144 far 0 57 0 - 6.8-20.5 HA ALA 134 - HD2 ARG 141 far 0 63 0 - 6.9-11.0 HA SER 138 - HD3 ARG 140 far 0 45 0 - 7.5-9.2 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.6-11.9 HA THR 102 - HD2 ARG 144 far 0 42 0 - 7.6-19.6 HB THR 102 - HD3 ARG 144 far 0 83 0 - 7.9-21.2 HA ALA 134 - HD3 ARG 140 far 0 43 0 - 8.1-10.4 HA ALA 134 - HD3 ARG 141 far 0 61 0 - 8.5-11.6 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 8.7-11.0 HA SER 138 - HD3 ARG 144 far 0 48 0 - 8.7-17.2 HB THR 102 - HD2 ARG 144 far 0 64 0 - 9.1-21.2 HA SER 138 - HD2 ARG 144 far 0 36 0 - 9.1-17.2 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 9.2-12.0 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (1.82, 3.20, 43.40 ppm; 4.57 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.0-3.6 3.5=100 HB2 ARG 141 - HD3 ARG 144 far 4 84 5 - 5.1-13.3 HB2 ARG 141 - HD2 ARG 144 far 0 65 0 - 5.6-12.9 HB2 MET 11 - HD3 ARG 55 far 0 65 0 - 6.7-27.2 HB2 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.5-9.8 HD3 LYS 86 - HD2 ARG 144 far 0 42 0 - 8.1-19.5 HD3 LYS 86 - HD3 ARG 144 far 0 57 0 - 8.5-19.2 Violated in 0 structures by 0.00 A. Peak 4816 from cnoeabs.peaks (1.89, 3.20, 43.40 ppm; 4.03 A): 5 out of 22 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.7-4.2 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 1.9-3.5 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.1-3.9 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.1-4.0 4.0=100 HB3 ARG 140 - HD3 ARG 144 poor 17 83 20 - 3.2-15.2 HB3 ARG 140 - HD2 ARG 144 far 3 65 5 - 4.6-15.0 HB ILE 136 - HD3 ARG 140 far 0 52 0 - 5.1-6.9 HB3 ARG 140 - HD3 ARG 141 far 0 99 0 - 5.6-8.9 HB3 ARG 141 - HD3 ARG 144 far 0 84 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 100 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 67 0 - 6.0-16.5 HB3 ARG 141 - HD3 ARG 140 far 0 80 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 6.6-13.4 HB3 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.7-14.1 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 7.3-13.8 HB2 LYS 86 - HD2 ARG 144 far 0 34 0 - 8.1-20.5 HB2 LYS 86 - HD3 ARG 144 far 0 46 0 - 8.8-19.8 HB ILE 136 - HD2 ARG 141 far 0 73 0 - 8.8-12.2 HB3 GLN 111 - HD3 ARG 55 far 0 63 0 - 9.1-15.2 HB ILE 101 - HD3 ARG 144 far 0 75 0 - 9.4-23.5 HB ILE 136 - HD3 ARG 144 far 0 55 0 - 9.7-21.2 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (1.61, 3.20, 43.40 ppm; 3.74 A): 6 out of 18 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 78 78 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 65 65 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 61 61 100 100 2.2-3.0 3.0=100 HG2 ARG 144 - HD3 ARG 141 far 5 99 5 - 4.5-13.7 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 5.1-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 5.1-14.0 HG2 ARG 144 - HD3 ARG 140 far 0 79 0 - 5.3-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 84 0 - 5.5-15.5 HG3 ARG 144 - HD3 ARG 140 far 0 75 0 - 5.7-16.2 HG2 ARG 141 - HD3 ARG 140 far 0 80 0 - 5.9-10.0 HG2 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.3-15.4 HG3 ARG 109 - HD3 ARG 140 far 0 43 0 - 7.9-11.1 HB3 LEU 64 - HD3 ARG 55 far 0 63 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 46 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4818 from cnoeabs.peaks (1.68, 3.20, 43.40 ppm; 3.93 A): 3 out of 17 assignments used, quality = 1.00: * HG3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HB2 ARG 145 - HD2 ARG 144 poor 14 56 25 - 3.7-8.2 HB2 ARG 145 - HD3 ARG 144 far 7 73 10 - 3.5-7.7 HG3 ARG 141 - HD3 ARG 144 far 4 84 5 - 4.1-14.4 HG2 ARG 140 - HD3 ARG 144 far 2 46 5 - 4.8-17.4 HG3 ARG 141 - HD2 ARG 144 far 0 65 0 - 5.1-14.1 HG13 ILE 136 - HD3 ARG 140 far 0 41 0 - 6.0-8.1 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 6.3-9.9 HG3 ARG 141 - HD3 ARG 140 far 0 80 0 - 6.4-10.3 HG2 ARG 140 - HD2 ARG 144 far 0 34 0 - 6.5-17.2 HG2 ARG 140 - HD3 ARG 141 far 0 61 0 - 6.6-10.1 HB ILE 58 - HD3 ARG 55 far 0 53 0 - 6.8-11.6 HB2 ARG 145 - HD3 ARG 140 far 0 70 0 - 6.9-19.9 HG LEU 26 - HD3 ARG 55 far 0 67 0 - 8.8-14.5 HD2 LYS 86 - HD2 ARG 144 far 0 50 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (3.20, 3.20, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD3 ARG 144 + HD3 ARG 144 OK 75 75 - 100 HD3 ARG 140 + HD3 ARG 140 OK 70 70 - 100 HD3 ARG 55 + HD3 ARG 55 OK 57 57 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 Peak 4820 from cnoeabs.peaks (3.21, 3.20, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD3 ARG 55 + HD3 ARG 55 OK 51 51 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Reference assignment not found: HD3 ARG 141 - HD2 ARG 141 Peak 4823 from cnoeabs.peaks (4.24, 3.21, 43.40 ppm; 5.60 A): 8 out of 25 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.1-4.8 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.0-4.8 5.2=100 HA GLU 142 + HD3 ARG 141 OK 78 97 85 95 5.0-7.2 ~7854=52, 4778/3.5=41...(7) HA SER 138 + HD2 ARG 141 OK 62 64 100 97 2.1-6.4 9717/3.5=48...(7) HA SER 138 + HD3 ARG 141 OK 60 65 95 97 3.6-6.6 9715/1.8=52, 9717/3.5=48...(7) HA ARG 141 + HD3 ARG 140 OK 54 91 60 99 5.0-7.8 ~7837=55, ~7834=53...(15) HA GLU 142 + HD2 ARG 141 OK 54 95 60 95 5.1-7.9 ~7854=52, 4778/3.5=41...(7) HA ARG 141 + HD2 ARG 140 OK 34 69 50 99 3.3-7.8 ~7837=55, ~7834=53...(15) HA GLU 142 - HD3 ARG 144 poor 13 63 20 - 5.7-10.4 HA ARG 141 - HD3 ARG 144 lone 1 70 30 2 2.8-12.8 HA SER 138 - HD2 ARG 140 far 0 38 0 - 6.6-9.2 HA THR 102 - HD3 ARG 144 far 0 45 0 - 6.8-20.5 HA ALA 134 - HD2 ARG 141 far 0 61 0 - 6.9-11.0 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 7.3-11.0 HA SER 138 - HD3 ARG 140 far 0 54 0 - 7.5-9.2 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.6-11.9 HB THR 102 - HD3 ARG 144 far 0 68 0 - 7.9-21.2 HA ALA 134 - HD3 ARG 140 far 0 52 0 - 8.1-10.4 HA ALA 134 - HD3 ARG 141 far 0 63 0 - 8.5-11.6 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 8.7-11.0 HA SER 138 - HD3 ARG 144 far 0 38 0 - 8.7-17.2 HA ALA 134 - HD2 ARG 140 far 0 36 0 - 8.8-10.3 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 9.2-12.0 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 9.6-10.9 HA ALA 135 - HD2 ARG 140 far 0 43 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4824 from cnoeabs.peaks (1.82, 3.21, 43.40 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.0-3.6 3.5=100 HB2 ARG 141 - HD3 ARG 144 far 3 70 5 - 5.1-13.3 HB2 ARG 141 - HD2 ARG 140 far 0 69 0 - 5.9-9.8 HB2 MET 11 - HD3 ARG 55 far 0 51 0 - 6.7-27.2 HB2 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.5-9.8 HD3 LYS 86 - HD3 ARG 144 far 0 45 0 - 8.5-19.2 Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (1.89, 3.21, 43.40 ppm; 4.07 A): 5 out of 22 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.7-4.2 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-4.1 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 68 68 100 100 1.9-3.5 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.1-3.9 4.0=100 HB3 ARG 140 - HD3 ARG 144 poor 14 69 20 - 3.2-15.2 HB2 ARG 144 - HD2 ARG 140 far 3 57 5 - 4.4-16.5 HB3 ARG 141 - HD2 ARG 140 far 0 69 0 - 5.0-9.2 HB ILE 136 - HD3 ARG 140 far 0 61 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 43 0 - 5.3-7.6 HB3 ARG 140 - HD3 ARG 141 far 0 100 0 - 5.6-8.9 HB3 ARG 141 - HD3 ARG 144 far 0 70 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 99 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 78 0 - 6.0-16.5 HB3 ARG 141 - HD3 ARG 140 far 0 91 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 6.6-13.4 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 7.3-13.8 HB2 LYS 86 - HD3 ARG 144 far 0 36 0 - 8.8-19.8 HB ILE 136 - HD2 ARG 141 far 0 71 0 - 8.8-12.2 HB3 GLN 111 - HD3 ARG 55 far 0 50 0 - 9.1-15.2 HB ILE 101 - HD3 ARG 144 far 0 61 0 - 9.4-23.5 HB ILE 136 - HD3 ARG 144 far 0 44 0 - 9.7-21.2 Violated in 0 structures by 0.00 A. Peak 4826 from cnoeabs.peaks (1.61, 3.21, 43.40 ppm; 3.67 A): 4 out of 19 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 140 far 7 68 10 - 4.0-15.7 HG3 ARG 144 - HD2 ARG 140 far 6 64 10 - 4.2-15.3 HG2 ARG 144 - HD3 ARG 141 far 5 100 5 - 4.5-13.7 HG2 ARG 141 - HD2 ARG 140 far 0 69 0 - 4.8-9.2 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 5.1-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 5.1-14.0 HG2 ARG 144 - HD3 ARG 140 far 0 91 0 - 5.3-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 70 0 - 5.5-15.5 HG3 ARG 144 - HD3 ARG 140 far 0 86 0 - 5.7-16.2 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 5.9-10.0 HG3 ARG 109 - HD2 ARG 140 far 0 36 0 - 7.3-12.1 HG3 ARG 109 - HD3 ARG 140 far 0 52 0 - 7.9-11.1 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 36 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4827 from cnoeabs.peaks (1.68, 3.21, 43.40 ppm; 4.00 A): 4 out of 17 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 36 36 100 100 2.2-3.0 2.9=100 HB2 ARG 145 - HD3 ARG 144 far 6 60 10 - 3.5-7.7 HG3 ARG 141 - HD3 ARG 144 far 3 70 5 - 4.1-14.4 HG2 ARG 140 - HD3 ARG 144 far 2 36 5 - 4.8-17.4 HG3 ARG 141 - HD2 ARG 140 far 0 69 0 - 4.9-10.1 HG13 ILE 136 - HD3 ARG 140 far 0 50 0 - 6.0-8.1 HG13 ILE 136 - HD2 ARG 140 far 0 34 0 - 6.1-9.1 HG2 ARG 140 - HD2 ARG 141 far 0 61 0 - 6.3-9.9 HG3 ARG 141 - HD3 ARG 140 far 0 91 0 - 6.4-10.3 HG2 ARG 140 - HD3 ARG 141 far 0 63 0 - 6.6-10.1 HB ILE 58 - HD3 ARG 55 far 0 41 0 - 6.8-11.6 HB2 ARG 145 - HD2 ARG 140 far 0 59 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 81 0 - 6.9-19.9 HG LEU 26 - HD3 ARG 55 far 0 52 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (3.20, 3.21, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 81 81 - 100 HD3 ARG 144 + HD3 ARG 144 OK 61 61 - 100 HD2 ARG 140 + HD2 ARG 140 OK 49 49 - 100 HD3 ARG 55 + HD3 ARG 55 OK 45 45 - 100 Reference assignment not found: HD2 ARG 141 - HD3 ARG 141 Peak 4829 from cnoeabs.peaks (3.21, 3.21, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 86 86 - 100 HD3 ARG 144 + HD3 ARG 144 OK 55 55 - 100 HD2 ARG 140 + HD2 ARG 140 OK 55 55 - 100 HD3 ARG 55 + HD3 ARG 55 OK 40 40 - 100 Peak 4831 from cnoeabs.peaks (8.19, 4.25, 56.56 ppm; 3.31 A): 3 out of 5 assignments used, quality = 1.00: * H GLU 142 + HA GLU 142 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 142 + HA ARG 141 OK 84 86 100 98 3.5-3.6 3.6=80, 7852/3.0=48...(10) H ARG 141 + HA ARG 141 OK 82 82 100 100 2.7-2.8 2.9=100 H ARG 141 - HA GLU 142 far 0 98 0 - 5.3-5.6 H ILE 136 - HA ARG 141 far 0 54 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4832 from cnoeabs.peaks (4.25, 4.25, 56.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 142 + HA GLU 142 OK 100 100 - 100 HA ARG 141 + HA ARG 141 OK 80 80 - 100 Peak 4833 from cnoeabs.peaks (1.98, 4.25, 56.56 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.9-3.0 4839=84, 1.8/4834=68...(27) HB2 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-6.1 Violated in 20 structures by 0.20 A. Peak 4834 from cnoeabs.peaks (2.10, 4.25, 56.56 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.4-2.8 4846=82, 1.8/4833=61...(25) HB3 GLU 142 - HA ARG 141 far 0 86 0 - 6.4-6.6 Violated in 8 structures by 0.05 A. Peak 4835 from cnoeabs.peaks (2.32, 4.25, 56.56 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.1-3.3 4853=86, 1.8/4836=74...(23) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.9-6.9 Violated in 6 structures by 0.02 A. Peak 4836 from cnoeabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.0-3.2 4860=64, 1.8/4835=63...(14) HG3 GLU 142 - HA ARG 141 far 0 86 0 - 5.0-6.6 Violated in 10 structures by 0.03 A. Peak 4837 from cnoeabs.peaks (8.27, 4.25, 56.56 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 143 + HA GLU 142 OK 100 100 100 100 2.1-2.6 7865=100, 7870/10518=52...(11) H GLY 143 - HA ARG 141 far 9 86 10 - 3.9-6.6 Violated in 0 structures by 0.00 A. Peak 4838 from cnoeabs.peaks (8.19, 1.98, 29.77 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.1-2.7 7858=100, 7859/1.8=70...(15) H ARG 141 - HB2 GLU 142 far 0 98 0 - 4.4-5.5 H ILE 136 - HB2 GLU 142 far 0 71 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 4839 from cnoeabs.peaks (4.25, 1.98, 29.77 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.9-3.0 4833=100, 4834/1.8=75...(28) HA SER 138 - HB2 GLU 142 far 0 90 0 - 4.8-7.8 HA ARG 140 - HB2 GLU 142 far 0 63 0 - 4.8-6.6 HA ARG 141 - HB2 GLU 142 far 0 97 0 - 5.5-6.1 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 8.7-11.5 Violated in 13 structures by 0.05 A. Peak 4840 from cnoeabs.peaks (1.98, 1.98, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HB2 GLU 142 OK 100 100 - 100 Peak 4841 from cnoeabs.peaks (2.10, 1.98, 29.77 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4842 from cnoeabs.peaks (2.32, 1.98, 29.77 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4843 from cnoeabs.peaks (2.27, 1.98, 29.77 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=91, 4836/4833=47...(22) Violated in 1 structures by 0.00 A. Peak 4844 from cnoeabs.peaks (8.27, 1.98, 29.77 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HB2 GLU 142 OK 100 100 100 100 3.7-4.5 4.7=100 Violated in 0 structures by 0.00 A. Peak 4845 from cnoeabs.peaks (8.19, 2.10, 29.77 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 142 + HB3 GLU 142 OK 100 100 100 100 3.4-3.6 7859=100, 7858/1.8=88...(14) H GLU 131 + HB2 GLU 131 OK 82 82 100 100 3.2-3.5 7650=94, 4447/1.8=58...(26) H ARG 141 - HB3 GLU 142 far 0 98 0 - 5.9-6.7 H ILE 136 - HB2 GLU 131 far 0 54 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 4846 from cnoeabs.peaks (4.25, 2.10, 29.77 ppm; 2.85 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.4-2.8 4834=100, 4833/1.8=68...(28) HA ARG 140 - HB3 GLU 142 far 0 63 0 - 5.6-7.3 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 6.2-7.0 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 6.4-6.6 HA SER 138 - HB3 GLU 142 far 0 90 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 4847 from cnoeabs.peaks (1.98, 2.10, 29.77 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 113 - HB2 GLU 131 far 0 82 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4848 from cnoeabs.peaks (2.10, 2.10, 29.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HB3 GLU 142 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 80 80 - 100 Peak 4849 from cnoeabs.peaks (2.32, 2.10, 29.77 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 GLU 120 - HB2 GLU 131 far 0 83 0 - 8.5-14.5 HG2 GLU 120 - HB2 GLU 131 far 0 58 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 4850 from cnoeabs.peaks (2.27, 2.10, 29.77 ppm; 2.86 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.7-3.0 3.0=87, 1.8/4855=69...(21) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.4-2.8 2.9=94, 4435/3.0=38...(20) HG3 GLU 81 - HB2 GLU 131 far 0 76 0 - 6.7-10.4 HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 7.6-8.8 HG2 GLU 120 - HB2 GLU 131 far 0 54 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 4851 from cnoeabs.peaks (8.27, 2.10, 29.77 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HB3 GLU 142 OK 100 100 100 100 2.6-4.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (8.19, 2.32, 36.46 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 142 + HG2 GLU 142 OK 100 100 100 100 3.3-3.7 7860=100, 7861/1.8=86...(13) H ARG 124 - HG3 GLU 120 poor 19 55 35 - 4.2-6.9 H THR 74 - HG3 GLU 120 far 0 37 0 - 5.5-9.1 H ARG 141 - HG2 GLU 142 far 0 98 0 - 5.6-6.8 H GLU 131 - HG3 GLU 120 far 0 74 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 4853 from cnoeabs.peaks (4.25, 2.32, 36.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.1-3.3 4835=100, 4836/1.8=80...(23) HA SER 138 - HG2 GLU 142 far 0 90 0 - 4.5-8.7 HA ARG 141 - HG2 GLU 142 far 0 97 0 - 5.9-6.9 HA ARG 140 - HG2 GLU 142 far 0 63 0 - 7.1-8.3 HA ALA 135 - HG2 GLU 142 far 0 95 0 - 8.7-13.6 HA LYS 85 - HG2 GLU 142 far 0 71 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 4854 from cnoeabs.peaks (1.98, 2.32, 36.46 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 20 72 60 47 2.0-6.1 9495/9494=19...(11) QE MET 113 - HG3 GLU 120 far 0 74 0 - 7.2-11.5 HG3 GLU 122 - HG3 GLU 120 far 0 57 0 - 8.0-10.2 HB3 GLU 75 - HG3 GLU 120 far 0 74 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 4855 from cnoeabs.peaks (2.10, 2.32, 36.46 ppm; 2.76 A): 1 out of 7 assignments used, quality = 0.99: * HB3 GLU 142 + HG2 GLU 142 OK 99 100 100 99 2.3-2.9 3.0=78, 4834/4835=41...(21) HB VAL 73 - HG3 GLU 120 far 0 53 0 - 5.9-8.9 HG2 PRO 118 - HG3 GLU 120 far 0 72 0 - 7.1-10.6 HB2 PRO 129 - HG3 GLU 120 far 0 57 0 - 7.8-13.3 HG2 GLU 122 - HG3 GLU 120 far 0 59 0 - 8.3-10.9 HB2 GLU 131 - HG3 GLU 120 far 0 72 0 - 8.5-14.5 HB2 GLU 75 - HG3 GLU 120 far 0 49 0 - 9.1-12.9 Violated in 7 structures by 0.04 A. Peak 4856 from cnoeabs.peaks (2.32, 2.32, 36.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HG2 GLU 142 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 74 74 - 100 Peak 4857 from cnoeabs.peaks (2.27, 2.32, 36.46 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 120 + HG3 GLU 120 OK 47 47 100 100 1.8-1.8 1.8=100 HG2 MET 113 - HG3 GLU 120 far 0 51 0 - 6.2-11.5 HB3 MET 113 - HG3 GLU 120 far 0 77 0 - 7.0-12.6 HG3 GLU 81 - HG3 GLU 120 far 0 68 0 - 7.4-11.6 HG3 PRO 129 - HG3 GLU 120 far 0 71 0 - 8.3-13.8 HG2 GLU 131 - HG3 GLU 120 far 0 77 0 - 8.4-15.9 Violated in 0 structures by 0.00 A. Peak 4858 from cnoeabs.peaks (8.27, 2.32, 36.46 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 143 + HG2 GLU 142 OK 100 100 100 100 3.5-4.8 4.9=100 H VAL 71 - HG3 GLU 120 far 2 41 5 - 6.9-11.6 Violated in 0 structures by 0.00 A. Peak 4859 from cnoeabs.peaks (8.19, 2.27, 36.46 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.9-3.7 7861=100, 7860/1.8=77...(13) H GLU 131 + HG2 GLU 131 OK 84 84 100 100 3.4-4.5 7652=98, 4461/1.8=76...(21) H THR 74 - HG3 GLU 75 poor 11 36 30 - 4.2-5.1 H ARG 141 - HG3 GLU 142 poor 9 98 25 36 4.3-6.9 4.6/7861=36 H ILE 136 - HG2 GLU 131 far 0 55 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 4860 from cnoeabs.peaks (4.25, 2.27, 36.46 ppm; 3.52 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.0-3.2 4836=100, 4835/1.8=81...(14) HA SER 138 - HG3 GLU 142 far 5 90 5 - 4.0-8.2 HA ARG 141 - HG3 GLU 142 far 0 97 0 - 5.0-6.6 HA ARG 140 - HG3 GLU 142 far 0 63 0 - 5.6-8.3 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.1-8.9 HB THR 99 - HG2 GLU 90 far 0 61 0 - 7.0-15.1 HB THR 92 - HG2 GLU 90 far 0 75 0 - 8.6-10.1 HB THR 99 - HG3 GLU 90 far 0 35 0 - 8.7-15.9 HA ALA 135 - HG3 GLU 142 far 0 95 0 - 8.8-12.8 HA LYS 85 - HG2 GLU 90 far 0 46 0 - 8.9-11.2 HB THR 92 - HG3 GLU 90 far 0 45 0 - 9.1-10.5 HA LYS 85 - HG3 GLU 90 far 0 26 0 - 9.1-11.3 HA LEU 95 - HG3 GLU 75 far 0 50 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 4861 from cnoeabs.peaks (1.98, 2.27, 36.46 ppm; 2.90 A): 4 out of 8 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.3-2.9 4843=100, 4833/4836=47...(20) HB3 GLU 75 + HG3 GLU 75 OK 72 72 100 100 2.3-3.0 3.0=93, 2227/1.8=68...(24) HB3 GLU 90 + HG2 GLU 90 OK 53 54 100 98 2.2-3.0 3.0=92, 3.0/2911=18...(14) HB3 GLU 90 + HG3 GLU 90 OK 30 31 100 98 2.2-3.0 3.0=92, 3.0/2911=17...(15) HB3 GLU 90 - HG3 GLU 75 far 0 54 0 - 4.8-6.9 QE MET 113 - HG2 GLU 131 far 0 84 0 - 7.8-11.8 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 8.2-10.1 HB3 GLU 75 - HG2 GLU 90 far 0 73 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 4862 from cnoeabs.peaks (2.10, 2.27, 36.46 ppm; 2.68 A): 3 out of 7 assignments used, quality = 1.00: * HB3 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.7-3.0 3.0=71, 4855/1.8=62...(21) HB2 GLU 131 + HG2 GLU 131 OK 81 82 100 99 2.4-2.8 2.9=77, 3.0/4435=33...(20) HB2 GLU 75 + HG3 GLU 75 OK 48 48 100 100 2.3-3.0 3.0=73, 1.8/2222=48...(23) HB VAL 73 - HG3 GLU 75 far 0 52 0 - 5.7-6.5 HB2 GLU 75 - HG3 GLU 90 far 0 27 0 - 8.1-9.9 HB2 PRO 129 - HG2 GLU 131 far 0 66 0 - 8.3-10.0 HB2 GLU 75 - HG2 GLU 90 far 0 48 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 4863 from cnoeabs.peaks (2.32, 2.27, 36.46 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 120 - HG2 GLU 131 far 0 85 0 - 8.4-15.9 HG2 GLU 120 - HG2 GLU 131 far 0 60 0 - 8.4-14.9 HG2 GLU 120 - HG3 GLU 75 far 0 50 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 4864 from cnoeabs.peaks (2.27, 2.27, 36.46 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 142 + HG3 GLU 142 OK 100 100 - 100 HG2 GLU 131 + HG2 GLU 131 OK 87 87 - 100 HG2 GLU 90 + HG2 GLU 90 OK 76 76 - 100 HG3 GLU 75 + HG3 GLU 75 OK 64 64 - 100 HG3 GLU 90 + HG3 GLU 90 OK 35 35 - 100 Peak 4865 from cnoeabs.peaks (8.27, 2.27, 36.46 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 143 + HG3 GLU 142 OK 100 100 100 100 3.1-5.4 4.9=100 H VAL 71 + HG3 GLU 75 OK 40 40 100 99 6.1-7.1 4.0/8512=96, 3.9/9971=65...(6) Violated in 0 structures by 0.00 A. Peak 4866 from cnoeabs.peaks (8.27, 3.93, 45.14 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HA2 GLY 143 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4867 from cnoeabs.peaks (3.93, 3.93, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA2 GLY 143 OK 100 100 - 100 Peak 4868 from cnoeabs.peaks (3.97, 3.93, 45.14 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 143 + HA2 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HA2 GLY 143 far 0 93 0 - 8.8-14.3 HB3 SER 103 - HA2 GLY 143 far 0 97 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 4869 from cnoeabs.peaks (8.03, 3.93, 45.14 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 144 + HA2 GLY 143 OK 100 100 100 100 2.3-3.6 3.5=100 H ARG 145 - HA2 GLY 143 far 0 76 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 4870 from cnoeabs.peaks (8.27, 3.97, 45.14 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HA3 GLY 143 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4871 from cnoeabs.peaks (3.93, 3.97, 45.14 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 103 - HA3 GLY 143 far 0 60 0 - 8.3-13.4 HA PHE 106 - HA3 GLY 143 far 0 71 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 4872 from cnoeabs.peaks (3.97, 3.97, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA3 GLY 143 OK 100 100 - 100 Peak 4873 from cnoeabs.peaks (8.03, 3.97, 45.14 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 144 + HA3 GLY 143 OK 100 100 100 100 2.1-3.6 3.5=100 H ARG 145 - HA3 GLY 143 far 0 76 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 4874 from cnoeabs.peaks (8.03, 4.36, 55.57 ppm; 2.72 A): 2 out of 2 assignments used, quality = 0.99: * H ARG 144 + HA ARG 144 OK 98 100 100 98 2.8-2.9 3.0=78, 7878/4876=38...(14) H ARG 145 + HA ARG 144 OK 67 76 100 88 2.3-2.6 7887=65, 7888/4876=29...(8) Violated in 0 structures by 0.00 A. Peak 4875 from cnoeabs.peaks (4.36, 4.36, 55.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HA ARG 144 OK 100 100 - 100 Peak 4876 from cnoeabs.peaks (1.87, 4.36, 55.57 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 144 + HA ARG 144 OK 99 100 100 99 2.4-3.0 3.0=72, 1.8/4877=56...(33) HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.9-13.0 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 7.7-11.6 Violated in 12 structures by 0.07 A. Peak 4877 from cnoeabs.peaks (1.73, 4.36, 55.57 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=97, 1.8/4876=75...(32) HG3 ARG 140 - HA ARG 144 far 0 97 0 - 5.6-13.6 Violated in 9 structures by 0.02 A. Peak 4878 from cnoeabs.peaks (1.60, 4.36, 55.57 ppm; 2.96 A): 2 out of 3 assignments used, quality = 0.99: HG3 ARG 144 + HA ARG 144 OK 93 93 100 100 2.4-3.9 3.0/4876=52, 3.0/4877=47...(46) * HG2 ARG 144 + HA ARG 144 OK 90 100 90 100 2.1-4.0 3.0/4876=52, 3.0/4877=47...(46) HG2 ARG 141 - HA ARG 144 far 0 100 0 - 8.2-13.1 Violated in 2 structures by 0.01 A. Peak 4879 from cnoeabs.peaks (1.62, 4.36, 55.57 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-3.9 3.0/4876=59, 3.0/4877=54...(46) HG2 ARG 144 + HA ARG 144 OK 93 93 100 100 2.1-4.0 3.0/4876=59, 3.0/4877=54...(46) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (3.18, 4.36, 55.57 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-4.9 4.0/4876=70, 4.0/4877=66...(38) HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-4.9 4.0/4876=70, 4.0/4877=66...(38) HD3 ARG 141 - HA ARG 144 far 0 78 0 - 7.4-13.6 HD2 ARG 141 - HA ARG 144 far 0 87 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (3.19, 4.36, 55.57 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-4.9 4.0/4876=70, 4.0/4877=66...(38) HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-4.9 4.0/4876=70, 4.0/4877=66...(38) HD3 ARG 140 - HA ARG 144 far 3 65 5 - 4.2-15.9 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 7.4-13.6 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 4882 from cnoeabs.peaks (8.01, 4.36, 55.57 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 145 + HA ARG 144 OK 100 100 100 100 2.3-2.6 7887=100, 7888/4876=47...(8) H ARG 144 + HA ARG 144 OK 74 76 100 98 2.8-2.9 3.0=83, 4.0/4876=28...(14) H ARG 140 - HA ARG 144 far 0 93 0 - 7.0-12.9 H ALA 104 - HA ARG 144 far 0 98 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 4883 from cnoeabs.peaks (8.03, 1.87, 30.76 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.9-3.7 7878=100, 3.0/4876=71...(21) H ARG 145 + HB2 ARG 144 OK 74 76 100 98 2.2-2.9 7888=65, 3.6/4876=59...(10) H ARG 144 - HB3 ARG 141 far 0 57 0 - 6.1-10.5 H ARG 145 - HB3 ARG 141 far 0 36 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 4884 from cnoeabs.peaks (4.36, 1.87, 30.76 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 144 - HB3 ARG 141 far 0 57 0 - 7.7-11.6 Violated in 0 structures by 0.00 A. Peak 4885 from cnoeabs.peaks (1.87, 1.87, 30.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 144 + HB2 ARG 144 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 46 46 - 100 Peak 4886 from cnoeabs.peaks (1.73, 1.87, 30.76 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB3 ARG 141 far 0 52 0 - 4.0-7.4 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 5.8-15.5 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.0-13.0 HD2 LYS 86 - HB3 ARG 141 far 0 27 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 4887 from cnoeabs.peaks (1.60, 1.87, 30.76 ppm; 3.16 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 56 56 100 100 2.2-3.0 2.8=100 HG3 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.6-13.2 HG2 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.0-13.0 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 7.4-13.9 HG3 ARG 109 - HB2 ARG 144 far 0 73 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 4888 from cnoeabs.peaks (1.62, 1.87, 30.76 ppm; 3.03 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 2.2-3.0 2.8=100 HG3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.6-13.2 HG2 ARG 144 - HB3 ARG 141 far 0 48 0 - 6.0-13.0 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 7.4-13.9 Violated in 0 structures by 0.00 A. Peak 4889 from cnoeabs.peaks (3.18, 1.87, 30.76 ppm; 3.90 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.0 4.0=95, 4922/1.8=41...(34) HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=95, 4922/1.8=40...(34) HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.7-4.2 3.5=100 HD3 ARG 144 - HB3 ARG 141 far 0 56 0 - 5.8-14.1 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4890 from cnoeabs.peaks (3.19, 1.87, 30.76 ppm; 3.92 A): 4 out of 10 assignments used, quality = 1.00: * HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=97, 4922/1.8=40...(34) HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.0 4.0=97, 4922/1.8=41...(34) HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.7-4.2 3.5=100 HD3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.8-14.1 HD3 ARG 140 - HB2 ARG 144 far 0 65 0 - 6.0-16.5 HD3 ARG 140 - HB3 ARG 141 far 0 30 0 - 6.4-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 56 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4891 from cnoeabs.peaks (8.01, 1.87, 30.76 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 144 OK 100 100 100 100 2.2-2.9 7888=100, 7887/4876=88...(10) H ARG 144 + HB2 ARG 144 OK 76 76 100 100 2.9-3.7 4.0=88, 3.0/4876=80...(21) H ARG 140 + HB3 ARG 141 OK 44 48 95 97 4.1-5.0 ~7841=38, 10509/7852=35...(20) H ARG 144 - HB3 ARG 141 far 0 36 0 - 6.1-10.5 H ARG 140 - HB2 ARG 144 far 0 93 0 - 6.9-14.8 H ALA 104 - HB2 ARG 144 far 0 98 0 - 7.9-20.5 H ARG 145 - HB3 ARG 141 far 0 57 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 4892 from cnoeabs.peaks (8.03, 1.73, 30.76 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.3-3.9 7878/1.8=84, 4.0=76...(19) H ARG 145 + HB3 ARG 144 OK 75 76 100 98 2.4-3.9 4.3=64, 7888/1.8=60...(12) Violated in 0 structures by 0.00 A. Peak 4893 from cnoeabs.peaks (4.36, 1.73, 30.76 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4894 from cnoeabs.peaks (1.87, 1.73, 30.76 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 140 - HB3 ARG 144 far 4 83 5 - 3.4-14.1 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 6.0-13.0 Violated in 0 structures by 0.00 A. Peak 4895 from cnoeabs.peaks (1.73, 1.73, 30.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 144 + HB3 ARG 144 OK 100 100 - 100 Peak 4896 from cnoeabs.peaks (1.60, 1.73, 30.76 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=99, 1.8/4913=34...(43) HG3 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=99, 1.8/4904=35...(43) HG2 ARG 141 - HB3 ARG 144 far 0 100 0 - 6.3-14.3 Violated in 0 structures by 0.00 A. Peak 4897 from cnoeabs.peaks (1.62, 1.73, 30.76 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=93, 1.8/4904=34...(43) HG2 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=93, 1.8/4913=33...(43) HG2 ARG 141 - HB3 ARG 144 far 0 97 0 - 6.3-14.3 Violated in 0 structures by 0.00 A. Peak 4898 from cnoeabs.peaks (3.18, 1.73, 30.76 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.1 4.0=91, 1.8/4922=39...(32) HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=91, 1.8/4922=40...(32) HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 6.2-13.2 HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 6.8-13.9 Violated in 0 structures by 0.00 A. Peak 4899 from cnoeabs.peaks (3.19, 1.73, 30.76 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=91, 1.8/4922=40...(32) HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.1 4.0=91, 1.8/4922=39...(32) HD3 ARG 140 - HB3 ARG 144 far 3 65 5 - 4.5-17.2 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 6.2-13.2 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 6.8-13.9 Violated in 0 structures by 0.00 A. Peak 4900 from cnoeabs.peaks (8.01, 1.73, 30.76 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 144 OK 100 100 100 100 2.4-3.9 4.3=100 H ARG 144 + HB3 ARG 144 OK 76 76 100 100 2.3-3.9 4.0=100 H ARG 140 - HB3 ARG 144 far 0 93 0 - 5.7-14.3 H ALA 104 - HB3 ARG 144 far 0 98 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 4901 from cnoeabs.peaks (8.03, 1.60, 27.30 ppm; 4.10 A): 4 out of 7 assignments used, quality = 1.00: * H ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.0-4.7 7878/3.0=75, 4.9=58...(29) H ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.4-4.4 7878/3.0=75, 4.9=58...(29) H ARG 145 + HG2 ARG 144 OK 72 76 100 95 3.1-4.8 7888/3.0=54, 7887/3.9=46...(8) H ARG 145 + HG3 ARG 144 OK 51 54 100 95 4.1-4.9 7888/3.0=54, 7887/3.9=46...(8) H THR 51 - HG3 ARG 49 poor 14 41 35 - 4.3-6.6 H ARG 144 - HG2 ARG 141 far 0 99 0 - 6.7-11.5 H ARG 145 - HG2 ARG 141 far 0 74 0 - 8.4-14.6 Violated in 0 structures by 0.00 A. Peak 4902 from cnoeabs.peaks (4.36, 1.60, 27.30 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.1-4.0 4876/3.0=59, 4877/3.0=54...(46) HA ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.4-3.9 4876/3.0=59, 4877/3.0=54...(46) HB THR 51 - HG3 ARG 49 far 3 53 5 - 4.1-7.5 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 4903 from cnoeabs.peaks (1.87, 1.60, 27.30 ppm; 2.90 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=95, 1.8/4904=35...(41) HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=95, 4876/3.9=33...(41) HB2 LYS 48 - HG3 ARG 49 poor 18 52 35 - 3.3-7.9 HB3 LYS 48 - HG3 ARG 49 poor 13 52 25 - 3.5-8.1 HB3 ARG 140 - HG2 ARG 144 far 0 83 0 - 4.6-13.7 HB3 ARG 140 - HG3 ARG 144 far 0 60 0 - 4.7-13.4 HB3 ARG 140 - HG2 ARG 141 far 0 81 0 - 4.7-6.8 HB3 ARG 141 - HG3 ARG 144 far 0 67 0 - 5.6-13.2 HB3 ARG 141 - HG2 ARG 144 far 0 90 0 - 6.0-13.0 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 7.4-13.9 Violated in 0 structures by 0.00 A. Peak 4904 from cnoeabs.peaks (1.73, 1.60, 27.30 ppm; 2.65 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 99 100 100 99 2.3-3.0 3.0=73, 4897/1.8=29...(39) HB3 ARG 144 + HG3 ARG 144 OK 80 81 100 99 2.2-3.0 3.0=73, 4896/1.8=29...(38) HB2 ARG 49 + HG3 ARG 49 OK 43 48 100 91 2.6-3.0 3.0=70, 3.0/1243=19...(11) HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 4.2-8.4 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-14.3 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 6.5-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 6.6-14.5 HD2 LYS 86 - HG3 ARG 144 far 0 42 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 4905 from cnoeabs.peaks (1.60, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HG2 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 47 47 - 100 Peak 4906 from cnoeabs.peaks (1.62, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HG2 ARG 141 OK 96 96 - 100 HG2 ARG 144 + HG2 ARG 144 OK 93 93 - 100 HG3 ARG 144 + HG3 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 53 53 - 100 Reference assignment not found: HG3 ARG 144 - HG2 ARG 144 Peak 4907 from cnoeabs.peaks (3.18, 1.60, 27.30 ppm; 3.12 A): 6 out of 12 assignments used, quality = 1.00: * HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 76 76 100 100 2.3-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 4.5-13.7 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 5.1-14.0 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.5-15.5 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-15.4 Violated in 0 structures by 0.00 A. Peak 4908 from cnoeabs.peaks (3.19, 1.60, 27.30 ppm; 3.13 A): 6 out of 17 assignments used, quality = 1.00: * HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 93 93 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 4.5-13.7 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 65 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 46 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 29 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 64 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 25 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (8.01, 1.60, 27.30 ppm; 4.77 A): 6 out of 13 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 144 OK 100 100 100 100 3.1-4.8 7888/3.0=95, 7887/3.9=86...(8) H ARG 140 + HG2 ARG 141 OK 82 92 90 100 4.9-5.9 3.2/7843=70, ~7841=44...(19) H ARG 145 + HG3 ARG 144 OK 81 81 100 100 4.1-4.9 7888/3.0=95, 7887/3.9=86...(8) H ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.0-4.7 4.9=91, 7878/3.0=59...(29) H ARG 144 + HG3 ARG 144 OK 54 54 100 100 2.4-4.4 4.9=91, 7878/3.0=59...(29) H THR 51 + HG3 ARG 49 OK 38 51 75 100 4.3-6.6 8222/1.8=96, 8221=71...(12) H GLN 47 - HG3 ARG 49 poor 17 41 40 - 5.0-7.1 H ARG 140 - HG3 ARG 144 far 0 70 0 - 6.5-14.3 H ARG 140 - HG2 ARG 144 far 0 93 0 - 6.7-14.3 H ARG 144 - HG2 ARG 141 far 0 74 0 - 6.7-11.5 H ARG 145 - HG2 ARG 141 far 0 99 0 - 8.4-14.6 H ALA 104 - HG3 ARG 144 far 0 76 0 - 9.0-20.1 H ALA 104 - HG2 ARG 144 far 0 98 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (8.03, 1.62, 27.30 ppm; 4.25 A): 5 out of 7 assignments used, quality = 1.00: * H ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-4.4 7878/3.0=79, 4.9=64...(29) H ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.0-4.7 7878/3.0=79, 4.9=64...(29) H ARG 145 + HG3 ARG 144 OK 73 76 100 96 4.1-4.9 7888/3.0=56, 7887/3.9=48...(8) H ARG 145 + HG2 ARG 144 OK 52 54 100 96 3.1-4.8 7888/3.0=56, 7887/3.9=48...(8) H THR 51 + HG3 ARG 49 OK 27 54 50 100 4.3-6.6 8221=82, 8222/1.8=74...(10) H ARG 144 - HG2 ARG 141 far 0 92 0 - 6.7-11.5 H ARG 145 - HG2 ARG 141 far 0 64 0 - 8.4-14.6 Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (4.36, 1.62, 27.30 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.9 4876/3.0=67, 3.9=67...(46) HA ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.1-4.0 4876/3.0=67, 3.9=67...(46) HB THR 51 - HG3 ARG 49 far 10 68 15 - 4.1-7.5 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (1.87, 1.62, 27.30 ppm; 3.04 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 2.2-3.0 2.8=100 HB2 LYS 48 - HG3 ARG 49 poor 14 67 40 53 3.3-7.9 4.3/6467=16, 8191/6477=9...(14) HB3 LYS 48 - HG3 ARG 49 poor 14 67 40 51 3.5-8.1 4.3/6467=16, 8191/6477=7...(14) HB3 ARG 140 - HG2 ARG 144 far 0 60 0 - 4.6-13.7 HB3 ARG 140 - HG3 ARG 144 far 0 83 0 - 4.7-13.4 HB3 ARG 140 - HG2 ARG 141 far 0 71 0 - 4.7-6.8 HB3 ARG 141 - HG3 ARG 144 far 0 90 0 - 5.6-13.2 HB3 ARG 141 - HG2 ARG 144 far 0 67 0 - 6.0-13.0 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 7.4-13.9 Violated in 0 structures by 0.00 A. Peak 4913 from cnoeabs.peaks (1.73, 1.62, 27.30 ppm; 2.58 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 98 100 100 98 2.2-3.0 3.0=67, 4896/1.8=27...(38) HB3 ARG 144 + HG2 ARG 144 OK 79 81 100 98 2.3-3.0 3.0=67, 4897/1.8=28...(38) HB2 ARG 49 + HG3 ARG 49 OK 55 62 100 89 2.6-3.0 3.0=65, 3.0/1243=19...(12) HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 4.2-8.4 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 6.3-14.3 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 6.5-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 6.6-14.5 HD2 LYS 86 - HG3 ARG 144 far 0 60 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 4914 from cnoeabs.peaks (1.60, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 144 + HG3 ARG 144 OK 93 93 - 100 HG2 ARG 141 + HG2 ARG 141 OK 91 91 - 100 HG2 ARG 144 + HG2 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 61 61 - 100 Reference assignment not found: HG2 ARG 144 - HG3 ARG 144 Peak 4915 from cnoeabs.peaks (1.62, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 144 + HG3 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 87 87 - 100 HG2 ARG 144 + HG2 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 68 68 - 100 Peak 4916 from cnoeabs.peaks (3.18, 1.62, 27.30 ppm; 3.41 A): 6 out of 12 assignments used, quality = 1.00: * HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.3-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 4.5-13.7 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 5.1-14.0 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 91 0 - 5.5-15.5 HD2 ARG 144 - HG2 ARG 141 far 0 92 0 - 6.3-15.4 Violated in 0 structures by 0.00 A. Peak 4917 from cnoeabs.peaks (3.19, 1.62, 27.30 ppm; 3.42 A): 6 out of 17 assignments used, quality = 1.00: * HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 83 83 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 77 77 100 100 2.3-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 4.5-13.7 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 46 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 92 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 65 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 39 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 91 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 34 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (8.01, 1.62, 27.30 ppm; 5.06 A): 7 out of 13 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 144 OK 100 100 100 100 4.1-4.9 7888/3.0=98, 7887/3.9=92...(8) H ARG 140 + HG2 ARG 141 OK 82 82 100 100 4.9-5.9 3.2/7843=74, ~7841=50...(19) H ARG 145 + HG2 ARG 144 OK 81 81 100 100 3.1-4.8 7888/3.0=98, 7887/3.9=92...(8) H ARG 144 + HG3 ARG 144 OK 76 76 100 100 2.4-4.4 4.9=100 H THR 51 + HG3 ARG 49 OK 56 66 85 100 4.3-6.6 8222/1.8=98, 8221=98...(12) H ARG 144 + HG2 ARG 144 OK 54 54 100 100 2.0-4.7 4.9=100 H GLN 47 + HG3 ARG 49 OK 29 54 60 89 5.0-7.1 3.6/11505=51, 8183=27...(8) H ARG 140 - HG3 ARG 144 far 0 93 0 - 6.5-14.3 H ARG 140 - HG2 ARG 144 far 0 70 0 - 6.7-14.3 H ARG 144 - HG2 ARG 141 far 0 64 0 - 6.7-11.5 H ARG 145 - HG2 ARG 141 far 0 92 0 - 8.4-14.6 H ALA 104 - HG3 ARG 144 far 0 98 0 - 9.0-20.1 H ALA 104 - HG2 ARG 144 far 0 76 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 4920 from cnoeabs.peaks (4.36, 3.18, 43.40 ppm; 4.91 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-4.9 5.2=87, 4876/4.0=86...(38) HA ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.6-4.9 5.2=87, 4876/4.0=86...(38) HB THR 18 - HD3 ARG 55 far 0 69 0 - 6.2-20.5 HB THR 18 - HD2 ARG 55 far 0 69 0 - 6.5-21.3 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 7.8-13.3 HB THR 51 - HD3 ARG 55 far 0 94 0 - 9.7-17.4 HB THR 51 - HD2 ARG 55 far 0 94 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4921 from cnoeabs.peaks (1.87, 3.18, 43.40 ppm; 3.59 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.1-4.0 4.0=75, 1.8/4922=36...(34) HB2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.1-3.9 4.0=75, 1.8/4922=35...(34) HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 2.3-4.1 3.5=100 HB3 ARG 140 - HD3 ARG 144 far 8 80 10 - 3.2-15.2 HB3 ARG 140 - HD2 ARG 144 far 0 83 0 - 4.6-15.0 HB3 ARG 141 - HD3 ARG 144 far 0 87 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 47 0 - 5.9-8.8 HB3 ARG 141 - HD2 ARG 144 far 0 90 0 - 6.7-14.1 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 59 0 - 7.8-15.8 HB3 GLN 111 - HD3 ARG 55 far 0 59 0 - 9.1-15.2 HB ILE 101 - HD3 ARG 144 far 0 57 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 4922 from cnoeabs.peaks (1.73, 3.18, 43.40 ppm; 3.66 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-4.1 4.0=79, 4897/3.0=36...(32) HB3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.0-4.2 4.0=79, 4897/3.0=36...(32) HG3 ARG 140 - HD3 ARG 144 far 0 95 0 - 4.9-16.2 HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 5.4-10.3 HB ILE 58 - HD2 ARG 55 far 0 52 0 - 5.6-12.4 HG3 ARG 140 - HD2 ARG 144 far 0 97 0 - 6.6-15.8 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-13.9 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 6.8-11.6 HG LEU 66 - HD2 ARG 55 far 0 92 0 - 8.4-13.6 HG LEU 66 - HD3 ARG 55 far 0 92 0 - 9.6-14.3 HD2 LYS 86 - HD2 ARG 144 far 0 60 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 4923 from cnoeabs.peaks (1.60, 3.18, 43.40 ppm; 3.37 A): 5 out of 12 assignments used, quality = 1.00: * HG2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 65 65 100 100 2.2-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 5.1-14.0 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 98 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 100 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 84 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 70 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4924 from cnoeabs.peaks (1.62, 3.18, 43.40 ppm; 3.53 A): 5 out of 11 assignments used, quality = 1.00: * HG3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.2-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 5.1-14.0 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 95 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 97 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 94 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 4925 from cnoeabs.peaks (3.18, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 93 93 - 100 HD2 ARG 55 + HD2 ARG 55 OK 93 93 - 100 HD2 ARG 141 + HD2 ARG 141 OK 50 50 - 100 Peak 4926 from cnoeabs.peaks (3.19, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 91 91 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 Reference assignment not found: HD3 ARG 144 - HD2 ARG 144 Peak 4929 from cnoeabs.peaks (4.36, 3.19, 43.40 ppm; 4.91 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.6-4.9 5.2=87, 4876/4.0=86...(38) HA ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-4.9 5.2=87, 4876/4.0=86...(38) HB THR 18 - HD3 ARG 55 far 0 69 0 - 6.2-20.5 HB THR 18 - HD2 ARG 55 far 0 62 0 - 6.5-21.3 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 7.4-13.6 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 7.8-13.3 HB THR 51 - HD3 ARG 55 far 0 94 0 - 9.7-17.4 HB THR 51 - HD2 ARG 55 far 0 87 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4930 from cnoeabs.peaks (1.87, 3.19, 43.40 ppm; 3.70 A): 4 out of 15 assignments used, quality = 1.00: * HB2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=82, 1.8/4931=37...(34) HB2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.1-4.0 4.0=82, 1.8/4922=37...(34) HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 2.3-4.1 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.7-4.2 3.5=100 HB3 ARG 140 - HD3 ARG 144 far 12 83 15 - 3.2-15.2 HB3 ARG 140 - HD2 ARG 144 far 4 80 5 - 4.6-15.0 HB3 ARG 140 - HD3 ARG 141 far 0 51 0 - 5.6-8.9 HB3 ARG 141 - HD3 ARG 144 far 0 90 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 63 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.6-13.4 HB3 ARG 141 - HD2 ARG 144 far 0 87 0 - 6.7-14.1 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 53 0 - 7.8-15.8 HB3 GLN 111 - HD3 ARG 55 far 0 60 0 - 9.1-15.2 HB ILE 101 - HD3 ARG 144 far 0 60 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 4931 from cnoeabs.peaks (1.73, 3.19, 43.40 ppm; 3.74 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=84, 4897/3.0=37...(32) HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-4.1 4.0=84, 4897/3.0=37...(32) HG3 ARG 140 - HD3 ARG 144 far 0 97 0 - 4.9-16.2 HG3 ARG 140 - HD2 ARG 141 far 0 78 0 - 5.4-10.3 HB ILE 58 - HD2 ARG 55 far 0 47 0 - 5.6-12.4 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.2-13.2 HG3 ARG 140 - HD2 ARG 144 far 0 95 0 - 6.6-15.8 HG3 ARG 140 - HD3 ARG 141 far 0 64 0 - 6.6-10.1 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-13.9 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 6.8-11.6 HG LEU 66 - HD2 ARG 55 far 0 86 0 - 8.4-13.6 HG LEU 66 - HD3 ARG 55 far 0 93 0 - 9.6-14.3 HD2 LYS 86 - HD2 ARG 144 far 0 57 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 4932 from cnoeabs.peaks (1.60, 3.19, 43.40 ppm; 3.41 A): 6 out of 15 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 83 83 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HD3 ARG 141 far 0 70 0 - 4.5-13.7 HG3 ARG 144 - HD3 ARG 141 far 0 60 0 - 5.1-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 84 0 - 5.1-14.0 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 100 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 98 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 77 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 73 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4933 from cnoeabs.peaks (1.62, 3.19, 43.40 ppm; 3.58 A): 6 out of 14 assignments used, quality = 1.00: * HG3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 78 78 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HD3 ARG 141 far 3 60 5 - 4.5-13.7 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.1-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 5.1-14.0 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 97 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 95 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 88 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 4934 from cnoeabs.peaks (3.18, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 87 87 - 100 HD2 ARG 141 + HD2 ARG 141 OK 67 67 - 100 HD3 ARG 141 + HD3 ARG 141 OK 47 47 - 100 Reference assignment not found: HD2 ARG 144 - HD3 ARG 144 Peak 4935 from cnoeabs.peaks (3.19, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 84 84 - 100 HD2 ARG 141 + HD2 ARG 141 OK 75 75 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4937 from cnoeabs.peaks (8.01, 4.13, 57.32 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 145 + HA ARG 145 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 144 - HA ARG 145 far 0 76 0 - 4.9-5.8 H ARG 140 - HA ARG 145 far 0 93 0 - 9.1-14.7 H ALA 104 - HA ARG 145 far 0 98 0 - 9.3-21.1 Violated in 0 structures by 0.00 A. Peak 4938 from cnoeabs.peaks (4.13, 4.13, 57.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + HA ARG 145 OK 100 100 - 100 Peak 4939 from cnoeabs.peaks (1.67, 4.13, 57.32 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 141 - HA ARG 145 far 0 93 0 - 5.2-13.9 HG2 ARG 140 - HA ARG 145 far 0 93 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 4940 from cnoeabs.peaks (1.79, 4.13, 57.32 ppm; 2.80 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ARG 145 + HA ARG 145 OK 99 100 100 99 2.3-2.8 3.0=81, 1.8/4939=64...(18) Violated in 6 structures by 0.01 A. Peak 4941 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.1 2.9/4940=68, 2.9/4939=66...(19) HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 2.9/4940=68, 2.9/4939=66...(19) Violated in 0 structures by 0.00 A. Peak 4942 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 2.9/4940=68, 2.9/4939=66...(19) HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.1 2.9/4940=68, 2.9/4939=66...(19) Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-5.0 3.4/4940=80, 3.4/4939=78...(18) HD3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.4-5.1 3.4/4940=80, 3.4/4939=78...(18) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 6.9-18.0 Violated in 3 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-5.0 3.4/4940=80, 3.4/4939=78...(18) * HD3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.4-5.1 3.4/4940=80, 3.4/4939=78...(18) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 6.9-18.0 Violated in 3 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (8.01, 1.67, 31.16 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-2.7 7895=100, 7896/1.8=70...(22) H VAL 73 - HB VAL 71 far 0 51 0 - 4.3-4.8 H ARG 144 - HB2 ARG 145 far 0 76 0 - 6.4-6.9 H ALA 104 - HB2 ARG 145 far 0 98 0 - 6.5-23.0 H ARG 140 - HB2 ARG 145 far 0 93 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 4946 from cnoeabs.peaks (4.13, 1.67, 31.16 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 76 - HB VAL 71 far 0 30 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 4947 from cnoeabs.peaks (1.67, 1.67, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 145 + HB2 ARG 145 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 56 56 - 100 Peak 4948 from cnoeabs.peaks (1.79, 1.67, 31.16 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 - HB VAL 71 far 3 55 5 - 3.2-5.7 HB3 LEU 72 - HB VAL 71 far 0 45 0 - 4.0-4.4 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 8.5-11.1 HG LEU 39 - HB VAL 71 far 0 42 0 - 9.0-10.6 HD3 LYS 34 - HB VAL 71 far 0 57 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 4949 from cnoeabs.peaks (1.57, 1.67, 31.16 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.3-3.0 2.9=99 HG3 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HB2 LEU 66 - HB VAL 71 far 0 57 0 - 9.1-10.0 HG3 ARG 124 - HB VAL 71 far 0 54 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4950 from cnoeabs.peaks (1.57, 1.67, 31.16 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HG2 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.3-3.0 2.9=99 HB2 LEU 66 - HB VAL 71 far 0 56 0 - 9.1-10.0 HG3 ARG 124 - HB VAL 71 far 0 52 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4951 from cnoeabs.peaks (3.12, 1.67, 31.16 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 5.8-19.7 HA ALA 105 - HB2 ARG 145 far 0 99 0 - 9.9-24.8 HD2 ARG 109 - HB2 ARG 145 far 0 100 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4952 from cnoeabs.peaks (3.12, 1.67, 31.16 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 5.8-19.7 HA ALA 105 - HB2 ARG 145 far 0 99 0 - 9.9-24.8 HD2 ARG 109 - HB2 ARG 145 far 0 100 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4953 from cnoeabs.peaks (8.01, 1.79, 31.16 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 145 OK 100 100 100 100 3.0-3.6 7896=100, 7895/1.8=91...(20) H ARG 144 - HB3 ARG 145 far 0 76 0 - 6.6-7.5 H ALA 104 - HB3 ARG 145 far 0 98 0 - 6.9-23.0 H VAL 73 - HB2 ARG 124 far 0 83 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 4954 from cnoeabs.peaks (4.13, 1.79, 31.16 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-2.8 3.0=100 HA3 GLY 125 - HB2 ARG 124 far 0 48 0 - 4.2-6.3 HA LEU 126 - HB2 ARG 124 far 0 60 0 - 4.5-7.1 HB THR 110 - HB3 ARG 145 far 0 85 0 - 9.4-25.5 Violated in 0 structures by 0.00 A. Peak 4955 from cnoeabs.peaks (1.67, 1.79, 31.16 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 124 + HB2 ARG 124 OK 77 88 100 88 2.3-2.6 3.0=60, 7553/3.9=16...(15) HG3 ARG 141 - HB3 ARG 145 far 0 93 0 - 7.0-16.0 HG2 ARG 140 - HB3 ARG 145 far 0 93 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 4956 from cnoeabs.peaks (1.79, 1.79, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 145 + HB3 ARG 145 OK 100 100 - 100 HB2 ARG 124 + HB2 ARG 124 OK 84 84 - 100 Peak 4957 from cnoeabs.peaks (1.57, 1.79, 31.16 ppm; 3.29 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 86 86 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 90 0 - 4.5-6.9 HB2 LEU 79 - HB2 ARG 124 far 0 53 0 - 6.9-11.2 HB3 LEU 79 - HB2 ARG 124 far 0 71 0 - 7.1-11.2 HG3 ARG 109 - HB3 ARG 145 far 0 97 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4958 from cnoeabs.peaks (1.57, 1.79, 31.16 ppm; 3.29 A): 3 out of 7 assignments used, quality = 1.00: * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 84 84 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 89 0 - 4.5-6.9 HB2 LEU 79 - HB2 ARG 124 far 0 48 0 - 6.9-11.2 HB3 LEU 79 - HB2 ARG 124 far 0 74 0 - 7.1-11.2 HG3 ARG 109 - HB3 ARG 145 far 0 96 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4959 from cnoeabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 5.3-20.0 HA LEU 79 - HB2 ARG 124 far 0 86 0 - 8.7-12.1 HD2 ARG 109 - HB3 ARG 145 far 0 100 0 - 9.3-24.4 HA ALA 105 - HB3 ARG 145 far 0 99 0 - 9.9-25.0 Violated in 0 structures by 0.00 A. Peak 4960 from cnoeabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 5.3-20.0 HA LEU 79 - HB2 ARG 124 far 0 87 0 - 8.7-12.1 HD2 ARG 109 - HB3 ARG 145 far 0 100 0 - 9.3-24.4 HA ALA 105 - HB3 ARG 145 far 0 99 0 - 9.9-25.0 Violated in 0 structures by 0.00 A. Peak 4961 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 3.90 A): 2 out of 12 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.5 7895/2.9=78, 7896/2.9=71...(22) H ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.5 7895/2.9=78, 7896/2.9=71...(22) H ARG 144 - HG2 ARG 145 far 0 76 0 - 5.9-8.6 H ARG 144 - HG3 ARG 145 far 0 75 0 - 6.1-8.6 H ARG 140 - HG3 ARG 109 far 0 77 0 - 6.7-9.8 H ARG 140 - HG2 ARG 109 far 0 85 0 - 7.0-10.4 H ALA 104 - HG3 ARG 145 far 0 98 0 - 7.8-23.1 H ALA 104 - HG3 ARG 109 far 0 83 0 - 8.3-12.3 H ALA 104 - HG2 ARG 109 far 0 91 0 - 8.7-12.5 H ALA 104 - HG2 ARG 145 far 0 98 0 - 9.0-23.9 H VAL 73 - HG2 ARG 109 far 0 89 0 - 9.8-12.6 H VAL 73 - HG3 ARG 109 far 0 81 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4962 from cnoeabs.peaks (4.13, 1.57, 27.07 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.1 4.0=89, 4940/2.9=79...(19) HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=89, 4940/2.9=79...(19) HB THR 110 - HG3 ARG 109 far 3 68 5 - 4.7-7.8 HB THR 110 - HG2 ARG 109 far 0 76 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 4963 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.65 A): 4 out of 12 assignments used, quality = 1.00: HB2 ARG 145 + HG3 ARG 145 OK 97 100 100 97 2.2-3.0 2.9=78, 4949/1.8=29...(23) * HB2 ARG 145 + HG2 ARG 145 OK 97 100 100 97 2.3-3.0 2.9=78, 4950/1.8=29...(23) HG13 ILE 136 + HG3 ARG 109 OK 31 75 50 81 2.5-4.9 ~9669=13, ~9668=13...(18) HG13 ILE 136 + HG2 ARG 109 OK 20 83 30 82 2.2-5.1 ~9669=13, ~9668=13...(20) HG2 ARG 140 - HG3 ARG 109 far 0 77 0 - 6.6-10.6 HG2 ARG 140 - HG2 ARG 109 far 0 85 0 - 6.6-9.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 7.2-16.6 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.2-16.6 HB2 LYS 114 - HG2 ARG 109 far 0 78 0 - 7.9-11.7 HB2 LYS 114 - HG3 ARG 109 far 0 70 0 - 8.6-11.4 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 9.0-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 4964 from cnoeabs.peaks (1.79, 1.57, 27.07 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 86 - HG2 ARG 109 far 0 91 0 - 7.2-11.3 HD3 LYS 86 - HG3 ARG 109 far 0 83 0 - 7.2-12.4 HB VAL 80 - HG3 ARG 109 far 0 53 0 - 8.1-11.9 HB VAL 80 - HG2 ARG 109 far 0 60 0 - 8.8-10.7 HB3 ARG 145 - HG3 ARG 109 far 0 87 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4965 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 93 93 - 100 HG3 ARG 109 + HG3 ARG 109 OK 82 82 - 100 Peak 4966 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 94 94 - 100 HG3 ARG 109 + HG3 ARG 109 OK 80 80 - 100 Reference assignment not found: HG3 ARG 145 - HG2 ARG 145 Peak 4967 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 16 assignments used, quality = 1.00: * HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 92 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 85 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 85 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 0 68 0 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 84 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 92 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 91 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 76 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4968 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 16 assignments used, quality = 1.00: * HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 91 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 86 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 84 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 85 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 93 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 92 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4969 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 3.88 A): 2 out of 12 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.5 7895/2.9=78, 7896/2.9=71...(22) H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.5 7895/2.9=78, 7896/2.9=71...(22) H ARG 144 - HG2 ARG 145 far 0 75 0 - 5.9-8.6 H ARG 144 - HG3 ARG 145 far 0 76 0 - 6.1-8.6 H ARG 140 - HG3 ARG 109 far 0 72 0 - 6.7-9.8 H ARG 140 - HG2 ARG 109 far 0 87 0 - 7.0-10.4 H ALA 104 - HG3 ARG 145 far 0 98 0 - 7.8-23.1 H ALA 104 - HG3 ARG 109 far 0 78 0 - 8.3-12.3 H ALA 104 - HG2 ARG 109 far 0 93 0 - 8.7-12.5 H ALA 104 - HG2 ARG 145 far 0 98 0 - 9.0-23.9 H VAL 73 - HG2 ARG 109 far 0 91 0 - 9.8-12.6 H VAL 73 - HG3 ARG 109 far 0 76 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4970 from cnoeabs.peaks (4.13, 1.57, 27.07 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=89, 4940/2.9=79...(19) HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.1 4.0=89, 4940/2.9=79...(19) HB THR 110 - HG3 ARG 109 far 3 63 5 - 4.7-7.8 HB THR 110 - HG2 ARG 109 far 0 78 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.62 A): 4 out of 12 assignments used, quality = 1.00: * HB2 ARG 145 + HG3 ARG 145 OK 97 100 100 97 2.2-3.0 2.9=75, 4949/1.8=28...(23) HB2 ARG 145 + HG2 ARG 145 OK 97 100 100 97 2.3-3.0 2.9=75, 4950/1.8=28...(23) HG13 ILE 136 + HG3 ARG 109 OK 23 70 40 80 2.5-4.9 ~9669=13, ~9668=12...(18) HG13 ILE 136 + HG2 ARG 109 OK 21 86 30 81 2.2-5.1 ~9669=13, ~9668=12...(20) HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.6-10.6 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 6.6-9.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 7.2-16.6 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.2-16.6 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.9-11.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.4 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 9.0-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 4972 from cnoeabs.peaks (1.79, 1.57, 27.07 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 7.2-11.3 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 7.2-12.4 HB VAL 80 - HG3 ARG 109 far 0 49 0 - 8.1-11.9 HB VAL 80 - HG2 ARG 109 far 0 62 0 - 8.8-10.7 HB3 ARG 145 - HG3 ARG 109 far 0 82 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4973 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 95 95 - 100 HG3 ARG 109 + HG3 ARG 109 OK 77 77 - 100 Reference assignment not found: HG2 ARG 145 - HG3 ARG 145 Peak 4974 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4975 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 16 assignments used, quality = 1.00: * HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 94 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 80 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 80 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 0 63 0 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 79 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4976 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 6 out of 16 assignments used, quality = 1.00: * HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 94 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 80 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 79 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 0 65 0 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 80 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 80 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4977 from cnoeabs.peaks (8.01, 3.12, 43.40 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * H ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.7 6.0=100 H ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 H ARG 140 + HD2 ARG 109 OK 44 84 60 87 5.9-9.8 10457/10335=77...(4) H ARG 144 - HD2 ARG 145 poor 15 76 20 - 5.2-9.8 H ARG 144 - HD3 ARG 145 poor 8 76 35 28 5.5-9.5 6521/3.4=17, 4.0/3570=10 H ALA 104 - HD2 ARG 145 far 5 98 5 - 7.0-25.7 H ALA 104 - HD3 ARG 145 far 5 98 5 - 7.6-25.1 H ALA 104 - HD2 ARG 109 far 0 90 0 - 9.5-12.9 H ARG 145 - HD2 ARG 109 far 0 94 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 4978 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 4.50 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-5.0 4940/3.4=86, 4939/3.4=84...(18) HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-5.1 4940/3.4=86, 4939/3.4=84...(18) HB THR 110 - HD2 ARG 109 poor 15 75 20 - 4.6-7.5 HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.7-26.9 Violated in 0 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (1.67, 3.12, 43.40 ppm; 4.02 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 82 83 100 100 1.8-3.4 2.3/10335=53, ~9668=50...(19) HG2 ARG 140 - HD2 ARG 109 far 8 84 10 - 4.7-10.5 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 7.4-11.8 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 8.6-20.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 9.1-18.0 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.3-18.0 HB2 ARG 145 - HD2 ARG 109 far 0 94 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4980 from cnoeabs.peaks (1.79, 3.12, 43.40 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD3 LYS 86 - HD2 ARG 109 far 0 90 0 - 8.0-14.2 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 8.6-11.6 HB2 MET 11 - HD2 ARG 145 far 0 73 0 - 8.7-48.0 HB3 ARG 145 - HD2 ARG 109 far 0 94 0 - 9.3-24.4 Violated in 0 structures by 0.00 A. Peak 4981 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4982 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 87 87 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HD2 ARG 109 far 0 79 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 52 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4983 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 94 94 - 100 Peak 4984 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Reference assignment not found: HD3 ARG 145 - HD2 ARG 145 Peak 4985 from cnoeabs.peaks (8.01, 3.12, 43.40 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * H ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 H ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.7 6.0=100 H ARG 140 + HD2 ARG 109 OK 43 83 60 86 5.9-9.8 10457/10335=76...(4) H ARG 144 - HD2 ARG 145 poor 15 76 20 - 5.2-9.8 H ARG 144 - HD3 ARG 145 poor 7 76 35 28 5.5-9.5 6521/3.4=17, 4.0/3570=10 H ALA 104 - HD2 ARG 145 far 5 98 5 - 7.0-25.7 H ALA 104 - HD3 ARG 145 far 5 98 5 - 7.6-25.1 H ALA 104 - HD2 ARG 109 far 0 89 0 - 9.5-12.9 H ARG 145 - HD2 ARG 109 far 0 93 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 4986 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 4.50 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-5.1 4940/3.4=86, 4939/3.4=84...(18) HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-5.0 4940/3.4=86, 4939/3.4=84...(18) HB THR 110 - HD2 ARG 109 poor 15 75 20 - 4.6-7.5 HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.7-26.9 Violated in 0 structures by 0.00 A. Peak 4987 from cnoeabs.peaks (1.67, 3.12, 43.40 ppm; 4.02 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 82 82 100 100 1.8-3.4 2.3/10335=52, ~9668=50...(19) HG2 ARG 140 - HD2 ARG 109 far 8 83 10 - 4.7-10.5 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 7.4-11.8 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 8.6-20.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 9.1-18.0 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.3-18.0 HB2 ARG 145 - HD2 ARG 109 far 0 93 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4988 from cnoeabs.peaks (1.79, 3.12, 43.40 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HD3 LYS 86 - HD2 ARG 109 far 0 89 0 - 8.0-14.2 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 8.6-11.6 HB2 MET 11 - HD2 ARG 145 far 0 73 0 - 8.7-48.0 HB3 ARG 145 - HD2 ARG 109 far 0 93 0 - 9.3-24.4 Violated in 0 structures by 0.00 A. Peak 4989 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 56 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4990 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 8 assignments used, quality = 1.00: * HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 86 86 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HD2 ARG 109 far 0 78 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 51 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4991 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Reference assignment not found: HD2 ARG 145 - HD3 ARG 145 Peak 4992 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Peak 5501 from cnoeabs.peaks (4.52, 6.90, 119.60 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 14 + HD2 HIS 14 OK 99 99 100 100 3.3-3.4 127=100, 130/133=81, 136/139=78 HA ASP 13 - HD2 HIS 14 far 0 69 0 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (2.93, 6.90, 119.60 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.99: * HB2 HIS 14 + HD2 HIS 14 OK 99 99 100 100 2.8-3.0 133=100, 1.8/139=83, 125/127=67 HE2 LYS 61 - HD2 HIS 14 far 0 97 0 - 6.2-18.8 HE3 LYS 61 - HD2 HIS 14 far 0 97 0 - 7.0-20.4 HB2 TYR 115 - HD2 HIS 14 far 0 71 0 - 8.3-25.4 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (2.99, 6.90, 119.60 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: * HB3 HIS 14 + HD2 HIS 14 OK 99 99 100 100 3.9-4.0 139=100, 1.8/133=90, 136/127=71 HB3 TYR 27 - HD2 HIS 14 far 0 76 0 - 9.4-25.2 Violated in 20 structures by 0.27 A. Peak 5504 from cnoeabs.peaks (6.90, 6.90, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HD2 HIS 14 + HD2 HIS 14 OK 99 99 - 100 Peak 5508 from cnoeabs.peaks (4.81, 7.05, 125.96 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.1-4.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (3.15, 7.05, 125.96 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.5-3.9 3.9=100 HD2 ARG 55 - HD1 TRP 17 far 10 65 15 - 5.2-20.3 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (7.05, 7.05, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HD1 TRP 17 OK 100 100 - 100 Peak 5517 from cnoeabs.peaks (7.22, 7.22, 119.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HE3 TRP 17 OK 100 100 - 100 HE3 TRP 88 + HE3 TRP 88 OK 30 30 - 100 Peak 5519 from cnoeabs.peaks (7.29, 7.22, 119.63 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HE3 TRP 17 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 5521 from cnoeabs.peaks (7.05, 6.77, 121.48 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ3 TRP 17 far 0 100 0 - 6.7-6.7 Violated in 20 structures by 1.69 A. Peak 5522 from cnoeabs.peaks (7.22, 6.77, 121.48 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5523 from cnoeabs.peaks (6.77, 6.77, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ3 TRP 17 OK 100 100 - 100 Peak 5525 from cnoeabs.peaks (7.00, 6.77, 121.48 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 HD2 HIS 10 - HZ3 TRP 17 far 0 87 0 - 6.4-22.4 Violated in 0 structures by 0.00 A. Peak 5526 from cnoeabs.peaks (7.05, 7.29, 114.28 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ2 TRP 17 far 0 100 0 - 5.0-5.0 Violated in 20 structures by 1.36 A. Peak 5528 from cnoeabs.peaks (6.77, 7.29, 114.28 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (7.29, 7.29, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.00, 7.29, 114.28 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 HD2 HIS 10 - HZ2 TRP 17 far 0 87 0 - 5.0-24.2 Violated in 0 structures by 0.00 A. Peak 5533 from cnoeabs.peaks (6.77, 7.00, 124.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (7.29, 7.00, 124.28 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 5540 from cnoeabs.peaks (6.93, 6.93, 131.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 23 + QD PHE 23 OK 99 99 - 100 Peak 5541 from cnoeabs.peaks (6.62, 6.93, 131.46 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 23 + QD PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5542 from cnoeabs.peaks (6.88, 6.93, 131.46 ppm; 5.64 A): 1 out of 6 assignments used, quality = 0.99: * HZ PHE 23 + QD PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 HE21 GLN 25 - QD PHE 23 far 13 88 15 - 5.5-10.0 HD2 HIS 14 - QD PHE 23 far 4 80 5 - 3.9-18.9 HE21 GLN 22 - QD PHE 23 lone 0 74 40 1 2.6-9.2 HE22 GLN 47 - QD PHE 23 far 0 99 0 - 7.8-18.0 HE21 GLN 62 - QD PHE 23 far 0 80 0 - 8.7-16.0 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (6.93, 6.62, 130.58 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.98: * QD PHE 23 + QE PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 H LEU 29 - QE PHE 23 far 0 67 0 - 7.7-12.3 QD PHE 38 - QE PHE 23 far 0 59 0 - 8.0-15.1 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (6.62, 6.62, 130.58 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 23 + QE PHE 23 OK 97 97 - 100 Peak 5545 from cnoeabs.peaks (6.88, 6.62, 130.58 ppm; 6.05 A): 1 out of 7 assignments used, quality = 0.98: * HZ PHE 23 + QE PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 HE21 GLN 22 - QE PHE 23 poor 14 72 20 - 2.6-10.6 HE21 GLN 25 - QE PHE 23 far 13 86 15 - 6.6-11.8 HE22 GLN 47 - QE PHE 23 far 5 98 5 - 6.3-19.4 HD2 HIS 14 - QE PHE 23 far 4 79 5 - 5.3-19.8 HE21 GLN 62 - QE PHE 23 far 0 79 0 - 8.1-17.4 HE21 GLN 111 - QE PHE 23 far 0 96 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (6.93, 6.88, 129.40 ppm; 5.64 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 23 + HZ PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 QD PHE 38 - HZ PHE 23 far 0 61 0 - 7.9-17.9 H LEU 29 - HZ PHE 23 far 0 69 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (6.62, 6.88, 129.40 ppm; 6.02 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + HZ PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5548 from cnoeabs.peaks (6.88, 6.88, 129.40 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 23 + HZ PHE 23 OK 99 99 - 100 Peak 5550 from cnoeabs.peaks (3.06, 7.20, 133.15 ppm; 6.80 A): 1 out of 6 assignments used, quality = 1.00: * HB2 TYR 27 + QD TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 PHE 67 - QD TYR 27 poor 12 85 35 40 6.7-8.6 8115/8127=20, 291/3.7=14...(5) HB3 ASP 30 - QD TYR 27 far 5 98 5 - 7.4-9.9 HE3 LYS 34 - QD TYR 27 far 0 100 0 - 8.7-14.4 HB3 ASP 65 - QD TYR 27 far 0 85 0 - 9.2-12.1 HE2 LYS 34 - QD TYR 27 far 0 99 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (2.97, 7.20, 133.15 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 27 + QD TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 PHE 67 - QD TYR 27 far 9 87 10 - 7.6-9.5 HB3 HIS 14 - QD TYR 27 far 4 79 5 - 5.8-22.0 HB2 ASP 30 - QD TYR 27 far 0 97 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 5552 from cnoeabs.peaks (7.20, 7.20, 133.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 27 + QD TYR 27 OK 99 99 - 100 Peak 5554 from cnoeabs.peaks (7.20, 6.70, 118.79 ppm; 4.56 A): 2 out of 3 assignments used, quality = 0.99: * QD TYR 27 + QE TYR 27 OK 95 95 100 100 2.2-2.2 2.2=100 H LYS 36 + QE TYR 27 OK 76 84 90 100 3.3-5.9 2.8/11205=62...(18) H GLU 37 - QE TYR 27 poor 18 89 20 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 5555 from cnoeabs.peaks (6.70, 6.70, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QE TYR 27 + QE TYR 27 OK 93 93 - 100 Peak 5556 from cnoeabs.peaks (4.17, 6.97, 131.22 ppm; 5.73 A): 2 out of 7 assignments used, quality = 1.00: * HA PHE 38 + QD PHE 38 OK 99 99 100 100 2.2-3.3 3.1=100 HA PHE 67 + QD PHE 38 OK 68 68 100 100 2.3-4.2 2.8/9867=89...(12) HA GLU 120 - QD PHE 38 far 5 98 5 - 5.7-9.0 HG1 THR 74 - QD PHE 38 far 0 99 0 - 7.9-9.6 HA PHE 43 - QD PHE 38 far 0 57 0 - 8.1-9.0 HB2 SER 44 - QD PHE 38 far 0 96 0 - 8.6-9.8 HB3 SER 44 - QD PHE 38 far 0 96 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (2.73, 6.97, 131.22 ppm; 5.98 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + QD PHE 38 OK 99 99 100 100 2.3-2.7 2.6=100 HB3 TYR 70 + QD PHE 38 OK 98 99 100 99 4.3-6.1 8504/8525=88...(13) HB3 ASP 40 - QD PHE 38 far 0 68 0 - 6.9-7.4 HB3 GLU 120 - QD PHE 38 far 0 98 0 - 7.6-11.1 HB3 MET 46 - QD PHE 38 far 0 96 0 - 8.2-11.0 HB3 PHE 43 - QD PHE 38 far 0 85 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (3.32, 6.97, 131.22 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 38 + QD PHE 38 OK 99 99 100 100 2.3-2.7 2.6=100 HD2 ARG 124 - QD PHE 38 far 8 75 10 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 5559 from cnoeabs.peaks (6.97, 6.97, 131.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD PHE 38 + QD PHE 38 OK 98 98 - 100 Peak 5560 from cnoeabs.peaks (6.28, 6.97, 131.22 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 38 + QD PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (6.23, 6.97, 131.22 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QD PHE 38 OK 99 99 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 55 85 100 64 2.0-4.5 5564/2.2=34, ~5676=18...(6) Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (6.97, 6.28, 131.30 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.97: * QD PHE 38 + QE PHE 38 OK 97 97 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 38 poor 17 56 40 78 5.6-7.6 8131/8129=32...(8) QD PHE 23 - QE PHE 38 far 0 56 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (6.28, 6.28, 131.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 38 + QE PHE 38 OK 97 97 - 100 Peak 5564 from cnoeabs.peaks (6.23, 6.28, 131.30 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QE PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 119 + QE PHE 38 OK 72 84 100 86 2.4-5.0 5561/2.2=29...(13) Violated in 0 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (6.97, 6.23, 129.00 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 38 + HZ PHE 38 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 + HZ PHE 38 OK 32 59 75 72 5.9-9.0 5562/2.2=36...(4) Violated in 0 structures by 0.00 A. Peak 5566 from cnoeabs.peaks (6.28, 6.23, 129.00 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 38 + HZ PHE 38 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5567 from cnoeabs.peaks (6.23, 6.23, 129.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 38 + HZ PHE 38 OK 100 100 - 100 Peak 5569 from cnoeabs.peaks (2.69, 7.35, 131.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.4 2.7=100 HB3 TYR 115 + QD PHE 43 OK 93 100 100 93 2.9-5.7 8241/10633=53...(7) HB3 ASP 13 - QD PHE 43 far 0 100 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (2.74, 7.35, 131.53 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PHE 43 + QD PHE 43 OK 100 100 100 100 2.6-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 98 99 100 99 4.9-5.6 ~875=68, ~875=55...(13) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 4.7-6.3 ~971=81, 11006/10633=47...(15) HB2 ASN 54 - QD PHE 43 poor 20 100 20 - 6.2-10.4 HB2 ASP 41 - QD PHE 43 poor 15 68 90 25 7.1-7.9 6347/5.0=19...(3) HE2 LYS 114 - QD PHE 43 far 0 94 0 - 8.1-11.5 HB2 PHE 38 - QD PHE 43 far 0 89 0 - 8.5-9.4 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 5571 from cnoeabs.peaks (7.35, 7.35, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 5572 from cnoeabs.peaks (7.00, 7.35, 131.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QD PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 45 - QD PHE 43 far 0 98 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (7.35, 7.00, 129.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 H ASP 41 - QE PHE 43 far 0 64 0 - 5.4-7.1 QD PHE 43 - HZ PHE 45 far 0 52 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 5575 from cnoeabs.peaks (7.00, 7.00, 129.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 * QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 45 + HZ PHE 45 OK 49 49 - 100 Peak 5576 from cnoeabs.peaks (6.71, 7.00, 129.93 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 27 - QE PHE 43 poor 17 84 20 - 4.0-10.0 QE TYR 70 - HZ PHE 67 far 10 98 10 - 3.7-10.8 QE TYR 70 - HZ PHE 45 far 0 50 0 - 5.9-12.9 QE TYR 70 - QE PHE 43 far 0 98 0 - 6.6-10.6 QE TYR 27 - HZ PHE 67 far 0 84 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 5578 from cnoeabs.peaks (7.00, 6.71, 128.07 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 43 + HZ PHE 43 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5579 from cnoeabs.peaks (6.71, 6.71, 128.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 5580 from cnoeabs.peaks (4.22, 7.23, 132.28 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: * HA PHE 45 + QD PHE 45 OK 96 96 100 100 2.2-3.3 3.1=100 HA PHE 43 + QD PHE 45 OK 74 75 100 99 4.8-6.6 4.9/10746=56...(10) Violated in 0 structures by 0.00 A. Peak 5581 from cnoeabs.peaks (3.51, 7.23, 132.28 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.96: * HB2 PHE 45 + QD PHE 45 OK 96 96 100 100 2.3-2.5 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (3.46, 7.23, 132.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: * HB3 PHE 45 + QD PHE 45 OK 96 96 100 100 2.3-2.8 2.4=100 HA LEU 42 + QD PHE 45 OK 86 86 100 100 2.5-3.6 918/2.4=90, 3.9/8161=88...(10) HB2 TYR 117 - QD PHE 45 far 13 90 15 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 5583 from cnoeabs.peaks (7.23, 7.23, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD PHE 45 + QD PHE 45 OK 93 93 - 100 Peak 5584 from cnoeabs.peaks (7.13, 7.23, 132.28 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.93: * QE PHE 45 + QD PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 far 0 83 0 - 7.4-9.1 QE TYR 115 - QD PHE 45 far 0 53 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 5586 from cnoeabs.peaks (7.23, 7.13, 130.92 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.96: * QD PHE 45 + QE PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 HZ PHE 106 + QD PHE 106 OK 43 68 100 64 3.8-3.8 3.8=61, 8.2/7241=6 HE3 TRP 88 - QD PHE 106 far 0 40 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 5587 from cnoeabs.peaks (7.13, 7.13, 130.92 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * QE PHE 45 + QE PHE 45 OK 93 93 - 100 QD PHE 106 + QD PHE 106 OK 75 75 - 100 Peak 5588 from cnoeabs.peaks (7.01, 7.13, 130.92 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.96: * HZ PHE 45 + QE PHE 45 OK 96 96 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 87 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 5589 from cnoeabs.peaks (7.23, 7.01, 129.35 ppm; 5.90 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 45 + HZ PHE 45 OK 99 99 100 100 3.8-3.8 3.8=100 H GLU 37 - HZ PHE 67 far 0 50 0 - 7.6-8.6 QD TYR 27 - HZ PHE 67 far 0 30 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 5590 from cnoeabs.peaks (7.13, 7.01, 129.35 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 45 + HZ PHE 45 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 117 - HZ PHE 45 far 0 90 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 5591 from cnoeabs.peaks (7.01, 7.01, 129.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 54 54 - 100 Peak 5592 from cnoeabs.peaks (4.19, 6.82, 131.00 ppm; 6.05 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 67 + QD PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 HA PHE 38 + QD PHE 67 OK 71 71 100 100 5.0-6.8 2.9/8107=95, ~8109=62...(7) HG1 THR 74 - QD PHE 67 far 0 73 0 - 7.5-8.5 HA LEU 64 - QD PHE 67 far 0 76 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (2.95, 6.82, 131.00 ppm; 5.63 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PHE 67 + QD PHE 67 OK 100 100 100 100 2.3-2.6 2.6=100 HA VAL 71 + QD PHE 67 OK 82 83 100 100 5.3-6.3 3.2/8524=93, ~8527=44...(9) HB2 ASP 30 + QD PHE 67 OK 24 68 100 35 2.8-6.3 8447/8417=18...(3) HB3 TYR 27 - QD PHE 67 far 0 89 0 - 8.5-10.3 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 5595 from cnoeabs.peaks (6.82, 6.82, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.06, 6.82, 131.00 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + QD PHE 67 OK 94 94 100 100 2.5-3.4 6668=89, 6667/2.6=58...(15) QD TYR 70 - QD PHE 67 far 7 73 10 - 4.0-6.3 Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (7.00, 6.82, 131.00 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 - QD PHE 67 far 0 100 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 5598 from cnoeabs.peaks (6.82, 7.06, 131.03 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5599 from cnoeabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 5600 from cnoeabs.peaks (7.00, 7.06, 131.03 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 67 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 5601 from cnoeabs.peaks (6.82, 7.00, 129.88 ppm; 6.52 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 67 + HZ PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QD PHE 67 - QE PHE 43 poor 15 100 30 50 7.1-8.0 10222/4743=24...(4) HD22 ASN 54 - QE PHE 43 far 0 85 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 5602 from cnoeabs.peaks (7.06, 7.00, 129.88 ppm; 5.64 A): 1 out of 7 assignments used, quality = 1.00: * QE PHE 67 + HZ PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 - HZ PHE 67 far 14 94 15 - 6.3-7.5 QD TYR 70 - HZ PHE 67 far 11 73 15 - 5.9-8.9 QD TYR 70 - QE PHE 43 far 7 72 10 - 6.1-9.3 QD TYR 70 - HZ PHE 45 far 0 35 0 - 8.0-12.1 H MET 68 - QE PHE 43 far 0 93 0 - 8.3-9.4 QE PHE 67 - QE PHE 43 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 5603 from cnoeabs.peaks (7.00, 7.00, 129.88 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 45 + HZ PHE 45 OK 52 52 - 100 Peak 5604 from cnoeabs.peaks (4.33, 7.08, 133.19 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 2.0-3.6 3.1=100 HA ASP 65 - QD TYR 70 far 3 60 5 - 7.5-10.1 HA3 GLY 77 - QD TYR 70 far 0 60 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (3.15, 7.08, 133.19 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.8 2.6=100 HA LEU 39 - QD TYR 70 poor 9 99 40 23 5.1-7.9 862/10940=16, 1931/1929=7 HA LEU 79 - QD TYR 70 far 0 73 0 - 6.0-8.4 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (2.73, 7.08, 133.19 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.6 2.6=100 HB2 PHE 38 + QD TYR 70 OK 84 100 100 84 5.7-7.4 ~5557=33, 1.8/8109=31...(9) HB3 GLU 120 + QD TYR 70 OK 52 100 95 54 3.4-8.8 ~8486=23, ~4695=17...(10) HB3 MET 46 - QD TYR 70 far 5 99 5 - 7.7-12.2 HG3 MET 113 - QD TYR 70 far 4 83 5 - 7.4-13.0 HB3 CYS 121 - QD TYR 70 far 0 85 0 - 8.5-11.7 HE2 LYS 76 - QD TYR 70 far 0 60 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 5607 from cnoeabs.peaks (7.08, 7.08, 133.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QD TYR 70 OK 100 100 - 100 Peak 5608 from cnoeabs.peaks (6.70, 7.08, 133.19 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + QD TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 70 far 0 98 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 5609 from cnoeabs.peaks (7.08, 6.70, 117.94 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 67 - QE TYR 70 far 7 73 10 - 3.2-9.1 H MET 68 - QE TYR 70 far 0 97 0 - 5.0-9.3 Violated in 0 structures by 0.00 A. Peak 5610 from cnoeabs.peaks (6.70, 6.70, 117.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 5611 from cnoeabs.peaks (4.17, 7.49, 128.32 ppm; 6.42 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 5612 from cnoeabs.peaks (3.30, 7.49, 128.32 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.7 3.9=100 HD3 ARG 109 - HD1 TRP 88 far 5 100 5 - 4.7-8.3 Violated in 0 structures by 0.00 A. Peak 5613 from cnoeabs.peaks (3.07, 7.49, 128.32 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HE2 LYS 86 - HD1 TRP 88 far 0 100 0 - 6.3-7.8 HE3 LYS 86 - HD1 TRP 88 far 0 100 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (7.49, 7.49, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 5620 from cnoeabs.peaks (7.20, 7.20, 120.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + HE3 TRP 88 OK 100 100 - 100 HE3 TRP 17 + HE3 TRP 17 OK 30 30 - 100 Peak 5621 from cnoeabs.peaks (6.53, 7.20, 120.15 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5626 from cnoeabs.peaks (6.53, 6.53, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ3 TRP 88 OK 100 100 - 100 Peak 5631 from cnoeabs.peaks (6.53, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5632 from cnoeabs.peaks (6.83, 6.83, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HZ2 TRP 88 OK 100 100 - 100 Peak 5633 from cnoeabs.peaks (6.43, 6.83, 113.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5636 from cnoeabs.peaks (6.53, 6.43, 122.14 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5637 from cnoeabs.peaks (6.83, 6.43, 122.14 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (3.96, 7.14, 131.28 ppm; 5.04 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 99 99 100 100 2.7-3.3 3.7=100 HB3 SER 103 + QD PHE 106 OK 99 99 100 100 3.0-5.0 10145/2.5=88...(16) HA2 GLY 143 - QD PHE 106 far 3 64 5 - 5.8-12.1 HA3 GLY 143 - QD PHE 106 far 0 94 0 - 6.1-12.0 HA LYS 48 - QE PHE 45 far 0 40 0 - 6.9-8.7 HA LYS 86 - QD PHE 106 far 0 61 0 - 8.1-10.7 HA ALA 60 - QD PHE 106 far 0 99 0 - 9.4-14.4 HD3 PRO 129 - QE PHE 45 far 0 31 0 - 9.5-12.4 HB3 SER 127 - QE PHE 45 far 0 22 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (2.95, 7.14, 131.28 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.99: * HB2 PHE 106 + QD PHE 106 OK 99 99 100 100 2.3-2.5 2.5=100 HE2 LYS 48 - QE PHE 45 poor 10 42 25 - 4.2-9.2 HE3 LYS 48 - QE PHE 45 poor 10 41 25 - 3.0-9.3 HB2 TYR 115 - QE PHE 45 far 0 42 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.12, 7.14, 131.28 ppm; 5.03 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PHE 106 + QD PHE 106 OK 99 99 100 100 2.3-2.6 2.5=100 HD2 ARG 109 + QD PHE 106 OK 23 96 45 54 3.7-7.1 3.0/10520=30...(3) HD3 ARG 145 - QD PHE 106 far 5 98 5 - 5.0-19.4 HD2 ARG 145 - QD PHE 106 far 0 98 0 - 6.0-19.5 HA ALA 105 - QD PHE 106 far 0 92 0 - 6.4-6.7 HA LEU 39 - QE PHE 45 far 0 30 0 - 8.7-10.2 HB2 TYR 70 - QE PHE 45 far 0 24 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (7.14, 7.14, 131.28 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QD PHE 106 + QD PHE 106 OK 99 99 - 100 QE PHE 45 + QE PHE 45 OK 29 29 - 100 Peak 5643 from cnoeabs.peaks (7.28, 7.14, 131.28 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 106 + QD PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 115 - QE PHE 45 far 0 26 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 5645 from cnoeabs.peaks (7.14, 7.28, 131.68 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 QE TYR 115 - QE PHE 106 far 0 86 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 5646 from cnoeabs.peaks (7.28, 7.28, 131.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE PHE 106 + QE PHE 106 OK 99 99 - 100 Peak 5648 from cnoeabs.peaks (7.14, 7.24, 130.21 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.93: * QD PHE 106 + HZ PHE 106 OK 93 93 100 100 3.8-3.8 3.8=100 QE TYR 115 - HZ PHE 106 far 0 78 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 5649 from cnoeabs.peaks (7.28, 7.24, 130.21 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.93: * QE PHE 106 + HZ PHE 106 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5650 from cnoeabs.peaks (7.24, 7.24, 130.21 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HZ PHE 106 + HZ PHE 106 OK 93 93 - 100 Peak 5651 from cnoeabs.peaks (3.91, 6.93, 133.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 2.4-3.2 3.7=100 HD2 PRO 129 - QD TYR 112 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 5652 from cnoeabs.peaks (3.25, 6.93, 133.83 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 5653 from cnoeabs.peaks (3.41, 6.93, 133.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.6 2.7=100 HA THR 74 - QD TYR 112 far 5 98 5 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 5656 from cnoeabs.peaks (6.93, 6.77, 118.24 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.70: * QD TYR 112 + QE TYR 112 OK 70 70 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5657 from cnoeabs.peaks (6.77, 6.77, 118.24 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: * QE TYR 112 + QE TYR 112 OK 55 55 - 100 Peak 5658 from cnoeabs.peaks (4.50, 7.31, 132.50 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 2.2-3.3 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 9.2-10.4 HA HIS 14 - QD TYR 115 far 0 78 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 5659 from cnoeabs.peaks (2.95, 7.31, 132.50 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 9.3-10.8 HB2 HIS 14 - QD TYR 115 far 0 68 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 MET 46 + QD TYR 115 OK 57 57 100 100 4.6-6.9 4.2/8170=98, 3.0/4725=86...(9) HB2 PHE 43 + QD TYR 115 OK 51 100 65 79 6.7-8.3 ~964=28, ~4569=28...(7) Violated in 0 structures by 0.00 A. Peak 5661 from cnoeabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 5662 from cnoeabs.peaks (7.16, 7.31, 132.50 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD TYR 115 far 0 92 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 5663 from cnoeabs.peaks (7.31, 7.16, 118.50 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 67 - QE TYR 115 far 0 91 0 - 8.0-9.8 QE PHE 106 - QE TYR 115 far 0 73 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (7.16, 7.16, 118.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 5665 from cnoeabs.peaks (4.75, 7.14, 133.16 ppm; 6.16 A): 2 out of 4 assignments used, quality = 0.99: * HA TYR 117 + QD TYR 117 OK 97 97 100 100 2.0-2.7 3.7=100 HA LEU 116 + QD TYR 117 OK 76 77 100 99 5.8-6.2 3.6/7459=90...(10) HA SER 127 - QD TYR 117 far 3 55 5 - 5.8-11.0 HA THR 51 - QD TYR 117 far 0 63 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 5666 from cnoeabs.peaks (3.45, 7.14, 133.16 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: * HB2 TYR 117 + QD TYR 117 OK 97 97 100 100 2.3-2.8 2.7=100 HA LEU 42 - QD TYR 117 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 5667 from cnoeabs.peaks (3.22, 7.14, 133.16 ppm; 6.18 A): 1 out of 3 assignments used, quality = 0.97: * HB3 TYR 117 + QD TYR 117 OK 97 97 100 100 2.3-2.8 2.7=100 HG3 MET 46 - QD TYR 117 far 0 97 0 - 8.2-10.2 HA VAL 73 - QD TYR 117 far 0 57 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (7.14, 7.14, 133.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * QD TYR 117 + QD TYR 117 OK 96 96 - 100 Peak 5669 from cnoeabs.peaks (6.56, 7.14, 133.16 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.97: * QE TYR 117 + QD TYR 117 OK 97 97 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.14, 6.56, 118.44 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: * QD TYR 117 + QE TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 far 0 84 0 - 6.8-9.7 QE TYR 115 - QE TYR 117 far 0 86 0 - 7.9-10.9 QD PHE 106 - QE TYR 117 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 5671 from cnoeabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 5675 from cnoeabs.peaks (6.31, 6.31, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 5676 from cnoeabs.peaks (6.24, 6.31, 132.38 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 38 + QD TYR 119 OK 67 84 85 94 2.4-6.1 9400/11087=65...(11) QE PHE 38 + QD TYR 119 OK 56 65 100 86 2.0-4.2 8159/8160=22...(15) Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (6.31, 6.24, 117.38 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 8001 from cnoeabs.peaks (2.42, 3.58, 50.40 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.85: HG2 MET 11 + HD2 PRO 12 OK 85 85 100 100 1.8-4.8 3.9/48=90, 1.8/8015=86...(24) HG3 GLN 25 - HD2 PRO 12 far 0 83 0 - 8.3-20.9 HG3 GLN 47 - HD2 PRO 12 far 0 100 0 - 8.4-36.8 HG2 GLN 47 - HD2 PRO 12 far 0 100 0 - 9.4-37.0 Violated in 0 structures by 0.00 A. Peak 8003 from cnoeabs.peaks (2.52, 4.33, 63.12 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.98: HB2 ASP 13 + HA PRO 12 OK 98 98 100 100 4.5-5.1 6011/6003=96...(4) Violated in 0 structures by 0.00 A. Peak 8005 from cnoeabs.peaks (1.96, 4.49, 53.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.84: HB2 LYS 61 + HA ASP 13 OK 84 100 85 99 2.7-22.4 9856=74, 1.8/8006=67...(13) HB3 MET 11 - HA ASP 13 far 5 100 5 - 4.6-7.7 HB3 PRO 98 - HA ASP 13 far 0 99 0 - 8.6-27.9 HB3 PRO 52 - HA ASP 13 far 0 78 0 - 8.9-27.1 Violated in 7 structures by 1.16 A. Peak 8006 from cnoeabs.peaks (2.09, 4.49, 53.68 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.63: HB3 LYS 61 + HA ASP 13 OK 63 90 70 100 2.1-23.0 1.8/8005=84, 8006=63...(13) HB3 GLN 62 - HA ASP 13 far 0 81 0 - 6.0-20.9 HB VAL 53 - HA ASP 13 far 0 99 0 - 9.8-23.2 Violated in 13 structures by 1.38 A. Peak 8007 from cnoeabs.peaks (1.96, 2.52, 40.83 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.35: HB2 LYS 61 + HB2 ASP 13 OK 35 100 35 100 2.8-21.8 8005/3.0=81, ~8006=53...(14) HB3 MET 11 - HB2 ASP 13 lone 9 100 50 19 4.6-8.8 8021/1.8=18 HB3 PRO 98 - HB2 ASP 13 far 0 99 0 - 9.2-28.3 HB ILE 56 - HB2 ASP 13 far 0 100 0 - 9.4-16.6 Violated in 19 structures by 1.93 A. Peak 8008 from cnoeabs.peaks (1.61, 2.52, 40.83 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.66: HD2 LYS 61 + HB2 ASP 13 OK 48 92 55 95 3.4-25.4 3.6/8007=42, 9857/3.0=28...(13) HD3 LYS 61 + HB2 ASP 13 OK 35 92 40 95 3.7-24.2 3.6/8007=42, 9857/3.0=32...(13) Violated in 12 structures by 1.25 A. Peak 8009 from cnoeabs.peaks (3.65, 1.81, 32.13 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 12 + HB2 MET 11 OK 99 99 100 100 3.4-4.7 51/3.0=85, 1.8/8010=76...(28) Violated in 10 structures by 0.06 A. Peak 8010 from cnoeabs.peaks (3.59, 1.81, 32.13 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 12 + HB2 MET 11 OK 99 99 100 100 2.0-3.9 48/3.0=84, 8012/1.8=84...(26) Violated in 0 structures by 0.00 A. Peak 8011 from cnoeabs.peaks (3.64, 1.96, 32.13 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 12 + HB3 MET 11 OK 99 99 100 100 4.4-5.1 51/3.0=86, 1.8/8012=83...(26) HA LYS 61 - HB3 PRO 98 far 0 64 0 - 5.9-12.3 HA LYS 61 - HB3 MET 11 far 0 81 0 - 8.0-25.4 HA THR 92 - HB3 PRO 98 far 0 78 0 - 8.2-10.5 Violated in 20 structures by 0.50 A. Peak 8012 from cnoeabs.peaks (3.59, 1.96, 32.13 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.92: HD2 PRO 12 + HB3 MET 11 OK 92 92 100 100 3.4-4.4 1.8/8011=69, 48/3.0=68...(25) HA LYS 61 - HB3 PRO 98 far 0 53 0 - 5.9-12.3 HA LYS 61 - HB3 MET 11 far 0 68 0 - 8.0-25.4 HA2 GLY 31 - HB2 LYS 34 far 0 86 0 - 9.0-10.4 HD2 PRO 12 - HB3 PRO 98 far 0 75 0 - 9.7-29.2 Violated in 4 structures by 0.05 A. Peak 8014 from cnoeabs.peaks (3.59, 2.44, 31.73 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.95: HD2 PRO 12 + HG2 MET 11 OK 95 95 100 100 1.8-4.8 8012/3.0=72, 8016/35=71...(24) HA LYS 61 - HG2 MET 11 far 0 63 0 - 6.5-23.4 HA2 GLY 31 - HG2 MET 68 far 0 87 0 - 8.0-11.3 HA2 GLY 31 - HB3 PRO 33 far 0 85 0 - 9.2-9.7 Violated in 3 structures by 0.02 A. Peak 8015 from cnoeabs.peaks (3.59, 2.37, 31.73 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 12 + HG3 MET 11 OK 99 99 100 100 3.5-4.0 8014/1.8=89, 48/16=89...(24) Violated in 0 structures by 0.00 A. Peak 8016 from cnoeabs.peaks (3.60, 2.00, 16.64 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.89: HD2 PRO 12 + QE MET 11 OK 89 89 100 100 1.7-2.5 1.8/8017=80...(19) HA LYS 61 - QE MET 11 far 7 73 10 - 4.3-17.7 Violated in 0 structures by 0.00 A. Peak 8017 from cnoeabs.peaks (3.65, 2.00, 16.64 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 12 + QE MET 11 OK 100 100 100 100 1.9-3.9 1.8/8016=92, 51/42=84...(19) HA LYS 61 - QE MET 11 poor 12 60 20 - 4.3-17.7 Violated in 0 structures by 0.00 A. Peak 8018 from cnoeabs.peaks (3.64, 2.37, 31.73 ppm; 6.55 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 12 + HG3 MET 11 OK 100 100 100 100 4.7-5.1 51/16=100, 1.8/8015=100...(28) HA LYS 61 - HG3 MET 11 far 4 71 5 - 6.8-24.2 Violated in 0 structures by 0.00 A. Peak 8019 from cnoeabs.peaks (4.66, 1.92, 27.30 ppm; 3.82 A): 2 out of 10 assignments used, quality = 1.00: HA MET 11 + HG2 PRO 12 OK 100 100 100 100 4.2-4.5 51/2.3=87, 48/2.3=83...(17) HA MET 11 + HG3 PRO 12 OK 100 100 100 100 4.3-4.6 51/2.3=87, 48/2.3=83...(17) HA GLN 62 - HG2 PRO 12 far 5 100 5 - 4.1-19.3 HA GLN 62 - HG3 PRO 12 far 0 99 0 - 5.3-20.3 HA MET 11 - HG2 PRO 52 far 0 84 0 - 6.6-34.9 HA LEU 87 - HG13 ILE 83 far 0 40 0 - 8.2-9.0 HG1 THR 110 - HG13 ILE 83 far 0 47 0 - 8.3-10.5 HA ARG 55 - HG2 PRO 12 far 0 71 0 - 8.4-22.3 HA ASN 139 - HG13 ILE 83 far 0 59 0 - 8.9-10.2 HA ARG 55 - HG3 PRO 12 far 0 70 0 - 9.1-23.6 Violated in 17 structures by 0.09 A. Peak 8021 from cnoeabs.peaks (1.93, 2.68, 40.83 ppm; 4.91 A): 4 out of 20 assignments used, quality = 0.88: HB2 ARG 140 + HB2 ASP 137 OK 51 64 80 100 4.1-6.8 4712/3.0=82, ~4722=59...(21) HB ILE 136 + HB2 ASP 137 OK 43 47 90 100 3.9-5.9 7761/7767=73, ~9708=59...(18) HG2 PRO 12 + HB3 ASP 13 OK 39 99 45 87 5.3-7.9 92/10280=57...(5) HB2 LYS 61 + HB3 ASP 13 OK 32 71 45 100 4.3-23.3 8005/3.0=62, ~8006=58...(16) HG3 PRO 12 - HB3 ASP 13 poor 20 98 20 - 5.1-8.0 HB2 GLN 62 - HB3 ASP 16 far 0 84 0 - 5.8-15.7 HB ILE 56 - HB3 ASP 16 far 0 59 0 - 6.1-13.6 HB3 LEU 69 - HB3 TYR 115 far 0 58 0 - 6.6-9.7 HB2 LYS 61 - HB3 ASP 16 far 0 55 0 - 6.6-15.6 HB2 MET 59 - HB3 ASP 16 far 0 77 0 - 6.7-17.4 HG3 PRO 12 - HB3 ASP 16 far 0 82 0 - 7.3-15.4 HG2 PRO 12 - HB3 ASP 16 far 0 84 0 - 7.4-14.3 HB2 GLN 62 - HB3 ASP 13 far 0 99 0 - 7.5-20.8 HB2 MET 59 - HB3 ASP 13 far 0 95 0 - 8.2-22.9 HB ILE 56 - HB3 TYR 115 far 0 67 0 - 8.3-10.9 HB3 PRO 98 - HB3 ASP 13 far 0 85 0 - 8.3-29.5 HB2 PRO 118 - HB3 TYR 115 far 0 89 0 - 8.8-10.6 HB3 PRO 52 - HB3 TYR 115 far 0 94 0 - 8.8-11.9 HB3 LEU 132 - HB2 ASP 137 far 0 62 0 - 9.1-11.1 HB ILE 56 - HB3 ASP 13 far 0 76 0 - 9.2-16.8 Violated in 1 structures by 0.01 A. Peak 8022 from cnoeabs.peaks (1.62, 2.68, 40.83 ppm; 5.49 A): 4 out of 17 assignments used, quality = 0.85: HB2 LYS 114 + HB3 TYR 115 OK 47 55 85 100 4.8-6.7 4.6/7430=77, ~10260=73...(18) HD2 LYS 61 + HB3 ASP 13 OK 42 60 70 99 3.8-26.9 8008/1.8=48, ~9773=36...(15) HD3 LYS 61 + HB3 ASP 13 OK 36 60 60 99 2.6-25.7 ~8008=47, ~8008=46...(15) HG2 ARG 141 + HB2 ASP 137 OK 23 53 70 62 3.4-8.5 9718/9716=59, ~4650=5 HD2 LYS 24 - HB3 ASP 16 far 4 84 5 - 5.2-22.3 HB2 PRO 57 - HB3 TYR 115 far 0 58 0 - 6.8-9.9 HD2 LYS 61 - HB3 ASP 16 far 0 46 0 - 6.9-19.0 HB2 PRO 57 - HB3 ASP 16 far 0 50 0 - 7.2-16.6 HB3 LEU 64 - HB3 TYR 115 far 0 93 0 - 7.8-11.1 HD3 LYS 61 - HB3 ASP 16 far 0 46 0 - 7.8-18.0 HB3 LEU 64 - HB3 ASP 16 far 0 84 0 - 8.5-16.8 HB3 LEU 26 - HB3 TYR 115 far 0 86 0 - 8.6-10.7 HG2 ARG 144 - HB2 ASP 137 far 0 47 0 - 8.8-19.1 HB2 PRO 57 - HB3 ASP 13 far 0 65 0 - 8.8-19.3 HG3 ARG 144 - HB2 ASP 137 far 0 64 0 - 9.1-18.8 HG3 ARG 49 - HB3 TYR 115 far 0 92 0 - 9.2-12.5 HB2 LEU 79 - HB3 TYR 115 far 0 58 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 8023 from cnoeabs.peaks (1.45, 2.68, 40.83 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 66 + HB3 TYR 115 OK 94 94 100 100 4.2-6.0 3.1/9858=99, ~9898=89...(26) HB3 LYS 114 + HB3 TYR 115 OK 92 92 100 100 4.3-5.8 7421/4.0=99...(18) Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (0.59, 2.68, 40.83 ppm; 6.50 A): 3 out of 10 assignments used, quality = 0.95: QD1 LEU 66 + HB3 TYR 115 OK 78 78 100 100 2.3-4.6 9368/7430=96...(26) QD1 ILE 56 + HB3 TYR 115 OK 68 94 90 81 5.7-7.9 4729/2.5=42, 9357/4.5=41...(6) QD1 LEU 132 + HB2 ASP 137 OK 22 63 45 79 6.3-8.7 9683/9676=57...(4) QG2 ILE 58 - HB3 ASP 13 poor 18 90 85 24 3.3-16.4 8273/8021=22 QG2 ILE 58 - HB3 ASP 16 lone 4 73 45 11 4.0-10.3 8272/9364=9 QD2 LEU 79 - HB3 TYR 115 far 3 62 5 - 7.3-9.8 QD1 ILE 56 - HB3 ASP 16 far 0 86 0 - 7.5-13.0 QD1 ILE 56 - HB3 ASP 13 far 0 100 0 - 9.4-17.2 QD2 LEU 79 - HB2 ASP 137 far 0 39 0 - 9.7-12.0 QD1 LEU 132 - HB3 TYR 115 far 0 92 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 8025 from cnoeabs.peaks (1.28, 3.75, 45.33 ppm; 4.09 A): 4 out of 10 assignments used, quality = 0.91: HG13 ILE 58 + HA2 GLY 15 OK 52 93 60 94 2.4-10.9 2.1/8285=32, 3.2/8280=29...(16) HG13 ILE 58 + HA3 GLY 15 OK 52 93 60 93 2.2-12.7 3.2/8280=32, 2.1/8285=31...(16) HG12 ILE 58 + HA3 GLY 15 OK 46 98 50 94 2.7-12.7 3.2/8280=32, 2.1/8285=31...(17) HG12 ILE 58 + HA2 GLY 15 OK 27 98 30 94 2.6-10.9 2.1/8285=32, 3.2/8280=29...(16) HG2 LYS 61 - HA3 GLY 15 far 10 96 10 - 4.6-19.8 HG2 LYS 61 - HA2 GLY 15 far 10 96 10 - 3.1-18.2 HG3 LYS 61 - HA2 GLY 15 far 9 88 10 - 4.2-19.0 HG3 LYS 61 - HA3 GLY 15 far 4 89 5 - 5.0-20.7 HG3 LYS 24 - HA3 GLY 15 far 0 63 0 - 7.7-19.5 HG3 LYS 24 - HA2 GLY 15 far 0 62 0 - 8.2-18.7 Violated in 8 structures by 0.58 A. Peak 8026 from cnoeabs.peaks (0.56, 3.75, 45.33 ppm; 3.78 A): 4 out of 4 assignments used, quality = 0.98: QD1 ILE 58 + HA3 GLY 15 OK 73 100 80 91 2.1-10.2 8285=31, 8285/1.8=29...(14) QG2 ILE 58 + HA3 GLY 15 OK 63 85 85 87 2.0-12.7 8280=37, 8280/1.8=27...(13) QD1 ILE 58 + HA2 GLY 15 OK 59 100 65 91 2.6-8.8 8285=32, 8285/1.8=30...(14) QG2 ILE 58 + HA2 GLY 15 OK 51 84 70 87 1.9-11.2 8280=34, 8280/1.8=29...(13) Violated in 1 structures by 0.21 A. Peak 8029 from cnoeabs.peaks (3.93, 3.75, 45.33 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 60 - HA2 GLY 15 far 0 76 0 - 6.5-19.8 HA ALA 60 - HA3 GLY 15 far 0 76 0 - 7.0-21.5 Violated in 20 structures by 4.89 A. Peak 8041 from cnoeabs.peaks (9.99, 7.05, 125.96 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8042 from cnoeabs.peaks (9.98, 7.29, 114.28 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8044 from cnoeabs.peaks (1.05, 3.79, 62.02 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.47: HG2 ARG 35 + HA TYR 27 OK 47 73 80 81 3.3-6.7 8111/8046=47...(9) QD2 LEU 26 - HA TYR 27 poor 15 60 25 - 4.4-5.9 Violated in 12 structures by 0.51 A. Peak 8045 from cnoeabs.peaks (0.95, 3.79, 62.02 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.83: QD1 LEU 29 + HA TYR 27 OK 72 97 85 87 4.2-6.0 8060/4.9=49...(14) HG3 ARG 35 + HA TYR 27 OK 39 98 45 88 2.9-6.6 1.8/8044=76...(7) HB2 LEU 39 - HA TYR 27 poor 19 60 35 92 4.8-7.3 3.2/8046=74...(12) QG2 VAL 63 - HA TYR 27 far 0 71 0 - 6.5-8.2 Violated in 11 structures by 0.21 A. Peak 8046 from cnoeabs.peaks (0.03, 3.79, 62.02 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.94: * QD1 LEU 39 + HA TYR 27 OK 94 99 100 94 2.6-4.0 8116=67, 8111/8044=24...(18) Violated in 8 structures by 0.07 A. Peak 8049 from cnoeabs.peaks (2.95, 2.45, 36.00 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.82: HB3 TYR 27 + HG3 GLU 28 OK 82 85 100 97 3.2-4.7 8050/1.8=62, 4.7/6112=52...(11) HB2 ASP 30 - HG3 GLU 28 far 0 63 0 - 8.6-10.7 HB3 PHE 67 - HG3 GLU 28 far 0 100 0 - 9.1-11.1 Violated in 3 structures by 0.02 A. Peak 8050 from cnoeabs.peaks (2.96, 2.22, 36.00 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.97: HB3 TYR 27 + HG2 GLU 28 OK 97 97 100 99 2.5-5.0 8049/1.8=86, 4.7/325=62...(10) HB3 TYR 27 - HG2 GLU 37 far 0 78 0 - 8.4-11.9 HB2 ASP 30 - HG2 GLU 28 far 0 85 0 - 8.7-10.8 HB3 PHE 67 - HG2 GLU 37 far 0 81 0 - 9.7-12.1 HB3 PHE 67 - HG2 GLU 28 far 0 99 0 - 9.8-11.8 Violated in 2 structures by 0.00 A. Peak 8051 from cnoeabs.peaks (3.04, 2.22, 36.00 ppm; 5.10 A): 3 out of 12 assignments used, quality = 0.96: HB2 TYR 27 + HG2 GLU 28 OK 78 78 100 100 3.2-5.8 1.8/8050=84, ~8049=72...(6) HE3 LYS 36 + HG2 GLU 37 OK 56 57 100 99 3.1-5.4 3.0/10800=86...(12) HE2 LYS 36 + HG2 GLU 37 OK 55 59 95 99 3.4-6.7 3.0/10800=86...(12) HD3 ARG 35 - HG2 GLU 28 far 12 78 15 - 5.1-10.2 HE3 LYS 34 - HG2 GLU 37 far 9 61 15 - 3.9-10.3 HE2 LYS 34 - HG2 GLU 37 far 7 69 10 - 4.8-9.7 HD3 ARG 35 - HG2 GLU 37 far 0 59 0 - 7.4-10.3 HE3 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.8-13.7 HB2 PHE 67 - HG2 GLU 37 far 0 83 0 - 8.5-11.9 HE2 LYS 36 - HG2 GLU 28 far 0 78 0 - 8.6-12.7 HB2 TYR 27 - HG2 GLU 37 far 0 59 0 - 8.7-12.0 HB3 ASP 65 - HG2 GLU 28 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8052 from cnoeabs.peaks (4.04, 2.22, 29.57 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 25 + HB2 GLU 28 OK 96 100 100 96 3.0-5.1 10860/1.8=79...(7) HA LYS 24 - HB2 GLU 28 far 0 85 0 - 5.2-7.2 Violated in 13 structures by 0.22 A. Peak 8053 from cnoeabs.peaks (4.04, 2.45, 36.00 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.98: HA GLN 25 + HG3 GLU 28 OK 94 100 95 99 2.0-5.6 10860/3.0=68...(12) HA LYS 24 + HG3 GLU 28 OK 76 85 95 94 3.6-5.4 4.0/8054=50...(10) HD2 PRO 33 - HG3 GLU 28 far 0 97 0 - 9.9-13.7 Violated in 3 structures by 0.04 A. Peak 8054 from cnoeabs.peaks (1.42, 2.45, 36.00 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.87: HG2 LYS 24 + HG3 GLU 28 OK 87 97 90 100 2.0-5.8 1.8/11372=72, 10893=70...(13) HB2 ARG 35 - HG3 GLU 28 far 0 87 0 - 6.6-10.5 HG2 LYS 36 - HG3 GLU 28 far 0 97 0 - 8.1-12.6 Violated in 3 structures by 0.13 A. Peak 8058 from cnoeabs.peaks (4.55, 0.91, 23.00 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 28 + QD2 LEU 29 OK 99 100 100 99 3.8-5.1 3.6/6125=71...(7) HA LEU 97 - QD2 LEU 29 far 0 100 0 - 6.5-11.8 HA MET 59 - QD2 LEU 29 far 0 95 0 - 9.3-12.7 HA PRO 98 - QD2 LEU 29 far 0 100 0 - 9.8-15.4 Violated in 18 structures by 0.36 A. Peak 8060 from cnoeabs.peaks (4.07, 0.96, 25.10 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 26 + QD1 LEU 29 OK 99 100 100 99 2.0-3.4 9769/2.1=58, 10864=50...(26) HA GLN 25 - QD1 LEU 29 far 0 60 0 - 5.4-6.8 HA LYS 24 - QD1 LEU 29 far 0 96 0 - 7.2-8.1 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 7.7-11.0 HD2 PRO 33 - QD1 LEU 29 far 0 83 0 - 9.1-10.5 HD3 PRO 33 - QD1 LEU 29 far 0 78 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 8061 from cnoeabs.peaks (3.83, 0.96, 25.10 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 29 OK 99 100 100 99 4.0-5.5 2.8/8070=72, ~8380=52...(14) HA MET 68 + QD1 LEU 29 OK 77 92 85 99 4.2-6.3 3.0/9779=74...(12) HA LEU 72 - QD1 LEU 29 far 0 78 0 - 9.4-11.4 Violated in 3 structures by 0.05 A. Peak 8062 from cnoeabs.peaks (4.35, 0.96, 25.10 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 65 + QD1 LEU 29 OK 99 100 100 100 1.8-2.8 3.0/8065=55...(22) HA ASN 96 - QD1 LEU 29 far 0 65 0 - 7.6-10.7 HA TYR 70 - QD1 LEU 29 far 0 73 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 8063 from cnoeabs.peaks (3.03, 0.96, 25.10 ppm; 3.70 A): 3 out of 7 assignments used, quality = 0.99: HB3 ASP 65 + QD1 LEU 29 OK 94 95 100 100 1.9-3.9 1.8/8065=81, 3.0/8062=59...(22) HB2 PHE 67 + QD1 LEU 29 OK 71 95 85 89 1.8-4.8 6654/8407=26, ~10536=24...(22) HD3 ARG 35 + QD1 LEU 29 OK 23 95 35 70 3.8-5.8 8057/379=23, 3.0/616=14...(16) HE2 LYS 34 - QD1 LEU 29 far 0 68 0 - 8.2-12.7 HE3 LYS 34 - QD1 LEU 29 far 0 57 0 - 9.2-13.2 HE2 LYS 36 - QD1 LEU 29 far 0 95 0 - 9.6-11.6 HE3 LYS 36 - QD1 LEU 29 far 0 93 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 8065 from cnoeabs.peaks (2.47, 0.96, 25.10 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + QD1 LEU 29 OK 99 100 100 100 1.8-3.4 8381=60, 8066/2.1=55...(19) HG3 GLU 28 - QD1 LEU 29 far 0 93 0 - 5.6-8.3 Violated in 0 structures by 0.00 A. Peak 8066 from cnoeabs.peaks (2.42, 0.91, 23.00 ppm; 3.43 A): 3 out of 6 assignments used, quality = 0.93: HG3 GLN 25 + QD2 LEU 29 OK 82 90 100 91 2.0-4.2 3.5/8073=38, 10585=19...(19) HG2 MET 68 + QD2 LEU 29 OK 41 95 50 87 3.5-7.0 9915/2.1=26, ~9779=24...(15) HG2 GLN 25 + QD2 LEU 29 OK 36 57 70 90 2.1-5.4 3.5/8073=38...(16) HG3 MET 59 - QD2 LEU 29 far 0 57 0 - 7.6-12.8 HB3 PRO 33 - QD2 LEU 29 far 0 89 0 - 9.1-13.2 HB ILE 91 - QD2 LEU 29 far 0 57 0 - 9.9-13.0 Violated in 3 structures by 0.03 A. Peak 8067 from cnoeabs.peaks (2.76, 0.91, 23.00 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASN 96 - QD2 LEU 29 lone 1 68 85 2 4.9-10.4 HB3 ASP 40 - QD2 LEU 29 far 0 97 0 - 8.3-12.2 HG3 GLN 111 - QD2 LEU 29 far 0 90 0 - 9.7-13.0 Violated in 11 structures by 0.29 A. Peak 8068 from cnoeabs.peaks (3.04, 0.91, 23.00 ppm; 4.60 A): 3 out of 8 assignments used, quality = 0.97: HB3 ASP 65 + QD2 LEU 29 OK 85 100 85 100 1.9-5.8 1.8/8066=94, 3.0/8059=72...(22) HB2 PHE 67 + QD2 LEU 29 OK 72 100 75 96 3.5-7.3 1.8/10536=54...(15) HD3 ARG 35 + QD2 LEU 29 OK 34 73 60 78 2.4-7.1 8057/6125=37, ~616=14...(14) HB2 TYR 27 - QD2 LEU 29 far 12 83 15 - 5.2-6.5 HB3 ASP 30 - QD2 LEU 29 far 6 63 10 - 2.5-6.9 HE2 LYS 36 - QD2 LEU 29 far 0 73 0 - 8.9-11.9 HE3 LYS 36 - QD2 LEU 29 far 0 71 0 - 9.2-12.4 HE2 LYS 34 - QD2 LEU 29 far 0 92 0 - 9.2-14.4 Violated in 2 structures by 0.01 A. Peak 8070 from cnoeabs.peaks (7.66, 0.96, 25.10 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.78: H LEU 66 + QD1 LEU 29 OK 78 78 100 100 2.0-3.5 3.6/8062=71...(16) H LEU 97 - QD1 LEU 29 far 0 98 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 8071 from cnoeabs.peaks (8.56, 0.96, 25.10 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: H ASP 40 - QD1 LEU 29 far 0 89 0 - 6.5-9.4 H LEU 72 - QD1 LEU 29 far 0 96 0 - 7.2-9.2 Violated in 20 structures by 2.20 A. Peak 8072 from cnoeabs.peaks (9.19, 0.96, 25.10 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: H ASP 65 + QD1 LEU 29 OK 98 100 100 98 3.5-5.0 3.0/8062=72...(8) H TYR 112 - QD1 LEU 29 far 0 100 0 - 10.0-11.3 Violated in 17 structures by 0.32 A. Peak 8073 from cnoeabs.peaks (7.50, 0.91, 23.00 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.96: HE22 GLN 25 + QD2 LEU 29 OK 96 100 100 97 1.9-4.4 10935=44, 1.7/10936=34...(15) HE22 GLN 62 - QD2 LEU 29 far 8 76 10 - 3.9-9.0 H TYR 70 - QD2 LEU 29 far 0 99 0 - 7.5-10.3 Violated in 7 structures by 0.06 A. Peak 8074 from cnoeabs.peaks (1.15, 0.91, 23.00 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.45: QD1 LEU 26 + QD2 LEU 29 OK 45 71 65 99 2.4-4.7 8075/2.1=65...(22) HG LEU 64 - QD2 LEU 29 far 0 90 0 - 5.3-7.5 QD1 LEU 69 - QD2 LEU 29 far 0 96 0 - 6.0-8.4 QG2 THR 18 - QD2 LEU 29 far 0 92 0 - 7.7-16.5 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 8.4-11.1 Violated in 18 structures by 0.79 A. Peak 8075 from cnoeabs.peaks (1.17, 0.96, 25.10 ppm; 3.13 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 26 + QD1 LEU 29 OK 97 99 100 99 1.8-3.6 8074/2.1=45...(29) QD1 LEU 69 - QD1 LEU 29 far 0 100 0 - 5.3-6.5 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 7.0-9.1 QG2 THR 92 - QD1 LEU 29 far 0 89 0 - 8.3-9.7 HB3 LEU 108 - QD1 LEU 29 far 0 92 0 - 9.1-12.0 HB2 LEU 72 - QD1 LEU 29 far 0 100 0 - 9.3-11.0 Violated in 18 structures by 0.26 A. Peak 8083 from cnoeabs.peaks (8.26, 4.09, 51.07 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: H ASP 32 + HD3 PRO 33 OK 100 100 100 100 4.8-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8084 from cnoeabs.peaks (8.26, 4.05, 51.07 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H ASP 32 + HD2 PRO 33 OK 100 100 100 100 4.8-4.8 8085=100, 3.0/423=90...(19) H LEU 39 - HD2 PRO 33 far 0 99 0 - 9.8-10.5 Violated in 20 structures by 0.21 A. Peak 8089 from cnoeabs.peaks (4.07, 2.69, 42.22 ppm; 4.80 A): 3 out of 4 assignments used, quality = 1.00: HA LYS 34 + HB2 ASP 32 OK 88 100 90 98 4.8-6.9 3.0/10820=60, ~10819=47...(9) HD2 PRO 33 + HB2 ASP 32 OK 83 83 100 100 2.7-4.0 4.8=100 HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 4.0-4.9 4.8=100 HA LEU 26 - HB2 ASP 32 far 0 100 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8090 from cnoeabs.peaks (4.08, 2.89, 42.22 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.97: HD3 PRO 33 + HB3 ASP 32 OK 89 89 100 100 4.0-4.9 4.8=97, 425/3.0=76...(21) HD2 PRO 33 + HB3 ASP 32 OK 71 71 100 100 2.6-4.1 4.8=97, ~425=64, ~424=64...(22) HA LYS 34 - HB3 ASP 32 far 10 100 10 - 4.9-6.7 HA LEU 26 - HB3 ASP 32 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 8098 from cnoeabs.peaks (6.96, 1.96, 31.79 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.31: QD PHE 38 + HB2 LYS 34 OK 31 100 75 41 4.7-6.1 8097/3.0=15, ~807=12...(5) HD2 HIS 10 - HB3 MET 11 poor 7 68 40 26 2.9-8.4 10966/1.8=22, 4.0/502=3 QD PHE 38 - HB3 ARG 124 far 0 57 0 - 8.0-11.2 QD TYR 112 - HB3 ARG 124 far 0 28 0 - 8.6-11.9 Violated in 19 structures by 0.67 A. Peak 8099 from cnoeabs.peaks (6.97, 1.79, 28.37 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 67 - HD3 LYS 34 far 0 76 0 - 5.0-6.9 HZ PHE 67 - HD2 LYS 34 far 0 76 0 - 5.0-7.4 QD PHE 38 - HD3 LYS 34 far 0 96 0 - 6.9-9.1 QD PHE 38 - HD2 LYS 34 far 0 96 0 - 7.3-9.1 Violated in 20 structures by 1.28 A. Peak 8100 from cnoeabs.peaks (0.04, 2.06, 58.74 ppm; 5.71 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 39 + HA ARG 35 OK 90 90 100 100 3.2-4.0 4.3/6252=72, 8111/3.9=71...(33) Violated in 0 structures by 0.00 A. Peak 8101 from cnoeabs.peaks (6.71, 3.87, 59.28 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.94: * QE TYR 27 + HA LYS 36 OK 94 95 100 100 2.3-5.3 4789=64, 9779/3.8=63...(22) HZ PHE 43 - HA LYS 36 far 0 99 0 - 6.1-8.9 QE TYR 70 - HA LYS 36 far 0 100 0 - 8.0-12.9 Violated in 5 structures by 0.07 A. Peak 8104 from cnoeabs.peaks (0.01, 3.87, 59.28 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 39 + HA LYS 36 OK 99 99 100 100 2.7-3.7 9790=65, 6267/6253=49...(23) Violated in 0 structures by 0.00 A. Peak 8108 from cnoeabs.peaks (6.84, 2.73, 39.31 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.90: QD PHE 67 + HB2 PHE 38 OK 86 87 100 99 3.1-5.7 2.2/9810=68, 8107/3.2=61...(10) QD PHE 67 + HB3 TYR 70 OK 29 57 60 84 5.1-6.3 8524/8504=57...(7) Violated in 1 structures by 0.00 A. Peak 8109 from cnoeabs.peaks (7.07, 3.32, 39.31 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.96: QE PHE 67 + HB3 PHE 38 OK 96 99 100 98 2.2-5.0 9810/1.8=79, ~8107=51...(7) QD TYR 70 - HB3 PHE 38 far 9 90 10 - 5.7-7.4 H MET 68 - HB3 PHE 38 far 0 100 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 8111 from cnoeabs.peaks (1.05, 0.02, 26.33 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.97: HG2 ARG 35 + QD1 LEU 39 OK 85 90 95 99 2.0-5.0 8044/8046=41...(37) QD2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 1.7-3.3 8121/2.1=87...(33) QG2 VAL 53 - QD1 LEU 39 far 0 100 0 - 7.1-8.8 HB2 LEU 116 - QD1 LEU 39 far 0 87 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 8112 from cnoeabs.peaks (1.20, 0.02, 26.33 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 26 + QD1 LEU 39 OK 89 89 100 100 1.8-3.8 2.1/10915=88...(31) HG12 ILE 56 - QD1 LEU 39 far 5 100 5 - 4.9-7.9 HG13 ILE 56 - QD1 LEU 39 far 0 100 0 - 5.9-8.4 Violated in 0 structures by 0.00 A. Peak 8113 from cnoeabs.peaks (1.69, 0.02, 26.33 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 26 + QD1 LEU 39 OK 100 100 100 100 1.8-4.4 10915=99, 2.1/10574=72...(26) HB2 MET 68 - QD1 LEU 39 far 0 68 0 - 7.5-8.4 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 7.6-10.9 HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 7.7-11.2 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 8.2-9.5 Violated in 8 structures by 0.06 A. Peak 8114 from cnoeabs.peaks (2.09, 0.02, 26.33 ppm; 6.09 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 36 + QD1 LEU 39 OK 100 100 100 100 4.2-5.3 3.0/8104=94...(24) HB2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 2.1-4.1 3.0/10915=98...(25) HB3 GLN 25 - QD1 LEU 39 far 5 100 5 - 6.6-8.1 HB VAL 53 - QD1 LEU 39 far 0 100 0 - 7.9-9.5 HG2 PRO 33 - QD1 LEU 39 far 0 99 0 - 9.1-10.1 HB3 GLN 62 - QD1 LEU 39 far 0 71 0 - 9.3-13.4 HG3 PRO 33 - QD1 LEU 39 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 8115 from cnoeabs.peaks (3.04, 0.02, 26.33 ppm; 5.17 A): 3 out of 9 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 39 OK 100 100 100 100 2.1-3.9 ~8118=69, 8118/2.1=56...(28) HB2 TYR 27 + QD1 LEU 39 OK 80 85 95 99 3.9-6.2 3.0/8046=90...(14) HD3 ARG 35 + QD1 LEU 39 OK 67 71 95 100 1.9-6.1 3.0/8111=84, 4.8/8100=46...(23) HB3 ASP 65 - QD1 LEU 39 poor 20 100 20 - 5.4-7.1 HB3 ASP 30 - QD1 LEU 39 poor 16 65 25 - 5.3-7.4 HE3 LYS 36 - QD1 LEU 39 far 0 68 0 - 7.4-9.0 HE2 LYS 36 - QD1 LEU 39 far 0 71 0 - 7.6-8.5 HE2 LYS 34 - QD1 LEU 39 far 0 93 0 - 7.9-11.4 HE3 LYS 34 - QD1 LEU 39 far 0 87 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 8116 from cnoeabs.peaks (3.80, 0.02, 26.33 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 27 + QD1 LEU 39 OK 98 99 100 100 2.6-4.0 8046=98, 8044/8111=32...(19) HA LEU 66 - QD1 LEU 39 far 0 65 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 8117 from cnoeabs.peaks (3.84, 0.67, 22.21 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 66 + QD2 LEU 39 OK 96 96 100 100 4.0-4.4 3.0/11496=80...(24) HA MET 68 - QD2 LEU 39 far 0 99 0 - 6.0-7.3 HD2 PRO 118 - QD2 LEU 39 far 0 99 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 8118 from cnoeabs.peaks (2.97, 0.67, 22.21 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.82: HB3 PHE 67 + QD2 LEU 39 OK 82 83 100 99 3.0-4.5 3.0/8128=64, 3.7/8132=48...(15) HB2 TYR 115 - QD2 LEU 39 far 12 81 15 - 5.0-6.6 HB2 ASP 30 - QD2 LEU 39 far 0 99 0 - 6.5-9.7 HB3 TYR 27 - QD2 LEU 39 far 0 100 0 - 7.2-8.7 HA VAL 71 - QD2 LEU 39 far 0 100 0 - 7.8-9.1 HB3 HIS 14 - QD2 LEU 39 far 0 87 0 - 8.4-19.5 Violated in 1 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (2.73, 0.67, 22.21 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HB2 PHE 38 + QD2 LEU 39 OK 100 100 100 100 4.8-6.0 6258/6268=99...(20) HB3 TYR 70 + QD2 LEU 39 OK 95 100 100 95 4.3-5.5 1932/8128=51...(11) HB3 PHE 43 + QD2 LEU 39 OK 91 93 100 97 6.5-7.4 5.8/8130=78, 4.5/8131=46...(6) HB3 ASP 40 + QD2 LEU 39 OK 78 78 100 100 6.6-6.9 3.3/6282=100, ~6279=75...(14) HB3 MET 46 - QD2 LEU 39 far 0 97 0 - 7.8-9.5 HB3 GLU 120 - QD2 LEU 39 far 0 99 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 8120 from cnoeabs.peaks (2.04, 0.67, 22.21 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.87: HA ARG 35 + QD2 LEU 39 OK 81 81 100 100 4.2-4.9 6252/6268=76...(34) HB2 GLU 37 + QD2 LEU 39 OK 32 73 55 79 7.4-8.5 4.6/9788=64, 8120=39 HB3 GLU 37 - QD2 LEU 39 far 0 65 0 - 7.7-8.5 HB3 LYS 34 - QD2 LEU 39 far 0 100 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (1.06, 0.67, 22.21 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 26 + QD2 LEU 39 OK 92 92 100 100 1.8-3.5 10910=50, 10574/2.1=42...(34) HG2 ARG 35 - QD2 LEU 39 far 0 97 0 - 4.3-6.7 HB2 LEU 116 - QD2 LEU 39 far 0 73 0 - 5.3-7.3 QG2 VAL 53 - QD2 LEU 39 far 0 99 0 - 5.6-7.3 Violated in 15 structures by 0.13 A. Peak 8122 from cnoeabs.peaks (0.30, 0.67, 22.21 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 42 + QD2 LEU 39 OK 96 97 100 99 2.0-3.3 2.1/11439=75, 10060=38...(22) QD1 ILE 91 - QD2 LEU 39 far 0 68 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8125 from cnoeabs.peaks (6.72, 0.02, 26.33 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 43 + QD1 LEU 39 OK 100 100 100 100 3.2-5.3 8130/2.1=86...(16) QE TYR 27 + QD1 LEU 39 OK 45 71 65 97 3.4-6.6 5.6/8046=54...(12) QE TYR 70 - QD1 LEU 39 far 9 95 10 - 4.9-9.6 Violated in 0 structures by 0.00 A. Peak 8126 from cnoeabs.peaks (6.96, 0.02, 26.33 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 38 + QD1 LEU 39 OK 100 100 100 100 3.4-4.8 6260/6267=69...(17) QD PHE 23 - QD1 LEU 39 poor 16 78 20 - 4.5-8.4 Violated in 4 structures by 0.01 A. Peak 8127 from cnoeabs.peaks (7.22, 0.02, 26.33 ppm; 5.36 A): 2 out of 3 assignments used, quality = 1.00: H GLU 37 + QD1 LEU 39 OK 99 100 100 99 4.9-5.9 3.6/8104=77...(11) QD TYR 27 + QD1 LEU 39 OK 86 87 100 99 3.0-5.1 3.7/8046=84...(18) QD PHE 45 - QD1 LEU 39 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8128 from cnoeabs.peaks (4.18, 0.67, 22.21 ppm; 4.46 A): 1 out of 8 assignments used, quality = 0.90: HA PHE 67 + QD2 LEU 39 OK 90 90 100 100 2.3-3.5 3.0/8118=62, 2.8/8132=57...(28) HA PHE 38 - QD2 LEU 39 far 15 98 15 - 5.2-5.9 HA PHE 43 - QD2 LEU 39 far 0 83 0 - 6.0-7.0 HA LEU 64 - QD2 LEU 39 far 0 99 0 - 7.5-8.5 HB2 SER 44 - QD2 LEU 39 far 0 87 0 - 8.5-9.3 HA GLU 120 - QD2 LEU 39 far 0 92 0 - 8.5-10.6 HG1 THR 74 - QD2 LEU 39 far 0 99 0 - 9.0-10.1 HB3 SER 44 - QD2 LEU 39 far 0 87 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8129 from cnoeabs.peaks (6.26, 0.67, 22.21 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 38 + QD2 LEU 39 OK 94 97 100 97 1.9-3.6 2.2/8129=44, 2.2/8131=39...(23) QE TYR 119 - QD2 LEU 39 far 0 90 0 - 4.8-7.6 Violated in 3 structures by 0.01 A. Peak 8130 from cnoeabs.peaks (6.73, 0.67, 22.21 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.89: HZ PHE 43 + QD2 LEU 39 OK 89 92 100 97 2.1-4.0 10883/8121=60...(14) QE TYR 70 - QD2 LEU 39 far 11 73 15 - 3.8-7.5 Violated in 0 structures by 0.00 A. Peak 8131 from cnoeabs.peaks (6.98, 0.67, 22.21 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 38 + QD2 LEU 39 OK 91 93 100 97 2.1-3.8 2.2/8129=58...(19) QE PHE 43 + QD2 LEU 39 OK 77 85 100 91 2.8-3.8 2.2/8130=43...(15) HZ PHE 67 - QD2 LEU 39 far 0 81 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 8132 from cnoeabs.peaks (7.31, 0.67, 22.21 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.87: H PHE 67 + QD2 LEU 39 OK 87 87 100 100 1.8-2.9 2.8/8128=59, 3.7/8118=48...(22) QD TYR 115 - QD2 LEU 39 poor 20 100 30 66 4.7-6.1 8132=23, 4726/11497=18...(9) H ARG 35 - QD2 LEU 39 far 0 100 0 - 6.6-7.1 H ASP 30 - QD2 LEU 39 far 0 100 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 8133 from cnoeabs.peaks (7.33, 0.02, 26.33 ppm; 5.60 A): 3 out of 4 assignments used, quality = 0.99: H ARG 35 + QD1 LEU 39 OK 92 92 100 100 5.1-5.9 4.5/8111=74, 2.8/8100=72...(19) H ASP 30 + QD1 LEU 39 OK 75 87 100 87 4.9-5.9 4.2/10976=50...(8) QD PHE 43 + QD1 LEU 39 OK 73 73 100 100 4.8-5.7 ~4745=75, 2.2/4755=71...(17) QD TYR 115 - QD1 LEU 39 far 0 83 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (3.84, 1.77, 26.52 ppm; 4.11 A): 3 out of 10 assignments used, quality = 0.84: HA LYS 36 + HG LEU 39 OK 55 60 100 91 4.2-4.6 9790/2.1=35, ~11242=27...(15) HA LEU 72 + HG LEU 72 OK 54 54 100 100 3.1-3.7 3.7=100 HA MET 68 + HG LEU 95 OK 23 68 35 98 4.3-7.1 ~8443=38, ~9979=37...(26) HA MET 68 - HG LEU 72 far 3 57 5 - 3.9-6.6 HA LEU 66 - HG LEU 95 far 0 56 0 - 6.3-8.5 HA LEU 66 - HG LEU 39 far 0 90 0 - 6.7-7.2 HA LEU 72 - HG LEU 95 far 0 64 0 - 6.8-9.1 HA MET 68 - HG LEU 39 far 0 100 0 - 7.5-8.8 HA ALA 104 - HG LEU 95 far 0 68 0 - 8.1-12.3 HA LEU 66 - HG LEU 72 far 0 46 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 8138 from cnoeabs.peaks (6.72, 4.42, 57.18 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.54: HZ PHE 43 + HA ASP 40 OK 54 99 75 73 4.9-7.1 5.8/875=32, 3.8/873=23...(6) QE TYR 27 - HA ASP 40 poor 15 60 25 - 4.5-9.9 QE TYR 70 - HA ASP 40 far 0 89 0 - 9.6-12.8 Violated in 20 structures by 0.81 A. Peak 8139 from cnoeabs.peaks (7.16, 2.82, 42.01 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.70: QE TYR 115 + HE3 LYS 114 OK 70 100 70 100 2.1-5.7 8140/1.8=76...(17) QD TYR 117 - HE3 LYS 114 poor 8 97 25 34 4.1-9.8 9311/3820=19, 8140/1.8=8...(4) QD PHE 106 - HE3 LYS 114 far 0 87 0 - 8.0-13.1 Violated in 13 structures by 0.56 A. Peak 8140 from cnoeabs.peaks (7.16, 2.76, 42.01 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.75: QE TYR 115 + HE2 LYS 114 OK 75 100 75 100 2.1-5.7 8139/1.8=67, 9341/3.0=55...(21) QD TYR 117 - HE2 LYS 114 far 15 97 15 - 3.1-9.2 QD PHE 106 - HE2 LYS 114 far 0 87 0 - 8.4-12.7 Violated in 12 structures by 0.41 A. Peak 8143 from cnoeabs.peaks (1.00, 0.52, 22.80 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD1 LEU 42 OK 100 100 100 100 1.9-3.3 8143=99, 9392/2.1=66...(33) QD1 LEU 116 - QD1 LEU 42 far 5 92 5 - 3.7-5.3 HB2 LEU 39 - QD1 LEU 42 far 0 73 0 - 6.2-7.7 QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 6.4-7.8 QG2 THR 110 - QD1 LEU 42 far 0 63 0 - 9.0-10.3 Violated in 2 structures by 0.00 A. Peak 8145 from cnoeabs.peaks (1.43, 0.52, 22.80 ppm; 5.92 A): 1 out of 5 assignments used, quality = 0.84: HB3 LEU 66 + QD1 LEU 42 OK 84 89 95 100 4.4-7.0 8154/2.1=92, ~8405=77...(13) HB3 LYS 114 - QD1 LEU 42 poor 15 100 25 61 6.6-7.8 10213/10279=45...(3) HB3 LYS 123 - QD1 LEU 42 far 0 89 0 - 7.1-9.9 HG2 LYS 48 - QD1 LEU 42 far 0 93 0 - 7.3-10.8 HD2 LYS 114 - QD1 LEU 42 far 0 65 0 - 8.6-10.2 Violated in 5 structures by 0.08 A. Peak 8147 from cnoeabs.peaks (2.40, 0.52, 22.80 ppm; 4.05 A): 2 out of 5 assignments used, quality = 0.99: QE MET 46 + QD1 LEU 42 OK 93 93 100 100 2.9-4.2 10701=88, 3.3/8151=51...(17) HG2 MET 46 + QD1 LEU 42 OK 91 92 100 99 2.1-4.9 1.8/8151=67...(16) HB3 PRO 118 - QD1 LEU 42 far 0 92 0 - 5.0-6.8 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.5-9.4 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 8148 from cnoeabs.peaks (2.77, 0.52, 22.80 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.92: HB3 TYR 119 + QD1 LEU 42 OK 92 92 100 100 2.1-4.5 1.8/8149=76, 2.7/8160=72...(16) HB3 PHE 43 - QD1 LEU 42 far 0 81 0 - 5.2-6.3 HB2 ASP 41 - QD1 LEU 42 far 0 100 0 - 5.5-7.3 HG3 MET 113 - QD1 LEU 42 far 0 87 0 - 8.0-9.7 HB3 ASP 40 - QD1 LEU 42 far 0 95 0 - 8.1-8.3 HE2 LYS 114 - QD1 LEU 42 far 0 99 0 - 8.4-10.0 HG3 GLN 111 - QD1 LEU 42 far 0 95 0 - 9.8-11.9 Violated in 2 structures by 0.02 A. Peak 8149 from cnoeabs.peaks (2.91, 0.52, 22.80 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: HB2 TYR 119 + QD1 LEU 42 OK 93 93 100 100 2.3-4.1 1.8/8148=88, 2.7/8160=81...(19) HD2 ARG 35 - QD1 LEU 42 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 8150 from cnoeabs.peaks (3.11, 0.52, 22.80 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.70: HA TYR 119 + QD1 LEU 42 OK 70 73 95 100 4.1-5.6 8150=76, 2.8/9420=70...(18) HD3 ARG 49 - QD1 LEU 42 far 9 63 15 - 4.5-8.2 Violated in 16 structures by 0.21 A. Peak 8151 from cnoeabs.peaks (3.19, 0.52, 22.80 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.70: HG3 MET 46 + QD1 LEU 42 OK 70 71 100 99 2.1-4.0 3.3/10701=67...(15) HB3 TYR 117 - QD1 LEU 42 poor 16 63 25 - 5.2-6.7 HD2 ARG 55 - QD1 LEU 42 far 0 98 0 - 9.4-14.8 HD3 ARG 124 - QD1 LEU 42 far 0 65 0 - 9.5-11.7 HD3 ARG 55 - QD1 LEU 42 far 0 100 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 8152 from cnoeabs.peaks (3.16, 0.31, 25.30 ppm; 5.95 A): 2 out of 4 assignments used, quality = 0.99: HB2 TYR 70 + QD2 LEU 42 OK 92 93 100 98 5.1-6.5 9376/9392=76, 8152=67...(7) HA LEU 39 + QD2 LEU 42 OK 83 83 100 100 2.2-3.6 10692/9392=85...(13) HD2 ARG 55 - QD2 LEU 42 far 0 85 0 - 9.0-13.9 HD3 ARG 55 - QD2 LEU 42 far 0 71 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (1.44, 0.31, 25.30 ppm; 5.21 A): 1 out of 5 assignments used, quality = 0.92: HB3 LEU 66 + QD2 LEU 42 OK 92 92 100 100 2.4-4.4 3.1/8405=90, 3.1/9893=84...(16) HB3 LYS 114 - QD2 LEU 42 far 5 100 5 - 6.1-8.4 HB3 LYS 123 - QD2 LEU 42 far 0 92 0 - 7.7-11.2 HD2 LYS 114 - QD2 LEU 42 far 0 60 0 - 8.7-10.3 HG2 LYS 48 - QD2 LEU 42 far 0 96 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 8155 from cnoeabs.peaks (1.00, 0.31, 25.30 ppm; 3.51 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 100 100 100 100 1.7-1.8 10230=100, 9391/2.1=77...(23) QD1 LEU 116 + QD2 LEU 42 OK 92 92 100 100 3.0-3.9 2.1/9392=76, 3.1/8156=49...(26) HB2 LEU 39 + QD2 LEU 42 OK 26 73 40 89 3.7-6.0 3.2/8122=43, ~11439=25...(16) QD2 LEU 69 - QD2 LEU 42 far 0 100 0 - 5.5-6.4 QG2 THR 110 - QD2 LEU 42 far 0 63 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (0.65, 0.31, 25.30 ppm; 3.40 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 39 + QD2 LEU 42 OK 91 93 100 97 2.0-3.3 8122=56, 11439/2.1=52...(22) QD2 LEU 66 + QD2 LEU 42 OK 89 92 100 97 2.1-4.3 8405=71, 2.1/9893=51...(18) HB3 LEU 116 + QD2 LEU 42 OK 67 71 95 99 3.7-4.6 8156=81, 3.2/9392=54...(15) QD2 LEU 64 - QD2 LEU 42 far 0 78 0 - 5.9-6.7 QD1 LEU 126 - QD2 LEU 42 far 0 90 0 - 8.1-10.1 QD1 ILE 83 - QD2 LEU 42 far 0 81 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 8157 from cnoeabs.peaks (4.19, 0.52, 22.80 ppm; 4.85 A): 1 out of 8 assignments used, quality = 0.97: HA PHE 43 + QD1 LEU 42 OK 97 97 100 100 3.3-4.4 8157=93, 2.8/6329=76...(24) HA PHE 38 - QD1 LEU 42 far 0 85 0 - 5.8-6.6 HA PHE 67 - QD1 LEU 42 far 0 99 0 - 6.0-7.7 HA GLU 120 - QD1 LEU 42 far 0 71 0 - 6.1-7.5 HB2 SER 44 - QD1 LEU 42 far 0 63 0 - 6.5-7.1 HB3 SER 44 - QD1 LEU 42 far 0 63 0 - 6.8-8.2 HA CYS 121 - QD1 LEU 42 far 0 100 0 - 9.0-10.3 HG1 THR 74 - QD1 LEU 42 far 0 87 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 8158 from cnoeabs.peaks (4.75, 0.52, 22.80 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: HA TYR 117 + QD1 LEU 42 OK 100 100 100 100 5.6-6.5 8158=100, 11099/11106=28...(10) HA LEU 116 + QD1 LEU 42 OK 71 71 100 100 2.2-3.1 3.9/8143=98...(14) Violated in 0 structures by 0.00 A. Peak 8159 from cnoeabs.peaks (6.26, 0.52, 22.80 ppm; 3.91 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 119 + QD1 LEU 42 OK 87 87 100 100 2.3-4.7 2.2/8160=72, 8159=68...(11) QE PHE 38 + QD1 LEU 42 OK 86 98 95 92 2.8-4.9 8129/11439=38...(15) Violated in 0 structures by 0.00 A. Peak 8160 from cnoeabs.peaks (6.32, 0.52, 22.80 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + QD1 LEU 42 OK 99 99 100 100 1.9-3.5 8160=87, 2.7/8148=56...(19) Violated in 0 structures by 0.00 A. Peak 8161 from cnoeabs.peaks (7.21, 0.52, 22.80 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 45 + QD1 LEU 42 OK 98 99 100 100 2.0-4.1 8161=80, 2.2/10738=53...(16) H GLU 37 - QD1 LEU 42 far 0 100 0 - 9.6-10.1 Violated in 1 structures by 0.00 A. Peak 8162 from cnoeabs.peaks (6.24, 0.31, 25.30 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.97: HZ PHE 38 + QD2 LEU 42 OK 89 90 100 98 2.5-4.1 9400/9392=69...(12) QE TYR 119 + QD2 LEU 42 OK 74 100 75 99 3.8-6.0 2.2/10735=55, ~8160=49...(14) Violated in 0 structures by 0.00 A. Peak 8163 from cnoeabs.peaks (7.00, 0.31, 25.30 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 43 + QD2 LEU 42 OK 99 100 100 99 2.3-4.6 11224=66, 10737/2.1=40...(13) HZ PHE 45 - QD2 LEU 42 far 0 99 0 - 7.3-9.5 HZ PHE 67 - QD2 LEU 42 far 0 100 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (6.26, 3.45, 57.70 ppm; 4.72 A): 2 out of 2 assignments used, quality = 0.91: QE TYR 119 + HA LEU 42 OK 84 87 100 97 2.0-4.4 2.2/8165=73, 8159/947=51...(7) QE PHE 38 + HA LEU 42 OK 42 98 55 78 4.3-6.3 4767/3.8=39, 8159/947=37...(6) Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (6.32, 3.45, 57.70 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HA LEU 42 OK 100 100 100 100 2.5-4.6 8160/947=76, 2.2/8164=75...(12) Violated in 0 structures by 0.00 A. Peak 8167 from cnoeabs.peaks (1.68, 4.16, 62.87 ppm; 6.18 A): 4 out of 4 assignments used, quality = 0.89: HD2 LYS 48 + HB3 SER 44 OK 58 85 70 97 4.4-7.9 3.0/9815=92...(4) HD2 LYS 48 + HB2 SER 44 OK 44 85 60 87 5.5-9.3 ~9815=73, 10461/3.0=34...(4) HD3 LYS 48 + HB3 SER 44 OK 42 96 45 98 5.5-8.1 3.0/9815=92, ~10461=66 HD3 LYS 48 + HB2 SER 44 OK 22 96 25 92 6.3-8.9 ~9815=73, ~10461=66, ~11509=14 Violated in 2 structures by 0.01 A. Peak 8168 from cnoeabs.peaks (2.33, 4.16, 62.87 ppm; 5.61 A): 3 out of 6 assignments used, quality = 0.98: HB3 GLN 47 + HB3 SER 44 OK 80 99 80 100 4.3-6.9 1109/3.0=80, ~1099=64...(14) HB3 GLN 47 + HB2 SER 44 OK 79 99 80 100 5.0-7.5 1109/3.0=80, ~1099=64...(15) HB2 GLN 47 + HB3 SER 44 OK 47 63 75 100 5.7-6.9 ~1109=62, 3.0/9813=55...(14) HB2 GLN 47 - HB2 SER 44 far 6 63 10 - 6.4-7.5 HE2 LYS 123 - HB2 SER 44 far 0 78 0 - 8.2-14.1 HE2 LYS 123 - HB3 SER 44 far 0 78 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 8170 from cnoeabs.peaks (7.30, 2.42, 18.74 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 115 + QE MET 46 OK 99 100 100 99 1.8-4.0 2.2/8171=55...(18) H PHE 67 - QE MET 46 far 0 97 0 - 9.4-11.0 Violated in 2 structures by 0.03 A. Peak 8171 from cnoeabs.peaks (7.16, 2.42, 18.74 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 115 + QE MET 46 OK 95 100 95 100 3.2-5.4 2.2/8170=79...(17) QD TYR 117 - QE MET 46 far 14 95 15 - 4.4-6.7 Violated in 15 structures by 0.37 A. Peak 8172 from cnoeabs.peaks (7.21, 3.22, 34.70 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 45 + HG3 MET 46 OK 90 93 100 97 3.6-5.2 4.8/9795=54...(13) Violated in 5 structures by 0.03 A. Peak 8174 from cnoeabs.peaks (4.09, 3.80, 59.57 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 52 + HA GLN 47 OK 100 100 100 100 1.9-2.6 2.3/10674=75, 10457=69...(17) HA VAL 53 - HA GLN 47 far 0 93 0 - 6.0-6.8 HD3 PRO 118 - HA GLN 47 far 0 60 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 8178 from cnoeabs.peaks (4.48, 2.42, 33.10 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: HA SER 44 + HG3 GLN 47 OK 98 99 100 98 2.0-4.6 9794=49, 1099/3.0=47...(15) HA SER 44 + HG2 GLN 47 OK 83 99 85 98 1.9-5.2 1099/3.0=47, 1109/3.0=44...(14) HA ASP 137 - HG3 GLN 133 far 0 90 0 - 5.3-6.0 HA ASP 137 - HG2 GLN 133 far 0 91 0 - 6.8-7.6 HA ASP 41 - HG3 GLN 47 far 0 89 0 - 6.9-9.8 HA ASP 41 - HG2 GLN 47 far 0 89 0 - 7.0-10.6 Violated in 1 structures by 0.00 A. Peak 8179 from cnoeabs.peaks (4.58, 2.42, 33.10 ppm; 3.91 A): 0 out of 6 assignments used, quality = 0.00: HA ASN 130 - HG2 GLN 133 far 0 92 0 - 5.2-6.0 HA ASN 130 - HG3 GLN 133 far 0 91 0 - 6.2-6.8 HA PRO 129 - HG2 GLN 133 far 0 73 0 - 7.8-9.1 HA PRO 129 - HG3 GLN 133 far 0 72 0 - 8.2-9.3 HA HIS 10 - HG3 GLN 47 far 0 65 0 - 8.3-40.9 HA HIS 10 - HG2 GLN 47 far 0 65 0 - 9.4-40.0 Violated in 20 structures by 1.25 A. Peak 8185 from cnoeabs.peaks (0.90, 2.42, 33.10 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.77: QG2 ILE 136 + HG3 GLN 133 OK 77 77 100 100 4.7-5.5 9610/3.5=69, 9617/4.0=65...(17) QG2 ILE 136 - HG2 GLN 133 far 0 78 0 - 6.0-6.7 QG1 VAL 53 - HG2 GLN 47 far 0 100 0 - 7.3-9.3 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 7.6-9.7 QG2 VAL 80 - HG3 GLN 133 far 0 95 0 - 7.6-7.8 QG2 VAL 80 - HG2 GLN 133 far 0 96 0 - 8.1-8.3 Violated in 20 structures by 0.40 A. Peak 8186 from cnoeabs.peaks (4.23, 1.45, 25.35 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.73: HA PHE 45 + HG2 LYS 48 OK 73 98 75 100 3.0-6.3 1020/2.9=87...(11) HA PHE 43 - HG2 LYS 48 far 0 60 0 - 7.7-11.0 Violated in 10 structures by 0.41 A. Peak 8193 from cnoeabs.peaks (3.90, 2.07, 44.17 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA MET 46 + HD2 ARG 49 OK 100 100 100 100 2.1-4.9 8194/1.8=91...(12) HD2 PRO 129 - HD2 ARG 49 far 0 68 0 - 9.9-14.2 Violated in 1 structures by 0.01 A. Peak 8194 from cnoeabs.peaks (3.91, 3.08, 44.17 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: HA MET 46 + HD3 ARG 49 OK 99 99 100 100 2.0-4.7 8193/1.8=86...(13) Violated in 0 structures by 0.00 A. Peak 8195 from cnoeabs.peaks (3.87, 1.39, 26.78 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.62: HA MET 46 + HG2 ARG 49 OK 62 63 100 98 1.8-3.0 8193/3.0=51, 11506=46...(14) HB2 SER 127 - HG LEU 132 far 0 48 0 - 7.4-9.0 HA MET 46 - HG LEU 116 far 0 38 0 - 8.4-11.0 HA MET 68 - HG LEU 116 far 0 34 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 8196 from cnoeabs.peaks (3.88, 1.34, 30.11 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.90: HA MET 46 + HB3 ARG 49 OK 90 90 100 100 2.2-4.7 8195/3.0=77, 8194/3.7=74...(14) Violated in 0 structures by 0.00 A. Peak 8198 from cnoeabs.peaks (3.93, 4.27, 55.41 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.88: HA MET 46 + HA ARG 49 OK 67 68 100 98 4.8-5.5 9824/3.0=63...(12) HA LYS 48 + HA ARG 49 OK 65 65 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 8200 from cnoeabs.peaks (8.03, 4.27, 55.41 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.93: H THR 51 + HA ARG 49 OK 93 93 100 100 4.3-5.3 6482/3.6=78, 8208/2.9=70...(8) Violated in 16 structures by 0.33 A. Peak 8201 from cnoeabs.peaks (8.01, 1.74, 30.11 ppm; 6.32 A): 2 out of 4 assignments used, quality = 1.00: H THR 51 + HB2 ARG 49 OK 99 99 100 100 2.8-5.1 8222/3.0=98, 8220=97...(13) H GLN 47 + HB2 ARG 49 OK 91 92 100 99 4.7-6.9 3.6/9824=86...(8) H ARG 140 - HB3 ARG 109 far 0 34 0 - 7.9-9.4 H ALA 104 - HB3 ARG 109 far 0 37 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 8202 from cnoeabs.peaks (8.02, 1.34, 30.11 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.99: H THR 51 + HB3 ARG 49 OK 99 99 100 100 3.1-5.9 8220/1.8=93, 8222/3.0=90...(11) Violated in 11 structures by 0.18 A. Peak 8203 from cnoeabs.peaks (8.02, 3.26, 50.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: H THR 51 + HD2 PRO 52 OK 99 99 100 100 2.7-3.8 8206=98, 8205/1.8=86...(13) Violated in 0 structures by 0.00 A. Peak 8204 from cnoeabs.peaks (8.01, 3.54, 50.40 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + HD3 PRO 52 OK 100 100 100 100 2.2-3.6 8205=100, 8206/1.8=89...(13) H GLN 47 - HD3 PRO 52 far 8 76 10 - 5.2-6.8 Violated in 0 structures by 0.00 A. Peak 8210 from cnoeabs.peaks (3.53, 4.36, 69.71 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 52 + HB THR 51 OK 97 97 100 100 4.6-5.0 4.8=100 HB2 PHE 45 - HB THR 51 far 0 97 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 8211 from cnoeabs.peaks (3.26, 4.36, 69.71 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + HB THR 51 OK 100 100 100 100 4.5-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (3.84, 0.96, 19.03 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.97: HA3 GLY 50 + QG2 THR 51 OK 89 89 100 100 4.4-5.0 3.6/6489=84, 2.9/8192=76...(8) HD2 PRO 118 + QG2 THR 51 OK 70 98 85 83 3.7-6.1 3.0/8227=41, 2.3/8228=24...(10) HA THR 110 - QG2 THR 51 far 0 71 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (3.53, 0.96, 19.03 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 52 + QG2 THR 51 OK 97 97 100 100 4.1-4.5 8233=95, 1.8/8215=71...(14) HB2 PHE 45 - QG2 THR 51 far 0 97 0 - 6.3-7.2 Violated in 20 structures by 0.11 A. Peak 8215 from cnoeabs.peaks (3.25, 0.96, 19.03 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 52 + QG2 THR 51 OK 100 100 100 100 4.1-4.5 8232=100, 1.8/8214=92...(15) HB2 TYR 112 - QG2 THR 51 far 0 100 0 - 9.7-11.5 Violated in 5 structures by 0.00 A. Peak 8216 from cnoeabs.peaks (3.07, 0.96, 19.03 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 49 + QG2 THR 51 OK 97 97 100 100 2.7-5.6 3.0/8226=93, 10661=92...(16) HA TYR 119 - QG2 THR 51 far 0 92 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (2.40, 4.36, 69.71 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.95: QE MET 46 + HB THR 51 OK 95 96 100 100 3.6-4.8 10487=93, 10700/2.1=81...(10) HG2 MET 46 - HB THR 51 far 0 89 0 - 5.3-8.1 HB3 PRO 118 - HB THR 51 far 0 95 0 - 6.6-10.7 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.1-10.1 HG3 GLN 47 - HB THR 51 far 0 83 0 - 8.4-9.4 Violated in 2 structures by 0.04 A. Peak 8225 from cnoeabs.peaks (1.37, 0.96, 19.03 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.96: HG2 ARG 49 + QG2 THR 51 OK 88 89 100 99 1.8-4.6 1.8/8226=60...(13) HB3 ARG 49 + QG2 THR 51 OK 69 71 100 97 2.4-4.5 3.0/8226=48...(11) Violated in 0 structures by 0.00 A. Peak 8226 from cnoeabs.peaks (1.63, 0.96, 19.03 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.95: HG3 ARG 49 + QG2 THR 51 OK 95 96 100 100 2.5-5.2 8221/6489=66...(13) HG3 LYS 48 - QG2 THR 51 far 0 71 0 - 5.5-8.0 HB2 LYS 114 - QG2 THR 51 far 0 73 0 - 5.5-8.2 Violated in 12 structures by 0.21 A. Peak 8227 from cnoeabs.peaks (1.92, 0.96, 19.03 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.74: HB2 PRO 118 + QG2 THR 51 OK 61 100 65 94 4.8-6.6 11511/8216=55...(10) HG2 PRO 52 + QG2 THR 51 OK 32 92 35 100 5.9-6.1 2.3/8214=95, 2.3/8215=88...(8) HB3 PRO 52 - QG2 THR 51 far 0 93 0 - 6.0-6.2 HB3 GLU 122 - QG2 THR 51 far 0 87 0 - 8.1-10.3 HB3 GLN 111 - QG2 THR 51 far 0 71 0 - 10.0-12.2 Violated in 10 structures by 0.16 A. Peak 8228 from cnoeabs.peaks (2.11, 0.96, 19.03 ppm; 5.31 A): 3 out of 3 assignments used, quality = 0.94: HG3 PRO 118 + QG2 THR 51 OK 66 71 100 94 3.1-5.1 2.3/8227=53...(9) HG2 PRO 118 + QG2 THR 51 OK 66 71 100 93 3.0-6.1 2.3/8227=53, 2.3/8213=37...(13) HB VAL 53 + QG2 THR 51 OK 45 93 70 68 5.2-7.3 10689/10700=49, ~8209=18...(4) Violated in 0 structures by 0.00 A. Peak 8229 from cnoeabs.peaks (2.40, 0.96, 19.03 ppm; 4.48 A): 3 out of 6 assignments used, quality = 1.00: QE MET 46 + QG2 THR 51 OK 96 96 100 100 1.8-2.7 10695/2.1=88, 10700=72...(17) HG2 MET 46 + QG2 THR 51 OK 88 89 100 99 2.5-4.9 3.3/10700=58...(17) HB3 PRO 118 + QG2 THR 51 OK 43 95 55 84 4.3-7.3 1.8/8227=42, 3.0/8213=25...(10) HG2 GLN 47 - QG2 THR 51 far 4 83 5 - 5.4-7.2 HG3 GLN 47 - QG2 THR 51 far 0 83 0 - 5.5-6.7 HG3 MET 11 - QG2 THR 51 far 0 57 0 - 8.1-29.4 Violated in 0 structures by 0.00 A. Peak 8230 from cnoeabs.peaks (3.23, 4.26, 44.44 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 52 + HA2 GLY 50 OK 81 81 100 100 4.0-5.6 1.8/9831=86, 8206/3.6=65...(14) HG3 MET 46 - HA2 GLY 50 far 0 83 0 - 8.5-10.0 Violated in 5 structures by 0.07 A. Peak 8231 from cnoeabs.peaks (3.81, 3.26, 50.40 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 47 + HD2 PRO 52 OK 95 96 100 99 2.9-4.4 10674/3.0=65, 10673=64...(16) HA3 GLY 50 + HD2 PRO 52 OK 85 96 90 99 2.8-5.2 3.6/8206=61, 2.9/8189=56...(10) HD2 PRO 118 - HD2 PRO 52 far 0 83 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (0.96, 3.26, 50.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HD2 PRO 52 OK 100 100 100 100 4.1-4.5 8215=91, 8214/1.8=89...(15) Violated in 19 structures by 0.12 A. Peak 8233 from cnoeabs.peaks (0.96, 3.54, 50.40 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.1-4.5 8214=95, 8215/1.8=73...(14) Violated in 15 structures by 0.07 A. Peak 8234 from cnoeabs.peaks (4.37, 3.26, 50.40 ppm; 6.73 A): 1 out of 1 assignment used, quality = 1.00: HB THR 51 + HD2 PRO 52 OK 100 100 100 100 4.5-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (4.34, 3.54, 50.40 ppm; 6.14 A): 1 out of 1 assignment used, quality = 0.83: HB THR 51 + HD3 PRO 52 OK 83 83 100 100 4.6-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8236 from cnoeabs.peaks (7.30, 1.05, 21.00 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + QG2 VAL 53 OK 100 100 100 100 1.9-2.6 2.2/9808=63...(24) H PHE 67 - QG2 VAL 53 far 0 97 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 8237 from cnoeabs.peaks (7.16, 0.91, 22.18 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 115 + QG1 VAL 53 OK 99 100 100 99 1.8-3.3 9835=85, 9808/2.1=53...(17) QE TYR 115 - QG1 VAL 63 far 0 64 0 - 7.2-8.7 QD TYR 117 - QG1 VAL 53 far 0 89 0 - 7.7-10.8 Violated in 1 structures by 0.00 A. Peak 8239 from cnoeabs.peaks (7.83, 0.91, 22.18 ppm; 4.02 A): 2 out of 9 assignments used, quality = 0.94: H ARG 55 + QG1 VAL 53 OK 86 95 100 91 1.8-3.8 10618=75, 4.5/10933=20...(11) H LEU 26 + QG1 VAL 63 OK 60 65 95 98 2.5-5.6 8367/2.1=68...(16) H TYR 27 - QG1 VAL 63 far 3 63 5 - 4.9-6.9 H TRP 17 - QG1 VAL 63 far 0 59 0 - 4.9-12.4 H SER 44 - QG1 VAL 53 far 0 97 0 - 6.2-8.7 H LEU 26 - QG1 VAL 53 far 0 100 0 - 7.7-10.0 H TYR 27 - QG1 VAL 53 far 0 99 0 - 9.0-11.6 H TYR 119 - QG1 VAL 53 far 0 63 0 - 9.4-11.5 H ARG 55 - QG1 VAL 63 far 0 57 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (3.19, 1.05, 21.00 ppm; 5.81 A): 1 out of 4 assignments used, quality = 0.65: HG3 MET 46 + QG2 VAL 53 OK 65 65 100 100 3.5-4.6 3.3/10699=100...(24) HD3 ARG 55 - QG2 VAL 53 poor 11 100 40 27 4.1-9.5 3.9/10452=17, 5.3/3860=8 HD2 ARG 55 - QG2 VAL 53 poor 9 99 35 27 3.5-9.2 3.9/10452=17, 5.3/3860=8 HB3 TYR 117 - QG2 VAL 53 far 9 57 15 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (2.69, 1.05, 21.00 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: HB3 TYR 115 + QG2 VAL 53 OK 99 99 100 100 2.0-4.7 2.5/8236=81, 4.5/9808=51...(19) HB3 MET 46 + QG2 VAL 53 OK 69 73 95 99 3.7-5.2 4.2/10699=65...(15) HB2 PHE 43 - QG2 VAL 53 poor 19 97 20 - 4.1-6.4 Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (2.74, 4.08, 62.40 ppm; 6.80 A): 7 out of 8 assignments used, quality = 1.00: HB3 PHE 43 + HA VAL 53 OK 100 100 100 100 4.5-7.6 ~10633=81, ~10631=81...(13) HB2 ASN 54 + HA VAL 53 OK 91 100 100 92 4.2-5.7 ~10933=82, 10932/3.2=41...(5) HB3 PHE 43 + HA PRO 52 OK 37 53 100 69 4.5-5.7 8244/3.6=56...(5) HE2 LYS 114 + HA VAL 53 OK 36 95 45 84 4.6-10.8 8140/9832=82, 9287/3.2=8 HB3 MET 46 + HA PRO 52 OK 29 31 100 93 4.0-6.8 ~10715=76, 4.2/10694=35...(7) HB3 MET 46 + HA VAL 53 OK 28 71 40 100 6.4-8.6 ~10707=70, 4.2/10485=68...(24) HB2 ASN 54 + HA PRO 52 OK 24 52 50 92 5.7-8.3 ~10436=76, 10447/2.3=48...(7) HE2 LYS 114 - HA PRO 52 far 0 46 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 8245 from cnoeabs.peaks (2.40, 1.05, 21.00 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.99: QE MET 46 + QG2 VAL 53 OK 96 96 100 100 1.8-2.2 10699=93, 10493/2.1=49...(22) HG2 MET 46 + QG2 VAL 53 OK 78 89 90 97 3.1-4.8 3.3/10699=53, 10707=32...(26) HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.0-8.1 HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.7-8.3 HG3 MET 11 - QG2 VAL 53 far 0 57 0 - 7.5-24.7 HB3 PRO 118 - QG2 VAL 53 far 0 95 0 - 8.0-10.5 HG3 GLN 25 - QG2 VAL 53 far 0 100 0 - 8.8-14.1 HG2 GLN 25 - QG2 VAL 53 far 0 87 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (7.84, 1.77, 32.59 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: H ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.5-3.9 4.0=100 H TRP 17 - HB3 ARG 55 far 0 100 0 - 7.3-16.4 H LEU 26 - HB3 ARG 55 far 0 96 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 8249 from cnoeabs.peaks (0.89, 1.77, 32.59 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.74: QG1 VAL 53 + HB3 ARG 55 OK 60 87 100 70 3.6-5.7 10618/4.0=44...(9) QG2 ILE 56 + HB3 ARG 55 OK 35 78 60 74 5.2-6.9 4.0/1414=68, 4.2/1500=7...(5) QG1 VAL 63 - HB3 ARG 55 far 0 85 0 - 7.3-10.3 Violated in 2 structures by 0.01 A. Peak 8250 from cnoeabs.peaks (3.34, 1.95, 36.97 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HB ILE 56 OK 100 100 100 100 3.5-5.0 4.8=97, ~10621=66...(40) HD3 PRO 57 + HB ILE 56 OK 100 100 100 100 4.1-5.0 4.8=97, ~10621=66...(40) Violated in 0 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (3.34, 0.86, 17.79 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QG2 ILE 56 OK 99 100 100 99 1.7-3.3 2.3/10621=59, 4.2=51...(32) HD3 PRO 57 + QG2 ILE 56 OK 99 100 100 99 1.8-3.3 2.3/10621=59, 4.2=51...(31) HD3 PRO 57 - QG2 ILE 101 far 0 48 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 8252 from cnoeabs.peaks (3.36, 1.20, 26.58 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: HD2 PRO 57 + HG13 ILE 56 OK 92 92 100 100 3.5-5.0 ~10621=88, ~11009=87...(38) HD2 PRO 57 + HG12 ILE 56 OK 92 92 100 100 1.9-5.6 ~10621=88, ~11009=87...(37) HD3 PRO 57 + HG13 ILE 56 OK 87 87 100 100 3.9-5.6 ~10621=88, ~11009=87...(38) HD3 PRO 57 + HG12 ILE 56 OK 87 87 100 100 3.0-6.0 ~10621=88, ~11009=87...(37) Violated in 0 structures by 0.00 A. Peak 8253 from cnoeabs.peaks (3.35, 0.60, 11.24 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.99: HD2 PRO 57 + QD1 ILE 56 OK 98 98 100 100 1.9-4.8 4.2/1481=65, 3.8/1479=56...(38) HD3 PRO 57 + QD1 ILE 56 OK 67 96 70 100 1.9-5.5 4.2/1481=65, 3.8/1479=56...(37) HB3 PHE 38 - QD1 ILE 56 far 0 63 0 - 9.7-11.5 Violated in 2 structures by 0.01 A. Peak 8254 from cnoeabs.peaks (2.16, 0.60, 11.24 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.86: HB2 GLN 25 + QD1 ILE 56 OK 80 100 95 84 3.7-6.9 4.6/10868=42...(12) HB3 PRO 57 + QD1 ILE 56 OK 34 85 40 100 5.1-7.5 ~10621=57, ~11009=55...(29) HG LEU 29 - QD1 ILE 56 far 5 99 5 - 5.2-8.5 Violated in 6 structures by 0.02 A. Peak 8255 from cnoeabs.peaks (1.19, 3.34, 49.96 ppm; 6.80 A): 6 out of 10 assignments used, quality = 1.00: QD1 LEU 26 + HD3 PRO 57 OK 98 99 100 99 4.1-6.8 10584/4.8=80, ~10566=49...(15) QD1 LEU 26 + HD2 PRO 57 OK 98 98 100 100 3.3-5.6 10584/4.8=80...(14) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 3.9-5.6 ~10621=88, ~11009=87...(38) HG13 ILE 56 + HD2 PRO 57 OK 92 92 100 100 3.5-5.0 ~10621=88, ~11009=87...(38) HG12 ILE 56 + HD3 PRO 57 OK 92 92 100 100 3.0-6.0 ~10621=88, ~11009=87...(37) HG12 ILE 56 + HD2 PRO 57 OK 91 91 100 100 1.9-5.6 ~10621=88, ~11009=87...(37) QD1 LEU 69 - HD2 PRO 57 far 8 82 10 - 7.7-9.0 QD1 LEU 69 - HD3 PRO 57 far 0 83 0 - 8.1-9.7 HB3 LEU 108 - HD2 PRO 57 far 0 100 0 - 9.5-12.9 HB3 LEU 108 - HD3 PRO 57 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 8256 from cnoeabs.peaks (0.85, 3.34, 49.96 ppm; 3.63 A): 2 out of 11 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 95 96 100 100 1.8-3.3 4.2=67, 10621/2.3=62...(33) QG2 ILE 56 + HD2 PRO 57 OK 94 95 100 100 1.7-3.3 4.2=67, 10621/2.3=62...(33) QD1 LEU 64 - HD2 PRO 57 far 0 99 0 - 5.3-6.6 QD1 LEU 64 - HD3 PRO 57 far 0 99 0 - 5.9-7.1 QD1 LEU 97 - HD2 PRO 57 far 0 64 0 - 6.9-12.1 QD1 LEU 97 - HD3 PRO 57 far 0 65 0 - 7.1-12.9 QD2 LEU 97 - HD3 PRO 57 far 0 99 0 - 7.3-12.4 QD2 LEU 97 - HD2 PRO 57 far 0 98 0 - 7.4-11.9 HB3 LEU 42 - HD2 PRO 57 far 0 91 0 - 9.8-11.5 HB3 LEU 42 - HD3 PRO 57 far 0 92 0 - 9.8-12.2 QG2 ILE 101 - HD3 PRO 57 far 0 60 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (0.60, 3.34, 49.96 ppm; 4.39 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 56 + HD2 PRO 57 OK 100 100 100 100 1.9-4.8 1481/4.2=67, 1479/3.8=58...(38) QD1 ILE 56 + HD3 PRO 57 OK 75 100 75 100 1.9-5.5 1481/4.2=67, 1479/3.8=58...(37) QD1 LEU 66 + HD3 PRO 57 OK 72 73 100 98 3.3-4.7 10423/2.3=63, ~8402=48...(15) QD1 LEU 66 + HD2 PRO 57 OK 71 72 100 99 2.9-4.7 10423/2.3=63...(15) QG2 ILE 58 - HD2 PRO 57 far 0 77 0 - 7.0-7.8 QG2 ILE 58 - HD3 PRO 57 far 0 78 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 8258 from cnoeabs.peaks (2.83, 0.60, 11.24 ppm; 6.38 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASN 54 - QD1 ILE 56 far 15 100 15 - 6.5-9.5 HE3 LYS 114 - QD1 ILE 56 far 0 99 0 - 7.4-12.9 HB2 ASP 40 - QD1 ILE 56 far 0 100 0 - 7.7-9.1 Violated in 18 structures by 0.57 A. Peak 8260 from cnoeabs.peaks (6.72, 0.60, 11.24 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.77: HZ PHE 43 + QD1 ILE 56 OK 77 100 100 77 2.6-4.1 10883/10595=50...(7) QE TYR 27 - QD1 ILE 56 far 0 73 0 - 5.5-9.8 QE TYR 70 - QD1 ILE 56 far 0 96 0 - 8.9-13.0 Violated in 3 structures by 0.02 A. Peak 8261 from cnoeabs.peaks (6.96, 0.60, 11.24 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.67: * QD PHE 23 + QD1 ILE 56 OK 67 78 95 90 2.2-5.2 10555/10595=44...(11) QD PHE 38 - QD1 ILE 56 far 0 100 0 - 7.8-9.3 Violated in 4 structures by 0.10 A. Peak 8262 from cnoeabs.peaks (1.19, 1.65, 31.87 ppm; 5.83 A): 2 out of 9 assignments used, quality = 0.74: HB2 LEU 72 + HB VAL 71 OK 54 54 100 100 5.4-5.6 ~9901=91, ~9895=89...(32) QD1 LEU 69 + HB VAL 71 OK 43 54 100 80 5.9-6.2 9876/4.6=55...(6) QD1 LEU 26 - HB2 PRO 57 poor 20 99 20 - 5.9-8.5 QD1 LEU 69 - HB2 PRO 57 poor 17 85 20 - 6.4-9.0 HG12 ILE 56 - HB2 PRO 57 far 9 90 10 - 5.7-8.4 HG13 ILE 56 - HB2 PRO 57 far 0 92 0 - 7.1-8.2 HG2 LYS 76 - HB VAL 71 far 0 51 0 - 7.5-9.0 HB3 LEU 108 - HB2 PRO 57 far 0 100 0 - 7.9-11.3 QD1 LEU 26 - HB VAL 71 far 0 70 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (0.88, 1.65, 31.87 ppm; 4.48 A): 2 out of 9 assignments used, quality = 0.95: QG2 ILE 56 + HB2 PRO 57 OK 90 90 100 100 4.2-4.7 10621/2.3=81...(29) QD1 LEU 64 + HB2 PRO 57 OK 47 78 60 100 4.3-6.7 2.1/10424=82...(40) QD1 LEU 97 - HB2 PRO 57 poor 20 100 20 - 4.3-10.2 QG1 VAL 53 - HB2 PRO 57 far 0 73 0 - 6.0-8.1 QD1 ILE 101 - HB2 PRO 57 far 0 100 0 - 6.5-11.5 QG2 ILE 101 - HB2 PRO 57 far 0 100 0 - 6.7-10.0 QG1 VAL 63 - HB2 PRO 57 far 0 71 0 - 6.8-8.0 QD1 LEU 64 - HB VAL 71 far 0 49 0 - 7.1-7.8 QD1 LEU 97 - HB VAL 71 far 0 72 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 8264 from cnoeabs.peaks (0.90, 2.18, 31.87 ppm; 6.34 A): 4 out of 11 assignments used, quality = 1.00: QG1 VAL 53 + HB3 PRO 57 OK 92 99 95 98 5.2-7.5 8237/10589=91...(6) QG1 VAL 53 + HB2 MET 46 OK 82 86 95 100 5.5-7.4 10493/4.2=89, ~10707=76...(20) HB2 LEU 64 + HB3 PRO 57 OK 77 81 95 100 3.2-7.5 ~10424=84, ~10593=84...(37) QG2 VAL 63 + HB3 PRO 57 OK 44 60 100 73 4.6-7.0 ~10936=20, 8351/10419=20...(9) HB3 LEU 42 - HB2 MET 46 poor 14 48 30 - 5.6-8.2 QG1 VAL 63 - HB3 PRO 57 far 10 98 10 - 6.8-8.6 QD1 ILE 101 - HB3 PRO 57 far 5 96 5 - 6.9-12.1 QG2 ILE 101 - HB3 PRO 57 far 5 92 5 - 7.0-10.8 QD1 LEU 97 - HB3 PRO 57 lone 5 89 40 13 5.7-11.6 1842/10500=11 QD2 LEU 29 - HB3 PRO 57 far 0 89 0 - 8.6-12.2 QG2 ILE 91 - HB3 PRO 57 far 0 60 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (0.60, 2.18, 31.87 ppm; 5.30 A): 3 out of 8 assignments used, quality = 0.93: QD2 LEU 64 + HB3 PRO 57 OK 68 68 100 100 2.0-5.3 ~10626=73, ~10628=72...(36) QD1 LEU 66 + HB3 PRO 57 OK 56 60 95 98 3.7-6.4 10423/2.3=75, ~8402=55...(13) QD1 ILE 56 + HB3 PRO 57 OK 49 99 50 100 5.1-7.5 ~10621=62, ~11009=61...(29) QG2 ILE 58 - HB3 PRO 57 far 7 65 10 - 5.8-7.1 QD1 LEU 66 - HB2 MET 46 far 0 48 0 - 7.1-9.4 QD1 ILE 56 - HB2 MET 46 far 0 86 0 - 8.9-11.4 QD2 LEU 79 - HB2 MET 46 far 0 79 0 - 9.1-11.3 QD2 LEU 64 - HB2 MET 46 far 0 55 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (1.05, 2.18, 31.87 ppm; 6.80 A): 5 out of 8 assignments used, quality = 0.99: QG2 VAL 53 + HB2 MET 46 OK 86 86 100 100 3.2-5.0 10492/4.2=100...(15) QG2 VAL 53 + HB3 PRO 57 OK 77 99 80 97 5.7-8.2 9808/10422=87, ~11612=35...(5) HG3 LYS 114 + HB3 PRO 57 OK 54 99 60 90 5.6-9.8 10265/10589=82...(7) QG2 THR 110 + HB3 PRO 57 OK 30 92 95 34 6.0-8.1 4.4/10587=24, 9355/10589=11 QD2 LEU 26 + HB3 PRO 57 OK 20 60 55 61 6.4-8.8 10566/3.0=24...(10) HG3 LYS 114 - HB2 MET 46 far 13 87 15 - 6.2-11.2 HB2 LEU 116 - HB2 MET 46 far 4 84 5 - 7.0-10.0 HB2 LEU 116 - HB3 PRO 57 far 0 97 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 8267 from cnoeabs.peaks (0.64, 1.78, 27.60 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 64 + HG2 PRO 57 OK 99 99 100 100 1.9-2.9 11012/1.8=71, 9879=65...(31) QD2 LEU 39 - HG2 PRO 57 far 0 60 0 - 6.4-8.6 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 8268 from cnoeabs.peaks (0.61, 1.52, 27.60 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.90: QD2 LEU 64 + HG3 PRO 57 OK 81 81 100 100 1.8-3.7 2.1/10626=81...(31) QD1 ILE 56 + HG3 PRO 57 OK 47 95 50 100 3.6-7.0 ~10621=47, ~11009=45...(26) QG1 VAL 71 - HD2 LYS 76 far 0 42 0 - 6.4-8.4 QD1 LEU 126 - HD2 LYS 76 far 0 44 0 - 7.1-9.7 QD2 LEU 79 - HG3 PRO 57 far 0 98 0 - 8.9-11.4 QD2 LEU 79 - HD2 LYS 76 far 0 74 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8270 from cnoeabs.peaks (0.89, 4.43, 58.05 ppm; 4.27 A): 2 out of 8 assignments used, quality = 0.95: QG1 VAL 63 + HA ILE 58 OK 83 83 100 100 4.1-4.7 9877=74, 8272/1562=73...(18) QG2 ILE 56 + HA ILE 58 OK 73 81 100 91 3.2-4.8 10135/1586=50...(13) QD1 LEU 97 - HA ILE 58 far 0 99 0 - 5.4-10.1 QD1 LEU 64 - HA ILE 58 far 0 65 0 - 6.1-7.0 QD1 ILE 101 - HA ILE 58 far 0 100 0 - 6.6-9.8 QG2 ILE 101 - HA ILE 58 far 0 100 0 - 6.8-10.0 QD2 LEU 29 - HA ILE 58 far 0 63 0 - 7.5-10.6 QG1 VAL 53 - HA ILE 58 far 0 85 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (0.88, 1.70, 39.04 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.56: QG2 ILE 56 + HB ILE 58 OK 56 90 65 96 4.3-6.6 10135/3.2=76...(8) QG1 VAL 63 - HB ILE 58 far 7 71 10 - 5.6-6.4 QD1 ILE 101 - HB ILE 58 far 0 100 0 - 6.7-10.9 QG2 ILE 101 - HB ILE 58 far 0 100 0 - 7.0-10.2 QD1 LEU 97 - HB ILE 58 far 0 100 0 - 7.3-11.2 QG1 VAL 53 - HB ILE 58 far 0 73 0 - 8.3-10.8 QD1 LEU 64 - HB ILE 58 far 0 78 0 - 8.3-9.2 Violated in 12 structures by 0.59 A. Peak 8272 from cnoeabs.peaks (0.89, 0.58, 16.80 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.47: QG1 VAL 63 + QG2 ILE 58 OK 47 93 50 100 3.7-4.6 8350/3.1=53, 3.2/8281=46...(36) QG2 ILE 56 - QG2 ILE 58 far 7 65 10 - 4.3-6.1 QD1 ILE 101 - QG2 ILE 58 far 0 99 0 - 5.3-8.1 QG2 ILE 101 - QG2 ILE 58 far 0 97 0 - 5.4-8.2 QD1 LEU 97 - QG2 ILE 58 far 0 96 0 - 5.8-8.5 HB2 LEU 64 - QG2 ILE 58 far 0 68 0 - 5.9-6.9 QD2 LEU 29 - QG2 ILE 58 far 0 78 0 - 7.0-10.5 QG1 VAL 53 - QG2 ILE 58 far 0 95 0 - 8.1-9.9 Violated in 20 structures by 0.84 A. Peak 8273 from cnoeabs.peaks (1.93, 0.58, 16.80 ppm; 3.87 A): 2 out of 8 assignments used, quality = 0.95: HB2 GLN 62 + QG2 ILE 58 OK 78 99 85 93 4.2-5.0 4.0/8294=51...(11) HB2 LYS 61 + QG2 ILE 58 OK 75 76 100 99 4.0-4.7 3.0/8279=71, 3.8/8295=55...(12) HG2 PRO 12 - QG2 ILE 58 far 5 99 5 - 4.7-15.3 HB2 MET 59 - QG2 ILE 58 far 5 92 5 - 4.4-5.6 HB3 PRO 98 - QG2 ILE 58 far 0 89 0 - 5.5-11.4 HG3 PRO 12 - QG2 ILE 58 far 0 97 0 - 5.5-15.9 HB ILE 56 - QG2 ILE 58 far 0 81 0 - 5.9-7.1 HB3 MET 11 - QG2 ILE 58 far 0 63 0 - 7.3-18.8 Violated in 14 structures by 0.11 A. Peak 8275 from cnoeabs.peaks (2.07, 0.58, 16.80 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 61 + QG2 ILE 58 OK 99 99 100 100 3.9-4.7 1.8/8273=83, 3.0/8279=79...(13) HB3 GLN 62 + QG2 ILE 58 OK 92 100 100 92 4.3-4.9 4.0/8294=59, 1.8/8273=43...(8) HG3 PRO 98 - QG2 ILE 58 far 0 98 0 - 5.4-9.5 HG2 PRO 98 - QG2 ILE 58 far 0 81 0 - 5.8-9.5 HB3 GLN 25 - QG2 ILE 58 far 0 60 0 - 7.0-8.4 HB2 LEU 26 - QG2 ILE 58 far 0 99 0 - 8.8-10.9 Violated in 2 structures by 0.00 A. Peak 8279 from cnoeabs.peaks (3.62, 0.58, 16.80 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 61 + QG2 ILE 58 OK 99 100 100 99 2.1-2.8 8330=77, 3.0/8295=48...(13) HD3 PRO 12 - QG2 ILE 58 far 0 71 0 - 7.1-17.5 Violated in 0 structures by 0.00 A. Peak 8280 from cnoeabs.peaks (3.76, 0.58, 16.80 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.94: HA3 GLY 15 + QG2 ILE 58 OK 77 97 90 87 2.0-12.7 8285/3.1=23, 8026=19...(15) HA2 GLY 15 + QG2 ILE 58 OK 73 97 85 88 1.9-11.2 8285/3.1=26, ~8285=19...(15) Violated in 2 structures by 0.32 A. Peak 8281 from cnoeabs.peaks (4.01, 0.58, 16.80 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.92: HA VAL 63 + QG2 ILE 58 OK 92 92 100 100 2.8-3.7 3.2/8272=59...(30) HB THR 107 - QG2 ILE 58 far 0 99 0 - 7.9-9.5 HB3 SER 100 - QG2 ILE 58 far 0 100 0 - 8.7-14.3 HB2 SER 103 - QG2 ILE 58 far 0 100 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 8282 from cnoeabs.peaks (4.03, 1.70, 39.04 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 63 + HB ILE 58 OK 99 99 100 100 4.2-4.8 8284/3.2=89, 8364/3.0=88...(29) HB THR 107 - HB ILE 58 far 0 90 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 8284 from cnoeabs.peaks (4.03, 0.56, 11.03 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 63 + QD1 ILE 58 OK 100 100 100 100 1.8-2.2 1803/8351=54...(18) HA GLN 25 - QD1 ILE 58 far 0 92 0 - 7.0-8.3 HB THR 107 - QD1 ILE 58 far 0 97 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8285 from cnoeabs.peaks (3.74, 0.56, 11.03 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.97: HA2 GLY 15 + QD1 ILE 58 OK 83 97 90 96 2.6-8.8 8280/3.1=30, 1.8/8026=27...(16) HA3 GLY 15 + QD1 ILE 58 OK 83 96 90 96 2.1-10.2 8280/3.1=36, 8026=29...(16) HA LEU 108 - QD1 ILE 58 far 0 87 0 - 9.6-10.9 Violated in 2 structures by 0.22 A. Peak 8286 from cnoeabs.peaks (3.61, 0.56, 11.03 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 61 + QD1 ILE 58 OK 95 95 100 100 4.4-6.2 8330/3.1=91...(15) HD2 PRO 12 - QD1 ILE 58 far 6 63 10 - 6.6-14.2 Violated in 0 structures by 0.00 A. Peak 8287 from cnoeabs.peaks (2.94, 0.56, 11.03 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: HB2 HIS 14 - QD1 ILE 58 poor 6 96 25 27 2.4-9.2 4.2/10579=17...(4) HE2 LYS 61 - QD1 ILE 58 far 0 100 0 - 6.6-9.8 HE3 LYS 61 - QD1 ILE 58 far 0 100 0 - 7.9-10.1 HB2 TYR 115 - QD1 ILE 58 far 0 93 0 - 9.9-12.3 Violated in 16 structures by 1.47 A. Peak 8289 from cnoeabs.peaks (2.80, 0.56, 11.03 ppm; 5.19 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 111 - QD1 ILE 58 far 0 76 0 - 7.3-9.4 HB3 ASN 54 - QD1 ILE 58 far 0 63 0 - 8.8-12.1 HE3 LYS 114 - QD1 ILE 58 far 0 89 0 - 8.9-14.1 Violated in 20 structures by 2.82 A. Peak 8290 from cnoeabs.peaks (2.10, 0.56, 11.03 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.65: HB3 GLN 62 + QD1 ILE 58 OK 47 57 95 87 4.5-5.8 4.0/10578=43...(7) HB3 GLN 25 + QD1 ILE 58 OK 33 100 35 95 5.1-6.6 9829/8351=87...(3) HB3 LYS 61 - QD1 ILE 58 far 0 71 0 - 5.6-7.9 HB2 LEU 26 - QD1 ILE 58 far 0 68 0 - 6.2-8.9 HB VAL 53 - QD1 ILE 58 far 0 100 0 - 9.2-11.8 Violated in 9 structures by 0.06 A. Peak 8292 from cnoeabs.peaks (0.91, 0.56, 11.03 ppm; 2.80 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 63 + QD1 ILE 58 OK 99 100 100 99 2.3-3.1 8350=77, 2.1/8351=52...(23) QG2 VAL 63 + QD1 ILE 58 OK 85 87 100 98 3.0-3.5 8351=61, 2.1/8350=52...(20) QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 5.9-8.7 HB2 LEU 64 - QD1 ILE 58 far 0 97 0 - 5.9-6.8 QD1 LEU 97 - QD1 ILE 58 far 0 63 0 - 6.1-9.8 QG1 VAL 53 - QD1 ILE 58 far 0 100 0 - 6.4-8.1 QD1 ILE 101 - QD1 ILE 58 far 0 76 0 - 7.0-9.6 QG2 ILE 101 - QD1 ILE 58 far 0 68 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 8293 from cnoeabs.peaks (4.54, 0.58, 16.80 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.88: HA MET 59 + QG2 ILE 58 OK 88 89 100 99 3.4-3.9 3.0/1568=68, 8302=44...(15) HA HIS 14 - QG2 ILE 58 poor 11 68 50 33 2.0-11.9 ~8287=22, 9854/8279=10...(4) HA PRO 98 - QG2 ILE 58 far 0 100 0 - 6.8-11.8 HA LEU 97 - QG2 ILE 58 far 0 98 0 - 6.9-8.6 Violated in 6 structures by 0.01 A. Peak 8294 from cnoeabs.peaks (7.72, 0.58, 16.80 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.96: H GLN 62 + QG2 ILE 58 OK 96 98 100 98 2.2-2.6 3.3/8295=49, 3.5/8279=47...(19) H SER 100 - QG2 ILE 58 far 0 99 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 8295 from cnoeabs.peaks (8.43, 0.58, 16.80 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: H LYS 61 + QG2 ILE 58 OK 100 100 100 100 2.2-3.1 8322=84, 3.0/8279=53...(23) H SER 103 - QG2 ILE 58 far 0 63 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 8299 from cnoeabs.peaks (0.86, 1.92, 35.50 ppm; 4.06 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 97 + HB2 MET 59 OK 86 90 95 100 1.8-5.7 ~10627=62, ~11016=61...(28) QD2 LEU 97 + HB2 MET 59 OK 78 87 90 100 1.9-6.0 10627/1.8=95...(21) QD1 LEU 64 + HB2 MET 59 OK 76 100 80 96 4.0-6.2 ~8374=36, ~10988=33...(21) QD1 ILE 101 + HB2 MET 59 OK 38 81 50 95 3.5-6.5 10177/4.8=34...(28) QG2 ILE 101 - HB2 MET 59 poor 17 87 20 - 3.3-7.6 QG2 ILE 56 - HB2 MET 59 far 0 100 0 - 5.4-8.2 Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (0.85, 1.78, 35.50 ppm; 4.34 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 97 + HB3 MET 59 OK 89 99 90 100 2.7-6.5 11016=99, 11586/4.8=53...(22) QD1 LEU 64 + HB3 MET 59 OK 86 99 90 97 3.6-5.3 ~8374=41, 3.2/10988=40...(18) QD1 LEU 97 + HB3 MET 59 OK 62 65 95 100 1.8-7.0 2.1/10627=95...(24) QG2 ILE 101 + HB3 MET 59 OK 28 60 50 93 3.9-7.8 10140/3.0=31, ~9181=20...(29) QG2 ILE 56 - HB3 MET 59 far 5 96 5 - 5.2-8.3 Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (0.91, 4.56, 54.90 ppm; 4.52 A): 4 out of 11 assignments used, quality = 0.95: QD1 ILE 101 + HA MET 59 OK 55 71 80 97 3.0-7.3 3.1/10140=70...(19) HB2 LEU 64 + HA MET 59 OK 55 99 60 92 4.7-6.3 10988/3.0=61...(15) QD2 LEU 29 + HA GLU 28 OK 52 52 100 100 3.8-5.1 8058=91, 6125/3.6=72...(7) QG2 ILE 101 + HA MET 59 OK 44 63 80 88 3.1-6.5 10140=49, 3.2/9865=20...(18) QG2 VAL 63 - HA MET 59 far 0 90 0 - 6.6-7.3 QG1 VAL 63 - HA MET 59 far 0 100 0 - 7.2-7.7 QG1 VAL 63 - HA GLU 28 far 0 52 0 - 7.8-9.3 QG2 VAL 63 - HA GLU 28 far 0 42 0 - 8.3-9.3 HB2 LEU 108 - HA MET 59 far 0 87 0 - 8.7-10.5 QD2 LEU 29 - HA MET 59 far 0 100 0 - 9.3-12.7 QG2 ILE 91 - HA MET 59 far 0 90 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (0.86, 2.35, 32.00 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.68: QD1 ILE 101 + HB2 PRO 98 OK 68 68 100 100 2.5-4.4 2.1/9141=43, 9140/2.3=37...(39) QD2 LEU 97 - HB2 PRO 98 far 14 95 15 - 3.9-6.0 QG2 ILE 101 - HB2 PRO 98 far 0 76 0 - 4.6-6.9 QD1 LEU 97 - HB2 PRO 98 far 0 81 0 - 5.5-6.9 QD1 LEU 64 - HB2 PRO 98 far 0 100 0 - 8.4-11.9 Violated in 15 structures by 0.31 A. Peak 8305 from cnoeabs.peaks (1.24, 2.35, 32.00 ppm; 4.37 A): 2 out of 7 assignments used, quality = 0.90: QG2 THR 99 + HB2 PRO 98 OK 87 87 100 100 4.5-5.2 9156/2.3=70, 9151=58...(15) HG12 ILE 101 + HB2 PRO 98 OK 24 97 25 100 3.5-6.1 2.1/8304=86, 1.8/9141=66...(38) HG2 LYS 61 - HB2 PRO 98 far 0 73 0 - 5.9-11.1 HB3 LEU 97 - HB2 PRO 98 far 0 90 0 - 6.4-7.1 HG3 LYS 61 - HB2 PRO 98 far 0 87 0 - 6.4-10.0 QG2 THR 107 - HB2 PRO 98 far 0 81 0 - 6.9-11.1 QG2 THR 102 - HB2 PRO 98 far 0 65 0 - 8.9-11.2 Violated in 16 structures by 0.17 A. Peak 8309 from cnoeabs.peaks (4.56, 3.96, 53.08 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: HA MET 59 + HA ALA 60 OK 99 100 100 99 4.4-4.4 4.9=77, 8293/8318=51...(10) HA LEU 97 - HA ALA 60 far 5 97 5 - 5.1-9.0 HA PRO 98 - HA ALA 60 far 5 92 5 - 2.5-9.0 Violated in 0 structures by 0.00 A. Peak 8310 from cnoeabs.peaks (3.64, 3.96, 53.08 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.87: HA LYS 61 + HA ALA 60 OK 87 87 100 100 4.7-4.8 4.8=100 HD3 PRO 12 - HA ALA 60 far 0 97 0 - 9.0-27.1 HA THR 92 - HA ALA 60 far 0 90 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8311 from cnoeabs.peaks (4.55, 1.34, 16.46 ppm; 3.97 A): 3 out of 3 assignments used, quality = 1.00: HA MET 59 + QB ALA 60 OK 98 100 100 98 4.0-4.1 8309/2.1=58...(15) HA LEU 97 + QB ALA 60 OK 94 100 95 99 2.7-5.7 3217/11586=78...(16) HA PRO 98 + QB ALA 60 OK 34 99 35 98 1.9-6.1 2.3/10529=55...(10) Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (3.63, 1.34, 16.46 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.96: HA LYS 61 + QB ALA 60 OK 96 96 100 100 5.0-5.1 10527=93, 3.0/6563=86...(12) HD3 PRO 12 - QB ALA 60 far 0 90 0 - 6.3-22.8 HA THR 92 - QB ALA 60 far 0 78 0 - 6.5-8.7 HA2 GLY 94 - QB ALA 60 far 0 99 0 - 9.8-13.1 Violated in 20 structures by 0.39 A. Peak 8313 from cnoeabs.peaks (3.43, 1.34, 16.46 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + QB ALA 60 OK 100 100 100 100 1.8-3.8 9145=95, 9125/11586=69...(16) Violated in 0 structures by 0.00 A. Peak 8315 from cnoeabs.peaks (7.72, 1.34, 16.46 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.97: H GLN 62 + QB ALA 60 OK 97 98 100 99 3.3-3.5 3.3/6563=73...(13) H SER 100 - QB ALA 60 poor 18 99 30 61 2.7-7.1 10145/10529=40...(5) H PHE 106 - QB ALA 60 far 0 73 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 8316 from cnoeabs.peaks (1.22, 3.96, 53.08 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.90: HG12 ILE 101 + HA ALA 60 OK 90 96 95 99 3.1-6.4 ~10177=76, 2.1/8317=58...(13) QG2 THR 107 - HA ALA 60 far 0 100 0 - 5.8-8.0 Violated in 2 structures by 0.12 A. Peak 8317 from cnoeabs.peaks (0.89, 3.96, 53.08 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + HA ALA 60 OK 100 100 100 100 2.1-5.0 10177/2.1=99...(13) QG2 ILE 101 + HA ALA 60 OK 74 100 75 99 3.0-7.1 3.2/8316=63...(16) QD1 LEU 97 - HA ALA 60 far 15 99 15 - 4.0-7.2 QD1 LEU 64 - HA ALA 60 far 0 65 0 - 8.4-9.7 QG1 VAL 63 - HA ALA 60 far 0 83 0 - 8.7-9.0 QG2 ILE 56 - HA ALA 60 far 0 81 0 - 9.4-10.6 Violated in 1 structures by 0.02 A. Peak 8318 from cnoeabs.peaks (0.58, 3.96, 53.08 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA ALA 60 OK 100 100 100 100 4.7-5.4 8295/1644=79...(11) QD1 ILE 58 - HA ALA 60 far 0 85 0 - 7.1-8.5 Violated in 20 structures by 0.41 A. Peak 8319 from cnoeabs.peaks (0.87, 1.34, 16.46 ppm; 2.95 A): 4 out of 6 assignments used, quality = 0.97: QD1 ILE 101 + QB ALA 60 OK 85 92 95 98 1.8-5.0 10177=65, 9175/9145=26...(26) QD2 LEU 97 + QB ALA 60 OK 66 73 95 94 1.8-4.5 11586=56, 2.1/11585=41...(15) QD1 LEU 97 + QB ALA 60 OK 32 97 35 94 1.9-4.9 2.1/11586=58, 11585=45...(16) QG2 ILE 101 + QB ALA 60 OK 25 96 30 88 2.7-6.5 3.1/10177=34...(19) QD1 LEU 64 - QB ALA 60 far 0 97 0 - 6.0-7.1 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.7-8.5 Violated in 1 structures by 0.02 A. Peak 8320 from cnoeabs.peaks (0.58, 1.34, 16.46 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + QB ALA 60 OK 100 100 100 100 4.6-5.0 8295/6563=84...(11) QD1 ILE 58 - QB ALA 60 far 0 71 0 - 6.0-7.0 QD1 LEU 66 - QB ALA 60 far 0 99 0 - 8.5-10.5 QD1 ILE 56 - QB ALA 60 far 0 93 0 - 9.5-10.6 Violated in 7 structures by 0.02 A. Peak 8323 from cnoeabs.peaks (1.95, 3.96, 53.08 ppm; 6.69 A): 3 out of 6 assignments used, quality = 1.00: HB2 LYS 61 + HA ALA 60 OK 99 99 100 100 3.9-5.6 3.8/1644=99, 3.0/8333=98...(15) HB3 PRO 98 + HA ALA 60 OK 95 100 95 100 1.7-7.9 ~10529=92, ~10394=89...(18) HB2 GLN 62 + HA ALA 60 OK 59 71 100 83 5.5-7.6 ~9852=42, ~9828=40...(5) HG2 PRO 12 - HA ALA 60 far 7 71 10 - 7.2-24.5 HG3 PRO 12 - HA ALA 60 far 3 63 5 - 7.5-25.3 HB3 MET 11 - HA ALA 60 far 0 97 0 - 7.7-28.3 Violated in 0 structures by 0.00 A. Peak 8324 from cnoeabs.peaks (2.05, 3.96, 53.08 ppm; 5.41 A): 3 out of 4 assignments used, quality = 1.00: HG2 PRO 98 + HA ALA 60 OK 100 100 100 100 3.8-5.6 ~9145=75, ~8313=73...(19) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 2.9-5.9 ~9145=75, ~8313=73...(19) HB3 LYS 61 + HA ALA 60 OK 73 73 100 100 4.3-5.6 3.8/1644=86, 3.0/8333=84...(16) HB3 GLN 62 - HA ALA 60 far 13 85 15 - 5.7-7.5 Violated in 0 structures by 0.00 A. Peak 8325 from cnoeabs.peaks (1.61, 1.34, 16.46 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.94: HB2 LEU 97 + QB ALA 60 OK 94 100 95 99 2.0-5.5 3.1/11586=74...(14) HD2 LYS 61 - QB ALA 60 far 14 95 15 - 3.3-6.7 HD3 LYS 61 - QB ALA 60 far 14 95 15 - 3.5-6.4 HB3 LEU 64 - QB ALA 60 far 0 97 0 - 6.1-7.6 HG LEU 108 - QB ALA 60 far 0 100 0 - 6.5-8.2 Violated in 13 structures by 0.28 A. Peak 8326 from cnoeabs.peaks (1.94, 1.34, 16.46 ppm; 3.82 A): 4 out of 8 assignments used, quality = 0.98: HB3 PRO 98 + QB ALA 60 OK 87 99 90 97 2.7-5.6 2.3/8327=57, 3.0/8313=55...(9) HB2 MET 59 + QB ALA 60 OK 54 68 85 93 3.4-4.8 4.8=49, 3.0/10411=31...(12) HB2 LYS 61 + QB ALA 60 OK 51 96 55 97 3.8-5.5 3.8/6563=52...(11) HB2 GLN 62 + QB ALA 60 OK 30 85 50 72 3.1-5.2 4.0/8315=33, 2.9/9852=24...(6) HG2 PRO 12 - QB ALA 60 far 0 85 0 - 4.8-20.6 HG3 PRO 12 - QB ALA 60 far 0 78 0 - 5.5-21.4 HB3 MET 11 - QB ALA 60 far 0 89 0 - 8.0-23.5 HB ILE 56 - QB ALA 60 far 0 97 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 8327 from cnoeabs.peaks (2.06, 1.34, 16.46 ppm; 3.53 A): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 98 + QB ALA 60 OK 97 100 100 97 1.9-4.3 2.3/9145=55...(17) HG2 PRO 98 + QB ALA 60 OK 90 92 100 98 1.8-3.9 2.3/9145=55...(18) HB3 LYS 61 + QB ALA 60 OK 40 95 45 94 4.0-5.5 3.8/6563=45...(12) HB3 GLN 62 + QB ALA 60 OK 29 99 45 65 3.4-5.2 4.0/8315=28, 2.9/9852=20...(6) Violated in 0 structures by 0.00 A. Peak 8328 from cnoeabs.peaks (2.36, 1.34, 16.46 ppm; 3.81 A): 3 out of 6 assignments used, quality = 0.98: HB2 PRO 98 + QB ALA 60 OK 89 95 95 99 1.9-5.5 2.3/8327=57, 3.0/8313=55...(13) HG2 MET 59 + QB ALA 60 OK 63 76 90 92 2.9-5.0 1.8/10413=36...(12) HG3 MET 59 + QB ALA 60 OK 59 65 100 90 2.4-4.4 1.8/10413=32...(12) HG3 MET 11 - QB ALA 60 far 0 92 0 - 7.5-22.5 HG2 GLN 25 - QB ALA 60 far 0 65 0 - 7.6-11.6 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 8330 from cnoeabs.peaks (0.58, 3.62, 57.62 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA LYS 61 OK 100 100 100 100 2.1-2.8 8279=100, 8295/3.0=57...(13) QD1 ILE 58 - HA LYS 61 far 0 85 0 - 4.4-6.2 Violated in 0 structures by 0.00 A. Peak 8331 from cnoeabs.peaks (0.59, 1.96, 30.27 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.90: QG2 ILE 58 + HB2 LYS 61 OK 90 90 100 100 4.0-4.7 8330/3.0=83, 8295/3.8=73...(15) Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (0.59, 2.07, 30.27 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.98: QG2 ILE 58 + HB3 LYS 61 OK 97 97 100 100 3.9-4.7 8273/1.8=92, 8279/3.0=88...(13) QD1 LEU 132 + HB2 GLU 131 OK 22 74 30 97 5.6-6.8 8755/8752=84...(6) QD1 ILE 58 - HB3 LYS 61 far 3 57 5 - 5.6-7.9 Violated in 0 structures by 0.00 A. Peak 8333 from cnoeabs.peaks (3.96, 3.62, 57.62 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 60 + HA LYS 61 OK 100 100 100 100 4.7-4.8 1644/3.0=80...(17) Violated in 20 structures by 0.30 A. Peak 8334 from cnoeabs.peaks (3.95, 1.26, 25.29 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.97: HA ALA 60 + HG3 LYS 61 OK 91 96 100 95 3.0-4.8 1644/4.9=45, 8333/3.8=45...(12) HA ALA 60 + HG2 LYS 61 OK 66 99 70 95 3.1-5.9 1644/4.9=45, 8333/3.8=45...(13) Violated in 5 structures by 0.03 A. Peak 8335 from cnoeabs.peaks (0.60, 2.94, 41.80 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 58 - HE2 LYS 61 far 8 81 10 - 4.8-7.3 QG2 ILE 58 - HE3 LYS 61 far 0 81 0 - 5.6-7.6 QD1 LEU 132 - HE2 LYS 85 far 0 73 0 - 9.5-11.9 QD1 LEU 132 - HE3 LYS 85 far 0 87 0 - 9.8-12.3 Violated in 20 structures by 1.15 A. Peak 8336 from cnoeabs.peaks (0.71, 2.94, 41.80 ppm; 4.45 A): 4 out of 7 assignments used, quality = 1.00: QD2 LEU 87 + HE3 LYS 85 OK 92 92 100 100 1.9-5.3 ~10040=42, 8860/5.8=37...(42) QD1 LEU 87 + HE3 LYS 85 OK 92 92 100 100 1.8-5.2 10040/3.5=73...(39) QD1 LEU 87 + HE2 LYS 85 OK 78 78 100 100 1.9-5.1 10040/3.5=73...(40) QD2 LEU 87 + HE2 LYS 85 OK 71 79 90 100 1.9-5.8 ~10040=42, 8860/5.8=37...(42) QD2 LEU 108 - HE2 LYS 93 far 0 65 0 - 8.7-12.2 QD2 LEU 87 - HE2 LYS 93 far 0 75 0 - 9.6-12.5 QD2 LEU 108 - HE3 LYS 93 far 0 89 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 8342 from cnoeabs.peaks (0.90, 1.93, 32.69 ppm; 4.25 A): 1 out of 7 assignments used, quality = 0.94: QG1 VAL 63 + HB2 GLN 62 OK 94 99 100 96 3.4-4.8 8343/1.8=63, 8340/4.6=34...(13) QG2 VAL 63 - HB2 GLN 62 far 3 63 5 - 5.1-6.7 QD1 LEU 97 - HB2 GLN 62 far 0 87 0 - 5.8-9.0 QD1 ILE 101 - HB2 GLN 62 far 0 95 0 - 6.0-9.5 QD2 LEU 29 - HB2 GLN 62 far 0 90 0 - 6.2-9.8 QG2 ILE 101 - HB2 GLN 62 far 0 90 0 - 6.9-11.9 HB2 LEU 64 - HB2 GLN 62 far 0 83 0 - 7.0-8.7 Violated in 10 structures by 0.23 A. Peak 8343 from cnoeabs.peaks (0.91, 2.07, 32.69 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.94: QG1 VAL 63 + HB3 GLN 62 OK 94 99 100 96 3.3-4.9 8342/1.8=60, 8344/2.9=50...(12) QD2 LEU 29 - HB3 GLN 62 far 5 100 5 - 4.8-11.2 QG2 VAL 63 - HB3 GLN 62 far 5 96 5 - 5.1-6.7 QD1 ILE 101 - HB3 GLN 62 far 0 60 0 - 6.7-10.0 HB2 LEU 64 - HB3 GLN 62 far 0 100 0 - 7.0-8.7 Violated in 10 structures by 0.31 A. Peak 8344 from cnoeabs.peaks (0.92, 2.29, 33.54 ppm; 3.95 A): 2 out of 9 assignments used, quality = 0.72: QG1 VAL 63 + HG3 GLN 62 OK 64 96 75 90 4.3-5.7 8343/2.9=56, 8340/3.5=49...(9) QG1 VAL 63 + HG2 GLN 62 OK 21 95 25 90 4.6-5.6 8343/2.9=56, 8340/3.5=49...(9) QG2 VAL 63 - HG3 GLN 62 far 0 99 0 - 4.9-7.7 QD2 LEU 29 - HG3 GLN 62 far 0 100 0 - 5.3-9.8 HB2 LEU 64 - HG3 GLN 62 far 0 100 0 - 5.5-9.4 QG2 VAL 63 - HG2 GLN 62 far 0 98 0 - 6.3-6.9 HB2 LEU 64 - HG2 GLN 62 far 0 100 0 - 6.5-9.7 QD2 LEU 29 - HG2 GLN 62 far 0 99 0 - 6.6-11.2 QG2 ILE 91 - HG3 GLN 62 far 0 99 0 - 10.0-13.7 Violated in 20 structures by 0.30 A. Peak 8345 from cnoeabs.peaks (0.61, 2.29, 33.54 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 64 - HG3 GLN 62 poor 17 92 75 24 6.9-10.3 11022/11397=8...(5) QD2 LEU 64 - HG2 GLN 62 far 5 91 5 - 7.7-10.4 QD1 ILE 56 - HG3 GLN 62 far 0 85 0 - 8.4-11.1 QD1 ILE 56 - HG2 GLN 62 far 0 84 0 - 9.6-10.9 Violated in 5 structures by 0.33 A. Peak 8346 from cnoeabs.peaks (0.59, 2.07, 32.69 ppm; 6.44 A): 1 out of 3 assignments used, quality = 0.96: QG2 ILE 58 + HB3 GLN 62 OK 96 97 100 100 4.3-4.9 8294/4.0=93, 8347/1.8=57...(8) QD1 ILE 56 - HB3 GLN 62 far 0 99 0 - 8.0-11.2 QD1 LEU 66 - HB3 GLN 62 far 0 95 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 8347 from cnoeabs.peaks (0.58, 1.93, 32.69 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + HB2 GLN 62 OK 99 100 100 100 4.2-5.0 8294/4.0=85...(10) QD1 ILE 58 + HB2 GLN 62 OK 70 71 100 99 4.3-6.3 8350/8342=75...(10) QD1 ILE 56 - HB2 GLN 62 far 0 93 0 - 8.3-10.2 QD1 LEU 66 - HB2 GLN 62 far 0 99 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 8348 from cnoeabs.peaks (0.56, 4.03, 62.73 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 58 + HA VAL 63 OK 100 100 100 100 1.8-2.2 8284=100, 8350/1798=60...(18) QG2 ILE 58 + HA VAL 63 OK 90 90 100 100 2.8-3.7 8281=66, 3.1/8284=55...(30) QD1 LEU 66 - HA VAL 63 far 0 93 0 - 5.5-8.2 QG2 ILE 58 - HB3 SER 100 far 0 65 0 - 8.7-14.3 QG2 ILE 58 - HB2 SER 103 far 0 54 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (0.56, 1.99, 31.91 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 58 + HB VAL 63 OK 100 100 100 100 1.8-2.2 8350/2.1=88, 8351/2.1=88...(19) QG2 ILE 58 + HB VAL 63 OK 90 90 100 100 3.9-4.8 8272/2.1=69, 3.2/8363=59...(31) QD1 LEU 66 - HB VAL 63 far 0 93 0 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (0.57, 0.91, 21.64 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.92: QD1 ILE 58 + QG1 VAL 63 OK 92 93 100 98 2.3-3.1 8351/2.1=54, 8292=48...(22) QD1 ILE 56 - QG1 VAL 63 poor 14 71 20 - 3.6-5.8 QD1 ILE 56 - QG1 VAL 53 poor 14 39 55 65 2.3-5.0 2.1/9871=52, 4.2/9876=10...(7) QG2 ILE 58 - QG1 VAL 63 far 5 99 5 - 3.7-4.6 QD1 LEU 66 - QG1 VAL 53 far 0 64 0 - 4.3-5.4 QD1 LEU 66 - QG1 VAL 63 far 0 100 0 - 6.0-7.9 QD1 ILE 58 - QG1 VAL 53 far 0 56 0 - 6.4-8.1 QG2 ILE 58 - QG1 VAL 53 far 0 63 0 - 8.1-9.9 Violated in 4 structures by 0.02 A. Peak 8351 from cnoeabs.peaks (0.56, 0.93, 20.65 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 58 + QG2 VAL 63 OK 99 100 100 99 3.0-3.5 8350/2.1=63...(26) QD1 LEU 66 - QG2 VAL 63 far 5 93 5 - 3.7-5.9 QG2 ILE 58 - QG2 VAL 63 far 0 90 0 - 4.5-5.2 Violated in 19 structures by 0.21 A. Peak 8352 from cnoeabs.peaks (1.66, 0.93, 20.65 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.64: HG LEU 26 + QG2 VAL 63 OK 64 65 100 98 2.2-4.1 9870/2.1=61...(16) HB3 LEU 26 - QG2 VAL 63 far 7 68 10 - 1.8-5.5 HB2 PRO 57 - QG2 VAL 63 far 0 96 0 - 4.6-6.3 HB2 LEU 95 - QG2 VAL 63 far 0 100 0 - 6.2-9.9 HG LEU 97 - QG2 VAL 63 far 0 78 0 - 6.3-11.4 HB2 MET 68 - QG2 VAL 63 far 0 100 0 - 8.4-9.0 HB2 LYS 114 - QG2 VAL 63 far 0 97 0 - 9.0-11.4 Violated in 2 structures by 0.05 A. Peak 8353 from cnoeabs.peaks (1.15, 0.93, 20.65 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.86: QD1 LEU 26 + QG2 VAL 63 OK 64 65 100 98 1.8-4.0 2.1/8352=56, 10906=42...(17) HG LEU 64 + QG2 VAL 63 OK 60 93 75 86 3.7-4.3 3.0/8352=42, 1834=25...(10) QG2 THR 18 - QG2 VAL 63 far 0 95 0 - 6.1-13.3 QD1 LEU 69 - QG2 VAL 63 far 0 93 0 - 6.6-7.2 QG2 THR 92 - QG2 VAL 63 far 0 100 0 - 8.2-9.7 Violated in 16 structures by 0.11 A. Peak 8354 from cnoeabs.peaks (1.27, 4.03, 62.73 ppm; 3.68 A): 4 out of 15 assignments used, quality = 0.99: HG12 ILE 58 + HA VAL 63 OK 90 90 100 100 3.2-4.5 2.1/8284=77, 3.2/8281=50...(20) QG2 THR 99 + HB3 SER 100 OK 73 73 100 100 3.0-4.1 10118=96, 10119/1.8=63...(5) HG13 ILE 58 + HA VAL 63 OK 48 81 60 100 2.4-4.9 2.1/8284=77, 3.2/8281=50...(19) QG2 THR 102 + HB2 SER 103 OK 30 66 65 71 3.6-6.2 10187/3.0=44, ~10152=23...(5) QB ALA 104 - HB3 SER 100 far 0 71 0 - 5.2-8.7 QB ALA 104 - HB2 SER 103 far 0 59 0 - 5.4-5.8 HG3 LYS 61 - HB3 SER 100 far 0 73 0 - 6.2-13.4 QG2 THR 102 - HB3 SER 100 far 0 79 0 - 7.1-9.0 HG2 LYS 61 - HB3 SER 100 far 0 78 0 - 7.3-14.8 HB3 LEU 97 - HA VAL 63 far 0 96 0 - 7.6-11.9 HB3 LEU 97 - HB3 SER 100 far 0 71 0 - 7.7-11.4 HG3 LYS 61 - HA VAL 63 far 0 97 0 - 8.9-10.3 HG2 LYS 61 - HA VAL 63 far 0 100 0 - 9.0-10.3 QB ALA 104 - HA VAL 63 far 0 96 0 - 9.4-11.7 QG2 THR 99 - HB2 SER 103 far 0 61 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 8356 from cnoeabs.peaks (1.16, 1.99, 31.91 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 26 - HB VAL 63 far 12 81 15 - 4.1-6.4 HG LEU 64 - HB VAL 63 far 0 83 0 - 6.4-7.2 QG2 THR 18 - HB VAL 63 far 0 85 0 - 6.4-13.9 QD1 LEU 69 - HB VAL 63 far 0 99 0 - 9.5-10.2 Violated in 17 structures by 0.78 A. Peak 8358 from cnoeabs.peaks (3.75, 0.93, 20.65 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.55: HA3 GLY 15 + QG2 VAL 63 OK 42 100 70 60 5.5-10.6 8285/8351=49, 10959/9835=20 HA2 GLY 15 + QG2 VAL 63 OK 23 100 40 57 5.8-9.4 8285/8351=49, 10959/9835=14 HA LEU 108 - QG2 VAL 63 far 0 60 0 - 8.4-9.3 Violated in 8 structures by 0.33 A. Peak 8359 from cnoeabs.peaks (3.33, 0.93, 20.65 ppm; 6.03 A): 2 out of 2 assignments used, quality = 0.97: HD3 PRO 57 + QG2 VAL 63 OK 84 97 100 87 3.3-6.0 3.8/10867=36...(12) HD2 PRO 57 + QG2 VAL 63 OK 83 95 100 87 3.1-4.9 3.8/10867=36...(12) Violated in 0 structures by 0.00 A. Peak 8360 from cnoeabs.peaks (2.39, 0.93, 20.65 ppm; 3.27 A): 2 out of 5 assignments used, quality = 0.97: HG3 GLN 25 + QG2 VAL 63 OK 90 96 95 99 2.3-4.3 2.9/9829=56, 2.9/9830=51...(29) HG2 GLN 25 + QG2 VAL 63 OK 74 100 75 99 1.9-4.8 2.9/9829=56, 2.9/9830=51...(29) HG2 MET 59 - QG2 VAL 63 far 0 99 0 - 4.7-8.4 HG3 MET 59 - QG2 VAL 63 far 0 100 0 - 5.6-8.6 QE MET 46 - QG2 VAL 63 far 0 63 0 - 8.5-10.7 Violated in 5 structures by 0.06 A. Peak 8361 from cnoeabs.peaks (2.40, 0.91, 21.64 ppm; 3.87 A): 3 out of 14 assignments used, quality = 1.00: HG3 GLN 25 + QG1 VAL 63 OK 100 100 100 100 1.9-4.6 2.9/9873=64, 8360/2.1=46...(26) HG2 GLN 25 + QG1 VAL 63 OK 94 95 100 100 1.8-3.8 2.9/9873=64, 2.9/9872=42...(25) QE MET 46 + QG1 VAL 53 OK 52 52 100 100 3.7-4.3 10699/2.1=75, 10493=62...(22) HG2 MET 46 - QG1 VAL 53 far 0 58 0 - 5.3-6.8 HG2 MET 59 - QG1 VAL 63 far 0 89 0 - 5.5-8.7 HG3 MET 59 - QG1 VAL 63 far 0 95 0 - 5.9-8.9 HG2 GLN 47 - QG1 VAL 53 far 0 39 0 - 7.3-9.3 HG3 GLN 25 - QG1 VAL 53 far 0 65 0 - 7.4-12.0 HG3 GLN 47 - QG1 VAL 53 far 0 39 0 - 7.6-9.7 HG3 MET 11 - QG1 VAL 53 far 0 39 0 - 7.8-22.7 HG2 GLN 25 - QG1 VAL 53 far 0 57 0 - 7.8-12.1 HG2 MET 68 - QG1 VAL 63 far 0 57 0 - 8.3-10.0 HG3 MET 11 - QG1 VAL 63 far 0 71 0 - 8.3-15.9 HG2 MET 59 - QG1 VAL 53 far 0 52 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 8362 from cnoeabs.peaks (4.42, 0.93, 20.65 ppm; 4.57 A): 2 out of 3 assignments used, quality = 0.97: HA ILE 58 + QG2 VAL 63 OK 96 96 100 100 3.7-4.2 8363/2.1=90, 9877/2.1=87...(20) HA PRO 57 + QG2 VAL 63 OK 36 97 50 74 5.2-6.3 10594/8351=36...(7) HA ASP 40 - QG2 VAL 63 far 0 100 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 8363 from cnoeabs.peaks (4.42, 1.99, 31.91 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.88: HA ILE 58 + HB VAL 63 OK 88 89 100 99 3.4-4.1 9877/2.1=60...(16) HA PRO 57 - HB VAL 63 far 0 99 0 - 5.7-6.9 Violated in 10 structures by 0.07 A. Peak 8364 from cnoeabs.peaks (4.46, 4.03, 62.73 ppm; 3.04 A): 2 out of 3 assignments used, quality = 0.85: HA SER 103 + HB2 SER 103 OK 62 62 100 100 2.3-3.0 3.0=100 HA ILE 58 + HA VAL 63 OK 62 65 100 94 1.6-1.9 10955=34, 3.2/8281=34...(15) HA SER 103 - HB3 SER 100 far 0 74 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 8366 from cnoeabs.peaks (4.67, 0.93, 20.65 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 62 - QG2 VAL 63 far 0 98 0 - 5.3-5.5 HA ARG 55 - QG2 VAL 63 far 0 81 0 - 6.0-7.6 HA GLN 111 - QG2 VAL 63 far 0 65 0 - 7.9-10.0 Violated in 20 structures by 1.16 A. Peak 8367 from cnoeabs.peaks (7.82, 0.93, 20.65 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.96: H LEU 26 + QG2 VAL 63 OK 96 97 100 99 2.9-4.5 9832/2.1=59, 4.6/9829=45...(14) H TYR 27 - QG2 VAL 63 far 0 100 0 - 5.3-6.4 H TRP 17 - QG2 VAL 63 far 0 78 0 - 7.5-12.7 H ARG 55 - QG2 VAL 63 far 0 73 0 - 7.8-9.0 Violated in 2 structures by 0.06 A. Peak 8368 from cnoeabs.peaks (2.07, 1.62, 42.22 ppm; 4.53 A): 1 out of 10 assignments used, quality = 0.51: HB2 LEU 26 + HB3 LEU 26 OK 51 51 100 100 1.8-1.8 1.8=100 HB3 GLN 25 - HB3 LEU 26 far 0 25 0 - 5.6-7.2 HB3 LYS 36 - HB3 LEU 26 far 0 32 0 - 5.9-10.0 HG3 PRO 98 - HB3 LEU 64 far 0 98 0 - 6.1-13.3 HG2 PRO 98 - HB3 LEU 64 far 0 81 0 - 6.2-12.8 HA ARG 35 - HB3 LEU 26 far 0 49 0 - 6.4-9.9 HB3 GLN 62 - HB3 LEU 26 far 0 52 0 - 7.2-14.1 HB3 GLN 62 - HB3 LEU 64 far 0 100 0 - 7.3-9.0 HB2 LEU 26 - HB3 LEU 64 far 0 99 0 - 7.9-10.3 HB3 GLN 25 - HB3 LEU 64 far 0 60 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 8373 from cnoeabs.peaks (2.14, 0.63, 25.34 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 111 + QD2 LEU 64 OK 90 90 100 100 2.7-4.8 1.8/8372=74...(20) HB2 GLN 25 - QD2 LEU 64 far 0 81 0 - 7.7-10.4 HB VAL 73 - QD2 LEU 64 far 0 68 0 - 8.1-8.6 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 8.5-9.6 Violated in 3 structures by 0.06 A. Peak 8374 from cnoeabs.peaks (2.35, 0.63, 25.34 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.63: HG2 MET 59 + QD2 LEU 64 OK 63 63 100 100 3.6-6.7 3.4/11013=100, ~10988=71...(29) HB2 PRO 98 - QD2 LEU 64 far 0 99 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (3.69, 0.86, 22.38 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.44: HA ILE 91 + QD2 LEU 97 OK 27 74 60 61 7.2-9.0 4.9/9017=56, ~10580=9 HA THR 107 + QD1 LEU 64 OK 23 78 30 100 7.0-8.3 ~10916=91, ~11375=86...(15) HA ILE 91 - QD1 LEU 64 lone 12 96 100 12 6.4-7.5 9928/1852=10 HA THR 107 - QD2 LEU 97 far 0 57 0 - 7.9-9.8 Violated in 13 structures by 0.14 A. Peak 8378 from cnoeabs.peaks (2.37, 0.86, 22.38 ppm; 3.97 A): 3 out of 13 assignments used, quality = 0.96: HG2 MET 59 + QD2 LEU 97 OK 72 76 95 100 1.8-5.1 3.0/10627=74...(28) HG3 MET 59 + QD2 LEU 97 OK 66 70 95 100 1.9-5.4 3.0/10627=74, ~9129=33...(28) HG2 MET 59 + QD1 LEU 64 OK 62 97 65 98 3.6-6.5 8374/2.1=66, ~11013=33...(26) HG3 MET 59 - QD1 LEU 64 far 14 92 15 - 4.1-7.2 HB2 PRO 98 - QD2 LEU 97 far 8 51 15 - 3.9-6.0 HB ILE 91 - QD1 LEU 64 far 0 92 0 - 5.1-6.5 HG3 GLN 25 - QD2 LEU 97 far 0 43 0 - 5.3-12.0 HG2 GLN 25 - QD2 LEU 97 far 0 70 0 - 6.0-11.9 HB ILE 91 - QD2 LEU 97 far 0 70 0 - 6.0-7.9 HG3 GLN 25 - QD1 LEU 64 far 0 60 0 - 6.1-8.6 HG2 GLN 25 - QD1 LEU 64 far 0 92 0 - 6.3-8.7 HB2 PRO 98 - QD1 LEU 64 far 0 71 0 - 8.4-11.9 HG3 MET 11 - QD2 LEU 97 far 0 82 0 - 9.4-20.4 Violated in 0 structures by 0.00 A. Peak 8381 from cnoeabs.peaks (0.96, 2.47, 38.94 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HB2 ASP 65 OK 100 100 100 100 1.8-3.4 8065=100, 2.1/8066=76...(19) HG3 ARG 35 - HB2 ASP 65 far 0 100 0 - 5.9-10.5 QD1 LEU 116 - HB2 ASP 65 far 0 60 0 - 6.1-7.6 HB2 LEU 39 - HB2 ASP 65 far 0 83 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 8382 from cnoeabs.peaks (0.78, 2.47, 38.94 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 95 + HB2 ASP 65 OK 99 100 100 99 1.8-4.3 8730/1.8=89...(16) QD2 LEU 72 - HB2 ASP 65 far 0 83 0 - 5.5-8.4 QD1 LEU 72 - HB2 ASP 65 far 0 73 0 - 6.6-9.7 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 8383 from cnoeabs.peaks (0.94, 3.04, 38.94 ppm; 4.32 A): 2 out of 11 assignments used, quality = 0.92: QD1 LEU 29 + HB3 ASP 65 OK 85 85 100 100 1.9-3.9 8381/1.8=84, 8062/3.0=59...(21) QD2 LEU 29 + HB3 ASP 65 OK 50 63 80 100 1.9-5.8 ~8065=64, ~8065=63...(19) HB2 LEU 64 - HB3 ASP 65 far 4 73 5 - 5.2-6.5 QD2 LEU 29 - HB2 TYR 27 far 3 34 10 - 5.2-6.5 QG2 VAL 63 - HB3 ASP 65 far 0 90 0 - 5.5-6.2 HG3 ARG 35 - HB2 TYR 27 far 0 50 0 - 5.7-9.5 QG2 ILE 91 - HB3 ASP 65 far 0 90 0 - 5.7-7.7 QD1 LEU 29 - HB2 TYR 27 far 0 49 0 - 6.0-7.1 HG3 ARG 35 - HB3 ASP 65 far 0 87 0 - 6.8-11.0 QG2 VAL 63 - HB2 TYR 27 far 0 53 0 - 6.9-8.7 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 8384 from cnoeabs.peaks (0.78, 3.04, 38.94 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.8-3.2 8730=87, 8382/1.8=85...(20) QD2 LEU 72 - HB3 ASP 65 poor 13 90 25 56 5.2-7.7 8424/8450=31...(8) QD1 LEU 72 - HB3 ASP 65 far 0 83 0 - 5.6-9.0 QG2 VAL 73 - HB3 ASP 65 far 0 78 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 8385 from cnoeabs.peaks (1.73, 4.35, 52.40 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.88: HG LEU 66 + HA ASP 65 OK 84 100 85 99 4.1-6.7 6640/6634=67...(12) HB3 LEU 95 + HA ASP 65 OK 26 68 40 97 4.6-8.2 ~8730=29, ~9853=29...(17) Violated in 14 structures by 0.08 A. Peak 8386 from cnoeabs.peaks (1.16, 4.35, 52.40 ppm; 3.52 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 26 + HA ASP 65 OK 84 89 95 100 1.9-4.4 10902=83, 2.1/10901=57...(21) HG LEU 64 + HA ASP 65 OK 67 73 100 91 3.9-4.3 2.1/11427=28...(12) QD1 LEU 69 - HA ASP 65 far 0 100 0 - 5.4-6.6 QG2 THR 92 - HA ASP 65 far 0 99 0 - 8.4-10.1 HB3 LEU 108 - HA ASP 65 far 0 73 0 - 9.2-12.2 Violated in 15 structures by 0.10 A. Peak 8387 from cnoeabs.peaks (0.94, 4.35, 52.40 ppm; 3.68 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 29 + HA ASP 65 OK 85 85 100 100 1.8-2.8 8062=77, 2.1/8059=58...(22) QG2 VAL 63 + HA ASP 65 OK 84 90 100 93 3.5-4.0 10906/10902=38...(11) QD2 LEU 29 + HA ASP 65 OK 62 63 100 100 2.0-4.4 2.1/8062=73, 8059=35...(19) HB2 LEU 64 - HA ASP 65 far 0 73 0 - 5.3-5.9 HG3 ARG 35 - HA ASP 65 far 0 87 0 - 6.4-10.3 QG2 ILE 91 - HA ASP 65 far 0 90 0 - 7.7-8.4 HB2 LEU 108 - HA ASP 65 far 0 93 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8388 from cnoeabs.peaks (0.69, 4.35, 52.40 ppm; 5.88 A): 2 out of 3 assignments used, quality = 0.89: QD2 LEU 66 + HA ASP 65 OK 71 71 100 100 3.5-6.0 2.1/9885=90, 4.5/6634=88...(10) QD2 LEU 39 + HA ASP 65 OK 63 68 100 92 4.1-5.5 8121/10818=50...(9) HB3 LEU 116 - HA ASP 65 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 8390 from cnoeabs.peaks (1.01, 3.82, 56.99 ppm; 3.61 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + HA LEU 66 OK 99 100 100 99 3.1-4.5 2.1/9372=56...(23) QD2 LEU 69 + HA LEU 66 OK 99 100 100 99 2.5-3.0 8462=70, 8478/11154=48...(12) QD1 LEU 116 + HA LEU 66 OK 84 85 100 99 1.9-3.3 9372=52, 9393/1907=44...(25) HB2 LEU 116 - HA LEU 66 far 0 60 0 - 5.2-7.2 HB2 LEU 39 - HA LEU 66 far 0 63 0 - 7.3-8.9 QG2 THR 110 - HA LEU 66 far 0 73 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8391 from cnoeabs.peaks (0.98, 1.57, 43.18 ppm; 4.82 A): 5 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HB2 LEU 66 OK 100 100 100 100 3.4-4.6 10690/1.8=95...(30) QD2 LEU 116 + HB2 LEU 66 OK 73 73 100 100 3.0-4.5 ~10690=68, 2.1/10689=68...(32) QD2 LEU 69 + HB2 LEU 66 OK 71 71 100 100 4.8-5.7 8478/3.1=53, 8462/3.0=46...(20) HB2 LEU 39 + HB2 LEU 66 OK 70 100 70 100 4.3-7.1 3.2/11496=75, ~11497=49...(37) QD1 LEU 29 + HB2 LEU 66 OK 67 76 100 88 3.0-4.9 11442/3.9=47...(8) HG3 ARG 35 - HB2 LEU 66 far 0 73 0 - 5.9-10.3 Violated in 0 structures by 0.00 A. Peak 8392 from cnoeabs.peaks (1.00, 1.45, 43.18 ppm; 4.64 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 116 + HB3 LEU 66 OK 99 99 100 100 1.9-3.8 11090/1.8=89...(34) QD2 LEU 69 + HB3 LEU 66 OK 98 98 100 100 4.3-5.4 8478/3.1=85, 8462/3.0=72...(22) QD1 LEU 116 + HB3 LEU 66 OK 97 97 100 100 2.0-3.9 10690=83, 9393/3.1=81...(32) HB2 LEU 39 - HB3 LEU 66 poor 17 83 20 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 8393 from cnoeabs.peaks (7.51, 3.82, 56.99 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.78: H TYR 70 + HA LEU 66 OK 78 78 100 100 3.9-4.4 4.0/1879=59, 4.8/8462=56...(13) HE22 GLN 25 - HA LEU 66 far 0 96 0 - 8.1-12.9 H LEU 95 - HA LEU 66 far 0 68 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 8394 from cnoeabs.peaks (6.97, 0.67, 24.82 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.80: QE PHE 43 + QD2 LEU 66 OK 80 81 100 99 1.8-3.5 2.2/8395=72, 9904/2.1=53...(22) QD PHE 38 - QD2 LEU 66 far 0 96 0 - 5.5-7.3 HZ PHE 67 - QD2 LEU 66 far 0 76 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8395 from cnoeabs.peaks (6.73, 0.67, 24.82 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.85: HZ PHE 43 + QD2 LEU 66 OK 85 87 100 98 1.8-3.8 2.2/8394=72, ~9904=38...(19) QE TYR 70 - QD2 LEU 66 far 0 65 0 - 5.4-8.6 Violated in 0 structures by 0.00 A. Peak 8396 from cnoeabs.peaks (6.28, 4.19, 58.85 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 38 + HA PHE 67 OK 95 99 100 96 2.0-3.1 2.2/9868=68, 8397/2.8=39...(14) Violated in 0 structures by 0.00 A. Peak 8400 from cnoeabs.peaks (4.33, 0.67, 24.82 ppm; 4.72 A): 2 out of 3 assignments used, quality = 0.95: HA ILE 56 + QD2 LEU 66 OK 84 85 100 99 3.7-4.8 3.2/9901=82, 3.8/8402=57...(14) HA ASP 65 + QD2 LEU 66 OK 65 71 95 97 3.5-6.0 3.6/1914=70, 8385/2.1=38...(10) HA TYR 70 - QD2 LEU 66 far 0 100 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 8402 from cnoeabs.peaks (3.34, 0.67, 24.82 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD2 LEU 66 OK 98 100 100 98 2.6-4.2 4.2/9901=53, 3.8/8400=42...(16) HD3 PRO 57 + QD2 LEU 66 OK 93 100 95 98 3.0-5.1 4.2/9901=53, 3.8/8400=42...(16) HB3 PHE 38 - QD2 LEU 66 far 0 89 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 8403 from cnoeabs.peaks (2.95, 0.67, 24.82 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: HB2 TYR 115 + QD2 LEU 66 OK 100 100 100 100 2.6-5.2 9860/2.1=80, ~9897=64...(28) HB3 PHE 67 - QD2 LEU 66 far 0 100 0 - 5.8-6.8 HB2 HIS 14 - QD2 LEU 66 far 0 68 0 - 7.4-17.6 HB3 TYR 27 - QD2 LEU 66 far 0 87 0 - 8.3-10.4 HB2 ASP 30 - QD2 LEU 66 far 0 65 0 - 9.4-12.4 HA VAL 71 - QD2 LEU 66 far 0 81 0 - 10.0-10.6 Violated in 2 structures by 0.04 A. Peak 8404 from cnoeabs.peaks (2.71, 0.67, 24.82 ppm; 5.39 A): 2 out of 6 assignments used, quality = 0.94: HB3 TYR 115 + QD2 LEU 66 OK 90 90 100 100 2.4-4.8 9897/2.1=96, 1.8/8403=93...(29) HB2 PHE 43 + QD2 LEU 66 OK 36 83 45 96 5.6-8.1 4.5/8394=68, 5.8/8395=52...(7) HB3 TYR 70 - QD2 LEU 66 poor 17 78 50 44 5.7-7.0 ~4693=16, 9374/3889=13...(6) HB3 MET 46 - QD2 LEU 66 far 0 93 0 - 6.3-9.0 HB2 PHE 38 - QD2 LEU 66 far 0 78 0 - 7.6-10.0 HB3 GLU 120 - QD2 LEU 66 far 0 85 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 8405 from cnoeabs.peaks (0.30, 0.67, 24.82 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 42 + QD2 LEU 66 OK 98 99 100 99 2.1-4.3 8405=80, 9893/2.1=55...(19) QD1 ILE 91 - QD2 LEU 66 far 0 78 0 - 9.4-10.7 Violated in 2 structures by 0.04 A. Peak 8412 from cnoeabs.peaks (0.97, 4.19, 58.85 ppm; 6.02 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HA PHE 67 OK 93 93 100 100 3.7-6.1 8442/3.6=64, 8407/2.8=58...(25) QD1 LEU 116 + HA PHE 67 OK 93 93 100 100 3.8-4.9 9399/6700=70...(17) HB2 LEU 39 + HA PHE 67 OK 90 100 90 100 5.9-7.0 3.2/8413=83, ~8118=57...(19) HG3 ARG 35 + HA PHE 67 OK 26 92 65 44 4.3-8.1 10844/3.0=12, ~10903=12...(7) Violated in 0 structures by 0.00 A. Peak 8414 from cnoeabs.peaks (6.82, 1.91, 15.10 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 67 + QE MET 68 OK 99 100 100 99 3.0-3.9 8524/8426=55...(18) H LYS 76 - QE MET 68 far 0 57 0 - 7.8-8.3 HD21 ASN 96 - QE MET 68 far 0 89 0 - 9.1-11.1 Violated in 1 structures by 0.00 A. Peak 8415 from cnoeabs.peaks (6.82, 2.54, 31.81 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 67 + HG3 MET 68 OK 100 100 100 100 3.6-5.1 8417/1.8=91...(17) HD21 ASN 96 - HG3 MET 68 far 0 89 0 - 8.6-11.7 Violated in 10 structures by 0.05 A. Peak 8417 from cnoeabs.peaks (6.83, 2.43, 31.81 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 67 + HG2 MET 68 OK 99 99 100 99 2.0-3.4 8414/1995=64...(18) HD22 ASN 54 - HG2 MET 11 far 4 85 5 - 5.0-30.0 QD PHE 67 - HB3 PRO 33 far 0 94 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8418 from cnoeabs.peaks (7.30, 2.43, 31.81 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.83: H PHE 67 + HG2 MET 68 OK 77 97 80 100 4.7-5.3 6664/6674=66...(17) H ASP 30 + HG2 MET 68 OK 25 99 30 83 4.1-7.1 3.6/10847=39...(10) H ARG 35 - HB3 PRO 33 far 9 92 10 - 5.1-5.8 HZ2 TRP 17 - HG2 MET 11 far 8 76 10 - 3.9-23.3 H ARG 35 - HG2 MET 68 far 0 98 0 - 7.8-9.9 Violated in 17 structures by 0.34 A. Peak 8419 from cnoeabs.peaks (7.32, 1.91, 15.10 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: H ASP 30 - QE MET 68 far 0 96 0 - 5.6-8.4 H PHE 67 - QE MET 68 far 0 60 0 - 6.1-6.5 H ARG 35 - QE MET 68 far 0 98 0 - 7.8-9.9 Violated in 20 structures by 1.57 A. Peak 8420 from cnoeabs.peaks (4.27, 1.91, 15.10 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 95 + QE MET 68 OK 98 100 100 98 2.7-5.1 10942/1995=63...(10) HB THR 99 - QE MET 68 far 0 99 0 - 10.0-14.1 Violated in 6 structures by 0.08 A. Peak 8421 from cnoeabs.peaks (3.97, 1.91, 15.10 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.96: HA3 GLY 94 + QE MET 68 OK 88 95 100 94 3.0-4.6 9258/9943=58...(10) HA LEU 69 + QE MET 68 OK 63 63 100 100 4.4-5.1 2.9/1998=60, 4.9/1992=50...(25) HA LEU 29 - QE MET 68 far 0 63 0 - 5.4-9.6 HA GLU 75 - QE MET 68 far 0 99 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 8422 from cnoeabs.peaks (2.97, 1.91, 15.10 ppm; 4.43 A): 3 out of 5 assignments used, quality = 1.00: HA VAL 71 + QE MET 68 OK 99 99 100 100 4.8-5.3 2081/8425=86...(14) HB3 PHE 67 + QE MET 68 OK 61 95 65 99 4.8-6.0 2.6/8414=78...(15) HB2 ASP 30 + QE MET 68 OK 22 95 30 79 4.1-6.7 1.8/8450=67, ~8446=17...(5) HE3 LYS 93 - QE MET 68 far 0 71 0 - 8.3-11.8 HE2 LYS 93 - QE MET 68 far 0 92 0 - 8.6-11.7 Violated in 5 structures by 0.02 A. Peak 8423 from cnoeabs.peaks (1.17, 1.91, 15.10 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 69 + QE MET 68 OK 95 100 95 100 4.6-5.8 9893/1965=54...(20) HB2 LEU 72 + QE MET 68 OK 94 100 95 99 4.8-5.3 3.1/9910=74, 3.4/8454=68...(15) QG2 THR 92 - QE MET 68 far 0 93 0 - 7.1-8.0 QD1 LEU 26 - QE MET 68 far 0 97 0 - 7.3-8.7 HG2 LYS 76 - QE MET 68 far 0 100 0 - 7.3-8.3 HB3 LEU 108 - QE MET 68 far 0 87 0 - 8.7-11.1 Violated in 19 structures by 0.17 A. Peak 8424 from cnoeabs.peaks (0.76, 1.91, 15.10 ppm; 2.50 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 72 + QE MET 68 OK 91 100 100 91 1.7-3.0 2.1/9910=34, 9949=23...(20) QD2 LEU 95 + QE MET 68 OK 54 95 65 87 2.9-4.4 8427/1996=31...(16) QD1 LEU 72 - QE MET 68 far 10 99 10 - 2.4-3.7 QG2 VAL 73 - QE MET 68 far 0 98 0 - 6.0-6.4 QD1 LEU 108 - QE MET 68 far 0 87 0 - 6.4-8.8 QG2 THR 74 - QE MET 68 far 0 85 0 - 7.0-7.4 QD1 LEU 79 - QE MET 68 far 0 89 0 - 9.0-11.5 QD2 LEU 126 - QE MET 68 far 0 68 0 - 9.6-11.8 Violated in 1 structures by 0.02 A. Peak 8425 from cnoeabs.peaks (0.58, 1.91, 15.10 ppm; 2.88 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 71 + QE MET 68 OK 98 100 100 98 2.4-3.0 8514=51, 2.1/8426=48...(17) QD1 LEU 66 - QE MET 68 far 0 100 0 - 7.6-8.0 Violated in 5 structures by 0.02 A. Peak 8426 from cnoeabs.peaks (0.23, 1.91, 15.10 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QE MET 68 OK 100 100 100 100 2.6-3.2 8520=82, 2.1/8425=78...(17) Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (0.77, 2.54, 31.81 ppm; 3.05 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 95 + HG3 MET 68 OK 98 99 100 99 1.9-3.5 8428/1.8=60, 10095=55...(25) QD2 LEU 72 - HG3 MET 68 far 0 98 0 - 4.5-6.1 QD1 LEU 72 - HG3 MET 68 far 0 95 0 - 4.5-7.5 QD1 LEU 108 - HG3 MET 68 far 0 73 0 - 7.3-10.0 QG2 VAL 73 - HG3 MET 68 far 0 92 0 - 8.4-8.8 Violated in 8 structures by 0.11 A. Peak 8428 from cnoeabs.peaks (0.78, 2.43, 31.81 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 95 + HG2 MET 68 OK 99 100 100 99 2.8-4.1 8427/1.8=69, 9076=46...(28) QD2 LEU 72 - HG2 MET 68 far 0 83 0 - 4.4-6.8 QD1 LEU 72 - HG2 MET 68 far 0 73 0 - 5.5-7.6 QG2 VAL 73 - HG2 MET 68 far 0 68 0 - 8.3-8.6 QG2 THR 74 - HG2 MET 68 far 0 100 0 - 9.5-9.9 Violated in 18 structures by 0.54 A. Peak 8429 from cnoeabs.peaks (0.78, 1.82, 30.27 ppm; 3.32 A): 3 out of 12 assignments used, quality = 1.00: QD2 LEU 95 + HB3 MET 68 OK 99 100 100 100 1.8-2.3 8428/2.9=54, 8427/2.9=53...(27) QG1 VAL 80 + HB VAL 80 OK 78 78 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HB3 MET 68 OK 40 83 60 80 3.8-6.2 8430/1.8=26, 2142/3.0=21...(16) QD1 LEU 79 - HB VAL 80 far 5 90 5 - 4.1-6.2 QD1 LEU 72 - HB3 MET 68 far 0 73 0 - 4.3-7.2 QD2 LEU 126 - HB VAL 80 far 0 86 0 - 5.7-8.3 QD1 ILE 136 - HB VAL 80 far 0 58 0 - 6.2-7.5 QG2 VAL 73 - HB3 MET 68 far 0 68 0 - 6.6-7.1 QG2 THR 74 - HB VAL 80 far 0 90 0 - 7.4-8.1 QG2 VAL 73 - HB VAL 80 far 0 56 0 - 8.0-8.4 QG2 THR 74 - HB3 MET 68 far 0 100 0 - 9.0-9.4 QD1 LEU 79 - HB3 MET 68 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 8430 from cnoeabs.peaks (0.79, 1.66, 30.27 ppm; 3.11 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 95 + HB2 MET 68 OK 97 98 100 99 1.7-3.1 8428/2.9=47...(28) QD2 LEU 72 + HB2 MET 68 OK 46 71 95 68 2.4-4.8 8424/1965=17...(15) QD1 LEU 95 + HB2 MET 68 OK 39 57 70 98 2.0-4.4 ~8427=22, ~8427=22...(37) QD1 LEU 72 - HB2 MET 68 far 3 60 5 - 3.0-5.8 QG2 THR 74 - HB2 MET 68 far 0 100 0 - 8.7-9.0 QD1 LEU 79 - HB2 MET 68 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8433 from cnoeabs.peaks (0.22, 2.43, 31.81 ppm; 6.32 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 71 + HG2 MET 68 OK 90 90 100 100 3.8-4.9 8435/1.8=99, 8439/3.7=97...(20) QG2 VAL 71 - HB3 PRO 33 far 0 83 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 8434 from cnoeabs.peaks (0.57, 2.54, 31.81 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.44: QG1 VAL 71 + HG3 MET 68 OK 44 97 45 100 6.1-6.7 8425/1996=99...(15) QD1 LEU 66 - HG3 MET 68 far 0 100 0 - 7.6-8.6 QD1 ILE 56 - HG3 MET 68 far 0 71 0 - 9.2-10.8 Violated in 20 structures by 0.93 A. Peak 8435 from cnoeabs.peaks (0.24, 2.54, 31.81 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + HG3 MET 68 OK 100 100 100 100 5.3-5.9 8426/1996=97...(19) Violated in 12 structures by 0.13 A. Peak 8438 from cnoeabs.peaks (0.59, 3.84, 55.33 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.5-4.0 2.1/8506=85...(17) QD1 LEU 66 - HA MET 68 far 0 96 0 - 7.4-7.8 QG2 ILE 58 - HA ALA 104 far 0 81 0 - 8.5-10.0 QD1 LEU 66 - HA ALA 104 far 0 78 0 - 9.8-11.1 Violated in 13 structures by 0.06 A. Peak 8439 from cnoeabs.peaks (0.23, 3.84, 55.33 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + HA MET 68 OK 100 100 100 100 2.3-3.0 8506=99, 2.1/8438=63...(18) Violated in 0 structures by 0.00 A. Peak 8444 from cnoeabs.peaks (2.99, 3.84, 55.33 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.87: HA VAL 71 + HA MET 68 OK 87 87 100 100 5.1-5.4 3.2/8506=86, 2.9/6719=86...(11) HB2 ASP 30 - HA MET 68 far 10 96 10 - 5.4-7.9 HD3 ARG 35 - HA MET 68 far 0 73 0 - 7.0-10.2 Violated in 20 structures by 0.62 A. Peak 8445 from cnoeabs.peaks (3.04, 2.54, 31.81 ppm; 5.95 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + HG3 MET 68 OK 100 100 100 100 2.1-3.4 8730/8427=91...(17) HB2 PHE 67 + HG3 MET 68 OK 85 100 85 100 4.5-7.1 2.6/8415=92, 4.4/1983=84...(18) HD3 ARG 35 - HG3 MET 68 far 4 78 5 - 5.7-9.6 Violated in 0 structures by 0.00 A. Peak 8446 from cnoeabs.peaks (3.05, 2.43, 31.81 ppm; 4.69 A): 4 out of 9 assignments used, quality = 1.00: HB2 PHE 67 + HG2 MET 68 OK 99 99 100 100 3.2-5.5 2.6/8417=78, 4.4/6674=61...(20) HB3 ASP 65 + HG2 MET 68 OK 99 99 100 100 2.8-4.3 11480/2.9=64...(18) HB3 ASP 30 + HG2 MET 68 OK 53 83 85 75 2.4-6.8 8450/1995=49...(9) HE2 LYS 34 + HB3 PRO 33 OK 22 94 25 92 4.9-7.6 2.9/10523=54...(24) HE3 LYS 34 - HB3 PRO 33 far 14 90 15 - 3.6-7.4 HB2 HIS 10 - HG2 MET 11 far 5 90 5 - 5.6-7.9 HB3 ASP 30 - HB3 PRO 33 far 0 76 0 - 8.9-11.6 HB2 TYR 27 - HB3 PRO 33 far 0 89 0 - 9.8-13.7 HE2 LYS 34 - HG2 MET 68 far 0 99 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 8447 from cnoeabs.peaks (2.94, 2.43, 31.81 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.98: HB3 PHE 67 + HG2 MET 68 OK 93 93 100 100 3.3-5.0 2.6/8417=100...(21) HE2 LYS 61 + HG2 MET 11 OK 45 91 50 99 4.2-26.2 10879/3.0=95...(6) HE3 LYS 61 + HG2 MET 11 OK 35 91 40 97 5.0-27.6 ~10879=79, ~9764=52...(6) HD2 ARG 35 - HB3 PRO 33 poor 7 61 40 30 6.4-11.2 8093/6158=17...(4) HD2 ARG 35 - HG2 MET 68 lone 4 68 65 9 3.7-9.7 3.0/9915=7 HB2 HIS 14 - HG2 MET 11 far 0 82 0 - 8.4-13.8 Violated in 0 structures by 0.00 A. Peak 8450 from cnoeabs.peaks (3.04, 1.91, 15.10 ppm; 4.59 A): 2 out of 6 assignments used, quality = 0.95: HB3 ASP 65 + QE MET 68 OK 94 100 100 94 4.5-5.3 11480/4.2=50...(13) HB3 ASP 30 + QE MET 68 OK 26 68 70 54 3.3-7.5 8446/1995=24...(6) HB2 PHE 67 - QE MET 68 far 5 100 5 - 4.8-6.6 HD3 ARG 35 - QE MET 68 far 0 68 0 - 6.2-9.6 HE2 LYS 34 - QE MET 68 far 0 95 0 - 8.4-12.3 HE3 LYS 34 - QE MET 68 far 0 89 0 - 8.4-12.4 Violated in 5 structures by 0.02 A. Peak 8451 from cnoeabs.peaks (3.68, 1.91, 15.10 ppm; 6.25 A): 2 out of 2 assignments used, quality = 0.82: HA ILE 91 + QE MET 68 OK 67 73 100 91 5.0-5.7 3.2/11577=41...(9) HA THR 92 + QE MET 68 OK 46 73 65 96 6.2-7.4 9061/8420=76...(6) Violated in 0 structures by 0.00 A. Peak 8454 from cnoeabs.peaks (8.57, 1.91, 15.10 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 72 + QE MET 68 OK 100 100 100 100 3.2-3.5 2103/8425=59...(15) Violated in 0 structures by 0.00 A. Peak 8455 from cnoeabs.peaks (8.30, 1.91, 15.10 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: H VAL 71 + QE MET 68 OK 100 100 100 100 4.1-4.4 6731/8425=78...(16) H LEU 39 - QE MET 68 far 0 63 0 - 9.3-10.7 Violated in 17 structures by 0.10 A. Peak 8457 from cnoeabs.peaks (6.93, 1.17, 23.77 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 112 + QD1 LEU 69 OK 99 100 100 99 3.5-4.0 8459/2.1=61...(19) H LEU 29 - QD1 LEU 69 far 0 83 0 - 9.8-11.5 Violated in 20 structures by 0.18 A. Peak 8458 from cnoeabs.peaks (6.53, 1.17, 23.77 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 88 + QD1 LEU 69 OK 98 100 100 99 2.7-3.6 8555/8595=66...(11) Violated in 0 structures by 0.00 A. Peak 8459 from cnoeabs.peaks (6.94, 1.01, 26.03 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.98: QD TYR 112 + QD2 LEU 69 OK 98 99 100 98 1.9-2.7 8457/2.1=73, 4709/2.1=43...(16) QD PHE 38 - QD2 LEU 69 far 0 65 0 - 8.0-8.8 QD PHE 23 - QD2 LEU 69 far 0 100 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 8460 from cnoeabs.peaks (6.91, 1.86, 26.80 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 112 + HG LEU 69 OK 92 92 100 100 1.8-2.5 8457/2.1=77...(20) HE21 GLN 111 - HG LEU 69 far 0 60 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 8461 from cnoeabs.peaks (3.19, 1.17, 23.77 ppm; 6.22 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 73 + QD1 LEU 69 OK 100 100 100 100 5.4-6.0 3.2/8595=100...(23) HB3 TYR 117 - QD1 LEU 69 far 0 57 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 8462 from cnoeabs.peaks (3.83, 1.01, 26.03 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 66 + QD2 LEU 69 OK 99 100 100 99 2.5-3.0 11154/8478=60...(12) HA THR 110 - QD2 LEU 69 far 0 96 0 - 6.2-7.7 HA MET 68 - QD2 LEU 69 far 0 89 0 - 6.7-7.0 HA ALA 104 - QD2 LEU 69 far 0 92 0 - 7.2-8.3 HD2 PRO 118 - QD2 LEU 69 far 0 100 0 - 8.0-10.0 HA LEU 72 - QD2 LEU 69 far 0 73 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 8463 from cnoeabs.peaks (3.23, 1.01, 26.03 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.68: HB2 TYR 112 + QD2 LEU 69 OK 68 68 100 100 1.9-3.9 2.7/8459=98, ~8457=76...(19) HB3 TYR 117 - QD2 LEU 69 far 0 98 0 - 6.6-10.7 Violated in 0 structures by 0.00 A. Peak 8464 from cnoeabs.peaks (3.37, 1.01, 26.03 ppm; 5.75 A): 1 out of 2 assignments used, quality = 0.24: HD2 PRO 57 + QD2 LEU 69 OK 24 60 90 44 5.8-6.9 8521/8478=24...(3) HA THR 74 - QD2 LEU 69 far 0 57 0 - 9.2-9.6 Violated in 20 structures by 0.52 A. Peak 8465 from cnoeabs.peaks (3.82, 1.17, 23.77 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 69 OK 100 100 100 100 4.1-4.6 8462/2.1=86, 1881/3.2=69...(14) HA MET 68 + QD1 LEU 69 OK 74 78 95 100 5.1-5.9 3.6/6694=72, 3.0/9893=69...(18) HA LEU 72 - QD1 LEU 69 far 0 60 0 - 6.3-6.7 HA ALA 104 - QD1 LEU 69 far 0 83 0 - 6.6-8.2 HA THR 110 - QD1 LEU 69 far 0 99 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 8468 from cnoeabs.peaks (0.78, 4.00, 58.18 ppm; 3.21 A): 3 out of 12 assignments used, quality = 0.98: QD2 LEU 95 + HA LEU 69 OK 78 100 80 98 2.6-5.2 8466/2.9=50, 2.1/9066=46...(28) QG2 VAL 73 + HA LEU 69 OK 78 83 100 94 2.8-3.3 8595/2037=42...(15) QD2 LEU 72 + HA LEU 69 OK 67 93 85 85 3.6-5.6 2148/6753=22...(15) QD1 LEU 72 - HA LEU 69 far 4 87 5 - 3.8-6.1 QD1 LEU 108 - HA LEU 69 far 0 60 0 - 4.6-6.4 QD1 LEU 79 - HA LEU 69 far 0 99 0 - 6.3-9.4 QG2 THR 74 - HA LEU 69 far 0 99 0 - 6.3-6.8 QD2 LEU 126 - HA GLU 122 far 0 90 0 - 6.8-10.6 QD1 LEU 79 - HA LYS 114 far 0 73 0 - 7.3-8.6 QD1 ILE 136 - HA LYS 114 far 0 57 0 - 7.5-9.2 QG2 THR 74 - HA GLU 122 far 0 97 0 - 8.6-10.1 QD2 LEU 126 - HA LEU 69 far 0 92 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (0.79, 1.38, 41.39 ppm; 4.19 A): 2 out of 7 assignments used, quality = 0.91: QD2 LEU 95 + HB2 LEU 69 OK 83 97 85 100 2.9-5.5 2.1/9073=74...(24) QD1 LEU 95 + HB2 LEU 69 OK 47 60 80 99 3.1-6.3 9073=45, 2.1/11558=35...(24) QD1 LEU 79 - HB2 LEU 69 far 0 99 0 - 5.4-9.7 QD2 LEU 72 - HB2 LEU 69 far 0 68 0 - 5.6-7.8 QG2 THR 74 - HB2 LEU 69 far 0 100 0 - 6.1-7.7 QD2 LEU 126 - HB2 LEU 69 far 0 100 0 - 8.0-13.3 HG LEU 42 - HB2 LEU 69 far 0 63 0 - 9.3-10.6 Violated in 3 structures by 0.11 A. Peak 8470 from cnoeabs.peaks (0.80, 1.90, 41.39 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.71: QD1 LEU 95 + HB3 LEU 69 OK 53 96 55 100 4.1-6.0 9073/1.8=78, 9066/3.0=61...(28) QD2 LEU 95 + HB3 LEU 69 OK 39 65 60 100 3.8-6.5 ~9073=55, ~9073=54...(23) QD1 LEU 79 - HB3 LEU 69 far 0 76 0 - 5.3-8.4 QG2 THR 74 - HB3 LEU 69 far 0 81 0 - 5.9-7.4 QD2 LEU 126 - HB3 LEU 69 far 0 93 0 - 8.5-12.0 HG LEU 42 - HB3 LEU 69 far 0 97 0 - 9.3-10.4 Violated in 16 structures by 0.17 A. Peak 8471 from cnoeabs.peaks (0.78, 1.86, 26.80 ppm; 4.02 A): 2 out of 8 assignments used, quality = 0.88: QG2 VAL 73 + HG LEU 69 OK 80 81 100 100 2.4-3.0 8597=72, 8595/2.1=69...(21) QD2 LEU 95 + HG LEU 69 OK 40 100 40 99 4.1-6.5 8466/6693=51, ~9073=35...(23) QD1 LEU 79 - HG LEU 69 poor 15 100 25 61 4.5-7.7 8719/8460=42...(5) QD1 LEU 72 - HG LEU 69 far 0 85 0 - 5.8-8.2 QD2 LEU 72 - HG LEU 69 far 0 92 0 - 6.0-7.6 QG2 THR 74 - HG LEU 69 far 0 99 0 - 6.5-7.3 QD2 LEU 126 - HG LEU 69 far 0 93 0 - 8.8-12.7 QD1 ILE 136 - HG LEU 69 far 0 83 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8472 from cnoeabs.peaks (0.63, 1.86, 26.80 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 64 + HG LEU 69 OK 100 100 100 100 4.2-4.8 8478/2.1=99...(15) QD2 LEU 79 - HG LEU 69 far 5 99 5 - 5.6-7.1 QD1 LEU 126 - HG LEU 69 far 0 97 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 8473 from cnoeabs.peaks (0.75, 1.17, 23.77 ppm; 2.57 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD1 LEU 69 OK 100 100 100 100 2.8-3.4 8595=88, 8597/2.1=29...(29) QD2 LEU 95 + QD1 LEU 69 OK 65 76 95 91 1.8-3.7 2.1/9074=23, 2143=21...(30) QD2 LEU 108 + QD1 LEU 69 OK 55 73 100 75 1.7-2.4 8477/2.1=22, 3504=15...(18) QD1 LEU 108 + QD1 LEU 69 OK 25 99 30 83 2.2-3.9 3511/9894=16...(21) QD1 LEU 72 - QD1 LEU 69 far 0 100 0 - 3.7-6.1 QD2 LEU 72 - QD1 LEU 69 far 0 99 0 - 4.0-5.7 QD1 LEU 79 - QD1 LEU 69 far 0 65 0 - 5.1-7.9 QG2 THR 74 - QD1 LEU 69 far 0 60 0 - 6.6-7.2 QD1 ILE 136 - QD1 LEU 69 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 8477 from cnoeabs.peaks (0.75, 1.01, 26.03 ppm; 3.05 A): 2 out of 7 assignments used, quality = 0.91: QD2 LEU 108 + QD2 LEU 69 OK 79 87 100 91 1.9-2.7 10175=25, 8473/2.1=24...(25) QG2 VAL 73 + QD2 LEU 69 OK 59 99 60 98 3.5-4.1 8595/2.1=71, 8597/2.1=44...(21) QD2 LEU 95 - QD2 LEU 69 poor 19 60 35 89 3.6-5.1 2.1/10097=26...(23) QD1 LEU 108 - QD2 LEU 69 far 5 100 5 - 3.7-4.8 QD1 LEU 72 - QD2 LEU 69 far 0 98 0 - 5.9-8.1 QD2 LEU 72 - QD2 LEU 69 far 0 95 0 - 6.1-7.7 QD1 ILE 136 - QD2 LEU 69 far 0 99 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 8478 from cnoeabs.peaks (0.62, 1.01, 26.03 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 64 + QD2 LEU 69 OK 97 98 100 99 1.8-2.3 10624=68, 11376/2.1=49...(23) QD2 LEU 79 - QD2 LEU 69 far 0 100 0 - 4.9-6.5 QD1 ILE 56 - QD2 LEU 69 far 0 71 0 - 6.2-8.2 QD1 LEU 126 - QD2 LEU 69 far 0 92 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 8479 from cnoeabs.peaks (1.00, 4.33, 62.26 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 116 + HA TYR 70 OK 99 99 100 100 2.7-4.0 9371=56, 9399/2.9=54...(21) QD2 LEU 116 + HA TYR 70 OK 39 97 40 100 4.0-5.8 2.1/9371=49, 9375=44...(19) QD2 LEU 69 - HA TYR 70 far 0 96 0 - 5.2-5.6 Violated in 1 structures by 0.00 A. Peak 8480 from cnoeabs.peaks (0.79, 4.33, 62.26 ppm; 4.27 A): 1 out of 7 assignments used, quality = 0.99: QG2 THR 74 + HA TYR 70 OK 99 100 100 99 2.8-3.3 8761=91, 2196/6771=51...(13) QD1 LEU 79 - HA TYR 70 far 10 99 10 - 5.1-7.9 QD2 LEU 126 - HA TYR 70 far 0 100 0 - 5.3-9.0 QD2 LEU 72 - HA TYR 70 far 0 68 0 - 6.2-7.6 QD1 LEU 95 - HA TYR 70 far 0 60 0 - 6.3-8.6 QD2 LEU 95 - HA TYR 70 far 0 97 0 - 6.4-8.7 HG LEU 42 - HA TYR 70 far 0 63 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 8484 from cnoeabs.peaks (0.99, 3.15, 38.83 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 70 OK 100 100 100 100 3.6-4.8 9373=69, 9374/1.8=67...(17) QD2 LEU 116 + HB2 TYR 70 OK 72 90 80 100 3.0-5.7 2.1/9373=58, 9376=51...(19) QD2 LEU 69 - HB2 TYR 70 far 0 89 0 - 6.2-7.0 HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 8.7-11.1 Violated in 5 structures by 0.04 A. Peak 8485 from cnoeabs.peaks (0.99, 2.73, 38.83 ppm; 4.12 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 70 OK 100 100 100 100 2.3-3.4 9374=81, 9373/1.8=68...(19) QD2 LEU 116 + HB3 TYR 70 OK 90 90 100 100 2.0-4.3 2.1/9374=61, 9376/1.8=53...(20) HB2 LEU 39 - HB2 PHE 38 far 0 66 0 - 5.1-7.3 QD2 LEU 69 - HB3 TYR 70 far 0 89 0 - 5.1-5.8 QD2 LEU 116 - HB2 PHE 38 far 0 61 0 - 5.8-7.9 QD1 LEU 116 - HB2 PHE 38 far 0 73 0 - 7.8-8.9 HB2 LEU 39 - HB3 TYR 70 far 0 96 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 8486 from cnoeabs.peaks (4.16, 6.70, 117.94 ppm; 5.38 A): 1 out of 6 assignments used, quality = 0.38: HG1 THR 74 + QE TYR 70 OK 38 96 85 47 4.3-6.5 8509/4698=27, ~9933=26 HA GLU 120 - QE TYR 70 lone 18 100 90 20 2.0-7.8 ~4606=8, ~5606=8, 4007/4.5=4 HA CYS 121 - QE TYR 70 far 6 63 10 - 5.9-10.6 HA PHE 38 - QE TYR 70 far 0 97 0 - 6.4-8.4 HA LEU 126 - QE TYR 70 far 0 98 0 - 7.5-11.3 HA3 GLY 125 - QE TYR 70 far 0 100 0 - 7.6-11.6 Violated in 12 structures by 0.41 A. Peak 8487 from cnoeabs.peaks (3.17, 6.70, 117.94 ppm; 5.61 A): 1 out of 2 assignments used, quality = 0.73: HB2 TYR 70 + QE TYR 70 OK 73 73 100 100 4.4-4.5 4.5=100 HA VAL 73 - QE TYR 70 far 0 87 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 8491 from cnoeabs.peaks (6.92, 4.33, 62.26 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 112 + HA TYR 70 OK 92 93 100 99 3.9-4.4 2.2/8492=63, 8488/2.9=44...(12) Violated in 1 structures by 0.00 A. Peak 8492 from cnoeabs.peaks (6.77, 4.33, 62.26 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 112 + HA TYR 70 OK 95 96 100 100 1.7-2.1 2.2/8491=84...(14) H LYS 76 - HA TYR 70 far 0 83 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 8496 from cnoeabs.peaks (0.78, 2.97, 66.88 ppm; 3.98 A): 2 out of 16 assignments used, quality = 1.00: QG2 THR 74 + HA VAL 71 OK 99 99 100 100 3.8-4.1 3.0/8503=70...(13) QD2 LEU 72 + HA VAL 71 OK 64 92 70 100 4.4-5.4 8516/2093=70...(25) QG2 VAL 73 - HA VAL 82 far 0 43 0 - 5.0-5.8 QD1 LEU 72 - HA VAL 71 far 0 85 0 - 5.2-6.5 QD1 LEU 79 - HA VAL 82 far 0 60 0 - 5.5-7.1 QG2 VAL 73 - HA VAL 71 far 0 81 0 - 5.9-6.3 QD2 LEU 126 - HA VAL 71 far 0 93 0 - 6.6-8.9 QG1 VAL 80 - HA VAL 82 far 0 44 0 - 6.6-7.1 QD2 LEU 95 - HA VAL 71 far 0 100 0 - 6.8-8.7 QD2 LEU 126 - HA VAL 82 far 0 52 0 - 7.6-10.9 QD1 LEU 72 - HA VAL 82 far 0 46 0 - 7.9-8.7 QG2 THR 74 - HA VAL 82 far 0 59 0 - 8.1-8.7 QD1 ILE 136 - HA VAL 82 far 0 44 0 - 8.5-10.7 QD1 LEU 79 - HA VAL 71 far 0 100 0 - 8.6-11.1 QD2 LEU 72 - HA VAL 82 far 0 51 0 - 8.6-9.8 QD2 LEU 95 - HA VAL 82 far 0 61 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (3.14, 2.97, 66.88 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HB2 TYR 70 + HA VAL 71 OK 98 98 100 100 3.9-5.1 6724/2.9=98...(12) HA VAL 80 + HA VAL 82 OK 61 61 100 100 6.7-7.0 2411/3.6=96...(9) HA LEU 79 + HA VAL 82 OK 51 51 100 100 5.1-5.8 9987/3.2=100...(9) HA ALA 105 - HA VAL 82 far 0 28 0 - 8.5-10.0 HA LEU 79 - HA VAL 71 far 0 92 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (3.84, 2.97, 66.88 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 72 + HA VAL 71 OK 100 100 100 100 4.7-4.8 4.9=76, 6787/6786=58...(23) HA MET 68 + HA VAL 71 OK 85 100 85 100 5.1-5.4 8506/2093=88...(11) HA LEU 72 - HA VAL 82 far 0 60 0 - 8.5-9.2 HB2 SER 127 - HA VAL 82 far 0 61 0 - 8.5-11.3 HA LEU 66 - HA VAL 71 far 0 83 0 - 9.1-9.5 Violated in 1 structures by 0.00 A. Peak 8503 from cnoeabs.peaks (4.18, 2.97, 66.88 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.88: HG1 THR 74 + HA VAL 71 OK 88 96 100 92 2.3-2.8 8610/6772=44...(12) HA TRP 88 - HA VAL 82 far 0 55 0 - 5.1-5.8 HA PHE 67 - HA VAL 71 far 0 96 0 - 6.2-6.7 HA GLU 120 - HA VAL 71 far 0 85 0 - 8.4-10.1 HG1 THR 74 - HA VAL 82 far 0 55 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (2.73, 0.24, 22.24 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: HB3 TYR 70 + QG2 VAL 71 OK 100 100 100 100 4.0-4.8 6725/2092=76...(18) HB2 PHE 38 - QG2 VAL 71 far 0 100 0 - 5.6-7.5 HB3 GLU 120 - QG2 VAL 71 far 0 100 0 - 7.6-12.1 HB2 ASN 96 - QG2 VAL 71 far 0 97 0 - 9.6-11.9 Violated in 8 structures by 0.13 A. Peak 8505 from cnoeabs.peaks (3.13, 0.24, 22.24 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.87: HB2 TYR 70 + QG2 VAL 71 OK 87 87 100 100 3.1-4.8 1.8/8504=88...(16) HA LEU 39 - QG2 VAL 71 far 0 96 0 - 7.5-8.7 HA LEU 79 - QG2 VAL 71 far 0 99 0 - 9.5-10.1 Violated in 2 structures by 0.01 A. Peak 8506 from cnoeabs.peaks (3.84, 0.24, 22.24 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.99: HA MET 68 + QG2 VAL 71 OK 99 100 100 99 2.3-3.0 8439=65, 6719/2092=47...(17) HA LEU 72 - QG2 VAL 71 far 0 97 0 - 5.3-5.4 HA LEU 66 - QG2 VAL 71 far 0 93 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 8507 from cnoeabs.peaks (4.18, 0.24, 22.24 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.97: HA PHE 67 + QG2 VAL 71 OK 84 87 100 97 3.6-4.0 3.7/8524=45, 4.9/8506=35...(16) HG1 THR 74 + QG2 VAL 71 OK 78 99 80 98 4.1-4.7 8503/2093=65...(14) HA PHE 38 - QG2 VAL 71 far 0 99 0 - 7.3-9.5 HA GLU 120 - QG2 VAL 71 far 0 95 0 - 8.1-9.8 HA LYS 76 - QG2 VAL 71 far 0 73 0 - 9.5-9.9 Violated in 5 structures by 0.01 A. Peak 8508 from cnoeabs.peaks (3.84, 0.58, 20.44 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: HA MET 68 + QG1 VAL 71 OK 100 100 100 100 3.5-4.0 8506/2.1=68, 8438=64...(17) HA LEU 72 + QG1 VAL 71 OK 99 100 100 100 3.0-3.4 2.9/2103=49, 3.0/9901=45...(21) HA LEU 66 - QG1 VAL 71 far 0 83 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8509 from cnoeabs.peaks (4.17, 0.58, 20.44 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.99: HG1 THR 74 + QG1 VAL 71 OK 99 100 100 100 3.9-4.2 8503/2081=60...(18) HA PHE 67 - QG1 VAL 71 far 0 60 0 - 6.2-6.6 HA LYS 76 - QG1 VAL 71 far 0 95 0 - 7.4-7.8 HA GLU 120 - QG1 VAL 71 far 0 100 0 - 9.4-10.9 HA PHE 38 - QG1 VAL 71 far 0 100 0 - 9.7-12.0 HA TRP 88 - QG1 VAL 71 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8510 from cnoeabs.peaks (3.97, 0.58, 20.44 ppm; 5.17 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 4.7-5.3 2232/8643=90...(9) HA LEU 69 + QG1 VAL 71 OK 50 73 70 98 5.9-6.1 4.9/8438=63, 3.6/9907=58...(8) HA3 GLY 94 + QG1 VAL 71 OK 42 89 50 94 5.4-6.8 9258/10171=80...(4) Violated in 0 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (2.28, 0.58, 20.44 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLU 75 + QG1 VAL 71 OK 99 99 100 100 3.9-4.5 8643=96, 3.0/8638=51...(13) HG2 GLU 120 - QG1 VAL 71 far 0 87 0 - 8.0-12.0 HG3 GLU 90 - QG1 VAL 71 far 0 73 0 - 8.6-10.2 HG2 GLU 90 - QG1 VAL 71 far 0 99 0 - 8.8-10.8 Violated in 20 structures by 0.35 A. Peak 8513 from cnoeabs.peaks (2.11, 0.58, 20.44 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.97: HB2 GLU 75 + QG1 VAL 71 OK 97 97 100 100 2.8-4.2 1.8/8638=91, 8631=87...(17) HB VAL 73 - QG1 VAL 71 far 0 98 0 - 6.0-6.3 HG2 PRO 33 - QG1 VAL 71 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 8514 from cnoeabs.peaks (1.91, 0.58, 20.44 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: QE MET 68 + QG1 VAL 71 OK 100 100 100 100 2.4-3.0 8425=99, 8426/2.1=74...(20) HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.3-7.6 HB3 LYS 93 - QG1 VAL 71 far 0 81 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8515 from cnoeabs.peaks (0.75, 0.58, 20.44 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 72 + QG1 VAL 71 OK 94 95 100 100 2.0-3.1 8516/2.1=53...(26) QD1 LEU 72 + QG1 VAL 71 OK 93 98 95 100 2.6-4.5 10171=55, 9910/8425=43...(29) QD2 LEU 95 - QG1 VAL 71 far 0 60 0 - 5.2-6.8 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 5.9-6.3 QD2 LEU 108 - QG1 VAL 71 far 0 87 0 - 8.2-9.3 QD1 LEU 108 - QG1 VAL 71 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 8516 from cnoeabs.peaks (0.77, 0.24, 22.24 ppm; 3.51 A): 1 out of 8 assignments used, quality = 0.93: QD2 LEU 72 + QG2 VAL 71 OK 93 98 95 100 3.7-5.0 2141/2097=51...(25) QG2 THR 74 - QG2 VAL 71 far 0 95 0 - 4.7-5.1 QD1 LEU 72 - QG2 VAL 71 far 0 95 0 - 4.8-5.4 QD2 LEU 95 - QG2 VAL 71 far 0 99 0 - 5.0-6.2 QG2 VAL 73 - QG2 VAL 71 far 0 92 0 - 6.0-6.3 QD2 LEU 126 - QG2 VAL 71 far 0 83 0 - 7.3-9.1 QD1 LEU 108 - QG2 VAL 71 far 0 73 0 - 8.1-10.1 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 8.3-10.7 Violated in 20 structures by 0.40 A. Peak 8517 from cnoeabs.peaks (0.99, 0.24, 22.24 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.30: QD1 LEU 116 + QG2 VAL 71 OK 30 100 30 100 5.1-6.3 8494/2092=78...(10) QD2 LEU 116 - QG2 VAL 71 far 9 90 10 - 5.2-7.0 QD2 LEU 69 - QG2 VAL 71 far 0 89 0 - 6.8-7.1 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 8.2-9.6 Violated in 20 structures by 1.04 A. Peak 8520 from cnoeabs.peaks (1.90, 0.24, 22.24 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.97: QE MET 68 + QG2 VAL 71 OK 97 97 100 100 2.6-3.2 8426=94, 8425/2.1=85...(17) HB3 LEU 69 - QG2 VAL 71 far 0 98 0 - 5.7-6.3 HB2 LYS 36 - QG2 VAL 71 far 0 76 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 8521 from cnoeabs.peaks (3.35, 0.57, 21.20 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD1 LEU 66 OK 95 97 100 98 2.9-4.7 2.3/10423=66...(15) HD3 PRO 57 + QD1 LEU 66 OK 93 95 100 98 3.3-4.7 2.3/10423=66, ~8402=50...(15) HB3 PHE 38 - QD1 LEU 66 far 0 60 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 8522 from cnoeabs.peaks (7.48, 0.24, 22.24 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + QG2 VAL 71 OK 99 99 100 100 4.0-4.3 8483=89, 6722/2092=74...(18) Violated in 19 structures by 0.14 A. Peak 8523 from cnoeabs.peaks (7.07, 0.24, 22.24 ppm; 3.28 A): 3 out of 3 assignments used, quality = 0.93: QE PHE 67 + QG2 VAL 71 OK 83 89 100 93 2.0-2.9 2.2/8524=51, 2.2/8525=45...(15) H MET 68 + QG2 VAL 71 OK 40 100 40 99 4.0-4.4 2.9/8506=55...(25) QD TYR 70 + QG2 VAL 71 OK 35 99 40 89 3.1-5.2 2.6/8504=40, 2.6/8505=33...(12) Violated in 0 structures by 0.00 A. Peak 8524 from cnoeabs.peaks (6.83, 0.24, 22.24 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 67 + QG2 VAL 71 OK 98 100 100 98 1.9-3.3 8414/8426=49...(14) Violated in 0 structures by 0.00 A. Peak 8525 from cnoeabs.peaks (6.97, 0.24, 22.24 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.61: HZ PHE 67 + QG2 VAL 71 OK 61 76 100 81 2.8-3.9 3.8/8524=40, 2.2/8523=37...(7) QD PHE 38 - QG2 VAL 71 poor 18 96 30 62 4.1-6.1 2.2/11641=29...(6) QE PHE 43 - QG2 VAL 71 far 0 81 0 - 8.8-10.3 Violated in 12 structures by 0.14 A. Peak 8527 from cnoeabs.peaks (7.06, 0.58, 20.44 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 67 + QG1 VAL 71 OK 98 99 100 99 3.5-4.3 ~8524=58, ~8524=57...(12) QD TYR 70 + QG1 VAL 71 OK 35 87 40 99 4.7-6.5 5.0/6731=54, ~8504=48...(12) H MET 68 - QG1 VAL 71 far 0 99 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 8528 from cnoeabs.peaks (6.96, 0.58, 20.44 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - QG1 VAL 71 far 0 100 0 - 6.5-8.4 Violated in 20 structures by 2.78 A. Peak 8529 from cnoeabs.peaks (6.78, 0.58, 20.44 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: H LYS 76 - QG1 VAL 71 far 0 97 0 - 5.6-6.1 QE TYR 112 - QG1 VAL 71 far 0 100 0 - 6.8-7.2 Violated in 20 structures by 0.92 A. Peak 8534 from cnoeabs.peaks (0.33, 1.81, 42.88 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 91 + HB3 LEU 72 OK 98 98 100 100 2.7-3.3 8537/1.8=81, 8542/3.2=69...(30) Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (0.93, 1.81, 42.88 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 91 + HB3 LEU 72 OK 100 100 100 100 1.8-2.2 8536/1.8=81...(50) HB2 LEU 108 - HB3 LEU 72 far 0 100 0 - 7.1-9.4 QD2 LEU 29 - HB3 LEU 72 far 0 97 0 - 8.7-12.0 HB2 LEU 64 - HB3 LEU 72 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 8536 from cnoeabs.peaks (0.93, 1.17, 42.88 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 91 + HB2 LEU 72 OK 100 100 100 100 1.9-2.7 8535/1.8=81, 3.3/8537=78...(53) HB2 LEU 108 - HB2 LEU 72 far 0 100 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 8537 from cnoeabs.peaks (0.34, 1.17, 42.88 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + HB2 LEU 72 OK 93 93 100 100 1.8-2.0 8534/1.8=72...(32) Violated in 0 structures by 0.00 A. Peak 8538 from cnoeabs.peaks (0.32, 3.85, 57.42 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 91 + HA LEU 72 OK 98 98 100 100 3.6-4.1 8990=97, 9002/2.9=72...(26) Violated in 0 structures by 0.00 A. Peak 8539 from cnoeabs.peaks (0.95, 3.85, 57.42 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.78: QG2 ILE 91 + HA LEU 72 OK 78 78 100 100 3.9-4.5 3.3/8990=77, 8580/3.6=75...(28) QD1 LEU 29 - HA LEU 72 far 0 95 0 - 9.4-11.4 HB2 LEU 108 - HA LEU 72 far 0 83 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8541 from cnoeabs.peaks (0.32, 0.76, 26.47 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + QD1 LEU 72 OK 100 100 100 100 3.1-3.9 8542/2.1=70, 8977=47...(32) QD1 ILE 91 - QD1 LEU 108 far 0 89 0 - 4.6-5.5 QD2 LEU 42 - QD1 LEU 108 far 0 80 0 - 9.6-11.1 QD2 LEU 42 - QD1 LEU 72 far 0 95 0 - 9.9-11.5 Violated in 1 structures by 0.01 A. Peak 8542 from cnoeabs.peaks (0.32, 0.76, 22.25 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + QD2 LEU 72 OK 100 100 100 100 3.7-4.4 8541/2.1=65, 8615=64...(25) QD1 ILE 91 - QD2 LEU 95 far 0 45 0 - 4.6-7.0 QD2 LEU 42 - QD2 LEU 95 far 0 39 0 - 7.7-9.0 QD2 LEU 42 - QD2 LEU 72 far 0 95 0 - 8.7-10.6 Violated in 20 structures by 0.66 A. Peak 8545 from cnoeabs.peaks (7.82, 0.76, 26.47 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.98: H GLY 94 + QD1 LEU 72 OK 98 100 100 98 3.3-4.7 3.0/9258=56, 8546/2.1=55...(15) H THR 110 - QD1 LEU 108 far 0 86 0 - 5.7-6.8 H GLY 94 - QD1 LEU 108 far 0 88 0 - 6.1-7.4 Violated in 16 structures by 0.27 A. Peak 8546 from cnoeabs.peaks (7.82, 0.76, 22.25 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: H GLY 94 + QD2 LEU 72 OK 100 100 100 100 3.6-4.5 8545/2.1=73...(18) H GLY 94 + QD2 LEU 95 OK 24 44 55 97 3.3-6.7 7096/9035=55...(21) H LEU 26 - QD2 LEU 95 far 0 40 0 - 7.9-10.7 H TYR 27 - QD2 LEU 95 far 0 44 0 - 9.0-11.2 H THR 110 - QD2 LEU 95 far 0 43 0 - 9.9-11.7 Violated in 4 structures by 0.03 A. Peak 8549 from cnoeabs.peaks (6.91, 2.12, 30.80 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 112 + HB VAL 73 OK 92 92 100 100 3.4-4.7 8553/2.1=98, 8551/2.1=88...(16) Violated in 0 structures by 0.00 A. Peak 8550 from cnoeabs.peaks (6.80, 2.12, 30.80 ppm; 4.94 A): 2 out of 4 assignments used, quality = 1.00: QE TYR 112 + HB VAL 73 OK 95 95 100 100 1.9-3.1 2.2/8549=74, ~8553=70...(17) H LYS 76 + HB VAL 73 OK 94 100 95 99 5.5-5.9 6802/3.0=77...(8) HZ2 TRP 88 - HB VAL 73 far 0 63 0 - 6.6-7.7 QD PHE 67 - HB VAL 73 far 0 71 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 8551 from cnoeabs.peaks (6.90, 0.11, 19.31 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.67: QD TYR 112 + QG1 VAL 73 OK 67 68 100 99 3.3-4.0 8553/2.1=71, 2.2/8552=48...(19) Violated in 11 structures by 0.06 A. Peak 8552 from cnoeabs.peaks (6.80, 0.11, 19.31 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.94: QE TYR 112 + QG1 VAL 73 OK 90 90 100 99 2.7-3.0 2.2/8551=69, ~8553=44...(19) HZ2 TRP 88 + QG1 VAL 73 OK 38 71 55 97 4.4-5.2 8554/2.1=62, ~8556=38...(18) H LYS 76 - QG1 VAL 73 far 10 99 10 - 4.7-4.9 QD PHE 67 - QG1 VAL 73 far 0 78 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8553 from cnoeabs.peaks (6.91, 0.76, 23.82 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.91: QD TYR 112 + QG2 VAL 73 OK 91 92 100 99 2.1-3.2 8551/2.1=56...(20) HE21 GLN 111 - QG2 VAL 73 far 0 60 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 8554 from cnoeabs.peaks (6.80, 0.76, 23.82 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.94: QE TYR 112 + QG2 VAL 73 OK 82 83 100 100 2.4-2.9 2.2/8553=73, 8552/2.1=47...(17) HZ2 TRP 88 + QG2 VAL 73 OK 68 81 90 94 3.7-4.9 2.5/8556=61, 4.3/8555=41...(13) H LYS 76 - QG2 VAL 73 far 0 96 0 - 5.3-5.5 QD PHE 67 - QG2 VAL 73 far 0 87 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 8555 from cnoeabs.peaks (6.53, 0.76, 23.82 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 88 + QG2 VAL 73 OK 99 100 100 99 2.0-2.7 2.4/8556=60...(14) Violated in 0 structures by 0.00 A. Peak 8556 from cnoeabs.peaks (6.43, 0.76, 23.82 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 88 + QG2 VAL 73 OK 99 100 100 99 2.2-3.5 2.4/8555=70, 2.5/8554=65...(12) Violated in 0 structures by 0.00 A. Peak 8557 from cnoeabs.peaks (7.34, 3.40, 23.80 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8558 from cnoeabs.peaks (8.34, 3.40, 66.33 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + HA THR 74 OK 100 100 100 100 1.9-3.0 8692=99, 6834/8681=52...(17) Violated in 0 structures by 0.00 A. Peak 8559 from cnoeabs.peaks (7.35, 3.40, 66.33 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.98: H GLY 77 + HA THR 74 OK 98 98 100 100 3.1-3.5 8681=96, 6836/8692=76...(12) H GLU 81 - HA THR 74 far 0 81 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 8560 from cnoeabs.peaks (6.77, 3.40, 66.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.81: H LYS 76 + HA THR 74 OK 81 81 100 100 4.1-4.4 6799/3.6=72, 6804=72...(9) QE TYR 112 - HA THR 74 far 9 95 10 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 8561 from cnoeabs.peaks (8.34, 0.11, 19.31 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + QG1 VAL 73 OK 100 100 100 100 3.3-3.7 8703=97, 3.0/8570=67...(14) Violated in 0 structures by 0.00 A. Peak 8562 from cnoeabs.peaks (8.81, 0.11, 19.31 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: H LEU 79 + QG1 VAL 73 OK 100 100 100 100 2.4-2.8 8713=97, 2.8/8715=60...(12) Violated in 0 structures by 0.00 A. Peak 8563 from cnoeabs.peaks (10.67, 0.11, 19.31 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8566 from cnoeabs.peaks (4.30, 0.11, 19.31 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.94: HA3 GLY 78 + QG1 VAL 73 OK 78 78 100 100 2.6-4.1 1.8/8570=88, 3.0/8561=61...(12) HA TYR 70 + QG1 VAL 73 OK 73 76 100 97 3.3-3.8 8574/2.1=41, ~8481=34...(14) HA PRO 118 - QG1 VAL 73 far 0 81 0 - 8.6-10.4 HA ARG 89 - QG1 VAL 73 far 0 99 0 - 9.9-10.5 HA LEU 95 - QG1 VAL 73 far 0 57 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 8567 from cnoeabs.peaks (4.18, 0.11, 19.31 ppm; 4.61 A): 1 out of 7 assignments used, quality = 0.97: HG1 THR 74 + QG1 VAL 73 OK 97 97 100 100 4.3-4.7 8610/6778=80...(13) HA GLU 120 - QG1 VAL 73 far 9 89 10 - 5.0-7.2 HA TRP 88 - QG1 VAL 73 far 0 97 0 - 5.9-6.6 HA LYS 76 - QG1 VAL 73 far 0 63 0 - 6.6-6.9 HA CYS 121 - QG1 VAL 73 far 0 99 0 - 7.6-9.2 HA PHE 67 - QG1 VAL 73 far 0 93 0 - 8.2-8.6 HA3 GLY 125 - QG1 VAL 73 far 0 68 0 - 8.9-10.6 Violated in 4 structures by 0.00 A. Peak 8569 from cnoeabs.peaks (3.40, 0.11, 19.31 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HA THR 74 + QG1 VAL 73 OK 100 100 100 100 3.0-3.3 8604=90, 3.0/6778=71...(25) HB3 TYR 112 + QG1 VAL 73 OK 29 97 30 99 4.5-5.6 2.7/8551=74, ~8553=48...(15) Violated in 0 structures by 0.00 A. Peak 8570 from cnoeabs.peaks (3.10, 0.11, 19.31 ppm; 3.22 A): 2 out of 6 assignments used, quality = 0.95: HA LEU 79 + QG1 VAL 73 OK 83 85 100 98 1.8-1.9 8715=63, 2.8/8713=47...(17) HA2 GLY 78 + QG1 VAL 73 OK 67 71 100 95 2.5-3.9 1.8/8566=42, 3.0/8561=41...(12) HA VAL 80 - QG1 VAL 73 far 0 57 0 - 5.7-5.9 HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 7.5-9.6 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 8.4-9.5 HA TYR 119 - QG1 VAL 73 far 0 76 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 8571 from cnoeabs.peaks (4.08, 2.12, 30.80 ppm; 5.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 8573 from cnoeabs.peaks (3.99, 0.76, 23.82 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 69 + QG2 VAL 73 OK 99 99 100 100 2.8-3.3 2037/8595=88...(15) HA MET 113 - QG2 VAL 73 far 0 99 0 - 6.5-8.2 HA GLU 75 - QG2 VAL 73 far 0 93 0 - 7.5-7.6 HA GLU 81 - QG2 VAL 73 far 0 57 0 - 7.7-8.4 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 7.9-10.5 HB THR 107 - QG2 VAL 73 far 0 71 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 8574 from cnoeabs.peaks (4.30, 0.76, 23.82 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.82: HA TYR 70 + QG2 VAL 73 OK 76 76 100 100 3.4-3.8 2.9/8481=72...(13) HA3 GLY 78 + QG2 VAL 73 OK 27 78 35 100 5.3-6.5 8566/2.1=82, ~8570=71...(10) HA LEU 95 - QG2 VAL 73 far 0 57 0 - 7.6-9.7 HA ARG 89 - QG2 VAL 73 far 0 99 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8582 from cnoeabs.peaks (0.33, 3.19, 65.90 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA VAL 73 OK 100 100 100 100 1.9-2.4 8985=99, 8593/2161=55...(40) Violated in 0 structures by 0.00 A. Peak 8583 from cnoeabs.peaks (0.42, 3.19, 65.90 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HA VAL 73 OK 100 100 100 100 1.7-1.9 8804=99, 8585/2174=59...(40) QD2 LEU 132 - HA VAL 73 far 0 85 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8584 from cnoeabs.peaks (1.18, 3.19, 65.90 ppm; 4.54 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 72 + HA VAL 73 OK 98 98 100 100 3.9-4.5 6759/3.0=80...(28) HG2 LYS 76 + HA VAL 73 OK 92 97 95 100 3.1-5.7 3.0/2164=67...(16) QD1 LEU 69 - HA VAL 73 far 5 98 5 - 5.4-6.0 QG2 THR 92 - HA VAL 73 far 0 81 0 - 7.5-8.3 HB3 LEU 108 - HA VAL 73 far 0 97 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 8585 from cnoeabs.peaks (0.42, 0.11, 19.31 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 82 + QG1 VAL 73 OK 100 100 100 100 1.8-2.6 8797=92, 8594/2.1=53...(39) QD2 LEU 132 - QG1 VAL 73 far 0 78 0 - 5.6-6.7 HG3 LYS 123 - QG1 VAL 73 far 0 63 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 8586 from cnoeabs.peaks (0.31, 0.11, 19.31 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.90: QD1 ILE 91 + QG1 VAL 73 OK 90 90 100 100 3.8-4.1 8593/2.1=82, 8978=74...(35) QD2 LEU 42 - QG1 VAL 73 far 0 100 0 - 7.2-8.3 Violated in 20 structures by 0.15 A. Peak 8587 from cnoeabs.peaks (0.63, 0.11, 19.31 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + QG1 VAL 73 OK 98 99 100 99 3.4-4.1 3.8/8715=53, 3.1/8591=53...(21) QD1 LEU 126 + QG1 VAL 73 OK 87 97 90 100 3.4-5.1 10249=83, 9493/8604=41...(13) QD2 LEU 64 - QG1 VAL 73 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 8588 from cnoeabs.peaks (0.97, 0.11, 19.31 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.83: QD1 LEU 116 + QG1 VAL 73 OK 83 85 100 98 4.6-5.6 10227/2.1=75...(11) HG12 ILE 136 - QG1 VAL 73 far 0 83 0 - 8.0-9.1 QD1 LEU 29 - QG1 VAL 73 far 0 98 0 - 9.1-10.8 Violated in 9 structures by 0.09 A. Peak 8589 from cnoeabs.peaks (1.17, 0.11, 19.31 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.25: HG2 LYS 76 + QG1 VAL 73 OK 25 100 25 100 4.9-6.9 11055/8585=63...(22) QD1 LEU 69 - QG1 VAL 73 far 10 100 10 - 4.9-5.6 HB2 LEU 72 - QG1 VAL 73 far 0 100 0 - 5.6-6.2 HB3 LEU 108 - QG1 VAL 73 far 0 89 0 - 6.5-7.5 QG2 THR 92 - QG1 VAL 73 far 0 92 0 - 7.6-8.1 QD1 LEU 26 - QG1 VAL 73 far 0 97 0 - 9.9-10.8 Violated in 20 structures by 1.09 A. Peak 8590 from cnoeabs.peaks (1.38, 0.11, 19.31 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.97: HB VAL 82 + QG1 VAL 73 OK 97 97 100 100 2.8-3.3 2.1/8585=93...(32) HB2 LEU 69 - QG1 VAL 73 far 5 100 5 - 5.0-6.9 HB2 ARG 109 - QG1 VAL 73 far 0 100 0 - 6.0-8.7 HG LEU 116 - QG1 VAL 73 far 0 81 0 - 6.6-7.9 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 8591 from cnoeabs.peaks (1.53, 0.11, 19.31 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.91: HB3 LEU 79 + QG1 VAL 73 OK 88 89 100 100 2.1-3.9 3.0/8715=78, 3.6/8562=68...(23) HG3 LYS 76 + QG1 VAL 73 OK 25 99 25 100 5.0-6.9 11568/8585=81...(22) HD2 LYS 76 - QG1 VAL 73 far 5 100 5 - 4.9-7.4 QB ALA 135 - QG1 VAL 73 far 0 97 0 - 6.6-7.1 HG3 LYS 85 - QG1 VAL 73 far 0 95 0 - 6.8-7.8 HB2 LYS 123 - QG1 VAL 73 far 0 89 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 8592 from cnoeabs.peaks (1.85, 0.11, 19.31 ppm; 6.21 A): 3 out of 5 assignments used, quality = 1.00: HB3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 4.4-4.8 3.0/8589=97...(22) HG LEU 69 + QG1 VAL 73 OK 98 98 100 100 4.6-5.2 ~8595=99, 8597/2.1=92...(26) HB3 LEU 126 + QG1 VAL 73 OK 96 97 100 99 4.8-7.1 3.1/10249=95...(8) HB3 LYS 85 - QG1 VAL 73 far 0 97 0 - 8.1-9.9 HB3 MET 68 - QG1 VAL 73 far 0 65 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 8593 from cnoeabs.peaks (0.32, 0.76, 23.82 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + QG2 VAL 73 OK 100 100 100 100 2.4-2.8 8977=53, 8978/2.1=43...(33) QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 8594 from cnoeabs.peaks (0.43, 0.76, 23.82 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 82 + QG2 VAL 73 OK 99 99 100 100 1.9-2.8 8797/2.1=71...(37) QD2 LEU 132 - QG2 VAL 73 far 0 57 0 - 6.7-7.8 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8595 from cnoeabs.peaks (1.17, 0.76, 23.82 ppm; 2.68 A): 1 out of 6 assignments used, quality = 0.98: QD1 LEU 69 + QG2 VAL 73 OK 98 100 100 99 2.8-3.4 8473=41, 2.1/8597=33...(29) HB2 LEU 72 - QG2 VAL 73 far 0 100 0 - 3.8-4.4 HB3 LEU 108 - QG2 VAL 73 far 0 89 0 - 4.5-5.6 HG2 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.5-6.8 QG2 THR 92 - QG2 VAL 73 far 0 92 0 - 5.5-6.0 QD1 LEU 26 - QG2 VAL 73 far 0 97 0 - 8.6-9.8 Violated in 20 structures by 0.56 A. Peak 8596 from cnoeabs.peaks (1.41, 0.76, 23.82 ppm; 3.85 A): 2 out of 4 assignments used, quality = 0.96: HG12 ILE 91 + QG2 VAL 73 OK 89 89 100 100 2.9-4.3 2.1/8593=88, 10649=44...(28) HB2 LEU 69 + QG2 VAL 73 OK 67 71 95 100 3.4-4.9 3.2/8595=75, 3.0/8597=59...(19) HB2 ARG 109 - QG2 VAL 73 far 0 63 0 - 5.6-8.2 HG LEU 116 - QG2 VAL 73 far 0 99 0 - 5.8-7.4 Violated in 4 structures by 0.00 A. Peak 8597 from cnoeabs.peaks (1.86, 0.76, 23.82 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 69 + QG2 VAL 73 OK 100 100 100 100 2.4-3.0 2.1/8595=92, 3.7/8573=40...(21) HB3 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.8-5.5 HB3 LEU 126 - QG2 VAL 73 far 0 81 0 - 7.4-9.6 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 8.2-10.5 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 8.7-9.5 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8603 from cnoeabs.peaks (0.63, 3.40, 66.33 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HA THR 74 OK 100 100 100 100 1.9-3.2 9493=99, 9492/3.0=64...(27) QD2 LEU 79 - HA THR 74 far 0 93 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 8604 from cnoeabs.peaks (0.11, 3.40, 66.33 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + HA THR 74 OK 100 100 100 100 3.0-3.3 8569=78, 6778/3.0=74...(25) Violated in 0 structures by 0.00 A. Peak 8605 from cnoeabs.peaks (0.64, 3.71, 68.35 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HB THR 74 OK 100 100 100 100 1.8-3.0 9492=100, 9493/3.0=68...(22) QD2 LEU 79 - HB THR 74 far 0 83 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 8607 from cnoeabs.peaks (3.08, 3.40, 66.33 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 78 + HA THR 74 OK 100 100 100 100 1.9-3.5 3.0/8692=83, 1.8/8609=73...(15) Violated in 0 structures by 0.00 A. Peak 8608 from cnoeabs.peaks (4.18, 3.40, 66.33 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.99: HG1 THR 74 + HA THR 74 OK 99 99 100 100 3.4-3.6 4.1=100 HA LEU 126 - HA THR 74 far 0 65 0 - 5.3-7.8 HA LYS 76 - HA THR 74 far 0 73 0 - 6.4-6.6 HA GLU 120 - HA THR 74 far 0 95 0 - 6.5-7.8 HA CYS 121 - HA THR 74 far 0 97 0 - 8.3-10.7 HA3 GLY 125 - HA THR 74 far 0 78 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 8609 from cnoeabs.peaks (4.30, 3.40, 66.33 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.87: HA3 GLY 78 + HA THR 74 OK 87 87 100 100 1.8-3.7 3.0/8692=87, 1.8/8607=83...(15) HA TYR 70 - HA THR 74 far 0 65 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 8614 from cnoeabs.peaks (0.09, 0.78, 22.22 ppm; 4.31 A): 3 out of 5 assignments used, quality = 0.97: QG1 VAL 73 + QG2 THR 74 OK 85 85 100 100 2.2-2.7 3.2/9956=61, 4.4/2196=59...(23) QG1 VAL 73 + QD1 LEU 79 OK 69 69 100 100 2.0-4.2 8797/8616=70...(27) QG1 VAL 73 + QD2 LEU 126 OK 27 73 40 93 3.8-6.8 10249/2.1=77...(9) QG1 VAL 73 - QG1 VAL 80 far 0 44 0 - 6.3-6.5 QG1 VAL 73 - QD2 LEU 95 far 0 47 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 8618 from cnoeabs.peaks (4.19, 0.78, 22.22 ppm; 3.21 A): 1 out of 24 assignments used, quality = 0.76: HG1 THR 74 + QG2 THR 74 OK 76 76 100 100 2.3-2.7 3.0=100 HA CYS 121 - QD2 LEU 126 poor 18 90 20 - 3.1-7.5 HA GLU 120 - QD2 LEU 126 poor 14 48 30 - 2.1-7.2 HA GLU 120 - QG2 THR 74 poor 12 57 65 31 3.4-4.8 2.9/9438=10, 3.6/9450=8...(8) HA LEU 64 - QD2 LEU 95 poor 11 42 25 - 3.4-5.9 HG1 THR 74 - QD2 LEU 126 far 0 65 0 - 4.8-7.0 HA LYS 93 - QD2 LEU 95 far 0 37 0 - 5.3-7.1 HA ALA 134 - QG1 VAL 80 far 0 47 0 - 5.8-6.9 HA CYS 121 - QG2 THR 74 far 0 99 0 - 5.9-7.8 HA TRP 88 - QD1 LEU 79 far 0 60 0 - 5.9-8.4 HA PHE 67 - QD2 LEU 95 far 0 63 0 - 5.9-6.9 HA GLU 120 - QD1 LEU 79 far 0 44 0 - 6.0-9.2 HA TRP 88 - QD2 LEU 95 far 0 41 0 - 6.4-9.3 HA PHE 67 - QG2 THR 74 far 0 100 0 - 7.0-7.3 HG1 THR 74 - QD1 LEU 79 far 0 60 0 - 7.4-9.5 HG1 THR 74 - QD2 LEU 95 far 0 41 0 - 7.8-10.3 HA ALA 134 - QD1 LEU 79 far 0 73 0 - 7.9-10.7 HA CYS 121 - QD1 LEU 79 far 0 85 0 - 8.6-10.6 HA CYS 121 - QG1 VAL 80 far 0 57 0 - 8.8-10.1 HA PHE 38 - QG2 THR 74 far 0 73 0 - 9.0-10.9 HA GLU 120 - QG1 VAL 80 far 0 27 0 - 9.1-11.4 HA TRP 88 - QG2 THR 74 far 0 76 0 - 9.2-9.8 HA PHE 67 - QD1 LEU 79 far 0 88 0 - 9.4-12.3 HA PHE 67 - QD2 LEU 126 far 0 92 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 8619 from cnoeabs.peaks (4.18, 3.71, 68.35 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.99: HG1 THR 74 + HB THR 74 OK 99 99 100 100 2.8-2.9 2.8=100 HA LEU 126 - HB THR 74 far 0 65 0 - 5.1-7.9 HA GLU 120 - HB THR 74 far 0 95 0 - 5.5-7.5 HA3 GLY 125 - HB THR 74 far 0 78 0 - 7.7-9.9 HA LYS 76 - HB THR 74 far 0 73 0 - 7.7-8.0 HA CYS 121 - HB THR 74 far 0 97 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 8629 from cnoeabs.peaks (1.15, 2.12, 28.78 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.99: HG2 LYS 76 + HB2 GLU 75 OK 96 96 100 100 4.1-5.5 8636/1.8=89...(19) HB2 LEU 72 + HB2 GLU 75 OK 70 93 75 100 4.7-6.6 3.1/8630=79, 3.0/2113=78...(32) QD1 LEU 69 - HB2 GLU 75 far 0 93 0 - 8.1-9.9 Violated in 3 structures by 0.03 A. Peak 8630 from cnoeabs.peaks (0.76, 2.12, 28.78 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 72 + HB2 GLU 75 OK 95 100 95 100 3.2-7.2 8637/1.8=80...(22) QD2 LEU 72 + HB2 GLU 75 OK 84 99 85 100 4.2-5.4 11608=81, ~8637=53...(25) QG2 THR 74 - HB2 GLU 75 far 0 63 0 - 5.4-6.7 QG2 VAL 73 - HB2 GLU 75 far 0 100 0 - 6.3-7.9 QD2 LEU 95 - HB2 GLU 75 far 0 78 0 - 7.4-11.3 QG2 THR 74 - HG3 PRO 118 far 0 38 0 - 8.5-11.7 QD1 LEU 79 - HG3 PRO 118 far 0 41 0 - 8.9-11.4 QD1 LEU 79 - HB2 GLU 75 far 0 68 0 - 9.2-11.4 QD2 LEU 108 - HB2 GLU 75 far 0 71 0 - 9.7-12.0 QD1 LEU 108 - HB2 GLU 75 far 0 98 0 - 9.8-12.5 Violated in 1 structures by 0.03 A. Peak 8631 from cnoeabs.peaks (0.57, 2.12, 28.78 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.94: QG1 VAL 71 + HB2 GLU 75 OK 94 95 100 100 2.8-4.2 8638/1.8=74...(17) QD1 LEU 66 - HG3 PRO 118 far 0 69 0 - 8.4-10.2 QD1 LEU 132 - HG3 PRO 118 far 0 56 0 - 8.6-11.2 Violated in 1 structures by 0.00 A. Peak 8632 from cnoeabs.peaks (0.57, 2.20, 36.56 ppm; 3.50 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 71 - HG2 GLU 75 far 0 99 0 - 4.9-5.6 Violated in 20 structures by 1.72 A. Peak 8633 from cnoeabs.peaks (0.76, 2.20, 36.56 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.94: QD1 LEU 72 + HG2 GLU 75 OK 94 99 95 100 3.2-6.2 8637/2227=64...(19) QD2 LEU 72 - HG2 GLU 75 far 5 100 5 - 4.0-5.9 QG2 VAL 73 - HG2 GLU 75 far 0 98 0 - 6.4-7.1 QG2 THR 74 - HG2 GLU 75 far 0 85 0 - 6.7-7.1 QD2 LEU 126 - HG2 GLU 75 far 0 68 0 - 6.9-9.7 QD2 LEU 95 - HG2 GLU 75 far 0 95 0 - 8.3-10.9 QD1 LEU 79 - HG2 GLU 75 far 0 89 0 - 9.1-11.5 Violated in 1 structures by 0.09 A. Peak 8634 from cnoeabs.peaks (1.15, 2.20, 36.56 ppm; 5.61 A): 2 out of 3 assignments used, quality = 0.98: HG2 LYS 76 + HG2 GLU 75 OK 89 89 100 100 2.0-3.5 8636/2227=86...(14) HB2 LEU 72 + HG2 GLU 75 OK 85 85 100 100 4.9-5.3 3.0/8645=94, 3.1/8633=92...(32) QD1 LEU 69 - HG2 GLU 75 far 0 85 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (1.53, 2.20, 36.56 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 76 + HG2 GLU 75 OK 100 100 100 100 3.7-4.6 2285/8646=58...(22) HD2 LYS 76 + HG2 GLU 75 OK 100 100 100 100 1.9-4.4 2296/8646=64...(23) HG3 LYS 85 - HG2 GLU 75 far 0 99 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (1.15, 1.98, 28.78 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.92: HG2 LYS 76 + HB3 GLU 75 OK 92 92 100 100 4.4-5.2 8629/1.8=80...(18) HB2 LEU 72 - HB3 GLU 75 far 13 89 15 - 4.8-6.7 QD1 LEU 69 - HB3 GLU 75 far 0 89 0 - 8.4-9.8 Violated in 7 structures by 0.03 A. Peak 8637 from cnoeabs.peaks (0.75, 1.98, 28.78 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 72 + HB3 GLU 75 OK 92 97 95 100 3.4-6.5 8630/1.8=66...(23) QD2 LEU 72 - HB3 GLU 75 poor 19 93 20 - 4.2-5.8 QG2 VAL 73 - HB3 GLU 75 far 0 99 0 - 6.4-7.8 Violated in 17 structures by 0.37 A. Peak 8638 from cnoeabs.peaks (0.57, 1.98, 28.78 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 71 + HB3 GLU 75 OK 99 99 100 100 2.7-4.1 8631/1.8=81...(11) Violated in 0 structures by 0.00 A. Peak 8639 from cnoeabs.peaks (0.33, 1.98, 28.78 ppm; 4.97 A): 0 out of 1 assignment used, quality = 0.00: QD1 ILE 91 - HB3 GLU 75 far 15 99 15 - 5.3-6.7 Violated in 20 structures by 1.19 A. Peak 8640 from cnoeabs.peaks (3.84, 2.29, 36.56 ppm; 4.21 A): 2 out of 10 assignments used, quality = 0.97: HA LEU 72 + HG3 GLU 75 OK 96 96 100 100 1.7-2.0 8645/1.8=79...(17) HB2 SER 127 + HG2 GLU 131 OK 22 67 35 94 3.8-8.2 10288/1.8=50...(8) HB2 SER 127 - HG2 GLU 120 far 4 79 5 - 4.0-10.8 HD2 PRO 118 - HG2 GLU 120 far 0 77 0 - 5.2-8.8 HA LEU 72 - HG2 GLU 90 far 0 34 0 - 7.2-9.2 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.2-9.8 HA MET 68 - HG3 GLU 75 far 0 100 0 - 7.6-8.5 HA LEU 66 - HG2 GLU 120 far 0 71 0 - 9.5-14.3 HA LEU 72 - HG2 GLU 120 far 0 73 0 - 9.6-14.0 HA THR 110 - HG2 GLU 120 far 0 52 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (1.16, 2.29, 36.56 ppm; 4.78 A): 2 out of 9 assignments used, quality = 1.00: HG2 LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.0-3.0 8636/2222=73...(24) HB2 LEU 72 + HG3 GLU 75 OK 100 100 100 100 3.3-3.9 3.0/8640=61, 3.1/8642=61...(35) HG2 LYS 76 - HG2 GLU 90 far 6 39 15 - 5.0-7.5 HB2 LEU 72 - HG2 GLU 90 far 0 38 0 - 6.0-7.6 QG2 THR 92 - HG2 GLU 90 far 0 36 0 - 6.3-8.0 QD1 LEU 69 - HG3 GLU 75 far 0 100 0 - 7.5-8.0 QD1 LEU 69 - HG2 GLU 120 far 0 80 0 - 8.0-12.4 QD1 LEU 69 - HG2 GLU 90 far 0 38 0 - 8.4-9.5 QG2 THR 92 - HG3 GLU 75 far 0 98 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8642 from cnoeabs.peaks (0.73, 2.29, 36.56 ppm; 3.47 A): 2 out of 21 assignments used, quality = 0.77: QD1 LEU 72 + HG3 GLU 75 OK 69 73 95 99 2.1-5.3 8630/2214=44...(18) QD2 LEU 72 + HG3 GLU 75 OK 28 63 45 98 3.3-4.5 ~8633=37, ~8633=33...(19) QD2 LEU 87 - HG2 GLU 90 poor 13 23 55 - 2.9-4.6 QD1 LEU 87 - HG2 GLU 90 poor 5 22 25 - 3.5-6.4 QD1 LEU 72 - HG2 GLU 90 far 0 23 0 - 4.6-7.1 QD2 LEU 87 - HG3 GLU 75 far 0 73 0 - 5.0-7.7 QD1 LEU 87 - HG3 GLU 75 far 0 71 0 - 5.0-6.1 QG2 VAL 73 - HG3 GLU 75 far 0 78 0 - 5.3-6.0 QG2 VAL 73 - HG2 GLU 120 far 0 56 0 - 5.7-8.7 QD1 ILE 136 - HG2 GLU 131 far 0 45 0 - 5.9-9.1 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 6.9-9.3 QG2 VAL 73 - HG2 GLU 90 far 0 25 0 - 7.4-8.8 QD1 ILE 136 - HG2 GLU 120 far 0 54 0 - 7.6-11.2 QD2 LEU 108 - HG2 GLU 90 far 0 38 0 - 8.1-10.4 QD2 LEU 108 - HG3 GLU 75 far 0 100 0 - 8.8-10.7 QD1 LEU 108 - HG3 GLU 75 far 0 95 0 - 8.9-10.3 QD1 LEU 87 - HG2 GLU 131 far 0 41 0 - 9.1-14.1 QD2 LEU 72 - HG2 GLU 120 far 0 44 0 - 9.3-13.2 QD1 LEU 87 - HG2 GLU 120 far 0 50 0 - 9.4-12.0 QD1 LEU 72 - HG2 GLU 120 far 0 52 0 - 9.9-13.7 QD2 LEU 87 - HG2 GLU 120 far 0 52 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 8643 from cnoeabs.peaks (0.57, 2.29, 36.56 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.77: QG1 VAL 71 + HG3 GLU 75 OK 77 99 80 98 3.9-4.5 8512=69, 8631/2214=42...(12) QD1 LEU 132 - HG2 GLU 131 far 0 60 0 - 4.9-8.1 QD1 LEU 132 - HG2 GLU 120 far 0 71 0 - 5.2-9.0 QG1 VAL 71 - HG2 GLU 120 far 0 77 0 - 8.0-12.0 QD1 LEU 66 - HG2 GLU 120 far 0 80 0 - 8.6-12.1 QG1 VAL 71 - HG2 GLU 90 far 0 37 0 - 8.8-10.8 Violated in 20 structures by 0.74 A. Peak 8644 from cnoeabs.peaks (0.31, 2.29, 36.56 ppm; 4.91 A): 2 out of 5 assignments used, quality = 0.98: QD1 ILE 91 + HG3 GLU 75 OK 97 97 100 100 3.6-4.3 8994/2237=62...(18) QD1 ILE 91 + HG2 GLU 90 OK 35 35 100 99 4.0-5.2 10077/3.0=56...(14) QD2 LEU 42 - HG2 GLU 120 far 0 79 0 - 7.0-10.6 HG2 LYS 123 - HG2 GLU 120 far 0 46 0 - 8.0-10.4 QD1 ILE 91 - HG2 GLU 120 far 0 75 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.85, 2.20, 36.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 72 + HG2 GLU 75 OK 100 100 100 100 3.3-3.6 2216/2227=65...(13) HA MET 68 - HG2 GLU 75 far 0 99 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8646 from cnoeabs.peaks (4.15, 2.20, 36.56 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 76 + HG2 GLU 75 OK 99 100 100 99 2.8-3.1 3.0/2230=59, ~2237=41...(14) HG1 THR 74 - HG2 GLU 75 far 0 85 0 - 5.5-6.3 HA TRP 88 - HG2 GLU 75 far 0 85 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 8647 from cnoeabs.peaks (4.16, 2.12, 28.78 ppm; 4.25 A): 1 out of 6 assignments used, quality = 0.81: HG1 THR 74 + HB2 GLU 75 OK 81 95 100 85 3.6-5.0 8628/6795=64...(6) HA LYS 76 - HB2 GLU 75 poor 20 100 20 - 4.7-5.6 HA GLU 120 - HG3 PRO 118 far 0 70 0 - 7.4-9.3 HA CYS 121 - HG3 PRO 118 far 0 36 0 - 8.5-10.1 HB2 SER 44 - HG3 PRO 118 far 0 71 0 - 9.9-11.5 HA LEU 126 - HB2 GLU 75 far 0 99 0 - 10.0-13.0 Violated in 4 structures by 0.13 A. Peak 8652 from cnoeabs.peaks (0.71, 4.15, 54.47 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HA LYS 76 OK 99 99 100 100 3.1-3.9 8903=73, 10772/2.9=61...(36) QD2 LEU 87 + HA LYS 76 OK 25 99 25 100 3.0-5.5 2.1/8903=60...(35) Violated in 0 structures by 0.00 A. Peak 8653 from cnoeabs.peaks (0.41, 4.15, 54.47 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.94: QG2 VAL 82 + HA LYS 76 OK 94 99 95 100 4.3-5.5 8821=98, 8801/2.9=81...(25) Violated in 16 structures by 0.31 A. Peak 8654 from cnoeabs.peaks (0.73, 1.46, 31.92 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 87 + HB2 LYS 76 OK 89 89 100 100 2.0-3.8 2.1/11145=67, 11146=57...(44) QD1 LEU 87 + HB2 LYS 76 OK 87 87 100 100 1.6-1.9 11145=70, 2.1/11146=53...(45) QG2 VAL 73 - HB2 LYS 76 far 0 60 0 - 6.0-6.7 QD1 LEU 108 - HB2 LYS 76 far 0 83 0 - 8.7-10.4 QD2 LEU 108 - HB2 LYS 76 far 0 100 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (0.41, 1.46, 31.92 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LYS 76 OK 99 99 100 100 2.7-4.0 8801/1.8=92...(22) HG3 LYS 123 + HB3 LYS 123 OK 57 57 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 8657 from cnoeabs.peaks (0.41, 1.86, 31.92 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 82 + HB3 LYS 76 OK 99 99 100 100 1.9-3.0 8655/1.8=85...(26) QG2 VAL 82 - HB3 LYS 85 far 7 67 10 - 4.6-6.7 QG2 VAL 82 - HB2 LYS 93 far 0 71 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8658 from cnoeabs.peaks (0.32, 1.16, 24.82 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 91 + HG2 LYS 76 OK 99 99 100 100 2.2-4.5 8979=79, 8661/1.8=62...(27) QD2 LEU 42 - QD1 LEU 26 poor 19 55 60 60 3.9-6.1 10573/2.1=18...(8) Violated in 1 structures by 0.04 A. Peak 8660 from cnoeabs.peaks (0.73, 1.53, 24.82 ppm; 3.79 A): 3 out of 11 assignments used, quality = 0.96: QD1 LEU 87 + HG3 LYS 76 OK 76 76 100 100 2.0-3.5 8798/11568=52...(44) QD2 LEU 87 + HG3 LYS 76 OK 66 78 85 100 2.2-4.9 ~10772=33, ~11145=32...(41) QD1 LEU 72 + HG3 LYS 76 OK 47 68 80 86 4.0-5.9 8648/2284=44...(14) QG2 VAL 73 - HG3 LYS 76 far 4 73 5 - 4.7-6.7 QD1 LEU 72 - HG2 LYS 93 far 0 61 0 - 5.0-8.6 QD1 LEU 108 - HG3 LYS 76 far 0 92 0 - 7.1-9.5 QD2 LEU 108 - HG3 LYS 76 far 0 100 0 - 7.7-10.4 QD1 LEU 108 - HG2 LYS 93 far 0 84 0 - 7.7-8.7 QD2 LEU 108 - HG2 LYS 93 far 0 95 0 - 8.1-9.7 QD2 LEU 87 - HG2 LYS 93 far 0 70 0 - 9.1-11.3 QG2 VAL 73 - HG2 LYS 93 far 0 66 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (0.32, 1.53, 24.82 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HG3 LYS 76 OK 100 100 100 100 1.8-4.0 8979/1.8=97, 8666/3.0=72...(19) QD1 ILE 91 - HG2 LYS 93 far 0 95 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 8662 from cnoeabs.peaks (0.71, 1.53, 27.80 ppm; 3.38 A): 2 out of 4 assignments used, quality = 0.90: QD1 LEU 87 + HD2 LYS 76 OK 84 99 85 100 2.3-4.6 8665/1.8=44...(33) QD2 LEU 87 + HD2 LYS 76 OK 39 99 40 99 1.9-4.9 11146/3.5=31...(30) QD2 LEU 108 - HG3 PRO 57 far 0 67 0 - 5.0-8.5 QD2 LEU 108 - HD2 LYS 76 far 0 92 0 - 8.6-11.9 Violated in 7 structures by 0.03 A. Peak 8663 from cnoeabs.peaks (0.32, 1.53, 27.80 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HD2 LYS 76 OK 100 100 100 100 2.3-4.7 8666/1.8=80, 8979/3.0=71...(15) QD2 LEU 42 - HG3 PRO 57 far 0 72 0 - 6.0-8.7 Violated in 19 structures by 0.32 A. Peak 8664 from cnoeabs.peaks (0.43, 1.53, 27.80 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 82 + HD2 LYS 76 OK 97 97 100 100 2.8-5.2 11568/3.0=77...(17) HG2 LYS 114 - HG3 PRO 57 far 0 68 0 - 5.4-9.4 Violated in 17 structures by 0.30 A. Peak 8665 from cnoeabs.peaks (0.71, 1.34, 27.80 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.79: QD1 LEU 87 + HD3 LYS 76 OK 65 100 65 99 1.9-5.1 8662/1.8=47...(29) QD2 LEU 87 + HD3 LYS 76 OK 39 100 40 98 1.9-5.6 11146/3.5=30, ~8662=27...(28) QD2 LEU 108 - HD3 LYS 76 far 0 81 0 - 8.5-12.4 Violated in 14 structures by 0.45 A. Peak 8666 from cnoeabs.peaks (0.32, 1.34, 27.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HD3 LYS 76 OK 99 100 100 100 3.1-4.5 8663/1.8=67, 8979/3.0=64...(15) Violated in 9 structures by 0.24 A. Peak 8684 from cnoeabs.peaks (2.14, 3.51, 44.31 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + HA2 GLY 77 OK 100 100 100 100 2.2-4.2 8769=99, 8768/1.8=97...(19) HB2 GLU 75 - HA2 GLY 77 far 0 83 0 - 7.1-8.3 HB VAL 73 - HA2 GLY 77 far 0 78 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 8685 from cnoeabs.peaks (1.73, 3.51, 44.31 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA2 GLY 77 OK 99 99 100 100 2.9-5.0 3.0/8771=68, 3.0/8769=68...(24) HB3 GLU 81 + HA2 GLY 77 OK 95 100 95 100 2.9-5.7 3.0/8771=68, 3.0/8769=68...(23) HB ILE 83 - HA2 GLY 77 far 0 81 0 - 9.6-11.4 Violated in 1 structures by 0.01 A. Peak 8686 from cnoeabs.peaks (0.65, 3.51, 44.31 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 126 + HA2 GLY 77 OK 87 87 100 100 3.4-5.7 8701/3.6=87, 8673/3.0=83...(9) QD1 ILE 83 - HA2 GLY 77 far 0 85 0 - 8.2-9.6 Violated in 2 structures by 0.02 A. Peak 8687 from cnoeabs.peaks (0.79, 3.51, 44.31 ppm; 6.42 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 126 + HA2 GLY 77 OK 100 100 100 100 2.9-7.1 2.1/10258=98, ~8673=76...(8) QG2 THR 74 + HA2 GLY 77 OK 100 100 100 100 5.8-7.1 8672/3.0=74, 8700/3.6=74...(7) QG1 VAL 80 - HA2 GLY 77 poor 20 98 20 - 6.6-8.5 QD1 LEU 79 - HA2 GLY 77 far 0 99 0 - 8.3-9.4 QD2 LEU 72 - HA2 GLY 77 far 0 68 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8688 from cnoeabs.peaks (2.13, 4.35, 44.31 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 81 + HA3 GLY 77 OK 99 99 100 100 1.9-5.9 8768=99, 1.8/8773=98...(16) HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 7.1-8.3 HB VAL 73 - HA3 GLY 77 far 0 92 0 - 8.3-8.9 Violated in 3 structures by 0.07 A. Peak 8689 from cnoeabs.peaks (1.74, 4.35, 44.31 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA3 GLY 77 OK 100 100 100 100 2.8-4.9 3.0/8768=74, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.6-4.9 3.0/8768=74, 3.0/8773=74...(22) HB ILE 83 - HA3 GLY 77 far 0 92 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 8690 from cnoeabs.peaks (2.28, 3.51, 44.31 ppm; 5.38 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLU 81 + HA2 GLY 77 OK 97 97 100 100 2.5-5.6 1.8/8769=98, 8771=94...(18) HG3 GLU 75 - HA2 GLY 77 far 0 95 0 - 7.2-7.7 HG2 GLU 120 - HA2 GLY 77 far 0 76 0 - 8.1-10.8 HG2 GLU 90 - HA2 GLY 77 far 0 100 0 - 9.5-12.9 HG3 GLU 90 - HA2 GLY 77 far 0 85 0 - 9.6-11.4 Violated in 6 structures by 0.03 A. Peak 8704 from cnoeabs.peaks (0.65, 3.08, 43.05 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 126 + HA2 GLY 78 OK 96 96 100 100 1.9-3.8 10256=92, 10253/1.8=88...(20) QD1 ILE 83 - HA2 GLY 78 far 0 71 0 - 6.3-6.9 HB3 LEU 116 - HA2 GLY 78 far 0 60 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 8705 from cnoeabs.peaks (0.78, 3.08, 43.05 ppm; 4.26 A): 2 out of 8 assignments used, quality = 1.00: QG2 THR 74 + HA2 GLY 78 OK 99 99 100 100 2.9-4.3 9954=64, 8700/3.0=57...(15) QD2 LEU 126 + HA2 GLY 78 OK 89 93 95 100 2.2-5.5 2.1/10256=86, ~10253=63...(20) QG2 VAL 73 - HA2 GLY 78 far 0 81 0 - 5.2-6.4 QD1 LEU 79 - HA2 GLY 78 far 0 100 0 - 5.5-6.3 QG1 VAL 80 - HA2 GLY 78 far 0 83 0 - 5.7-7.3 QD1 LEU 72 - HA2 GLY 78 far 0 85 0 - 8.4-9.9 QD2 LEU 72 - HA2 GLY 78 far 0 92 0 - 8.9-10.5 QD1 ILE 136 - HA2 GLY 78 far 0 83 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 8706 from cnoeabs.peaks (0.41, 3.08, 43.05 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 82 + HA2 GLY 78 OK 96 97 100 100 4.1-5.0 9979/3.0=94...(4) QD2 LEU 132 - HA2 GLY 78 far 9 95 10 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 8707 from cnoeabs.peaks (0.09, 3.08, 43.05 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + HA2 GLY 78 OK 85 85 100 100 2.5-3.9 8712/1.8=78...(13) Violated in 0 structures by 0.00 A. Peak 8708 from cnoeabs.peaks (1.70, 4.28, 43.05 ppm; 5.36 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 85 - HA3 GLY 78 far 0 100 0 - 9.0-11.5 Violated in 20 structures by 4.76 A. Peak 8709 from cnoeabs.peaks (1.86, 4.28, 43.05 ppm; 5.72 A): 2 out of 4 assignments used, quality = 0.93: HB3 LEU 126 + HA3 GLY 78 OK 90 90 100 100 2.4-5.0 3.1/10253=98, ~10256=77...(19) HB3 LYS 76 + HA3 GLY 78 OK 25 100 100 25 5.7-6.3 8592/8712=24 HG LEU 69 - HA3 GLY 78 far 0 100 0 - 9.2-11.2 HB3 LYS 85 - HA3 GLY 78 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8710 from cnoeabs.peaks (0.77, 4.28, 43.05 ppm; 4.83 A): 3 out of 8 assignments used, quality = 0.99: QG2 THR 74 + HA3 GLY 78 OK 95 95 100 100 2.7-4.6 8705/1.8=92, 8700/3.0=67...(16) QD2 LEU 126 + HA3 GLY 78 OK 83 83 100 100 2.5-5.2 2.1/10253=98, ~10256=74...(17) QG2 VAL 73 + HA3 GLY 78 OK 32 92 35 100 5.3-6.5 2.1/8712=79, ~8570=77...(10) QD1 LEU 79 - HA3 GLY 78 poor 14 97 25 58 5.6-6.2 6851/3.6=35...(3) QG1 VAL 80 - HA3 GLY 78 poor 14 68 20 - 5.5-7.3 QD1 LEU 72 - HA3 GLY 78 far 0 95 0 - 8.4-11.0 QD1 ILE 136 - HA3 GLY 78 far 0 93 0 - 8.8-10.8 QD2 LEU 72 - HA3 GLY 78 far 0 98 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 8711 from cnoeabs.peaks (0.63, 4.28, 43.05 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 126 + HA3 GLY 78 OK 97 97 100 100 1.9-3.8 10253=96, 10256/1.8=88...(17) QD2 LEU 79 - HA3 GLY 78 far 5 99 5 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 8712 from cnoeabs.peaks (0.10, 4.28, 43.05 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + HA3 GLY 78 OK 99 99 100 100 2.6-4.1 8570/1.8=98, 8561/3.0=82...(13) Violated in 0 structures by 0.00 A. Peak 8714 from cnoeabs.peaks (0.41, 3.12, 58.71 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 82 + HA LEU 79 OK 90 90 100 100 2.6-3.5 10006=84, 2.1/2364=79...(15) QD2 LEU 132 - HA LEU 79 far 0 99 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 8715 from cnoeabs.peaks (0.10, 3.12, 58.71 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + HA LEU 79 OK 98 99 100 99 1.8-1.9 8562/2.8=51...(19) Violated in 0 structures by 0.00 A. Peak 8716 from cnoeabs.peaks (7.15, 0.62, 26.93 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 117 + QD2 LEU 79 OK 99 99 100 100 2.2-4.8 2.2/9981=65...(13) QD PHE 106 - QD2 LEU 79 far 0 92 0 - 8.1-10.8 QE TYR 115 - QD2 LEU 79 far 0 99 0 - 8.3-9.8 Violated in 5 structures by 0.08 A. Peak 8717 from cnoeabs.peaks (6.92, 0.62, 26.93 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 112 + QD2 LEU 79 OK 96 97 100 98 1.8-2.2 8719/2.1=62, 2.7/8727=34...(19) HD21 ASN 139 - QD2 LEU 79 far 0 60 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 8718 from cnoeabs.peaks (6.84, 0.62, 26.93 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.90: HZ2 TRP 88 + QD2 LEU 79 OK 90 95 95 100 3.9-5.3 9977/2.1=89, ~8721=51...(18) HE21 GLN 133 - QD2 LEU 79 far 0 60 0 - 7.0-8.8 Violated in 10 structures by 0.15 A. Peak 8719 from cnoeabs.peaks (6.91, 0.78, 22.56 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.91: QD TYR 112 + QD1 LEU 79 OK 91 92 100 99 2.1-3.7 8717/2.1=71, 4.5/9298=33...(22) QD TYR 112 - QG2 THR 74 far 0 76 0 - 5.3-6.0 QD TYR 112 - QD2 LEU 95 far 0 86 0 - 5.5-7.5 HE21 GLN 25 - QD2 LEU 95 far 0 74 0 - 5.8-11.1 QD TYR 112 - QD2 LEU 126 far 0 46 0 - 5.9-10.1 H LEU 29 - QD2 LEU 95 far 0 96 0 - 7.0-9.8 HE21 GLN 111 - QD1 LEU 79 far 0 60 0 - 8.4-11.6 QD PHE 23 - QD2 LEU 95 far 0 67 0 - 8.8-12.4 HE21 GLN 111 - QD2 LEU 95 far 0 54 0 - 9.0-12.8 HE21 GLN 22 - QD2 LEU 95 far 0 87 0 - 9.6-19.2 Violated in 1 structures by 0.00 A. Peak 8720 from cnoeabs.peaks (6.83, 0.78, 22.56 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.96: HZ2 TRP 88 + QD1 LEU 79 OK 96 100 100 96 1.8-4.0 2.5/8721=53, 8718/2.1=37...(22) QD PHE 67 - QD2 LEU 95 far 0 95 0 - 5.0-5.9 HD21 ASN 96 - QD2 LEU 95 far 0 69 0 - 6.1-8.7 HE21 GLN 133 - QD1 LEU 79 far 0 85 0 - 7.2-9.6 QD PHE 67 - QG2 THR 74 far 0 86 0 - 7.3-7.8 HZ2 TRP 88 - QG2 THR 74 far 0 87 0 - 8.2-8.9 HZ2 TRP 88 - QD2 LEU 126 far 0 55 0 - 8.2-12.3 HZ2 TRP 88 - QD2 LEU 95 far 0 96 0 - 9.0-11.6 QD PHE 67 - QD2 LEU 126 far 0 54 0 - 9.8-12.4 Violated in 1 structures by 0.04 A. Peak 8721 from cnoeabs.peaks (6.43, 0.78, 22.56 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.93: HH2 TRP 88 + QD1 LEU 79 OK 93 99 95 98 1.9-4.8 2.5/8720=65, 2.4/9935=42...(19) HH2 TRP 88 - QG2 THR 74 far 0 86 0 - 6.9-7.5 HH2 TRP 88 - QD2 LEU 95 far 0 95 0 - 7.2-9.9 HH2 TRP 88 - QD2 LEU 126 far 0 54 0 - 7.5-11.7 Violated in 1 structures by 0.07 A. Peak 8724 from cnoeabs.peaks (2.75, 1.31, 26.38 ppm; 6.80 A): 4 out of 13 assignments used, quality = 1.00: HG3 MET 113 + HG LEU 79 OK 100 100 100 100 3.3-7.0 8725/2.1=100...(26) HE2 LYS 76 + HG LEU 87 OK 83 83 100 100 2.2-6.5 ~8662=64, ~8662=63...(27) HE3 LYS 76 + HG LEU 87 OK 80 80 100 100 1.9-5.9 ~8662=64, ~8662=63...(29) HB3 ASN 84 + HG2 LYS 85 OK 30 30 100 100 2.9-5.0 4.0/6926=97, ~8864=95...(14) HB3 ASN 84 - HG LEU 87 poor 17 46 70 51 6.1-10.5 4.7/6961=27...(6) HE3 LYS 76 - HG2 LYS 85 poor 14 55 25 - 6.7-9.9 HB3 GLU 120 - HG LEU 79 lone 6 65 80 11 5.9-9.0 ~11605=3, ~11582=2 HB3 ASN 84 - HG LEU 79 far 3 63 5 - 7.6-10.1 HG3 GLN 111 - HG13 ILE 58 far 0 35 0 - 8.2-11.8 HE2 LYS 76 - HG2 LYS 85 far 0 57 0 - 8.4-10.5 HE2 LYS 114 - HG LEU 79 far 0 99 0 - 8.5-13.8 HB3 TYR 70 - HG LEU 79 far 0 73 0 - 9.8-11.2 HB3 TYR 119 - HG LEU 79 far 0 60 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8725 from cnoeabs.peaks (2.76, 0.62, 26.93 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.98: HG3 MET 113 + QD2 LEU 79 OK 98 98 100 100 1.8-4.3 1.8/9326=80, 8543/2.1=74...(17) HE2 LYS 114 - QD2 LEU 79 far 0 100 0 - 5.6-9.8 HB3 TYR 119 - QD2 LEU 79 far 0 73 0 - 6.7-8.5 HB3 TYR 70 - QD2 LEU 79 far 0 60 0 - 6.8-8.2 HG3 GLN 111 - QD2 LEU 79 far 0 78 0 - 7.9-10.9 HB3 ASN 84 - QD2 LEU 79 far 0 76 0 - 8.2-10.4 Violated in 1 structures by 0.01 A. Peak 8726 from cnoeabs.peaks (3.23, 0.62, 26.93 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.91: HB3 TYR 117 + QD2 LEU 79 OK 73 98 75 99 2.8-6.4 2.7/8716=76...(8) HB2 TYR 112 + QD2 LEU 79 OK 68 68 100 100 2.2-5.3 2.7/8717=87, 1.8/8727=72...(18) HD3 ARG 124 - QD2 LEU 79 far 0 97 0 - 8.0-11.8 Violated in 1 structures by 0.02 A. Peak 8727 from cnoeabs.peaks (3.42, 0.62, 26.93 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.99: HB3 TYR 112 + QD2 LEU 79 OK 97 97 100 100 3.0-5.2 2.7/8717=98...(16) HB2 TYR 117 + QD2 LEU 79 OK 63 63 100 100 1.9-6.2 2.7/8716=92...(9) HA THR 74 - QD2 LEU 79 far 0 83 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (3.60, 0.62, 26.93 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 109 + QD2 LEU 79 OK 98 98 100 100 3.4-5.8 9271/2.1=97...(15) Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (3.99, 0.62, 26.93 ppm; 4.66 A): 1 out of 7 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 2.2-4.2 9319=99, 3.0/9317=73...(21) HB3 SER 127 - QD2 LEU 79 lone 3 100 25 11 4.1-7.6 10419/8738=10 HA LYS 114 - QD2 LEU 79 far 0 99 0 - 6.1-8.0 HA GLU 81 - QD2 LEU 79 far 0 57 0 - 7.5-8.2 HA LEU 69 - QD2 LEU 79 far 0 99 0 - 7.6-9.1 HA GLU 122 - QD2 LEU 79 far 0 99 0 - 9.5-11.1 HB3 SER 138 - QD2 LEU 79 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (3.02, 0.78, 22.56 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.82: HB3 ASP 65 + QD2 LEU 95 OK 82 84 100 98 1.8-3.2 1.8/8382=60...(20) HB2 PHE 67 - QD2 LEU 95 far 0 84 0 - 5.2-7.6 HD3 ARG 35 - QD2 LEU 95 far 0 92 0 - 8.0-10.8 HB2 PHE 67 - QG2 THR 74 far 0 74 0 - 8.8-9.3 HE2 LYS 34 - QG2 THR 74 far 0 47 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 8732 from cnoeabs.peaks (3.64, 0.78, 22.56 ppm; 4.20 A): 4 out of 8 assignments used, quality = 0.99: HA THR 92 + QD2 LEU 95 OK 92 92 100 100 2.7-4.8 9067/2.1=83...(29) HA ARG 109 + QD1 LEU 79 OK 54 57 100 95 2.2-4.9 9271=42, 7354/9298=27...(18) HA ILE 83 + QD1 LEU 79 OK 54 73 75 98 4.5-5.7 2.9/9937=48...(18) HA2 GLY 94 + QD2 LEU 95 OK 49 96 55 93 3.8-6.7 3.5/3151=47...(14) HA ARG 109 - QG2 THR 74 far 0 44 0 - 8.6-9.7 HA ARG 109 - QD2 LEU 95 far 0 52 0 - 8.7-11.0 HA THR 92 - QD1 LEU 79 far 0 97 0 - 9.1-12.4 HA ARG 109 - QD2 LEU 126 far 0 25 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (3.98, 0.78, 22.56 ppm; 3.80 A): 3 out of 23 assignments used, quality = 0.96: HA LEU 69 + QD2 LEU 95 OK 81 90 90 100 2.6-5.2 2.9/8466=67, 9066/2.1=63...(28) HA MET 113 + QD1 LEU 79 OK 70 95 75 99 3.6-5.2 8729/2.1=57, 3.0/9316=50...(22) HA3 GLY 94 + QD2 LEU 95 OK 25 54 55 83 2.5-6.2 3.5/3151=39...(13) HB3 SER 127 - QD2 LEU 126 far 6 55 10 - 3.6-7.1 HA GLU 75 - QD2 LEU 126 far 3 53 5 - 4.6-7.9 HB3 SER 127 - QD1 LEU 79 far 0 100 0 - 5.3-8.8 HA GLU 75 - QG2 THR 74 far 0 85 0 - 5.4-5.4 HB3 SER 127 - QG2 THR 74 far 0 88 0 - 5.5-8.7 HA LEU 69 - QD1 LEU 79 far 0 96 0 - 6.3-9.4 HA LEU 69 - QG2 THR 74 far 0 80 0 - 6.3-6.8 HA PHE 106 - QD1 LEU 79 far 0 65 0 - 6.7-8.7 HA GLU 122 - QD2 LEU 126 far 0 48 0 - 6.8-10.6 HA MET 113 - QD2 LEU 126 far 0 48 0 - 7.3-12.7 HA LYS 114 - QD1 LEU 79 far 0 95 0 - 7.3-8.6 HA MET 113 - QG2 THR 74 far 0 79 0 - 7.8-9.1 HB3 SER 138 - QD1 LEU 79 far 0 96 0 - 8.6-10.7 HA GLU 122 - QG2 THR 74 far 0 79 0 - 8.6-10.1 HA ALA 60 - QD2 LEU 95 far 0 54 0 - 9.0-11.8 HA LEU 69 - QD2 LEU 126 far 0 49 0 - 9.1-12.4 HA GLU 75 - QD1 LEU 79 far 0 99 0 - 9.5-11.3 HA GLU 75 - QD2 LEU 95 far 0 94 0 - 9.6-12.2 HA3 GLY 94 - QG2 THR 74 far 0 47 0 - 9.8-11.3 HB2 SER 138 - QD1 LEU 79 far 0 96 0 - 9.8-11.1 Violated in 4 structures by 0.02 A. Peak 8734 from cnoeabs.peaks (2.25, 0.62, 26.93 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 79 OK 100 100 100 100 1.9-4.3 9326=99, 1.8/8725=71...(19) HB3 MET 113 + QD2 LEU 79 OK 84 89 95 100 2.0-5.4 9323=61, 3.0/9326=58...(22) HG2 GLU 131 - QD2 LEU 79 far 0 83 0 - 7.0-10.4 HG3 PRO 129 - QD2 LEU 79 far 0 98 0 - 8.2-9.1 Violated in 1 structures by 0.01 A. Peak 8735 from cnoeabs.peaks (1.98, 0.62, 26.93 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.95: QE MET 113 + QD2 LEU 79 OK 95 95 100 100 1.7-4.8 9577/8738=88...(27) HB3 ARG 124 - QD2 LEU 79 far 0 100 0 - 7.1-9.7 HB2 GLN 111 - QD2 LEU 79 far 0 87 0 - 7.5-9.0 QE MET 59 - QD2 LEU 79 far 0 97 0 - 8.1-10.4 HG3 GLU 122 - QD2 LEU 79 far 0 71 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 8736 from cnoeabs.peaks (1.76, 0.62, 26.93 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HB ILE 83 + QD2 LEU 79 OK 100 100 100 100 5.5-6.4 2510/2.1=48, 9996/2.1=48...(21) HB2 GLU 81 + QD2 LEU 79 OK 29 87 65 52 7.0-8.5 8767/6860=51 HG2 PRO 57 - QD2 LEU 79 far 0 65 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 8737 from cnoeabs.peaks (0.95, 0.62, 26.93 ppm; 4.67 A): 0 out of 3 assignments used, quality = 0.00: QG2 ILE 91 - QD2 LEU 79 far 0 65 0 - 6.4-7.3 HB2 LEU 108 - QD2 LEU 79 far 0 71 0 - 6.5-8.2 QG2 THR 51 - QD2 LEU 79 far 0 99 0 - 7.8-9.0 Violated in 20 structures by 1.42 A. Peak 8738 from cnoeabs.peaks (0.40, 0.62, 26.93 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 132 + QD2 LEU 79 OK 100 100 100 100 1.8-2.7 10979/2.1=50...(30) QG2 VAL 82 - QD2 LEU 79 far 0 78 0 - 5.6-6.2 HG3 LYS 123 - QD2 LEU 79 far 0 99 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 8739 from cnoeabs.peaks (0.11, 0.62, 26.93 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD2 LEU 79 OK 100 100 100 100 3.4-4.1 8591/3.1=86, 8715/3.8=86...(21) Violated in 0 structures by 0.00 A. Peak 8740 from cnoeabs.peaks (0.09, 0.78, 22.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.95: QG1 VAL 73 + QD1 LEU 79 OK 84 85 100 99 2.0-4.2 8739/2.1=46...(25) QG1 VAL 73 + QG2 THR 74 OK 68 69 100 99 2.2-2.7 6778/2196=38...(23) QG1 VAL 73 - QD2 LEU 126 poor 12 41 30 - 3.8-6.8 QG1 VAL 73 - QD2 LEU 95 far 0 78 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 8741 from cnoeabs.peaks (0.40, 0.78, 22.56 ppm; 4.13 A): 3 out of 9 assignments used, quality = 1.00: QD2 LEU 132 + QD1 LEU 79 OK 100 100 100 100 2.0-4.6 8738/2.1=88...(23) QG2 VAL 82 + QD1 LEU 79 OK 74 78 95 100 3.9-5.6 2.1/9941=77...(16) QG2 VAL 82 + QG2 THR 74 OK 23 63 40 91 4.8-5.3 8583/9956=38...(9) QD2 LEU 132 - QD2 LEU 126 far 0 55 0 - 5.3-9.9 QG2 VAL 82 - QD2 LEU 126 far 0 37 0 - 5.3-8.0 QG2 VAL 82 - QD2 LEU 95 far 0 72 0 - 6.5-9.0 HG3 LYS 123 - QD2 LEU 126 far 0 53 0 - 6.6-10.0 HG3 LYS 123 - QG2 THR 74 far 0 85 0 - 6.6-8.2 QD2 LEU 132 - QG2 THR 74 far 0 88 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 8742 from cnoeabs.peaks (0.67, 3.13, 67.65 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HA VAL 80 OK 100 100 100 100 1.9-2.5 9984/2426=57...(22) Violated in 0 structures by 0.00 A. Peak 8743 from cnoeabs.peaks (0.42, 3.13, 67.65 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 82 + HA VAL 80 OK 95 100 95 100 5.9-6.3 8776/3.6=79...(14) QD2 LEU 132 + HA VAL 80 OK 85 85 100 100 4.7-5.3 2.1/9983=95...(34) Violated in 0 structures by 0.00 A. Peak 8744 from cnoeabs.peaks (1.30, 3.13, 67.65 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 83 + HA VAL 80 OK 100 100 100 100 4.6-5.3 2.1/8742=91, 3.0/2412=73...(19) HG LEU 79 + HA VAL 80 OK 99 99 100 99 2.9-3.7 8760/3.2=55, ~6860=43...(21) HG2 LYS 85 - HA VAL 80 far 0 85 0 - 7.4-7.8 HG LEU 87 - HA VAL 80 far 0 100 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 8745 from cnoeabs.peaks (1.52, 3.13, 67.65 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + HA VAL 80 OK 100 100 100 100 2.4-3.1 9646=99, 9627/3.2=76...(23) HB3 LEU 79 + HA VAL 80 OK 61 71 90 95 4.1-5.6 8753/2426=26...(19) HG3 LYS 85 - HA VAL 80 far 0 100 0 - 7.2-8.9 HG3 LYS 76 - HA VAL 80 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8746 from cnoeabs.peaks (4.06, 3.13, 67.65 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.90: HA LEU 132 + HA VAL 80 OK 90 90 100 100 2.8-3.4 8748/2426=95...(25) Violated in 0 structures by 0.00 A. Peak 8747 from cnoeabs.peaks (3.84, 0.89, 24.85 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 127 + QG2 VAL 80 OK 100 100 100 100 1.9-3.5 9520=100, 1.8/9991=87...(18) HA GLN 133 - QG2 VAL 80 far 0 97 0 - 5.6-5.8 HD2 PRO 118 - QG2 VAL 80 far 0 92 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 8748 from cnoeabs.peaks (4.07, 0.89, 24.85 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 132 + QG2 VAL 80 OK 97 97 100 100 1.7-1.9 11616=51, 4511/8755=49...(23) HD3 PRO 118 - QG2 VAL 80 far 0 100 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 8750 from cnoeabs.peaks (2.45, 0.89, 24.85 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 131 + QG2 VAL 80 OK 100 100 100 100 3.2-4.5 1.8/8752=84, 9557/2.1=65...(33) HG3 GLU 131 + QG2 VAL 80 OK 30 99 30 100 2.2-5.4 1.8/8751=76, 2.9/8752=68...(29) HG3 GLN 133 - QG2 VAL 80 far 0 60 0 - 7.6-7.8 HG2 GLN 133 - QG2 VAL 80 far 0 63 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 8751 from cnoeabs.peaks (2.27, 0.89, 24.85 ppm; 6.80 A): 5 out of 5 assignments used, quality = 1.00: HG3 PRO 129 + QG2 VAL 80 OK 100 100 100 100 6.5-7.1 3.8/9952=97...(4) HG2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 2.0-5.3 2.9/8752=100...(27) HG2 MET 113 + QG2 VAL 80 OK 81 93 90 96 5.5-7.8 9325/8756=88...(3) HB3 MET 113 + QG2 VAL 80 OK 81 99 85 95 5.7-8.6 9324/8756=92, 9578/8755=42 HG3 GLU 81 + QG2 VAL 80 OK 78 78 100 100 5.0-7.4 4.9/6875=91, ~9968=87...(7) Violated in 0 structures by 0.00 A. Peak 8752 from cnoeabs.peaks (2.08, 0.89, 24.85 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 2.5-4.3 8759/2.1=84, 10291=83...(29) HB2 PRO 129 - QG2 VAL 80 far 0 100 0 - 6.2-6.7 HG2 PRO 118 - QG2 VAL 80 far 0 98 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 8753 from cnoeabs.peaks (1.52, 0.89, 24.85 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + QG2 VAL 80 OK 100 100 100 100 3.1-3.6 9627/2.1=79...(18) HB3 LEU 79 + QG2 VAL 80 OK 55 71 85 92 3.1-5.0 4.1/6865=35...(21) HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 7.6-9.6 HG3 LYS 76 - QG2 VAL 80 far 0 100 0 - 9.9-11.6 Violated in 1 structures by 0.00 A. Peak 8754 from cnoeabs.peaks (1.27, 0.89, 24.85 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.99: HB2 LEU 132 + QG2 VAL 80 OK 99 99 100 100 1.8-1.9 1.8/9987=71, 3.2/8755=64...(30) Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (0.59, 0.89, 24.85 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + QG2 VAL 80 OK 100 100 100 100 2.3-2.9 9600=97, 2.1/9596=47...(27) Violated in 1 structures by 0.01 A. Peak 8756 from cnoeabs.peaks (0.41, 0.89, 24.85 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 132 + QG2 VAL 80 OK 99 99 100 100 3.2-3.6 9596=98, 2.1/8755=87...(32) QG2 VAL 82 - QG2 VAL 80 far 0 90 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (2.74, 0.80, 21.79 ppm; 5.37 A): 4 out of 17 assignments used, quality = 0.93: HB2 ASN 84 + QG1 VAL 80 OK 63 63 100 100 3.5-5.1 3.5/8765=94, 4.0/9964=72...(9) HB3 GLU 120 + QD2 LEU 126 OK 55 76 75 97 1.9-8.3 ~9494=41, ~9494=34...(17) HB3 TYR 70 + QG2 THR 74 OK 48 50 100 96 4.3-4.8 3.0/8761=91, 1.8/2420=27...(5) HB3 GLU 120 + QG2 THR 74 OK 26 46 85 67 2.4-6.8 3.6/9438=32, 3.0/8618=21...(7) HB3 TYR 70 - QD2 LEU 126 far 0 81 0 - 6.4-10.4 HG3 MET 113 - QD2 LEU 126 far 0 91 0 - 7.0-14.4 HG3 MET 113 - QG1 VAL 80 far 0 100 0 - 7.0-10.1 HB3 ASP 137 - QG1 VAL 80 far 0 100 0 - 7.3-8.8 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 7.7-10.3 HB2 PHE 38 - QG2 THR 74 far 0 50 0 - 7.8-9.8 HE2 LYS 76 - QG2 THR 74 far 0 51 0 - 8.0-10.1 HG3 MET 113 - QG2 THR 74 far 0 58 0 - 8.2-10.9 HE3 LYS 76 - QG2 THR 74 far 0 46 0 - 8.6-9.9 HE2 LYS 76 - QD2 LEU 126 far 0 82 0 - 8.8-12.4 HB2 ASN 84 - QD2 LEU 126 far 0 53 0 - 8.8-12.0 HB2 PHE 38 - QD2 LEU 126 far 0 81 0 - 9.4-13.3 HE3 LYS 76 - QD2 LEU 126 far 0 76 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (2.27, 0.80, 21.79 ppm; 5.00 A): 2 out of 15 assignments used, quality = 1.00: HG2 GLU 131 + QG1 VAL 80 OK 98 98 100 100 1.8-4.7 8751/2.1=91, 2.9/8759=89...(25) HG3 GLU 81 + QG1 VAL 80 OK 78 78 100 100 4.4-5.5 3.7/9970=72, 1.8/9968=70...(9) HG3 GLU 75 - QG2 THR 74 far 4 37 10 - 5.7-6.5 HG3 GLU 81 - QD2 LEU 126 far 3 67 5 - 5.8-9.2 HG3 GLU 81 - QG2 THR 74 far 0 40 0 - 6.4-9.2 HG3 GLU 75 - QD2 LEU 126 far 0 63 0 - 6.9-9.5 HG2 GLU 131 - QD2 LEU 126 far 0 89 0 - 7.4-12.0 HG2 MET 113 - QD2 LEU 126 far 0 82 0 - 7.6-14.4 HG2 MET 113 - QG1 VAL 80 far 0 93 0 - 7.7-10.1 HG3 PRO 129 - QG1 VAL 80 far 0 100 0 - 7.8-8.8 HB3 MET 113 - QG1 VAL 80 far 0 99 0 - 7.9-10.7 HB3 MET 113 - QD2 LEU 126 far 0 91 0 - 8.3-14.7 HG2 MET 113 - QG2 THR 74 far 0 51 0 - 8.3-11.2 HB3 MET 113 - QG2 THR 74 far 0 58 0 - 9.0-11.2 HG3 PRO 129 - QD2 LEU 126 far 0 92 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (2.07, 0.80, 21.79 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 1.9-3.6 10404=73, 8752/2.1=73...(24) HB2 PRO 129 - QG1 VAL 80 far 0 97 0 - 8.0-8.5 HG2 GLU 122 - QD2 LEU 126 far 0 86 0 - 8.2-12.5 HB2 GLU 131 - QD2 LEU 126 far 0 72 0 - 8.4-11.6 HG2 PRO 118 - QD2 LEU 126 far 0 72 0 - 8.5-13.5 HB2 PRO 129 - QD2 LEU 126 far 0 88 0 - 8.6-12.7 HG2 PRO 118 - QG2 THR 74 far 0 43 0 - 8.7-10.9 HG2 GLU 122 - QG2 THR 74 far 0 54 0 - 8.8-11.0 HA ARG 35 - QG2 THR 74 far 0 56 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 8760 from cnoeabs.peaks (1.29, 0.80, 21.79 ppm; 4.42 A): 1 out of 9 assignments used, quality = 0.75: HG LEU 79 + QG1 VAL 80 OK 75 89 90 94 4.8-5.4 8744/3.2=29, 2387=21...(22) HG LEU 79 - QD2 LEU 126 far 4 78 5 - 4.8-10.0 HG12 ILE 83 - QG1 VAL 80 far 0 93 0 - 5.7-6.6 HG LEU 79 - QG2 THR 74 far 0 47 0 - 6.0-7.5 HG LEU 87 - QG1 VAL 80 far 0 97 0 - 7.8-10.7 HG12 ILE 83 - QD2 LEU 126 far 0 82 0 - 9.1-12.9 HG12 ILE 83 - QG2 THR 74 far 0 51 0 - 9.4-10.4 HG LEU 87 - QG2 THR 74 far 0 55 0 - 9.5-10.6 HG LEU 87 - QD2 LEU 126 far 0 88 0 - 9.6-12.4 Violated in 20 structures by 0.67 A. Peak 8761 from cnoeabs.peaks (4.33, 0.80, 21.79 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.57: HA TYR 70 + QG2 THR 74 OK 57 57 100 99 2.8-3.3 8480=95, 6771/4.0=44...(11) HA3 GLY 77 - QD2 LEU 126 poor 17 67 25 - 3.3-7.5 HA TYR 70 - QD2 LEU 126 far 0 90 0 - 5.3-9.0 HA3 GLY 77 - QG2 THR 74 far 0 40 0 - 5.9-7.1 HA3 GLY 77 - QG1 VAL 80 far 0 78 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 8762 from cnoeabs.peaks (4.31, 0.89, 24.85 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.27: HA3 GLY 78 + QG2 VAL 80 OK 27 60 95 47 4.7-6.4 3.6/9963=45, 8709/2.1=4 HA PRO 118 - QG2 VAL 80 far 0 63 0 - 7.5-9.3 HA TYR 70 - QG2 VAL 80 far 0 90 0 - 9.1-9.7 Violated in 10 structures by 0.27 A. Peak 8763 from cnoeabs.peaks (7.72, 0.89, 24.85 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: H LEU 132 + QG2 VAL 80 OK 99 99 100 100 2.4-2.8 9548=96, 2.8/8748=73...(25) HD21 ASN 128 - QG2 VAL 80 far 10 100 10 - 4.6-6.3 H ALA 134 - QG2 VAL 80 far 0 63 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 8764 from cnoeabs.peaks (6.57, 0.89, 24.85 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.78: QE TYR 117 + QG2 VAL 80 OK 78 99 80 98 3.6-5.9 9571/9596=68...(6) Violated in 14 structures by 0.46 A. Peak 8765 from cnoeabs.peaks (6.64, 0.80, 21.79 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.94: HD21 ASN 84 + QG1 VAL 80 OK 94 99 100 95 1.8-2.7 1.7/8847=53, 8849=50...(8) HD21 ASN 84 - QD2 LEU 126 far 0 90 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 8766 from cnoeabs.peaks (7.44, 0.80, 21.79 ppm; 3.26 A): 2 out of 5 assignments used, quality = 0.99: HD22 ASN 84 + QG1 VAL 80 OK 98 100 100 98 2.0-2.5 1.7/8765=73, 8847=71...(8) H LEU 126 + QD2 LEU 126 OK 60 60 100 99 1.7-3.8 3.0/4272=56, 7579=39...(15) H LEU 126 - QG2 THR 74 far 4 35 10 - 4.1-5.9 H LEU 126 - QG1 VAL 80 far 0 71 0 - 7.8-9.0 HD22 ASN 84 - QD2 LEU 126 far 0 91 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 8767 from cnoeabs.peaks (8.49, 1.74, 29.11 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.95: H VAL 80 + HB2 GLU 81 OK 93 100 95 98 4.6-5.7 3.5/6877=41, 4.0/8784=34...(14) H VAL 80 + HB3 GLU 81 OK 25 87 30 98 4.8-6.4 3.5/6877=39, ~6880=34...(14) H LEU 108 - HB3 ARG 109 poor 15 28 85 64 4.7-5.9 4.6/7293=49, 7303/4.6=22...(4) H VAL 80 - HB3 ARG 109 far 0 39 0 - 8.5-10.8 Violated in 5 structures by 0.03 A. Peak 8768 from cnoeabs.peaks (4.36, 2.14, 35.27 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.75: HA3 GLY 77 + HG2 GLU 81 OK 75 100 75 100 1.9-5.9 8773/1.8=74, 1.8/8769=67...(16) Violated in 6 structures by 0.35 A. Peak 8769 from cnoeabs.peaks (3.51, 2.14, 35.27 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 77 + HG2 GLU 81 OK 100 100 100 100 2.2-4.2 1.8/8768=84, 8771/1.8=78...(17) Violated in 0 structures by 0.00 A. Peak 8770 from cnoeabs.peaks (2.96, 2.14, 35.27 ppm; 5.03 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 85 + HG2 GLU 81 OK 97 97 100 100 2.0-5.2 3.5/8779=81, 3.5/8780=68...(34) HE3 LYS 85 + HG2 GLU 81 OK 86 90 95 100 2.5-6.0 3.5/8779=81, 3.5/8780=68...(33) HA VAL 82 + HG2 GLU 81 OK 43 78 55 100 3.6-6.4 2.9/2461=80, 4.8/2435=64...(21) Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (3.51, 2.29, 35.27 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.45: HA2 GLY 77 + HG3 GLU 81 OK 45 100 45 100 2.5-5.6 1.8/8773=82, 8769/1.8=76...(17) Violated in 15 structures by 0.72 A. Peak 8773 from cnoeabs.peaks (4.36, 2.29, 35.27 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.85: HA3 GLY 77 + HG3 GLU 81 OK 85 100 85 100 3.4-6.0 8768/1.8=77, 1.8/8771=69...(16) Violated in 6 structures by 0.34 A. Peak 8779 from cnoeabs.peaks (1.53, 2.14, 35.27 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.92: HG3 LYS 85 + HG2 GLU 81 OK 92 97 95 99 2.5-5.0 1.8/8780=51, 10043=38...(35) HG3 LYS 76 - HG2 GLU 81 far 0 100 0 - 5.3-9.1 HD2 LYS 76 - HG2 GLU 81 far 0 100 0 - 6.1-9.6 QB ALA 135 - HG2 GLU 81 far 0 99 0 - 6.3-8.1 HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 7.6-9.7 Violated in 16 structures by 0.37 A. Peak 8780 from cnoeabs.peaks (1.33, 2.14, 35.27 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.93: HG2 LYS 85 + HG2 GLU 81 OK 93 98 95 100 3.6-5.7 1.8/8779=95, 10042=74...(32) HG LEU 87 - HG2 GLU 81 far 6 60 10 - 4.1-9.2 HD3 LYS 76 - HG2 GLU 81 far 0 92 0 - 5.6-10.8 HG LEU 79 - HG2 GLU 81 far 0 78 0 - 8.1-9.7 HG12 ILE 83 - HG2 GLU 81 far 0 71 0 - 9.4-10.6 Violated in 10 structures by 0.23 A. Peak 8781 from cnoeabs.peaks (0.71, 2.14, 35.27 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 87 + HG2 GLU 81 OK 95 100 95 100 2.4-5.9 8789/1.8=66, 8892=61...(24) QD2 LEU 87 + HG2 GLU 81 OK 30 100 30 99 4.2-6.4 2.1/8892=54, ~8789=48...(25) Violated in 4 structures by 0.08 A. Peak 8782 from cnoeabs.peaks (0.42, 2.14, 35.27 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HG2 GLU 81 OK 100 100 100 100 3.2-5.7 8790/1.8=92...(19) QD2 LEU 132 - HG2 GLU 81 far 0 73 0 - 9.9-11.0 Violated in 5 structures by 0.03 A. Peak 8783 from cnoeabs.peaks (0.43, 1.74, 29.11 ppm; 4.94 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 82 + HB2 GLU 81 OK 99 99 100 100 3.3-5.4 6896/4.6=73, 8776/4.0=66...(24) QG2 VAL 82 + HB3 GLU 81 OK 85 85 100 100 3.2-4.8 6896/4.6=73, 8776/4.0=66...(23) QG2 VAL 82 - HB3 ARG 109 far 0 38 0 - 7.0-9.1 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 7.6-12.2 QD2 LEU 132 - HB2 GLU 81 far 0 57 0 - 8.6-9.6 QD2 LEU 132 - HB3 GLU 81 far 0 44 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 8784 from cnoeabs.peaks (0.79, 1.74, 29.11 ppm; 4.95 A): 3 out of 11 assignments used, quality = 1.00: QG1 VAL 80 + HB2 GLU 81 OK 100 100 100 100 4.0-5.4 9970/3.0=79, 6874/4.0=77...(11) QG1 VAL 80 + HB3 GLU 81 OK 86 86 100 100 4.5-5.8 9970/3.0=79, 6874/4.0=77...(12) QD1 LEU 79 + HB3 ARG 109 OK 33 35 95 99 3.7-6.1 9271/3.0=56, ~8728=44...(20) QD2 LEU 126 - HB2 GLU 81 far 15 100 15 - 5.1-7.6 QD2 LEU 126 - HB3 GLU 81 far 13 87 15 - 4.4-9.0 QD1 LEU 79 - HB2 GLU 81 far 0 97 0 - 6.0-7.5 QG2 THR 74 - HB2 GLU 81 far 0 98 0 - 6.2-7.9 QD1 LEU 79 - HB3 GLU 81 far 0 80 0 - 6.3-7.9 QG2 THR 74 - HB3 GLU 81 far 0 83 0 - 6.6-8.7 QD1 LEU 95 - HB3 ARG 109 far 0 23 0 - 8.3-11.0 QG1 VAL 80 - HB3 ARG 109 far 0 39 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 8785 from cnoeabs.peaks (0.68, 1.74, 29.11 ppm; 6.80 A): 7 out of 11 assignments used, quality = 1.00: QD1 ILE 83 + HB2 GLU 81 OK 84 98 100 86 5.3-6.9 8775/4.0=71...(3) QD1 LEU 87 + HB2 GLU 81 OK 68 68 100 100 3.2-6.4 8781/3.0=71, ~10730=60...(20) QD2 LEU 87 + HB2 GLU 81 OK 65 65 100 100 5.4-7.5 ~8789=85, ~8892=82...(21) QD1 ILE 83 + HB3 GLU 81 OK 63 83 100 76 5.8-7.0 8775/4.0=71...(3) QD1 LEU 87 + HB3 GLU 81 OK 53 53 100 100 2.4-5.6 8781/3.0=71...(24) QD2 LEU 87 + HB3 GLU 81 OK 50 50 100 100 4.3-6.7 ~8789=85, ~8892=82...(23) QD1 ILE 83 + HB3 ARG 109 OK 37 37 100 100 3.4-5.4 10030/3.6=96, ~10660=94...(17) QD2 LEU 87 - HB3 ARG 109 far 3 20 15 - 7.0-12.4 QD2 LEU 39 - HD2 LYS 36 far 0 79 0 - 8.0-8.4 QD1 LEU 87 - HB3 ARG 109 far 0 21 0 - 9.5-11.5 HB3 LEU 116 - HB3 ARG 109 far 0 39 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (1.55, 2.29, 35.27 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.84: HD2 LYS 85 + HG3 GLU 81 OK 69 92 75 100 2.0-6.9 3.0/8787=44, ~8779=41...(37) HD3 LYS 85 + HG3 GLU 81 OK 49 76 65 100 2.3-6.4 3.0/8787=44, ~8779=41...(37) HB2 LEU 126 - HG3 GLU 81 far 0 89 0 - 5.2-8.9 HG3 LYS 76 - HG3 GLU 81 far 0 71 0 - 5.9-9.3 QB ALA 135 - HG3 GLU 81 far 0 60 0 - 6.3-7.5 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 6.3-9.8 HD2 LYS 76 - HG3 GLU 81 far 0 81 0 - 7.4-9.8 Violated in 6 structures by 0.19 A. Peak 8787 from cnoeabs.peaks (1.32, 2.29, 35.27 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.95: HG2 LYS 85 + HG3 GLU 81 OK 95 100 95 100 2.8-6.0 10042/1.8=84, ~8779=79...(32) HG LEU 87 - HG3 GLU 81 far 9 87 10 - 4.8-9.7 HG LEU 79 - HG3 GLU 81 far 0 97 0 - 6.5-9.4 HD3 LYS 76 - HG3 GLU 81 far 0 68 0 - 7.0-11.1 HG12 ILE 83 - HG3 GLU 81 far 0 93 0 - 8.1-10.4 Violated in 6 structures by 0.19 A. Peak 8789 from cnoeabs.peaks (0.72, 2.29, 35.27 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 87 + HG3 GLU 81 OK 91 96 95 100 3.4-6.4 8893=72, 8892/1.8=66...(20) QD2 LEU 87 - HG3 GLU 81 poor 19 97 20 - 4.6-7.4 QD1 LEU 108 - HG3 GLU 81 far 0 68 0 - 9.9-13.0 Violated in 14 structures by 0.31 A. Peak 8790 from cnoeabs.peaks (0.42, 2.29, 35.27 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HG3 GLU 81 OK 100 100 100 100 2.4-5.7 8776/6880=69...(23) QD2 LEU 132 - HG3 GLU 81 far 0 85 0 - 8.8-10.9 Violated in 16 structures by 0.50 A. Peak 8794 from cnoeabs.peaks (-1.12, 3.12, 58.71 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA LEU 79 OK 99 99 100 100 3.7-4.6 2.1/10006=95...(16) Violated in 0 structures by 0.00 A. Peak 8795 from cnoeabs.peaks (0.08, 1.37, 30.17 ppm; 5.84 A): 1 out of 2 assignments used, quality = 0.63: QG1 VAL 73 + HB VAL 82 OK 63 63 100 100 2.8-3.3 8797/2.1=96, 8796/2.1=93...(33) QG1 VAL 73 - HB2 ARG 109 far 1 29 5 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 8796 from cnoeabs.peaks (0.11, -1.12, 18.38 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QG1 VAL 82 OK 100 100 100 100 3.6-4.0 10653=100, 8585/2.1=95...(33) Violated in 0 structures by 0.00 A. Peak 8797 from cnoeabs.peaks (0.10, 0.42, 24.59 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 73 + QG2 VAL 82 OK 97 97 100 100 1.8-2.6 8585=95, 2.1/8594=55...(39) Violated in 0 structures by 0.00 A. Peak 8798 from cnoeabs.peaks (0.73, 0.42, 24.59 ppm; 2.80 A): 2 out of 8 assignments used, quality = 0.94: QG2 VAL 73 + QG2 VAL 82 OK 80 81 100 100 1.9-2.8 2.1/8585=55, 8594=45...(31) QD1 LEU 87 + QG2 VAL 82 OK 68 68 100 100 2.0-3.0 2.1/11566=38, 8882=35...(43) QD2 LEU 87 - QG2 VAL 82 poor 18 71 25 - 1.7-4.6 QD1 LEU 72 - QG2 VAL 82 far 0 76 0 - 5.1-5.9 QD1 LEU 108 - QG2 VAL 82 far 0 96 0 - 5.5-6.4 QD2 LEU 72 - QG2 VAL 82 far 0 65 0 - 5.8-6.4 QD2 LEU 108 - QG2 VAL 82 far 0 100 0 - 5.9-7.9 QD1 ILE 136 - QG2 VAL 82 far 0 78 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 8799 from cnoeabs.peaks (1.08, 0.42, 24.59 ppm; 3.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8800 from cnoeabs.peaks (1.20, 0.42, 24.59 ppm; 3.49 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 108 - QG2 VAL 82 far 0 97 0 - 6.3-7.3 QG2 THR 107 - QG2 VAL 82 far 0 73 0 - 9.3-10.1 Violated in 20 structures by 3.15 A. Peak 8801 from cnoeabs.peaks (1.88, 0.42, 24.59 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.87: HB3 LYS 76 + QG2 VAL 82 OK 87 87 100 100 1.9-3.0 3.0/11568=57...(24) HB3 LYS 85 - QG2 VAL 82 far 0 93 0 - 4.6-6.7 HG LEU 69 - QG2 VAL 82 far 0 90 0 - 5.6-6.4 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 6.5-8.1 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 7.7-9.1 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 8.6-9.5 HB3 GLN 111 - QG2 VAL 82 far 0 78 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 8802 from cnoeabs.peaks (2.12, 0.42, 24.59 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 73 + QG2 VAL 82 OK 100 100 100 100 3.6-4.3 2.1/8585=100...(34) HG2 GLU 81 + QG2 VAL 82 OK 81 81 100 100 3.2-5.7 1.8/8790=77...(19) HB2 GLU 75 - QG2 VAL 82 far 0 100 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 8803 from cnoeabs.peaks (2.77, 0.42, 24.59 ppm; 4.71 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + QG2 VAL 82 OK 99 99 100 100 3.8-5.4 3.0/11718=74...(22) HE2 LYS 76 + QG2 VAL 82 OK 97 97 100 100 3.5-5.5 3.0/11718=74...(21) HB3 ASN 84 - QG2 VAL 82 far 0 95 0 - 6.3-7.7 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 8804 from cnoeabs.peaks (3.19, 0.42, 24.59 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 73 + QG2 VAL 82 OK 100 100 100 100 1.7-1.9 8583=88, 2174/8585=54...(39) Violated in 0 structures by 0.00 A. Peak 8805 from cnoeabs.peaks (3.17, -1.12, 18.38 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.71: HA VAL 73 + QG1 VAL 82 OK 71 71 100 100 3.3-3.8 8804/2.1=91...(33) HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 8806 from cnoeabs.peaks (1.91, -1.12, 18.38 ppm; 4.99 A): 2 out of 10 assignments used, quality = 1.00: HG13 ILE 83 + QG1 VAL 82 OK 100 100 100 100 2.6-3.6 9991=91, 2.1/10020=85...(18) HB2 LYS 86 + QG1 VAL 82 OK 89 100 90 99 5.3-6.2 6992/8877=80...(7) HB2 ARG 89 - QG1 VAL 82 far 0 85 0 - 5.9-7.2 HB3 ARG 89 - QG1 VAL 82 far 0 93 0 - 6.2-8.1 HB3 LEU 69 - QG1 VAL 82 far 0 98 0 - 6.8-8.1 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 7.9-9.0 QE MET 68 - QG1 VAL 82 far 0 99 0 - 8.1-8.7 HB3 GLN 111 - QG1 VAL 82 far 0 90 0 - 8.5-9.2 HB ILE 136 - QG1 VAL 82 far 0 100 0 - 9.1-10.4 HB3 LEU 132 - QG1 VAL 82 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 8807 from cnoeabs.peaks (1.58, -1.12, 18.38 ppm; 3.90 A): 0 out of 8 assignments used, quality = 0.00: HG2 ARG 109 - QG1 VAL 82 poor 15 93 25 63 4.5-6.9 4.3/9974=33...(7) HD3 LYS 85 - QG1 VAL 82 far 10 100 10 - 4.3-7.7 HG3 ARG 109 - QG1 VAL 82 far 10 100 10 - 4.3-7.0 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 5.1-6.8 HD2 LYS 85 - QG1 VAL 82 far 0 97 0 - 5.2-7.9 HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 5.2-7.0 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 8.8-11.3 HB2 LEU 97 - QG1 VAL 82 far 0 60 0 - 8.9-11.6 Violated in 17 structures by 0.52 A. Peak 8808 from cnoeabs.peaks (1.24, -1.12, 18.38 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.73: HB3 LEU 87 + QG1 VAL 82 OK 73 97 75 100 3.0-5.2 11009/2.1=57, 8879=50...(32) QG2 THR 107 - QG1 VAL 82 far 0 76 0 - 7.9-8.6 QG2 THR 99 - QG1 VAL 82 far 0 90 0 - 8.2-13.8 HB3 LEU 97 - QG1 VAL 82 far 0 93 0 - 8.4-11.3 HB2 LEU 132 - QG1 VAL 82 far 0 87 0 - 8.4-9.4 Violated in 14 structures by 0.47 A. Peak 8809 from cnoeabs.peaks (1.05, -1.12, 18.38 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 91 + QG1 VAL 82 OK 100 100 100 100 1.9-3.4 11028=100, 2.1/11029=89...(20) HB2 LEU 116 - QG1 VAL 82 far 0 96 0 - 8.1-10.4 QG2 THR 110 - QG1 VAL 82 far 0 89 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8810 from cnoeabs.peaks (0.73, -1.12, 18.38 ppm; 3.13 A): 3 out of 7 assignments used, quality = 0.95: QD1 LEU 87 + QG1 VAL 82 OK 83 83 100 100 3.2-3.9 8798/2.1=56...(33) QG2 VAL 73 + QG1 VAL 82 OK 65 65 100 100 2.3-3.1 2.1/10653=42, 11036=38...(35) QD2 LEU 87 + QG1 VAL 82 OK 21 85 25 100 1.7-4.7 2.1/8883=49, 10055=43...(39) QD1 LEU 108 - QG1 VAL 82 poor 17 87 20 - 4.0-5.5 QD2 LEU 108 - QG1 VAL 82 far 0 100 0 - 4.8-7.0 QD1 LEU 72 - QG1 VAL 82 far 0 60 0 - 5.9-6.7 QD1 ILE 136 - QG1 VAL 82 far 0 63 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 8811 from cnoeabs.peaks (0.91, -1.12, 18.38 ppm; 4.37 A): 2 out of 5 assignments used, quality = 0.97: QG2 ILE 91 + QG1 VAL 82 OK 93 93 100 100 3.5-3.8 11026=89, 3.3/11029=80...(25) HB2 LEU 108 + QG1 VAL 82 OK 58 90 75 86 4.8-5.9 4.4/9974=42...(8) QG2 VAL 80 - QG1 VAL 82 far 0 85 0 - 6.5-7.1 QD1 ILE 101 - QG1 VAL 82 far 0 65 0 - 8.1-11.9 HB2 LEU 64 - QG1 VAL 82 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8812 from cnoeabs.peaks (0.31, -1.12, 18.38 ppm; 3.25 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + QG1 VAL 82 OK 97 97 100 100 2.1-2.8 11029=95, 8813/2.1=58...(28) Violated in 0 structures by 0.00 A. Peak 8813 from cnoeabs.peaks (0.30, 0.42, 24.59 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.78: QD1 ILE 91 + QG2 VAL 82 OK 78 78 100 100 1.8-2.2 8812/2.1=62...(40) QD2 LEU 42 - QG2 VAL 82 far 0 99 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 8814 from cnoeabs.peaks (0.76, 1.37, 30.17 ppm; 4.35 A): 3 out of 14 assignments used, quality = 1.00: QG2 VAL 73 + HB VAL 82 OK 99 99 100 100 3.0-3.8 8594/2.1=92...(30) QD1 LEU 79 + HB VAL 82 OK 83 83 100 100 3.0-5.1 8792/6894=74...(17) QD1 LEU 79 + HB2 ARG 109 OK 28 41 70 98 2.7-6.4 9271/3.0=69, ~8728=33...(22) QD1 LEU 108 - HB2 ARG 109 poor 11 48 55 42 4.6-7.1 7290/7292=38...(3) QD1 ILE 136 - HB2 ARG 109 far 6 56 10 - 3.6-7.3 QG2 VAL 73 - HB2 ARG 109 far 0 56 0 - 5.6-8.2 QD1 LEU 108 - HB VAL 82 far 0 92 0 - 6.1-8.0 QG2 THR 74 - HB VAL 82 far 0 78 0 - 6.6-7.1 QD1 ILE 136 - HB VAL 82 far 0 100 0 - 6.9-9.0 QD2 LEU 126 - HB VAL 82 far 0 60 0 - 7.1-10.5 QD1 LEU 72 - HB VAL 82 far 0 100 0 - 8.0-8.8 QD2 LEU 95 - HB VAL 82 far 0 90 0 - 8.6-11.4 QD2 LEU 72 - HB VAL 82 far 0 100 0 - 8.7-9.1 QG2 THR 74 - HB2 ARG 109 far 0 38 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 8815 from cnoeabs.peaks (0.73, 2.98, 66.39 ppm; 3.23 A): 2 out of 13 assignments used, quality = 0.96: QD1 LEU 87 + HA VAL 82 OK 83 83 100 100 1.9-3.1 8798/2492=44...(37) QD2 LEU 87 + HA VAL 82 OK 76 85 90 100 1.8-4.6 10055/2.4=38...(38) QG2 VAL 73 - HA VAL 82 far 0 65 0 - 5.0-5.8 QD1 LEU 72 - HA VAL 71 far 0 30 0 - 5.2-6.5 QG2 VAL 73 - HA VAL 71 far 0 33 0 - 5.9-6.3 QD1 LEU 108 - HA VAL 82 far 0 87 0 - 7.3-9.2 QD1 LEU 72 - HA VAL 82 far 0 60 0 - 7.9-8.7 QD2 LEU 108 - HA VAL 82 far 0 100 0 - 8.3-11.0 QD1 ILE 136 - HA VAL 82 far 0 63 0 - 8.5-10.7 QD1 LEU 87 - HA VAL 71 far 0 44 0 - 9.0-10.2 QD2 LEU 87 - HA VAL 71 far 0 46 0 - 9.1-11.9 QD2 LEU 108 - HA VAL 71 far 0 61 0 - 9.4-10.8 QD1 LEU 108 - HA VAL 71 far 0 47 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 8816 from cnoeabs.peaks (1.26, 2.98, 66.39 ppm; 3.75 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 104 - HA VAL 82 far 0 90 0 - 9.9-11.9 Violated in 20 structures by 6.88 A. Peak 8818 from cnoeabs.peaks (1.57, 2.98, 66.39 ppm; 4.24 A): 0 out of 11 assignments used, quality = 0.00: HD2 LYS 85 - HA VAL 82 poor 20 100 20 - 3.3-6.5 HD3 LYS 85 - HA VAL 82 far 15 100 15 - 2.4-6.4 HG3 ARG 124 - HA VAL 71 far 0 60 0 - 6.2-9.8 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 7.3-8.3 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 7.4-8.3 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 7.5-10.7 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 7.6-9.9 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 9.1-12.4 HB2 LEU 79 - HA VAL 71 far 0 36 0 - 9.1-10.6 HB3 LEU 79 - HA VAL 71 far 0 43 0 - 9.3-11.4 HB2 LEU 126 - HA VAL 71 far 0 61 0 - 9.5-11.5 Violated in 16 structures by 0.58 A. Peak 8819 from cnoeabs.peaks (3.67, 0.42, 24.59 ppm; 5.60 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG2 VAL 82 OK 99 99 100 100 5.3-5.4 8824/2.1=98, 2.9/6908=93...(18) HA ILE 91 + QG2 VAL 82 OK 63 63 100 100 5.0-5.5 4.2/8813=88...(20) HA THR 92 - QG2 VAL 82 far 0 83 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 8820 from cnoeabs.peaks (4.03, 0.42, 24.59 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 81 + QG2 VAL 82 OK 99 99 100 100 5.0-5.4 3.6/6896=93, 2.9/8776=83...(22) HA MET 113 - QG2 VAL 82 far 0 60 0 - 8.5-10.6 Violated in 10 structures by 0.07 A. Peak 8821 from cnoeabs.peaks (4.15, 0.42, 24.59 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.99: HA LYS 76 + QG2 VAL 82 OK 95 100 95 100 4.3-5.5 8653=96, 2.9/8801=80...(25) HA TRP 88 + QG2 VAL 82 OK 80 81 100 100 3.8-4.4 8826/2.1=66, ~8885=47...(24) HG1 THR 74 - QG2 VAL 82 far 0 81 0 - 5.9-6.3 HA LEU 126 - QG2 VAL 82 far 0 100 0 - 7.6-10.1 HA GLU 120 - QG2 VAL 82 far 0 93 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 8822 from cnoeabs.peaks (4.64, 0.42, 24.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + QG2 VAL 82 OK 100 100 100 100 4.6-6.0 3.0/11009=100...(26) Violated in 0 structures by 0.00 A. Peak 8823 from cnoeabs.peaks (6.79, 0.42, 24.59 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: H LYS 76 + QG2 VAL 82 OK 100 100 100 100 3.4-4.2 8649=77, 3.0/8821=58...(24) QE TYR 112 - QG2 VAL 82 far 0 99 0 - 4.9-5.8 Violated in 6 structures by 0.03 A. Peak 8824 from cnoeabs.peaks (3.67, -1.12, 18.38 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: HA ILE 83 + QG1 VAL 82 OK 99 99 100 100 2.9-3.5 9988=98, 2.9/6907=73...(22) HA ILE 91 - QG1 VAL 82 poor 19 63 30 - 5.0-5.6 HA THR 92 - QG1 VAL 82 far 0 83 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 8825 from cnoeabs.peaks (3.96, -1.12, 18.38 ppm; 5.24 A): 1 out of 5 assignments used, quality = 0.60: HA LYS 86 + QG1 VAL 82 OK 60 60 100 100 3.6-4.0 3.6/8877=89, 3.0/8871=84...(12) HA PHE 106 - QG1 VAL 82 far 0 100 0 - 6.7-7.8 HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 8.2-9.5 HA GLU 75 - QG1 VAL 82 far 0 90 0 - 8.5-9.2 HB3 SER 127 - QG1 VAL 82 far 0 68 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 8826 from cnoeabs.peaks (4.18, -1.12, 18.38 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.96: HA TRP 88 + QG1 VAL 82 OK 96 96 100 100 2.1-2.8 8931=85, 3.0/8885=57...(29) HG1 THR 74 - QG1 VAL 82 far 0 96 0 - 7.9-8.4 HA GLU 120 - QG1 VAL 82 far 0 85 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 8827 from cnoeabs.peaks (4.64, -1.12, 18.38 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.7-5.1 3.0/8877=93, 10056=93...(28) HG1 THR 110 - QG1 VAL 82 far 0 100 0 - 9.0-11.0 HA ASN 139 - QG1 VAL 82 far 0 99 0 - 9.1-10.0 Violated in 1 structures by 0.00 A. Peak 8828 from cnoeabs.peaks (6.83, -1.12, 18.38 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + QG1 VAL 82 OK 100 100 100 100 3.0-4.1 8720/9941=68...(20) Violated in 0 structures by 0.00 A. Peak 8829 from cnoeabs.peaks (8.12, -1.12, 18.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QG1 VAL 82 OK 100 100 100 100 2.3-3.4 8877=99, 6994/2.1=64...(20) Violated in 0 structures by 0.00 A. Peak 8830 from cnoeabs.peaks (9.54, -1.12, 18.38 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.6-3.8 8925=95, 2.8/8828=75...(24) Violated in 0 structures by 0.00 A. Peak 8831 from cnoeabs.peaks (8.12, 0.42, 24.59 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QG2 VAL 82 OK 100 100 100 100 3.7-4.7 8876=99, 8877/2.1=85...(15) Violated in 10 structures by 0.18 A. Peak 8832 from cnoeabs.peaks (9.53, 3.67, 64.81 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: HE1 TRP 88 + HA ILE 83 OK 99 99 100 100 1.9-2.9 8914=98, 8923/2515=53...(23) Violated in 0 structures by 0.00 A. Peak 8833 from cnoeabs.peaks (7.54, 3.67, 64.81 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.98: H TRP 88 + HA ILE 83 OK 90 100 95 95 4.5-5.5 8885/8824=49...(11) H LYS 86 + HA ILE 83 OK 84 85 100 99 3.1-3.7 10048=71, 3.0/10011=68...(10) H ILE 91 - HA ILE 83 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 8834 from cnoeabs.peaks (6.83, 3.67, 64.81 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.98: HZ2 TRP 88 + HA ILE 83 OK 98 98 100 100 4.1-5.1 2.8/8914=92...(24) Violated in 1 structures by 0.01 A. Peak 8835 from cnoeabs.peaks (6.94, 0.85, 16.44 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.98: HD21 ASN 139 + QG2 ILE 83 OK 98 98 100 100 2.4-3.1 9733=89, 9732/9998=60...(18) QD TYR 112 - QG2 ILE 83 far 0 97 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 8836 from cnoeabs.peaks (9.55, 0.85, 16.44 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 88 + QG2 ILE 83 OK 93 93 100 100 2.3-3.5 8923=89, 8914/2515=58...(29) Violated in 0 structures by 0.00 A. Peak 8838 from cnoeabs.peaks (7.89, 4.43, 55.60 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: HD22 ASN 139 + HA ASN 84 OK 99 100 100 99 2.9-4.7 9747=77, 1.7/9746=73...(11) H ILE 83 + HA ASN 84 OK 98 99 100 100 5.1-5.4 6911/10037=72...(13) Violated in 0 structures by 0.00 A. Peak 8839 from cnoeabs.peaks (7.56, 4.43, 55.60 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: H LYS 86 + HA ASN 84 OK 99 100 100 99 3.9-4.2 6967/3.6=69, 8866/2.9=54...(10) H TRP 88 - HA ASN 84 far 0 81 0 - 8.0-8.5 Violated in 15 structures by 0.05 A. Peak 8850 from cnoeabs.peaks (1.71, 2.71, 37.92 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 86 + HB2 ASN 84 OK 98 98 100 100 5.2-7.5 8853/3.0=100, ~8854=65...(4) HB2 LYS 85 + HB2 ASN 84 OK 97 97 100 100 4.7-5.8 6959/2560=96...(11) HB3 GLU 81 + HB2 ASN 84 OK 89 89 100 100 4.1-6.9 3.0/2439=100, ~2561=89...(13) HB2 GLU 81 + HB2 ASN 84 OK 60 60 100 100 4.6-7.0 3.0/2439=100, ~2561=89...(12) Violated in 0 structures by 0.00 A. Peak 8851 from cnoeabs.peaks (1.53, 2.71, 37.92 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + HB2 ASN 84 OK 98 98 100 100 3.5-5.1 10538=86, 8848/6938=82...(9) HG3 LYS 85 + HB2 ASN 84 OK 90 96 95 99 3.3-6.2 6962/2560=69, 8864=67...(14) HB3 LEU 79 - HB2 ASN 84 far 0 87 0 - 8.6-11.2 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 8852 from cnoeabs.peaks (0.82, 2.71, 37.92 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 80 + HB2 ASN 84 OK 81 81 100 100 3.5-5.1 8847/3.5=100...(11) QD2 LEU 126 - HB2 ASN 84 far 0 65 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 8853 from cnoeabs.peaks (1.71, 4.43, 55.60 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.73: HD2 LYS 86 + HA ASN 84 OK 73 98 90 83 3.3-6.2 2725/8839=50...(6) HB2 LYS 85 - HA ASN 84 far 0 97 0 - 6.0-6.6 HB3 GLU 81 - HA ASN 84 far 0 89 0 - 7.0-8.0 HB2 GLU 81 - HA ASN 84 far 0 60 0 - 7.5-8.1 HB3 ARG 109 - HA ASN 84 far 0 96 0 - 9.0-11.0 HG3 ARG 141 - HA ASN 84 far 0 65 0 - 9.1-13.6 Violated in 3 structures by 0.19 A. Peak 8854 from cnoeabs.peaks (1.37, 4.43, 55.60 ppm; 5.46 A): 1 out of 4 assignments used, quality = 0.84: HG2 LYS 86 + HA ASN 84 OK 84 87 100 96 4.3-6.2 3.0/8853=88, 4.9/8839=67 HB VAL 82 - HA ASN 84 far 0 100 0 - 7.6-7.8 HB2 ARG 109 - HA ASN 84 far 0 99 0 - 8.8-10.8 HG LEU 132 - HA ASN 84 far 0 100 0 - 9.8-10.7 Violated in 18 structures by 0.45 A. Peak 8855 from cnoeabs.peaks (0.84, 4.43, 55.60 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 83 + HA ASN 84 OK 97 97 100 100 3.3-3.7 10037=88, 6925/2.9=64...(21) Violated in 1 structures by 0.00 A. Peak 8860 from cnoeabs.peaks (0.72, 4.22, 55.53 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.54: QD2 LEU 87 + HA LYS 85 OK 54 99 55 100 3.9-6.8 8904=83, 2.1/10064=59...(32) QD1 LEU 87 - HA LYS 85 poor 20 99 20 - 4.4-5.9 Violated in 20 structures by 0.96 A. Peak 8861 from cnoeabs.peaks (2.19, 4.22, 55.53 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 86 + HA LYS 85 OK 99 99 100 99 4.5-5.8 6981/3.6=84, 8863/3.0=48...(10) Violated in 5 structures by 0.13 A. Peak 8862 from cnoeabs.peaks (2.74, 4.22, 55.53 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.68: HB2 ASN 84 + HA LYS 85 OK 68 71 100 97 4.1-4.9 8864/2574=67, ~6955=47...(10) HE3 LYS 76 - HA LYS 85 far 0 81 0 - 8.1-11.5 HE2 LYS 76 - HA LYS 85 far 0 89 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 8864 from cnoeabs.peaks (2.73, 1.52, 25.93 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.75: HB2 ASN 84 + HG3 LYS 85 OK 75 81 95 98 3.3-6.2 4.7/6962=64...(14) HE3 LYS 76 - HG3 LYS 85 far 4 71 5 - 5.3-9.6 HE2 LYS 76 - HG3 LYS 85 far 0 81 0 - 6.8-10.4 Violated in 3 structures by 0.09 A. Peak 8867 from cnoeabs.peaks (8.56, 3.93, 57.01 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H LYS 85 + HA LYS 86 OK 100 100 100 100 4.5-4.8 6967/6979=92...(13) Violated in 20 structures by 0.15 A. Peak 8873 from cnoeabs.peaks (0.72, 3.93, 57.01 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.73: QD2 LEU 87 + HA LYS 86 OK 73 93 80 98 3.8-6.5 2801/6991=68...(13) QD1 LEU 87 - HA LYS 86 far 14 92 15 - 5.0-6.3 QD1 LEU 108 - HA LYS 86 far 0 76 0 - 6.2-8.7 QD2 LEU 108 - HA LYS 86 far 0 99 0 - 8.6-10.6 Violated in 15 structures by 0.65 A. Peak 8875 from cnoeabs.peaks (0.91, 2.18, 28.31 ppm; 4.17 A): 3 out of 9 assignments used, quality = 0.98: QG1 VAL 63 + HB2 GLN 25 OK 77 77 100 100 1.9-5.0 9873=99, 2.1/9830=89...(24) QD2 LEU 29 + HB2 GLN 25 OK 68 78 90 98 2.8-5.3 8073/4.4=46, 8066/2.9=39...(17) QG2 VAL 63 + HB2 GLN 25 OK 66 66 100 100 2.2-4.7 9830=87, 9829/1.8=85...(29) QG2 VAL 80 - HG2 PRO 129 far 0 51 0 - 6.9-7.5 QG2 ILE 136 - HB3 LYS 86 far 0 60 0 - 7.9-11.9 HB2 LEU 64 - HB2 GLN 25 far 0 76 0 - 8.0-11.8 QG1 VAL 53 - HB2 GLN 25 far 0 76 0 - 8.4-11.6 HB2 LEU 108 - HB3 LYS 86 far 0 89 0 - 9.2-12.4 QG2 ILE 91 - HB3 LYS 86 far 0 92 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8878 from cnoeabs.peaks (0.42, 1.23, 42.32 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HB3 LEU 87 OK 100 100 100 100 2.9-5.3 2.1/8808=89, 8880/1.8=81...(34) Violated in 5 structures by 0.21 A. Peak 8879 from cnoeabs.peaks (-1.12, 1.23, 42.32 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 82 + HB3 LEU 87 OK 95 100 95 100 3.0-5.2 8808=96, 8881/1.8=74...(32) Violated in 5 structures by 0.20 A. Peak 8880 from cnoeabs.peaks (0.42, 1.61, 42.32 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 1.9-4.9 11009/1.8=90...(43) HG2 LYS 114 - HB3 LEU 64 far 0 67 0 - 8.8-12.3 Violated in 5 structures by 0.11 A. Peak 8881 from cnoeabs.peaks (-1.11, 1.61, 42.32 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HB2 LEU 87 OK 97 97 100 100 1.9-4.7 8808/1.8=87, 2.1/8880=69...(36) Violated in 4 structures by 0.07 A. Peak 8882 from cnoeabs.peaks (0.42, 0.71, 25.72 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + QD1 LEU 87 OK 100 100 100 100 2.0-3.0 8798=80, 11566/2.1=54...(48) QD2 LEU 132 - QD1 LEU 87 far 0 81 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8883 from cnoeabs.peaks (-1.12, 0.71, 25.72 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 LEU 87 OK 100 100 100 100 3.2-3.9 2.1/8882=79, 8810=78...(35) Violated in 4 structures by 0.03 A. Peak 8886 from cnoeabs.peaks (2.94, 1.61, 42.32 ppm; 3.56 A): 0 out of 5 assignments used, quality = 0.00: HE3 LYS 85 - HB2 LEU 87 poor 20 100 20 - 3.3-8.4 HE2 LYS 85 - HB2 LEU 87 far 15 99 15 - 2.9-8.7 HB2 TYR 115 - HB3 LEU 64 far 0 97 0 - 7.8-11.1 HB2 HIS 14 - HB3 LEU 64 far 0 87 0 - 8.9-15.2 HB3 PHE 67 - HB3 LEU 64 far 0 96 0 - 9.8-10.5 Violated in 17 structures by 1.11 A. Peak 8889 from cnoeabs.peaks (2.97, 1.23, 42.32 ppm; 4.99 A): 3 out of 3 assignments used, quality = 0.99: HA VAL 82 + HB3 LEU 87 OK 96 96 100 100 3.6-5.9 2.4/8808=93, 8886/1.8=90...(39) HE3 LYS 85 + HB3 LEU 87 OK 51 68 75 99 4.6-8.6 ~10040=39, 8895/3.2=29...(35) HE2 LYS 85 + HB3 LEU 87 OK 40 81 50 100 4.0-8.8 ~10040=39, 8895/3.2=32...(36) Violated in 1 structures by 0.00 A. Peak 8890 from cnoeabs.peaks (1.55, 0.71, 25.72 ppm; 3.15 A): 5 out of 9 assignments used, quality = 1.00: HG3 LYS 76 + QD1 LEU 87 OK 78 78 100 99 2.0-3.5 3.0/10772=42...(42) HD2 LYS 76 + QD1 LEU 87 OK 73 87 85 99 2.3-4.6 8662=44, 1.8/8665=40...(31) HD2 LYS 85 + QD1 LEU 87 OK 73 87 85 98 2.0-4.3 3.0/10040=46...(38) HG3 LYS 85 + QD1 LEU 87 OK 57 60 95 99 1.9-4.1 1.8/10040=62...(51) HD3 LYS 85 + QD1 LEU 87 OK 47 68 70 98 1.8-4.3 3.0/10040=46...(38) QB ALA 135 - QD1 LEU 87 far 0 68 0 - 6.4-8.3 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 7.7-9.4 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 7.8-10.1 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 8891 from cnoeabs.peaks (1.86, 0.71, 25.72 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 85 + QD1 LEU 87 OK 100 100 100 100 2.2-4.1 3.0/10040=48...(33) HB3 LYS 76 + QD1 LEU 87 OK 99 99 100 100 2.0-3.0 1.8/10772=59...(36) HB3 LEU 126 - QD1 LEU 87 far 0 76 0 - 7.2-10.1 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 8.2-10.3 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 8.3-11.4 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 8892 from cnoeabs.peaks (2.13, 0.71, 25.72 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.95: HG2 GLU 81 + QD1 LEU 87 OK 95 100 95 100 2.4-5.9 1.8/8789=85, 8781=76...(25) HB VAL 73 - QD1 LEU 87 far 0 89 0 - 6.4-7.9 HB2 GLU 75 - QD1 LEU 87 far 0 92 0 - 6.8-7.6 Violated in 1 structures by 0.05 A. Peak 8893 from cnoeabs.peaks (2.29, 0.71, 25.72 ppm; 4.66 A): 3 out of 6 assignments used, quality = 0.98: HG3 GLU 81 + QD1 LEU 87 OK 95 100 95 100 3.4-6.4 8789=93, 1.8/8892=80...(21) HG2 GLU 90 + QD1 LEU 87 OK 41 90 45 100 3.5-6.4 8642/2.1=81, ~10973=53...(29) HG3 GLU 75 + QD1 LEU 87 OK 32 100 35 93 5.0-6.1 8644/10066=36...(15) HG2 GLU 131 - QD1 LEU 87 far 0 92 0 - 9.1-14.1 HG3 GLU 120 - QD1 LEU 87 far 0 68 0 - 9.2-11.8 HG2 GLU 120 - QD1 LEU 87 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 8894 from cnoeabs.peaks (2.75, 0.71, 25.72 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 76 + QD1 LEU 87 OK 100 100 100 100 3.0-4.6 3.0/8662=53, 3.0/8665=49...(35) HE3 LYS 76 + QD1 LEU 87 OK 100 100 100 100 1.9-4.4 3.0/8662=53, 3.0/8665=49...(37) HB3 ASN 84 - QD1 LEU 87 far 11 73 15 - 5.0-7.6 Violated in 0 structures by 0.00 A. Peak 8895 from cnoeabs.peaks (2.96, 0.71, 25.72 ppm; 3.46 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 82 + QD1 LEU 87 OK 87 87 100 100 1.9-3.1 2.4/8883=57, 3.2/8882=53...(40) HE2 LYS 85 + QD1 LEU 87 OK 86 92 95 99 1.9-5.1 3.5/10040=47...(42) HE3 LYS 85 + QD1 LEU 87 OK 78 83 95 99 1.8-5.2 3.5/10040=47...(41) HA VAL 71 - QD1 LEU 87 far 0 99 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 8897 from cnoeabs.peaks (1.85, 0.71, 22.21 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.88: HB3 LYS 85 + QD2 LEU 87 OK 79 93 85 100 2.5-5.4 2.9/8860=39...(38) HB3 LYS 76 + QD2 LEU 87 OK 44 97 45 99 2.8-4.9 1.8/11146=40, ~10772=32...(34) HG LEU 69 - QD2 LEU 87 far 0 96 0 - 7.2-11.4 HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 7.6-10.5 HB3 LEU 126 - QD2 LEU 87 far 0 99 0 - 9.1-11.5 Violated in 3 structures by 0.02 A. Peak 8898 from cnoeabs.peaks (2.02, 0.71, 22.21 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.74: HB2 GLU 90 + QD2 LEU 87 OK 74 100 75 98 2.5-4.8 10076=40, 2917/8954=40...(25) HB3 GLU 90 - QD2 LEU 87 far 4 83 5 - 3.4-5.7 Violated in 16 structures by 0.50 A. Peak 8899 from cnoeabs.peaks (2.28, 0.71, 22.21 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.81: HG3 GLU 90 + QD2 LEU 87 OK 66 81 85 96 1.9-4.5 3.0/8898=43, 9807=39...(25) HG2 GLU 90 + QD2 LEU 87 OK 43 100 45 97 2.9-4.6 3.0/8898=43, 1.8/9807=40...(27) HG3 GLU 81 - QD2 LEU 87 far 0 98 0 - 4.6-7.4 HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 5.0-7.7 HG2 MET 113 - QD2 LEU 87 far 0 65 0 - 9.7-15.9 HG2 GLU 120 - QD2 LEU 87 far 0 81 0 - 10.0-13.6 Violated in 13 structures by 0.09 A. Peak 8900 from cnoeabs.peaks (2.77, 0.71, 22.21 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + QD2 LEU 87 OK 99 99 100 100 1.8-4.2 8894/2.1=34, 3.0/8665=29...(34) HE2 LYS 76 + QD2 LEU 87 OK 87 97 90 100 2.0-5.2 8894/2.1=34, 3.0/8665=29...(32) HB3 ASN 84 - QD2 LEU 87 far 0 95 0 - 6.1-9.0 HG3 MET 113 - QD2 LEU 87 far 0 85 0 - 9.3-15.3 Violated in 1 structures by 0.00 A. Peak 8901 from cnoeabs.peaks (2.97, 0.71, 22.21 ppm; 3.82 A): 3 out of 6 assignments used, quality = 0.99: HA VAL 82 + QD2 LEU 87 OK 96 96 100 100 1.8-4.6 2.4/10055=67...(40) HE2 LYS 85 + QD2 LEU 87 OK 64 81 80 100 1.9-5.8 ~10040=29, 8895/2.1=28...(45) HE3 LYS 85 + QD2 LEU 87 OK 54 68 80 100 1.9-5.3 ~10040=29, 4.8/8897=26...(44) HA VAL 71 - QD2 LEU 87 far 0 100 0 - 9.1-11.9 HE2 LYS 93 - QD2 LEU 87 far 0 83 0 - 9.6-12.5 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 8903 from cnoeabs.peaks (4.15, 0.71, 25.72 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HA LYS 76 + QD1 LEU 87 OK 100 100 100 100 3.1-3.9 8652=79, 2.9/10772=75...(36) HA TRP 88 - QD1 LEU 87 far 5 90 5 - 5.1-6.2 HG1 THR 74 - QD1 LEU 87 far 0 90 0 - 7.7-8.6 HA LEU 126 - QD1 LEU 87 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 8904 from cnoeabs.peaks (4.23, 0.71, 22.21 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.54: HA LYS 85 + QD2 LEU 87 OK 54 99 55 100 3.9-6.8 8860=97, 10064/2.1=65...(32) HB THR 92 - QD2 LEU 87 far 0 95 0 - 8.4-11.2 HA LYS 93 - QD2 LEU 87 far 0 95 0 - 9.3-11.2 Violated in 17 structures by 0.76 A. Peak 8906 from cnoeabs.peaks (8.57, 0.71, 22.21 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.80: H LYS 85 + QD2 LEU 87 OK 80 100 80 100 4.1-6.5 3.0/8860=61...(24) H LEU 72 - QD2 LEU 87 far 0 100 0 - 7.4-10.4 Violated in 20 structures by 0.72 A. Peak 8907 from cnoeabs.peaks (8.54, 0.71, 25.72 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.87: H LYS 85 + QD1 LEU 87 OK 87 87 100 100 3.3-5.1 3.0/10064=69...(23) H LEU 72 - QD1 LEU 87 far 0 71 0 - 7.8-8.8 Violated in 4 structures by 0.06 A. Peak 8911 from cnoeabs.peaks (9.55, 7.49, 128.32 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 88 + HD1 TRP 88 OK 93 93 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8926 from cnoeabs.peaks (1.12, 7.49, 128.32 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HD1 TRP 88 OK 100 100 100 100 2.0-3.4 9210=96, 8922/2.6=60...(13) Violated in 0 structures by 0.00 A. Peak 8927 from cnoeabs.peaks (1.12, 3.07, 29.09 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB3 TRP 88 OK 100 100 100 100 1.9-2.6 9211/1.8=93, 9215/3.0=66...(12) Violated in 0 structures by 0.00 A. Peak 8928 from cnoeabs.peaks (1.12, 3.30, 29.09 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB2 TRP 88 OK 100 100 100 100 1.9-3.0 9211=100, 8927/1.8=82...(11) Violated in 0 structures by 0.00 A. Peak 8929 from cnoeabs.peaks (0.91, 4.17, 60.43 ppm; 3.99 A): 1 out of 9 assignments used, quality = 0.92: QG2 ILE 91 + HA TRP 88 OK 92 92 100 100 3.9-4.3 8976=87, 2.1/2953=74...(23) HB2 LEU 108 - HA TRP 88 far 0 89 0 - 4.9-6.3 QG2 VAL 80 - HA GLU 120 far 0 72 0 - 6.9-9.3 QD1 ILE 101 - HA TRP 88 far 0 68 0 - 7.8-12.1 QG2 ILE 101 - HA TRP 88 far 0 60 0 - 8.3-10.4 QD2 LEU 29 - HA PHE 38 far 0 89 0 - 8.3-11.9 QG2 ILE 91 - HA GLU 120 far 0 77 0 - 9.2-11.5 QG1 VAL 53 - HA PHE 38 far 0 87 0 - 9.7-13.0 HB2 LEU 64 - HA TRP 88 far 0 99 0 - 9.9-11.7 Violated in 16 structures by 0.09 A. Peak 8930 from cnoeabs.peaks (0.32, 4.17, 60.43 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.99: QD1 ILE 91 + HA TRP 88 OK 99 99 100 100 3.0-3.6 8991=91, 2.1/8989=80...(28) HG2 LYS 123 - HA PHE 38 far 9 62 15 - 4.9-8.6 HG2 LYS 123 - HA GLU 120 far 9 61 15 - 5.0-7.6 QD2 LEU 42 - HA PHE 38 far 4 85 5 - 5.4-6.2 QD2 LEU 42 - HA GLU 120 far 0 85 0 - 6.8-8.9 QD1 ILE 91 - HA GLU 120 far 0 87 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 8931 from cnoeabs.peaks (-1.13, 4.17, 60.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 82 + HA TRP 88 OK 99 99 100 100 2.1-2.8 8826=92, 11029/8991=57...(29) QG1 VAL 82 - HA GLU 120 far 0 87 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 8932 from cnoeabs.peaks (0.76, 4.17, 60.43 ppm; 4.27 A): 4 out of 14 assignments used, quality = 1.00: QG2 VAL 73 + HA TRP 88 OK 100 100 100 100 4.2-5.0 8593/8991=64...(18) QD1 LEU 108 + HA TRP 88 OK 97 97 100 100 3.1-4.8 10168=77, 9913/7046=63...(20) QD2 LEU 108 + HA TRP 88 OK 53 65 85 96 4.5-7.3 2.1/10168=64, 9266=30...(16) QG2 THR 74 + HA GLU 120 OK 29 54 100 53 3.4-4.8 8618=15, 9438/2.9=14...(11) QD1 LEU 79 - HA TRP 88 far 0 73 0 - 5.9-8.4 QD1 LEU 79 - HA GLU 120 far 0 59 0 - 6.0-9.2 QD1 LEU 72 - HA TRP 88 far 0 100 0 - 6.3-7.9 QD2 LEU 95 - HA TRP 88 far 0 83 0 - 6.4-9.3 QG2 VAL 73 - HA GLU 120 far 0 89 0 - 6.8-9.3 QD2 LEU 72 - HA TRP 88 far 0 100 0 - 7.3-7.8 QG2 THR 74 - HA PHE 38 far 0 55 0 - 9.0-10.9 QG2 THR 74 - HA TRP 88 far 0 68 0 - 9.2-9.8 QD1 ILE 136 - HA GLU 120 far 0 89 0 - 9.4-13.1 QD1 ILE 136 - HA TRP 88 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8937 from cnoeabs.peaks (3.61, 6.83, 113.40 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 109 + HZ2 TRP 88 OK 100 100 100 100 1.9-2.4 9267=100, 9268/2.5=95...(24) Violated in 0 structures by 0.00 A. Peak 8938 from cnoeabs.peaks (9.55, 6.83, 113.40 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 88 + HZ2 TRP 88 OK 96 96 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8939 from cnoeabs.peaks (1.89, 6.83, 113.40 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.82: HG13 ILE 83 + HZ2 TRP 88 OK 82 82 100 100 2.2-2.9 2.1/10039=100...(31) HB3 GLN 111 - HZ2 TRP 88 far 15 100 15 - 7.6-8.3 HB3 LEU 69 - HZ2 TRP 88 far 14 96 15 - 7.4-9.4 HB ILE 136 - HZ2 TRP 88 far 4 86 5 - 7.7-9.8 HB2 LYS 86 - HZ2 TRP 88 far 0 78 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 8940 from cnoeabs.peaks (1.84, 6.83, 113.40 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.91: HG LEU 69 + HZ2 TRP 88 OK 91 91 100 100 5.8-7.1 2.1/9886=95, ~9888=87...(9) HB VAL 80 - HZ2 TRP 88 far 0 65 0 - 8.2-9.0 HB3 LYS 76 - HZ2 TRP 88 far 0 94 0 - 8.2-9.9 HB3 LYS 85 - HZ2 TRP 88 far 0 88 0 - 9.0-11.7 HB3 LEU 126 - HZ2 TRP 88 far 0 100 0 - 9.7-13.6 Violated in 2 structures by 0.02 A. Peak 8941 from cnoeabs.peaks (1.55, 6.83, 113.40 ppm; 5.19 A): 3 out of 8 assignments used, quality = 1.00: HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 2.0-4.0 3.9/9267=71...(26) HB3 LEU 79 + HZ2 TRP 88 OK 90 100 90 100 3.4-6.6 3.1/8720=95, 3.1/8718=78...(15) HG3 ARG 109 + HZ2 TRP 88 OK 70 70 100 100 1.8-4.4 3.9/9267=71...(22) HG3 LYS 76 - HZ2 TRP 88 far 0 65 0 - 8.5-11.6 HD3 LYS 85 - HZ2 TRP 88 far 0 80 0 - 9.2-12.7 HD2 LYS 76 - HZ2 TRP 88 far 0 75 0 - 9.6-12.4 HB2 LEU 126 - HZ2 TRP 88 far 0 91 0 - 9.7-14.4 HD2 LYS 85 - HZ2 TRP 88 far 0 94 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 8942 from cnoeabs.peaks (1.31, 6.83, 113.40 ppm; 5.81 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 3.8-6.2 2.1/8720=100...(20) HG12 ILE 83 + HZ2 TRP 88 OK 99 99 100 100 2.0-3.5 2.1/10039=100...(23) HG2 LYS 85 - HZ2 TRP 88 far 0 98 0 - 8.4-10.6 HG LEU 87 - HZ2 TRP 88 far 0 96 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 8943 from cnoeabs.peaks (0.77, 6.83, 113.40 ppm; 4.02 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HZ2 TRP 88 OK 99 99 100 100 1.8-4.0 8720=99, 8721/2.5=78...(25) QG2 VAL 73 + HZ2 TRP 88 OK 83 84 100 98 3.7-4.9 8554=72, 8556/2.5=53...(15) QD1 ILE 136 - HZ2 TRP 88 far 13 86 15 - 4.8-7.1 QD1 LEU 108 - HZ2 TRP 88 far 0 62 0 - 5.0-6.7 QG1 VAL 80 - HZ2 TRP 88 far 0 78 0 - 6.9-7.8 QG2 THR 74 - HZ2 TRP 88 far 0 98 0 - 8.2-8.9 QD2 LEU 126 - HZ2 TRP 88 far 0 90 0 - 8.2-12.3 QD2 LEU 95 - HZ2 TRP 88 far 0 100 0 - 9.0-11.6 QD1 LEU 72 - HZ2 TRP 88 far 0 88 0 - 9.8-11.4 QD2 LEU 72 - HZ2 TRP 88 far 0 94 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8944 from cnoeabs.peaks (0.78, 6.43, 122.14 ppm; 4.39 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HH2 TRP 88 OK 99 99 100 100 1.9-4.8 8721=98, 8720/2.5=91...(22) QG2 VAL 73 + HH2 TRP 88 OK 82 83 100 100 2.2-3.5 8556=75, 8555/2.4=61...(14) QD1 LEU 108 + HH2 TRP 88 OK 28 60 50 93 4.9-5.6 9960/2.4=39, 9959/4.3=32...(15) QD1 ILE 136 - HH2 TRP 88 far 0 85 0 - 6.4-8.6 QG2 THR 74 - HH2 TRP 88 far 0 99 0 - 6.9-7.5 QD2 LEU 95 - HH2 TRP 88 far 0 100 0 - 7.2-9.9 QD2 LEU 126 - HH2 TRP 88 far 0 92 0 - 7.5-11.7 QG1 VAL 80 - HH2 TRP 88 far 0 80 0 - 8.2-9.1 QD1 LEU 72 - HH2 TRP 88 far 0 87 0 - 8.3-10.3 QD2 LEU 72 - HH2 TRP 88 far 0 93 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8945 from cnoeabs.peaks (0.75, 6.53, 121.14 ppm; 4.94 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + HZ3 TRP 88 OK 100 100 100 100 3.4-4.3 9916=97, 9914/2.5=92...(24) QG2 VAL 73 + HZ3 TRP 88 OK 99 99 100 100 2.0-2.7 8555=99, 8556/2.4=89...(14) QD2 LEU 108 + HZ3 TRP 88 OK 87 87 100 100 2.8-4.8 2.1/9916=86...(22) QD2 LEU 95 - HZ3 TRP 88 poor 7 60 35 32 5.3-8.1 2143/8458=23, 8970/8999=9 QD1 LEU 72 - HZ3 TRP 88 far 0 98 0 - 6.3-8.9 QD2 LEU 72 - HZ3 TRP 88 far 0 95 0 - 6.6-7.8 QD1 ILE 136 - HZ3 TRP 88 far 0 99 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 8946 from cnoeabs.peaks (0.94, 6.53, 121.14 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 108 + HZ3 TRP 88 OK 95 95 100 100 2.3-4.0 3.2/9916=78, 10547=73...(20) QG2 ILE 91 + HZ3 TRP 88 OK 92 92 100 100 1.9-3.5 8999=87, 8998/2.5=85...(20) HB2 LEU 64 - HZ3 TRP 88 far 0 76 0 - 8.0-8.9 QD1 LEU 29 - HZ3 TRP 88 far 0 83 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8947 from cnoeabs.peaks (1.16, 4.29, 59.11 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 92 + HA ARG 89 OK 97 98 100 99 2.7-3.6 2.1/2999=66...(10) QD1 LEU 69 - HA ARG 89 far 0 100 0 - 6.8-7.8 HB3 LEU 108 - HA ARG 89 far 0 76 0 - 7.0-8.5 HB2 LEU 72 - HA ARG 89 far 0 100 0 - 8.0-8.8 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 8948 from cnoeabs.peaks (0.87, 4.29, 59.11 ppm; 5.48 A): 1 out of 6 assignments used, quality = 0.44: QD1 LEU 97 + HA ARG 89 OK 44 99 45 100 4.5-7.2 9027/8947=98...(6) QD2 LEU 97 - HA ARG 89 far 10 68 15 - 5.4-8.5 QD1 ILE 101 - HA ARG 89 poor 10 95 25 43 5.7-9.9 9019/2999=17...(4) QG2 ILE 101 - HA ARG 89 far 5 97 5 - 6.3-9.4 QD1 LEU 64 - HA ARG 89 far 0 95 0 - 8.4-10.0 QG2 ILE 83 - HA ARG 89 far 0 89 0 - 9.7-10.9 Violated in 18 structures by 0.94 A. Peak 8949 from cnoeabs.peaks (1.26, 4.29, 59.11 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.84: QB ALA 104 + HA ARG 89 OK 74 87 95 90 3.7-5.6 9197/8947=67...(7) QG2 THR 99 + HA ARG 89 OK 40 100 45 89 3.9-10.7 9154/2852=56...(6) HB3 LEU 97 - HA ARG 89 far 0 99 0 - 6.0-9.8 HB3 LEU 87 - HA ARG 89 far 0 57 0 - 6.8-7.4 QG2 THR 102 - HA ARG 89 far 0 100 0 - 8.7-12.4 Violated in 7 structures by 0.16 A. Peak 8952 from cnoeabs.peaks (5.01, 4.29, 59.11 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.98: HG1 THR 92 + HA ARG 89 OK 98 100 100 98 2.1-4.0 3.0/8947=73, 2.8/2999=69...(5) Violated in 0 structures by 0.00 A. Peak 8957 from cnoeabs.peaks (0.78, 4.08, 58.53 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.21: QD1 LEU 72 + HA GLU 90 OK 21 85 55 45 4.3-6.1 8962/5.0=22...(5) QD2 LEU 72 - HA GLU 90 far 0 92 0 - 5.4-6.6 QD2 LEU 95 - HA GLU 90 far 0 100 0 - 6.4-9.1 QG2 VAL 73 - HA GLU 90 far 0 81 0 - 7.8-8.3 Violated in 20 structures by 0.84 A. Peak 8962 from cnoeabs.peaks (0.77, 3.70, 62.58 ppm; 3.20 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 72 + HA ILE 91 OK 96 100 100 97 3.2-3.7 8542/2987=45, 2198=32...(25) QD1 LEU 72 + HA ILE 91 OK 95 98 100 97 2.0-4.1 8541/2987=42...(24) QD2 LEU 95 + HA ILE 91 OK 39 97 55 73 3.4-6.4 9035/7082=24, 9075=13...(17) QG2 VAL 73 - HA ILE 91 far 0 97 0 - 4.3-4.7 QD1 LEU 108 - HA ILE 91 far 0 83 0 - 4.6-6.0 QD1 LEU 79 - HA ILE 91 far 0 92 0 - 7.8-10.7 QG2 THR 74 - HA ILE 91 far 0 89 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8963 from cnoeabs.peaks (1.78, 3.70, 62.58 ppm; 4.52 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 72 + HA ILE 91 OK 100 100 100 100 1.9-4.1 2.1/8962=57...(23) HB3 LEU 72 + HA ILE 91 OK 71 71 100 100 2.3-3.0 3.0/11545=50...(27) HG LEU 95 + HA ILE 91 OK 42 71 90 65 4.7-5.6 2.1/9075=23, 9064/4.9=14...(11) Violated in 0 structures by 0.00 A. Peak 8964 from cnoeabs.peaks (4.00, 3.70, 62.58 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.86: HA LEU 69 + HA ILE 91 OK 86 99 95 91 4.2-5.2 11533/2963=72...(10) HA GLU 75 - HA ILE 91 far 0 65 0 - 8.9-9.9 Violated in 20 structures by 0.51 A. Peak 8967 from cnoeabs.peaks (0.75, 2.39, 35.83 ppm; 4.03 A): 4 out of 6 assignments used, quality = 1.00: QG2 VAL 73 + HB ILE 91 OK 100 100 100 100 3.7-4.2 8593/3.2=73, 8970/2.1=54...(31) QD1 LEU 108 + HB ILE 91 OK 100 100 100 100 2.3-3.6 9944=65, 9913/7055=63...(20) QD2 LEU 108 + HB ILE 91 OK 75 81 95 98 2.6-5.1 2.1/9944=50, ~10173=35...(18) QD2 LEU 95 + HB ILE 91 OK 26 68 55 70 3.6-6.6 2.1/9071=20...(13) QD1 LEU 72 - HB ILE 91 far 5 99 5 - 4.1-6.4 QD2 LEU 72 - HB ILE 91 far 0 97 0 - 5.2-5.9 Violated in 0 structures by 0.00 A. Peak 8968 from cnoeabs.peaks (1.14, 2.39, 35.83 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HB ILE 91 OK 96 96 100 100 2.7-3.4 7076/7069=76...(13) HB2 LEU 72 + HB ILE 91 OK 73 73 100 100 4.1-5.0 8971/2.1=48, ~8535=44...(45) QD1 LEU 69 + HB ILE 91 OK 69 73 100 95 2.4-3.5 8971/2.1=49, 9895/3.2=41...(15) QB ALA 105 - HB ILE 91 far 4 73 5 - 5.1-7.0 HG2 LYS 76 - HB ILE 91 far 0 78 0 - 6.1-8.9 HG LEU 64 - HB ILE 91 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 8969 from cnoeabs.peaks (1.15, 3.70, 62.58 ppm; 4.26 A): 4 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HA ILE 91 OK 99 99 100 100 4.6-5.1 7076/3.6=73, 9005/2.9=70...(12) HB2 LEU 72 + HA ILE 91 OK 87 87 100 100 1.8-2.7 3.1/8962=46...(25) QD1 LEU 69 + HA ILE 91 OK 85 87 100 98 3.8-4.6 9895/2987=53...(16) HG2 LYS 76 + HA ILE 91 OK 28 90 35 90 4.7-6.9 8979/2987=81...(8) QB ALA 105 - HA ILE 91 far 0 57 0 - 7.2-9.0 HG LEU 64 - HA ILE 91 far 0 97 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (0.76, 0.93, 18.02 ppm; 2.51 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QG2 ILE 91 OK 98 100 100 98 1.8-2.1 8593/2989=35...(33) QD2 LEU 72 + QG2 ILE 91 OK 60 99 65 93 2.9-4.0 8542/2989=28...(33) QD2 LEU 108 + QG2 ILE 91 OK 37 71 65 81 2.8-4.3 3503=20, ~9944=16...(21) QD2 LEU 95 + QG2 ILE 91 OK 22 78 60 46 2.2-4.9 4.9/9057=10, 8473/9894=7...(16) QD1 LEU 108 - QG2 ILE 91 far 10 98 10 - 2.9-4.6 QD1 LEU 72 - QG2 ILE 91 far 5 100 5 - 2.4-4.3 QD1 LEU 79 - QG2 ILE 91 far 0 68 0 - 4.7-7.4 QG2 THR 74 - QG2 ILE 91 far 0 63 0 - 5.6-6.1 QD1 ILE 136 - QG2 ILE 91 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 8971 from cnoeabs.peaks (1.16, 0.93, 18.02 ppm; 2.69 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 72 + QG2 ILE 91 OK 98 100 100 98 1.9-2.7 8537/3.3=22, 1.8/8535=20...(47) QD1 LEU 69 + QG2 ILE 91 OK 97 100 100 97 1.8-2.0 9894=58, 2037/11533=31...(23) QG2 THR 92 - QG2 ILE 91 far 0 97 0 - 3.8-4.5 HB3 LEU 108 - QG2 ILE 91 far 0 78 0 - 3.8-5.7 HG2 LYS 76 - QG2 ILE 91 far 0 100 0 - 4.0-6.5 HG LEU 64 - QG2 ILE 91 far 0 68 0 - 6.8-7.7 QD1 LEU 26 - QG2 ILE 91 far 0 92 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 8972 from cnoeabs.peaks (1.78, 0.93, 18.02 ppm; 3.41 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 72 + QG2 ILE 91 OK 100 100 100 100 3.2-3.8 3.0/8971=33, 3.7/8539=29...(42) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 1.8-2.2 1.8/8971=45, 3.0/8539=32...(48) HG LEU 95 + QG2 ILE 91 OK 23 76 50 60 3.5-4.8 7118/9057=23, ~9071=9...(15) HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.1-9.3 HG2 PRO 57 - QG2 ILE 91 far 0 100 0 - 8.7-10.4 HB ILE 83 - QG2 ILE 91 far 0 60 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8975 from cnoeabs.peaks (4.00, 0.93, 18.02 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 69 + QG2 ILE 91 OK 100 100 100 100 1.9-2.6 11533=99, 8964/2963=60...(15) HA GLU 75 - QG2 ILE 91 far 0 87 0 - 7.5-8.1 HB THR 107 - QG2 ILE 91 far 0 81 0 - 7.7-9.1 HA MET 113 - QG2 ILE 91 far 0 100 0 - 8.6-10.2 HA GLU 81 - QG2 ILE 91 far 0 68 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8976 from cnoeabs.peaks (4.18, 0.93, 18.02 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.99: HA TRP 88 + QG2 ILE 91 OK 99 99 100 100 3.9-4.3 8929=73, 2953/2.1=66...(23) HG1 THR 74 - QG2 ILE 91 far 0 99 0 - 5.8-6.6 HA LYS 76 - QG2 ILE 91 far 0 71 0 - 7.0-7.9 HA PHE 67 - QG2 ILE 91 far 0 89 0 - 7.3-8.0 HA LEU 64 - QG2 ILE 91 far 0 99 0 - 7.5-8.3 HA GLU 120 - QG2 ILE 91 far 0 93 0 - 9.2-11.5 Violated in 20 structures by 0.30 A. Peak 8977 from cnoeabs.peaks (0.76, 0.32, 10.52 ppm; 2.58 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + QD1 ILE 91 OK 99 100 100 99 2.4-2.8 8593=64, 2.1/8978=30...(30) QD1 LEU 72 + QD1 ILE 91 OK 86 100 90 96 3.1-3.9 8541=37, 2.1/8542=35...(27) QD2 LEU 72 - QD1 ILE 91 far 0 100 0 - 3.7-4.4 QD2 LEU 95 - QD1 ILE 91 far 0 89 0 - 4.6-7.0 QD1 LEU 108 - QD1 ILE 91 far 0 93 0 - 4.6-5.5 QD1 LEU 79 - QD1 ILE 91 far 0 81 0 - 4.9-7.3 QG2 THR 74 - QD1 ILE 91 far 0 76 0 - 5.7-6.1 QD1 ILE 136 - QD1 ILE 91 far 0 100 0 - 9.1-10.8 Violated in 1 structures by 0.00 A. Peak 8978 from cnoeabs.peaks (0.09, 0.32, 10.52 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 73 + QD1 ILE 91 OK 93 93 100 100 3.8-4.1 2.1/8593=87, 8586=82...(35) Violated in 18 structures by 0.12 A. Peak 8979 from cnoeabs.peaks (1.15, 0.32, 10.52 ppm; 3.05 A): 2 out of 6 assignments used, quality = 0.98: HB2 LEU 72 + QD1 ILE 91 OK 86 87 100 99 1.8-2.0 3.2/8542=39, 3.1/8541=38...(33) HG2 LYS 76 + QD1 ILE 91 OK 85 90 95 99 2.2-4.5 3.0/8666=39, 8658=37...(23) QD1 LEU 69 - QD1 ILE 91 far 0 87 0 - 4.2-4.5 QG2 THR 92 - QD1 ILE 91 far 0 99 0 - 4.9-5.2 QB ALA 105 - QD1 ILE 91 far 0 57 0 - 6.0-6.9 HG LEU 64 - QD1 ILE 91 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8980 from cnoeabs.peaks (1.53, 0.32, 10.52 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 76 + QD1 ILE 91 OK 100 100 100 100 1.8-4.0 1.8/8979=78, 8661=51...(18) HD2 LYS 76 + QD1 ILE 91 OK 70 100 70 100 2.3-4.7 8663=67, 1.8/8666=64...(15) HG3 LYS 85 - QD1 ILE 91 far 0 97 0 - 5.4-7.1 HG2 LYS 93 - QD1 ILE 91 far 0 100 0 - 6.6-8.9 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 6.7-8.3 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 8981 from cnoeabs.peaks (1.80, 0.32, 10.52 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 72 + QD1 ILE 91 OK 97 97 100 100 2.7-3.3 3.2/8542=48, 3.1/8541=48...(28) HG LEU 72 + QD1 ILE 91 OK 88 93 95 100 3.2-4.6 2.1/8542=63, 2.1/8541=61...(24) HB3 MET 68 - QD1 ILE 91 far 0 71 0 - 7.4-7.9 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 9.1-9.9 HB VAL 80 - QD1 ILE 91 far 0 85 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8982 from cnoeabs.peaks (2.01, 0.32, 10.52 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 90 + QD1 ILE 91 OK 96 97 100 99 3.4-4.4 2930/2986=58...(12) HB2 GLU 90 + QD1 ILE 91 OK 95 96 100 99 2.4-3.0 2923/2986=56, 10077=53...(14) QE MET 59 - QD1 ILE 91 far 0 68 0 - 7.2-8.6 QE MET 113 - QD1 ILE 91 far 0 76 0 - 7.7-10.6 HB2 GLN 111 - QD1 ILE 91 far 0 87 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 8983 from cnoeabs.peaks (2.75, 0.32, 10.52 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: HE2 LYS 76 + QD1 ILE 91 OK 98 99 100 100 1.9-4.1 3.0/8666=61, 3.0/8663=57...(24) HE3 LYS 76 + QD1 ILE 91 OK 95 96 100 100 2.1-4.5 3.0/8666=61, 3.0/8663=57...(24) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.9-8.3 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 8.9-11.9 HG3 MET 113 - QD1 ILE 91 far 0 100 0 - 9.2-12.2 HG3 GLN 111 - QD1 ILE 91 far 0 57 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 8985 from cnoeabs.peaks (3.20, 0.32, 10.52 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 73 + QD1 ILE 91 OK 99 99 100 100 1.9-2.4 8582=91, 3.2/8593=52...(39) HD3 ARG 124 - QD1 ILE 91 far 0 81 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 8986 from cnoeabs.peaks (2.05, 1.05, 27.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: HB2 GLU 90 + HG13 ILE 91 OK 76 76 100 100 3.5-5.2 4.7/7058=96...(9) Violated in 0 structures by 0.00 A. Peak 8989 from cnoeabs.peaks (4.17, 1.05, 27.10 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: HA TRP 88 + HG13 ILE 91 OK 100 100 100 100 1.9-2.6 8929=94, 10067/1.8=76...(20) HA LYS 76 - HG13 ILE 91 far 0 81 0 - 7.4-9.1 HG1 THR 74 - HG13 ILE 91 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (3.84, 0.32, 10.52 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 72 + QD1 ILE 91 OK 99 99 100 100 3.6-4.1 8538=71, 2.9/9002=59...(26) HA MET 68 - QD1 ILE 91 far 0 100 0 - 7.1-7.5 HA LEU 66 - QD1 ILE 91 far 0 89 0 - 8.8-9.3 HB2 SER 127 - QD1 ILE 91 far 0 100 0 - 9.1-12.3 HA ALA 104 - QD1 ILE 91 far 0 100 0 - 9.2-10.7 Violated in 1 structures by 0.00 A. Peak 8991 from cnoeabs.peaks (4.16, 0.32, 10.52 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.95: HA TRP 88 + QD1 ILE 91 OK 95 95 100 100 3.0-3.6 8930=69, 8976/2989=55...(26) HA LYS 76 - QD1 ILE 91 far 10 100 10 - 4.7-5.8 HG1 THR 74 - QD1 ILE 91 far 0 95 0 - 5.8-6.5 HA GLU 120 - QD1 ILE 91 far 0 99 0 - 9.7-11.7 HA LEU 126 - QD1 ILE 91 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 8993 from cnoeabs.peaks (7.20, 0.32, 10.52 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + QD1 ILE 91 OK 100 100 100 100 3.7-4.3 8998/2989=74...(16) Violated in 3 structures by 0.01 A. Peak 8994 from cnoeabs.peaks (6.79, 0.32, 10.52 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: H LYS 76 + QD1 ILE 91 OK 100 100 100 100 3.6-4.5 8650=65, 6814/8979=63...(22) QE TYR 112 - QD1 ILE 91 far 5 97 5 - 5.2-6.0 QD PHE 67 - QD1 ILE 91 far 0 63 0 - 8.9-9.3 Violated in 5 structures by 0.04 A. Peak 8995 from cnoeabs.peaks (6.54, 0.32, 10.52 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.92: HZ3 TRP 88 + QD1 ILE 91 OK 92 92 100 100 3.7-4.9 8999/2989=76...(20) Violated in 4 structures by 0.05 A. Peak 8996 from cnoeabs.peaks (8.01, 0.32, 10.52 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.98: H VAL 73 + QD1 ILE 91 OK 98 98 100 100 2.6-3.7 8577=97, 3.0/8985=66...(25) Violated in 0 structures by 0.00 A. Peak 8997 from cnoeabs.peaks (7.20, 1.05, 27.10 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + HG13 ILE 91 OK 100 100 100 100 2.0-3.1 8993/2.1=80...(18) Violated in 0 structures by 0.00 A. Peak 8998 from cnoeabs.peaks (7.21, 0.93, 18.02 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.98: HE3 TRP 88 + QG2 ILE 91 OK 98 99 100 100 2.8-3.6 2.5/8999=60...(19) Violated in 0 structures by 0.00 A. Peak 8999 from cnoeabs.peaks (6.53, 0.93, 18.02 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: HZ3 TRP 88 + QG2 ILE 91 OK 100 100 100 100 1.9-3.5 2.5/8998=66...(20) Violated in 0 structures by 0.00 A. Peak 9001 from cnoeabs.peaks (7.80, 3.70, 62.58 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.96: H GLY 94 + HA ILE 91 OK 96 98 100 97 3.4-4.3 7096/7082=54...(13) Violated in 4 structures by 0.03 A. Peak 9002 from cnoeabs.peaks (8.58, 0.32, 10.52 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.95: H LEU 72 + QD1 ILE 91 OK 95 95 100 100 4.3-4.6 3.0/8996=69, 2.9/8990=65...(29) H LYS 85 - QD1 ILE 91 far 0 83 0 - 7.0-7.7 Violated in 20 structures by 0.30 A. Peak 9003 from cnoeabs.peaks (7.55, 3.65, 66.86 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.99: H LEU 95 + HA THR 92 OK 96 96 100 100 3.3-4.0 7123/9086=71...(19) H ILE 91 + HA THR 92 OK 83 83 100 100 5.2-5.4 7067/2.9=73...(15) H TRP 88 - HA THR 92 far 0 95 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (7.53, 1.15, 22.16 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: H ILE 91 + QG2 THR 92 OK 100 100 100 100 3.8-4.5 7067/7076=70...(18) H LEU 95 - QG2 THR 92 far 0 97 0 - 5.0-5.6 H TRP 88 - QG2 THR 92 far 0 98 0 - 5.5-6.3 HD21 ASN 54 - QG2 THR 18 far 0 21 0 - 7.4-20.2 H LYS 86 - QG2 THR 92 far 0 65 0 - 9.1-9.9 Violated in 19 structures by 0.28 A. Peak 9008 from cnoeabs.peaks (5.01, 4.24, 67.71 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 92 + HB THR 92 OK 99 99 100 100 2.1-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 9009 from cnoeabs.peaks (5.03, 1.15, 22.16 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.97: HG1 THR 92 + QG2 THR 92 OK 97 97 100 100 2.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 9011 from cnoeabs.peaks (3.10, 1.15, 22.16 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.97: HA ALA 105 + QG2 THR 92 OK 92 95 100 97 2.7-4.1 9198/9197=69...(9) HB3 TRP 88 + QG2 THR 92 OK 57 60 100 95 3.1-5.1 1.8/9032=76...(8) HB3 HIS 10 - QG2 THR 18 far 0 40 0 - 6.2-17.5 HB3 ASN 96 - QG2 THR 92 far 0 92 0 - 7.1-8.6 HB3 PHE 106 - QG2 THR 92 far 0 65 0 - 7.2-8.7 HB3 ASN 96 - QG2 THR 18 far 0 33 0 - 8.1-22.3 HD2 ARG 109 - QG2 THR 92 far 0 89 0 - 8.8-10.9 HA LEU 79 - QG2 THR 92 far 0 63 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 9016 from cnoeabs.peaks (1.68, 3.65, 66.86 ppm; 3.78 A): 3 out of 9 assignments used, quality = 0.98: HG LEU 97 + HA THR 92 OK 95 100 95 100 2.1-5.4 2.1/9116=75, 2.1/9124=46...(47) HB2 LEU 95 + HA THR 92 OK 52 95 55 99 2.1-5.9 3.1/9067=60, 4.6/9086=36...(27) HB3 LEU 95 + HA THR 92 OK 32 73 45 98 2.2-5.5 3.1/9067=60, 4.6/9086=36...(22) HB2 MET 68 - HA THR 92 far 0 89 0 - 5.7-6.7 HD3 LYS 93 - HA THR 92 far 0 63 0 - 5.7-8.0 HD2 LYS 93 - HA THR 92 far 0 100 0 - 6.0-8.1 HG2 ARG 89 - HA THR 92 far 0 95 0 - 8.0-9.5 HB VAL 71 - HA THR 92 far 0 95 0 - 9.0-10.0 HB2 PRO 57 - HA THR 92 far 0 60 0 - 9.2-12.8 Violated in 2 structures by 0.03 A. Peak 9017 from cnoeabs.peaks (0.86, 3.65, 66.86 ppm; 3.50 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 97 + HA THR 92 OK 86 96 90 100 3.5-5.4 2.1/9116=67, 9122/3.0=48...(45) QD1 LEU 97 + HA THR 92 OK 78 78 100 100 1.8-4.4 9027/3006=72, 9116=68...(39) QD1 LEU 64 - HA THR 92 far 15 100 15 - 4.3-5.8 QD1 ILE 101 - HA THR 92 far 0 65 0 - 4.9-8.6 QG2 ILE 101 - HA THR 92 far 0 73 0 - 5.8-8.7 QG2 ILE 56 - HA THR 92 far 0 99 0 - 9.6-11.8 Violated in 2 structures by 0.03 A. Peak 9018 from cnoeabs.peaks (0.74, 3.65, 66.86 ppm; 3.76 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HA THR 92 OK 99 100 100 100 2.4-4.0 10167=64, 9259/3.0=58...(18) QD2 LEU 108 + HA THR 92 OK 92 93 100 99 2.4-4.2 2.1/10167=51...(20) QD1 LEU 72 - HA THR 92 far 5 95 5 - 4.3-7.5 QD2 LEU 72 - HA THR 92 far 0 89 0 - 5.3-6.7 QG2 VAL 73 - HA THR 92 far 0 97 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 9019 from cnoeabs.peaks (0.88, 4.24, 67.71 ppm; 3.87 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 97 + HB THR 92 OK 100 100 100 100 1.8-3.8 9113=99, 9027/2.1=93...(39) QD2 LEU 97 + HB THR 92 OK 60 60 100 100 1.7-4.5 2.1/9113=78, ~9027=57...(35) QD1 ILE 101 + HB THR 92 OK 43 97 50 88 3.2-7.3 10178/9021=45, ~9025=31...(11) QG2 ILE 101 - HB THR 92 far 15 99 15 - 4.2-7.4 QD1 LEU 64 - HB THR 92 far 0 90 0 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 9020 from cnoeabs.peaks (0.74, 4.24, 67.71 ppm; 4.70 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 92 OK 100 100 100 100 2.6-4.1 9259=100, 10553/7075=70...(17) QD2 LEU 108 + HB THR 92 OK 93 93 100 100 3.4-4.8 2.1/9259=94, ~9028=48...(19) QD1 LEU 72 - HB THR 92 far 0 95 0 - 6.1-9.1 QD2 LEU 72 - HB THR 92 far 0 89 0 - 7.2-8.4 QG2 VAL 73 - HB THR 92 far 0 97 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 9021 from cnoeabs.peaks (1.62, 4.24, 67.71 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.87: HB2 LEU 97 + HB THR 92 OK 87 87 100 100 2.1-4.8 3.2/9113=70, 9109=67...(38) HD3 LYS 93 - HB THR 92 far 7 65 10 - 4.5-7.8 HG LEU 108 - HB THR 92 far 5 90 5 - 4.4-6.4 HB3 LEU 64 - HB THR 92 far 0 99 0 - 7.8-10.5 HB2 PRO 57 - HB THR 92 far 0 68 0 - 9.8-13.2 Violated in 1 structures by 0.03 A. Peak 9022 from cnoeabs.peaks (1.72, 4.24, 67.71 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.30: HB3 LEU 95 + HB THR 92 OK 30 85 35 99 4.2-7.4 ~10082=48, ~9067=35...(27) HG3 ARG 89 - HB THR 92 far 5 100 5 - 5.2-8.6 HB3 ARG 109 - HB THR 92 far 0 100 0 - 9.8-12.7 Violated in 19 structures by 1.52 A. Peak 9023 from cnoeabs.peaks (1.88, 4.24, 67.71 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.77: HB3 LYS 93 + HB THR 92 OK 77 92 90 93 4.9-5.7 7089/4.7=63...(7) HB ILE 101 - HB THR 92 poor 18 71 30 85 4.7-7.4 10132/9113=69...(5) HB3 ARG 89 - HB THR 92 far 0 73 0 - 6.7-7.5 HG LEU 69 - HB THR 92 far 0 90 0 - 7.9-9.7 HB3 GLN 111 - HB THR 92 far 0 78 0 - 9.2-11.2 HB3 LEU 69 - HB THR 92 far 0 60 0 - 9.4-10.9 Violated in 20 structures by 0.54 A. Peak 9024 from cnoeabs.peaks (2.38, 1.15, 22.16 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.99: HB ILE 91 + QG2 THR 92 OK 98 98 100 100 2.7-3.4 7069/7076=78...(14) HG2 MET 59 + QG2 THR 92 OK 69 100 75 92 4.0-6.7 3.4/10083=70...(11) HG3 MET 59 - QG2 THR 92 far 15 98 15 - 3.7-6.3 HG2 GLN 25 - QG2 THR 18 far 2 38 5 - 4.9-17.3 HG3 GLN 25 - QG2 THR 18 far 0 25 0 - 6.3-17.4 HG3 MET 11 - QG2 THR 18 far 0 40 0 - 7.6-16.8 HG2 MET 59 - QG2 THR 18 far 0 39 0 - 9.4-19.3 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (1.91, 1.15, 22.16 ppm; 3.78 A): 1 out of 16 assignments used, quality = 0.26: HB ILE 101 + QG2 THR 92 OK 26 99 30 89 4.3-6.1 9199/9197=70...(8) HB2 GLN 62 - QG2 THR 18 far 2 30 5 - 3.1-15.2 HB3 ARG 89 - QG2 THR 92 far 0 99 0 - 4.7-5.6 HB3 LYS 93 - QG2 THR 92 far 0 89 0 - 4.9-5.6 HB2 ARG 89 - QG2 THR 92 far 0 71 0 - 5.2-6.1 HB2 MET 59 - QG2 THR 92 far 0 97 0 - 5.2-7.4 HB2 LYS 24 - QG2 THR 18 far 0 38 0 - 6.0-18.7 HG3 PRO 12 - QG2 THR 18 far 0 33 0 - 6.6-14.4 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 6.8-7.8 HB3 LEU 69 - QG2 THR 92 far 0 100 0 - 7.0-8.3 QE MET 68 - QG2 THR 92 far 0 100 0 - 7.1-8.0 HG2 PRO 12 - QG2 THR 18 far 0 30 0 - 7.1-13.9 HB2 LYS 86 - QG2 THR 92 far 0 99 0 - 7.9-9.3 HG13 ILE 83 - QG2 THR 92 far 0 99 0 - 8.2-9.2 HB2 GLN 62 - QG2 THR 92 far 0 87 0 - 8.3-12.2 HB2 MET 59 - QG2 THR 18 far 0 36 0 - 8.8-17.4 Violated in 20 structures by 1.24 A. Peak 9026 from cnoeabs.peaks (1.63, 1.15, 22.16 ppm; 3.13 A): 2 out of 10 assignments used, quality = 0.91: HG LEU 108 + QG2 THR 92 OK 78 81 100 97 3.0-3.7 2.1/9028=46, 2.1/9028=34...(20) HB2 LEU 97 + QG2 THR 92 OK 61 76 80 100 2.5-4.5 3.2/9027=54...(37) HD3 LYS 93 - QG2 THR 92 far 0 78 0 - 4.9-7.6 HB3 LEU 64 - QG2 THR 92 far 0 96 0 - 6.2-8.3 HD2 LYS 24 - QG2 THR 18 far 0 40 0 - 6.3-17.1 HB2 PRO 57 - QG2 THR 18 far 0 27 0 - 7.2-18.7 HB2 LEU 87 - QG2 THR 92 far 0 95 0 - 7.3-9.0 HB2 PRO 57 - QG2 THR 92 far 0 81 0 - 7.4-10.8 HB3 LEU 26 - QG2 THR 18 far 0 39 0 - 8.2-19.3 HB3 LEU 64 - QG2 THR 18 far 0 36 0 - 8.4-18.0 Violated in 2 structures by 0.00 A. Peak 9027 from cnoeabs.peaks (0.87, 1.15, 22.16 ppm; 2.62 A): 1 out of 12 assignments used, quality = 0.96: QD1 LEU 97 + QG2 THR 92 OK 96 97 100 100 1.7-3.2 9130=60, 9113/2.1=34...(43) QD1 ILE 101 - QG2 THR 92 poor 18 90 20 - 3.0-6.6 QD2 LEU 97 - QG2 THR 92 far 8 76 10 - 2.0-4.5 QG2 ILE 101 - QG2 THR 92 far 0 95 0 - 3.5-5.7 QD1 LEU 64 - QG2 THR 92 far 0 97 0 - 4.0-5.7 QG2 ILE 56 - QG2 THR 18 far 0 40 0 - 4.4-14.0 QG2 ILE 83 - QG2 THR 92 far 0 93 0 - 8.1-9.0 QG2 ILE 56 - QG2 THR 92 far 0 100 0 - 8.7-10.8 QD1 LEU 64 - QG2 THR 18 far 0 37 0 - 9.6-16.8 QG2 ILE 136 - QG2 THR 92 far 0 95 0 - 9.8-10.9 QD1 LEU 97 - QG2 THR 18 far 0 36 0 - 9.8-16.9 QD2 LEU 97 - QG2 THR 18 far 0 25 0 - 9.9-17.5 Violated in 7 structures by 0.07 A. Peak 9028 from cnoeabs.peaks (0.76, 1.15, 22.16 ppm; 2.71 A): 2 out of 9 assignments used, quality = 0.97: QD1 LEU 108 + QG2 THR 92 OK 94 97 100 98 1.6-1.8 9196/9197=36...(26) QD2 LEU 108 + QG2 THR 92 OK 56 65 95 90 1.8-3.8 2.1/9026=27, ~9259=20...(25) QD2 LEU 95 - QG2 THR 92 far 0 83 0 - 4.0-5.7 QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 5.0-7.5 QG2 VAL 73 - QG2 THR 92 far 0 100 0 - 5.5-6.0 QD2 LEU 72 - QG2 THR 92 far 0 100 0 - 6.0-6.9 QD1 LEU 79 - QG2 THR 92 far 0 73 0 - 7.1-9.5 QD1 ILE 136 - QG2 THR 92 far 0 100 0 - 9.8-11.7 QG2 THR 74 - QG2 THR 92 far 0 68 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9029 from cnoeabs.peaks (0.32, 1.15, 22.16 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 91 + QG2 THR 92 OK 99 99 100 100 4.9-5.2 2.1/10100=99...(11) QD2 LEU 42 - QG2 THR 18 far 0 38 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 9033 from cnoeabs.peaks (4.55, 1.15, 22.16 ppm; 4.71 A): 2 out of 7 assignments used, quality = 0.86: HA LEU 97 + QG2 THR 92 OK 80 100 80 100 4.5-5.8 3.7/9027=88...(29) HA PRO 98 + QG2 THR 92 OK 28 99 30 95 5.2-7.9 3.6/9031=62...(7) HA MET 59 - QG2 THR 92 far 0 100 0 - 6.5-8.4 HA MET 59 - QG2 THR 18 far 0 39 0 - 9.1-17.4 HA PRO 98 - QG2 THR 18 far 0 38 0 - 9.1-22.6 HA LEU 97 - QG2 THR 18 far 0 40 0 - 9.7-19.8 HA GLU 28 - QG2 THR 18 far 0 38 0 - 9.8-22.1 Violated in 7 structures by 0.26 A. Peak 9040 from cnoeabs.peaks (3.65, 4.22, 58.90 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HA LYS 93 OK 100 100 100 100 4.7-4.9 4.8=100 HA2 GLY 94 + HA LYS 93 OK 89 89 100 100 4.7-4.9 7108/3.6=79...(16) Violated in 0 structures by 0.00 A. Peak 9041 from cnoeabs.peaks (3.66, 1.41, 24.58 ppm; 5.97 A): 1 out of 2 assignments used, quality = 0.78: HA2 GLY 94 + HG3 LYS 93 OK 78 78 100 100 4.1-5.7 3.0/7103=95, ~3055=74...(17) HA THR 92 - HG3 LYS 93 far 0 99 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 9042 from cnoeabs.peaks (3.67, 1.53, 24.58 ppm; 6.18 A): 2 out of 5 assignments used, quality = 0.95: HA THR 92 + HG2 LYS 93 OK 86 96 90 100 6.7-7.6 3.6/7090=98, 4.8/3046=89...(8) HA2 GLY 94 + HG2 LYS 93 OK 65 65 100 100 3.0-6.4 3.0/3055=96, 9041/1.8=87...(17) HA ILE 83 - HG3 LYS 76 far 0 95 0 - 8.0-10.5 HA2 GLY 94 - HG3 LYS 76 far 0 58 0 - 8.7-10.6 HA THR 92 - HG3 LYS 76 far 0 88 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 9046 from cnoeabs.peaks (4.23, 3.96, 46.49 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 93 + HA3 GLY 94 OK 95 95 100 100 5.3-5.4 11692/9087=77...(15) HB THR 92 - HA3 GLY 94 far 0 95 0 - 7.2-7.9 Violated in 17 structures by 0.02 A. Peak 9051 from cnoeabs.peaks (1.83, 3.64, 46.49 ppm; 6.16 A): 3 out of 3 assignments used, quality = 1.00: HB2 LYS 93 + HA2 GLY 94 OK 99 99 100 100 3.7-5.5 7100/7108=99, ~3044=88...(19) HB3 LEU 72 + HA2 GLY 94 OK 52 65 80 100 5.8-7.5 ~9258=87, ~9258=80...(15) HB3 MET 68 + HA2 GLY 94 OK 29 96 40 77 6.4-8.8 4.2/8451=41, 9054/1.8=28...(7) Violated in 0 structures by 0.00 A. Peak 9053 from cnoeabs.peaks (0.76, 3.64, 46.49 ppm; 3.53 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 72 + HA2 GLY 94 OK 98 100 100 99 3.1-4.4 11723/1.8=47, ~9258=44...(18) QD1 LEU 72 + HA2 GLY 94 OK 78 99 80 98 3.3-4.8 9258/1.8=61, 8545/3.0=47...(14) QD2 LEU 95 + HA2 GLY 94 OK 26 95 35 79 3.8-6.7 3151/3.5=34...(12) QD1 LEU 108 - HA2 GLY 94 far 0 87 0 - 7.8-9.4 QG2 VAL 73 - HA2 GLY 94 far 0 98 0 - 8.5-9.7 Violated in 5 structures by 0.05 A. Peak 9054 from cnoeabs.peaks (1.84, 3.96, 46.49 ppm; 5.87 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 93 + HA3 GLY 94 OK 100 100 100 100 4.0-6.2 7100/3.0=99, ~3044=84...(23) HB3 MET 68 + HA3 GLY 94 OK 46 92 75 67 5.2-7.8 4.2/8421=43...(5) HG LEU 69 - HA3 GLY 94 far 0 81 0 - 8.3-10.5 HB3 LYS 76 - HA3 GLY 94 far 0 85 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 9056 from cnoeabs.peaks (0.76, 3.96, 46.49 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 72 + HA3 GLY 94 OK 98 100 100 98 2.5-4.0 9258=66, 8545/3.0=44...(15) QD2 LEU 72 + HA3 GLY 94 OK 97 99 100 98 2.0-3.1 11723=56, 2.1/9258=45...(18) QD2 LEU 95 + HA3 GLY 94 OK 32 78 55 75 2.5-6.2 7128/9087=26...(12) QD2 LEU 108 - HA3 GLY 94 far 0 71 0 - 6.6-8.9 QG2 VAL 73 - HA3 GLY 94 far 0 100 0 - 7.0-8.3 QD1 LEU 108 - HA3 GLY 94 far 0 98 0 - 7.1-8.7 QG2 THR 74 - HA3 GLY 94 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9061 from cnoeabs.peaks (3.67, 4.27, 54.31 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.26: HA THR 92 + HA LEU 95 OK 26 87 30 100 4.9-6.5 9086/7124=71...(18) HA ILE 83 - HA ALA 135 far 0 85 0 - 6.3-7.4 Violated in 20 structures by 1.17 A. Peak 9062 from cnoeabs.peaks (2.73, 4.27, 54.31 ppm; 5.03 A): 3 out of 5 assignments used, quality = 1.00: HB2 ASN 96 + HA LEU 95 OK 100 100 100 100 4.1-4.5 7131/7124=91...(9) HB3 ASP 137 + HA ALA 135 OK 73 78 95 99 5.2-6.1 7768/7758=78...(9) HB2 ASN 84 + HA ALA 135 OK 48 68 70 99 4.9-6.3 3.5/8841=55, ~10034=54...(10) HE2 LYS 76 - HA LEU 95 far 0 73 0 - 9.5-13.2 HG3 MET 113 - HA ALA 135 far 0 74 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 9063 from cnoeabs.peaks (1.17, 4.27, 54.31 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 69 + HA LEU 95 OK 87 100 90 96 5.2-6.7 9916/10942=44...(10) QG2 THR 92 - HA LEU 95 far 0 90 0 - 6.4-7.8 HB2 LEU 72 - HA LEU 95 far 0 100 0 - 6.6-9.3 QD1 LEU 26 - HA LEU 95 far 0 98 0 - 7.7-11.1 HB3 LEU 108 - HA LEU 95 far 0 90 0 - 9.9-12.8 Violated in 18 structures by 0.55 A. Peak 9064 from cnoeabs.peaks (3.65, 1.76, 26.21 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HG LEU 95 OK 100 100 100 100 2.1-5.3 9067/2.1=99...(24) HA2 GLY 94 + HG LEU 95 OK 61 89 70 99 4.7-6.4 3.5/7118=88, 9061/4.3=48...(14) Violated in 0 structures by 0.00 A. Peak 9065 from cnoeabs.peaks (3.65, 1.67, 42.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HB2 LEU 95 OK 100 100 100 100 2.1-5.9 9067/3.1=100...(30) HA2 GLY 94 + HB2 LEU 95 OK 96 97 100 100 5.4-6.6 3.5/7116=78, 9061/3.0=75...(14) Violated in 0 structures by 0.00 A. Peak 9066 from cnoeabs.peaks (3.97, 0.82, 26.88 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.68: HA LEU 69 + QD1 LEU 95 OK 68 68 100 100 2.1-4.5 3.0/9073=62, ~8466=43...(21) HA3 GLY 94 - QD1 LEU 95 far 14 92 15 - 3.5-5.9 HA ALA 60 - QD1 LEU 95 far 0 92 0 - 7.6-10.1 HA LYS 114 - HG LEU 42 far 0 64 0 - 8.2-10.3 HA MET 113 - HG LEU 42 far 0 64 0 - 8.8-10.4 HA PHE 106 - QD1 LEU 95 far 0 95 0 - 9.5-11.5 HA GLU 75 - QD1 LEU 95 far 0 99 0 - 9.9-12.4 Violated in 8 structures by 0.09 A. Peak 9067 from cnoeabs.peaks (3.67, 0.82, 26.88 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.95: HA THR 92 + QD1 LEU 95 OK 95 96 100 99 1.9-3.1 9086/7129=43...(29) HA2 GLY 94 - QD1 LEU 95 far 7 65 10 - 4.6-6.6 Violated in 0 structures by 0.00 A. Peak 9071 from cnoeabs.peaks (2.42, 0.82, 26.88 ppm; 5.35 A): 4 out of 10 assignments used, quality = 1.00: QE MET 46 + HG LEU 42 OK 100 100 100 100 3.7-5.0 10701/2.1=99...(11) HG2 MET 68 + QD1 LEU 95 OK 93 93 100 100 4.1-6.1 ~8427=92, ~8427=91...(36) HG2 MET 46 + HG LEU 42 OK 61 61 100 100 2.6-5.6 ~8151=73, ~10620=64...(17) HB ILE 91 + QD1 LEU 95 OK 51 60 100 85 3.3-5.0 9930/9074=22, ~9075=19...(16) HG3 GLN 25 - QD1 LEU 95 far 9 92 10 - 6.1-10.5 HG3 MET 59 - QD1 LEU 95 poor 7 60 55 20 3.9-7.0 3.0/9072=10, 8378/941=3...(6) HG2 GLN 25 - QD1 LEU 95 far 3 60 5 - 6.1-11.0 HG3 GLN 47 - HG LEU 42 far 0 97 0 - 7.4-10.5 HG2 GLN 47 - HG LEU 42 far 0 97 0 - 7.5-10.7 HB3 PRO 118 - HG LEU 42 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 9072 from cnoeabs.peaks (1.93, 0.82, 26.88 ppm; 4.27 A): 2 out of 13 assignments used, quality = 0.74: QE MET 68 + QD1 LEU 95 OK 57 76 75 100 3.2-5.4 ~8427=43, ~8427=43...(23) HB3 LEU 69 + QD1 LEU 95 OK 39 71 55 100 4.1-6.0 1.8/9073=84, 3.0/9066=66...(28) HB2 MET 59 - QD1 LEU 95 poor 12 97 50 25 3.7-7.0 10109/941=8, 10108/941=6...(7) HB2 GLN 62 - QD1 LEU 95 far 0 100 0 - 6.5-10.5 HB3 PRO 98 - QD1 LEU 95 far 0 81 0 - 7.0-10.4 HB ILE 101 - QD1 LEU 95 far 0 60 0 - 7.7-9.3 HB2 PRO 118 - HG LEU 42 far 0 97 0 - 7.8-10.4 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.2-9.7 HB ILE 56 - QD1 LEU 95 far 0 71 0 - 8.8-12.4 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 9.1-11.0 HB3 GLU 122 - HG LEU 42 far 0 95 0 - 9.2-10.7 HG13 ILE 83 - QD1 LEU 95 far 0 90 0 - 9.2-11.3 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 9.3-10.4 Violated in 12 structures by 0.20 A. Peak 9073 from cnoeabs.peaks (1.37, 0.82, 26.88 ppm; 3.96 A): 1 out of 10 assignments used, quality = 0.77: HB2 LEU 69 + QD1 LEU 95 OK 77 97 80 99 3.1-6.3 3.0/9066=58, 8469/2.1=40...(24) HG LEU 116 - HG LEU 42 far 6 59 10 - 4.3-6.7 HB3 LEU 39 - HG LEU 42 far 0 99 0 - 5.5-7.4 HG LEU 116 - QD1 LEU 95 far 0 60 0 - 7.3-10.6 HG2 ARG 49 - HG LEU 42 far 0 93 0 - 7.7-9.2 HD3 LYS 76 - QD1 LEU 95 far 0 65 0 - 7.9-11.3 HB VAL 82 - QD1 LEU 95 far 0 100 0 - 8.0-10.2 HB3 ARG 49 - HG LEU 42 far 0 59 0 - 8.5-11.1 HB2 ARG 109 - QD1 LEU 95 far 0 99 0 - 8.8-11.2 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 9.3-10.6 Violated in 11 structures by 0.47 A. Peak 9074 from cnoeabs.peaks (1.16, 0.82, 26.88 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 69 + QD1 LEU 95 OK 94 99 100 95 1.7-2.8 3.2/9073=31...(29) QG2 THR 92 + QD1 LEU 95 OK 90 100 95 95 3.2-4.2 10082/2.1=47...(25) HG LEU 64 - QD1 LEU 95 far 0 81 0 - 4.0-6.5 HB2 LEU 72 - QD1 LEU 95 far 0 99 0 - 4.3-7.1 HB3 LEU 108 - QD1 LEU 95 far 0 65 0 - 4.3-6.9 QD1 LEU 26 - QD1 LEU 95 far 0 83 0 - 5.6-8.6 QD1 LEU 26 - HG LEU 42 far 0 81 0 - 5.6-8.9 HG2 LYS 76 - QD1 LEU 95 far 0 100 0 - 7.3-10.9 QG2 THR 18 - QD1 LEU 95 far 0 83 0 - 9.2-19.0 HG LEU 64 - HG LEU 42 far 0 79 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 9075 from cnoeabs.peaks (3.69, 0.78, 22.75 ppm; 3.98 A): 4 out of 11 assignments used, quality = 0.84: HA ILE 91 + QD2 LEU 95 OK 44 93 55 85 3.4-6.4 7082/9035=31...(20) HA ILE 91 + QD2 LEU 72 OK 38 38 100 99 3.2-3.7 8962/2.1=46, 8962=36...(26) HA ILE 83 + QD1 LEU 79 OK 33 76 45 96 4.5-5.7 2.9/9937=39...(17) HB THR 74 + QG2 THR 74 OK 32 32 100 100 2.1-2.1 2.1=100 HA ILE 136 - QD1 LEU 79 far 0 76 0 - 6.2-7.2 HB THR 74 - QD1 LEU 79 far 0 57 0 - 7.7-9.1 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 7.8-10.7 HB THR 74 - QD2 LEU 72 far 0 22 0 - 7.8-8.5 HA THR 107 - QD1 LEU 79 far 0 67 0 - 8.1-10.2 HA ILE 91 - QG2 THR 74 far 0 54 0 - 8.2-8.6 HA THR 107 - QD2 LEU 95 far 0 73 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 9076 from cnoeabs.peaks (2.43, 0.78, 22.75 ppm; 3.82 A): 2 out of 13 assignments used, quality = 1.00: HG2 MET 68 + QD2 LEU 95 OK 100 100 100 100 2.8-4.1 8428=100, 1.8/8427=91...(31) HG2 MET 68 + QD2 LEU 72 OK 30 44 70 96 4.4-6.8 1995/8424=45, ~9910=31...(18) HB3 GLU 131 - QD1 LEU 79 far 0 76 0 - 6.6-10.4 HG3 GLN 133 - QD1 LEU 79 far 0 89 0 - 7.6-10.5 HG3 GLU 131 - QD1 LEU 79 far 0 94 0 - 8.1-11.3 HG2 GLN 133 - QD1 LEU 79 far 0 90 0 - 8.3-11.4 QE MET 46 - QD1 LEU 79 far 0 84 0 - 8.3-9.3 HB3 PRO 118 - QD1 LEU 79 far 0 86 0 - 8.8-11.4 QE MET 46 - QG2 THR 74 far 0 51 0 - 9.3-11.0 HG3 GLU 28 - QD2 LEU 95 far 0 81 0 - 9.4-12.9 HB3 PRO 118 - QG2 THR 74 far 0 53 0 - 9.5-11.5 HG2 MET 68 - QG2 THR 74 far 0 63 0 - 9.5-9.9 HG3 GLU 131 - QG2 THR 74 far 0 60 0 - 9.9-14.0 Violated in 1 structures by 0.00 A. Peak 9077 from cnoeabs.peaks (1.69, 3.11, 37.09 ppm; 5.18 A): 3 out of 5 assignments used, quality = 0.99: HB3 LEU 95 + HB3 ASN 96 OK 94 99 95 100 3.6-6.2 3.0/10122=86...(18) HG LEU 97 + HB3 ASN 96 OK 77 97 80 100 5.0-8.5 2.1/9126=79, 5.3/3187=61...(13) HB2 LEU 95 + HB3 ASN 96 OK 60 60 100 100 3.5-5.8 3.0/10122=86...(18) HD2 LYS 93 - HB3 ASN 96 far 9 89 10 - 5.6-11.5 HG LEU 26 - HB3 ASN 96 far 0 99 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 9078 from cnoeabs.peaks (0.84, 3.11, 37.09 ppm; 5.02 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 97 + HB3 ASN 96 OK 85 100 85 100 3.0-6.8 9126=97, 7159/3187=86...(13) QD1 LEU 95 + HB3 ASN 96 OK 56 63 90 100 3.9-6.4 4.0/10122=69...(16) QD1 LEU 64 - HB3 ASN 96 far 5 92 5 - 5.8-8.6 QG2 ILE 56 - HB3 ASN 96 far 0 81 0 - 8.4-13.5 Violated in 3 structures by 0.06 A. Peak 9079 from cnoeabs.peaks (1.67, 2.74, 37.09 ppm; 5.00 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 95 + HB2 ASN 96 OK 100 100 100 100 3.4-5.5 3.0/10123=81...(16) HD2 LYS 93 - HB2 ASN 96 far 10 99 10 - 5.0-11.7 HD3 LYS 93 - HB2 ASN 96 far 8 85 10 - 5.2-11.3 HG LEU 97 - HB2 ASN 96 far 5 93 5 - 5.5-8.0 HB2 MET 68 - HB2 ASN 96 far 0 99 0 - 6.2-8.6 HG LEU 26 - HB2 ASN 96 far 0 85 0 - 9.4-14.6 Violated in 7 structures by 0.09 A. Peak 9081 from cnoeabs.peaks (0.84, 2.74, 37.09 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 97 + HB2 ASN 96 OK 83 98 85 99 3.4-6.4 7159/3180=78...(10) QD1 LEU 95 + HB2 ASN 96 OK 44 81 55 99 4.4-6.3 4.0/10123=61...(11) QD1 LEU 64 - HB2 ASN 96 far 0 78 0 - 5.7-8.7 QG2 ILE 56 - HB2 ASN 96 far 0 63 0 - 9.2-12.4 Violated in 5 structures by 0.02 A. Peak 9083 from cnoeabs.peaks (0.79, 4.38, 53.73 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.30: QD1 LEU 95 + HA ASN 96 OK 30 76 40 100 4.2-6.3 7129/7130=58...(18) QD2 LEU 95 - HA ASN 96 far 14 90 15 - 5.0-6.3 QD2 LEU 95 - HA ASP 30 far 0 39 0 - 6.4-9.7 QD1 LEU 95 - HA ASP 30 far 0 31 0 - 7.7-11.3 Violated in 18 structures by 1.15 A. Peak 9085 from cnoeabs.peaks (4.21, 4.38, 53.73 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.73: HA LYS 93 + HA ASN 96 OK 73 99 75 98 2.9-5.4 11615=74, 11692/7130=72...(9) HA PHE 67 - HA ASP 30 far 0 37 0 - 8.7-11.8 Violated in 10 structures by 0.41 A. Peak 9103 from cnoeabs.peaks (7.55, 0.88, 26.03 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: H LEU 95 - QD1 LEU 97 poor 19 97 20 - 3.6-7.1 H ILE 91 - QD1 LEU 97 far 0 87 0 - 6.3-8.1 H TRP 88 - QD1 LEU 97 far 0 97 0 - 8.3-9.6 Violated in 19 structures by 1.12 A. Peak 9104 from cnoeabs.peaks (7.66, 3.42, 50.25 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: H LEU 97 + HD2 PRO 98 OK 100 100 100 100 4.7-4.8 9102=100, 9100/1.8=86...(19) H LEU 66 - HD2 PRO 98 far 0 90 0 - 9.4-14.0 Violated in 20 structures by 0.21 A. Peak 9105 from cnoeabs.peaks (7.67, 3.90, 50.25 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.93: H LEU 97 + HD3 PRO 98 OK 93 93 100 100 4.6-5.1 4.8=100 H LEU 66 - HD3 PRO 98 far 0 65 0 - 9.6-14.4 Violated in 8 structures by 0.04 A. Peak 9106 from cnoeabs.peaks (4.24, 1.26, 41.43 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: HB THR 92 + HB3 LEU 97 OK 100 100 100 100 1.5-4.8 2.1/10105=85...(36) HA LYS 93 + HB3 LEU 97 OK 53 73 80 90 3.6-7.6 11692/9088=34...(10) HB THR 99 - HB3 LEU 97 far 11 73 15 - 4.5-7.8 HA ILE 101 - HB3 LEU 97 far 0 60 0 - 6.9-10.0 HA THR 102 - HB3 LEU 97 far 0 65 0 - 9.1-12.7 Violated in 1 structures by 0.02 A. Peak 9107 from cnoeabs.peaks (3.89, 1.26, 41.43 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + HB3 LEU 97 OK 100 100 100 100 4.3-5.1 1.8/9108=83...(27) Violated in 20 structures by 0.53 A. Peak 9108 from cnoeabs.peaks (3.42, 1.26, 41.43 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 3.4-4.4 9131/1.8=75...(28) HB3 TYR 112 - HB3 LEU 97 far 0 93 0 - 9.2-15.1 Violated in 10 structures by 0.08 A. Peak 9109 from cnoeabs.peaks (4.24, 1.60, 41.43 ppm; 4.49 A): 1 out of 7 assignments used, quality = 1.00: HB THR 92 + HB2 LEU 97 OK 100 100 100 100 2.1-4.8 2.1/10128=88, 9021=80...(38) HB THR 99 - HB2 LEU 97 far 7 68 10 - 4.5-7.9 HA LYS 93 - HB2 LEU 97 far 4 78 5 - 5.1-7.7 HA ILE 101 - HB2 LEU 97 far 3 65 5 - 5.2-8.9 HA THR 102 - HB2 LEU 97 far 0 71 0 - 8.1-12.3 HB THR 102 - HB2 LEU 97 far 0 99 0 - 8.9-12.6 HA ALA 135 - HB2 LEU 79 far 0 51 0 - 9.8-11.3 Violated in 1 structures by 0.01 A. Peak 9110 from cnoeabs.peaks (3.89, 1.60, 41.43 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 98 + HB2 LEU 97 OK 100 100 100 100 3.1-4.4 4.8=99, 9107/1.8=89...(30) HA TYR 112 - HB2 LEU 79 far 0 56 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 9111 from cnoeabs.peaks (3.42, 1.60, 41.43 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.7-3.2 9108/1.8=87, 9133/3.1=81...(31) HB2 TYR 117 - HB2 LEU 79 poor 18 45 40 - 3.9-9.6 HB3 TYR 112 - HB2 LEU 79 far 6 64 10 - 4.8-7.4 HA THR 74 - HB2 LEU 79 far 0 49 0 - 5.6-6.4 HB3 TYR 112 - HB2 LEU 97 far 0 93 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 9112 from cnoeabs.peaks (6.85, 0.85, 22.50 ppm; 4.36 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 62 - QD2 LEU 97 poor 16 97 45 36 4.1-8.9 8339=35 QD PHE 67 - QD1 LEU 64 far 0 49 0 - 6.6-7.3 HE21 GLN 62 - QD1 LEU 64 far 0 77 0 - 7.2-9.3 HZ2 TRP 88 - QD1 LEU 64 far 0 55 0 - 8.0-8.9 QD PHE 67 - QD2 LEU 97 far 0 68 0 - 8.6-13.5 Violated in 17 structures by 0.78 A. Peak 9113 from cnoeabs.peaks (4.25, 0.88, 26.03 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.99: HB THR 92 + QD1 LEU 97 OK 99 99 100 100 1.8-3.8 2.1/9027=86, 3.0/9116=59...(39) HB THR 99 - QD1 LEU 97 far 9 92 10 - 4.5-8.3 HA LEU 95 - QD1 LEU 97 far 4 81 5 - 4.4-7.9 HB THR 102 - QD1 LEU 97 far 0 87 0 - 7.0-10.6 Violated in 4 structures by 0.01 A. Peak 9115 from cnoeabs.peaks (3.88, 0.88, 26.03 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 98 + QD1 LEU 97 OK 93 93 100 100 4.5-5.1 4.6=100 HA TYR 112 - QD1 LEU 97 far 0 63 0 - 7.3-11.5 Violated in 6 structures by 0.05 A. Peak 9116 from cnoeabs.peaks (3.65, 0.88, 26.03 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 1.8-4.4 3006/9027=67...(40) HA2 GLY 94 - QD1 LEU 97 far 0 92 0 - 6.3-9.8 HD3 PRO 12 - QD1 LEU 97 far 0 99 0 - 9.9-21.1 Violated in 4 structures by 0.08 A. Peak 9117 from cnoeabs.peaks (3.43, 0.88, 26.03 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 98 + QD1 LEU 97 OK 99 99 100 100 3.1-4.4 4.6=95, 9133/2.1=95...(24) HB3 TYR 112 - QD1 LEU 97 far 0 83 0 - 6.5-11.1 Violated in 0 structures by 0.00 A. Peak 9122 from cnoeabs.peaks (4.23, 0.85, 22.50 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.95: HB THR 92 + QD2 LEU 97 OK 95 95 100 100 1.7-4.5 9113/2.1=66, ~9027=49...(36) HA LYS 93 - QD2 LEU 97 far 5 95 5 - 4.4-6.4 HA ILE 101 - QD2 LEU 97 far 0 87 0 - 5.2-8.9 HB THR 92 - QD1 LEU 64 far 0 73 0 - 5.3-7.1 HA THR 102 - QD2 LEU 97 far 0 90 0 - 6.1-11.6 HA LYS 93 - QD1 LEU 64 far 0 73 0 - 7.8-9.7 HB THR 102 - QD2 LEU 97 far 0 100 0 - 8.1-11.1 HA ILE 101 - QD1 LEU 64 far 0 65 0 - 9.6-11.7 Violated in 16 structures by 0.45 A. Peak 9123 from cnoeabs.peaks (3.90, 0.85, 22.50 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.1-4.1 9137=97, 1.8/9125=68...(18) HA TYR 112 - QD1 LEU 64 far 0 72 0 - 4.4-5.7 HD3 PRO 98 - QD1 LEU 64 far 0 82 0 - 5.8-9.4 HA TYR 112 - QD2 LEU 97 far 0 93 0 - 8.9-11.8 Violated in 17 structures by 0.17 A. Peak 9124 from cnoeabs.peaks (3.66, 0.85, 22.50 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.95: HA THR 92 + QD2 LEU 97 OK 95 100 95 100 3.5-5.4 9116/2.1=90, 3.0/9122=76...(44) HA THR 92 - QD1 LEU 64 poor 18 81 65 35 4.3-5.8 9116/3228=14, 9067/941=8...(5) HA2 GLY 94 - QD2 LEU 97 far 0 83 0 - 7.1-9.3 HD3 PRO 12 - QD2 LEU 97 far 0 97 0 - 7.6-21.4 HA2 GLY 94 - QD1 LEU 64 far 0 61 0 - 7.9-10.1 Violated in 2 structures by 0.07 A. Peak 9125 from cnoeabs.peaks (3.42, 0.85, 22.50 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 2.3-3.3 9133=94, 1.8/9123=71...(17) HB3 TYR 112 - QD1 LEU 64 far 0 78 0 - 4.5-7.6 HD2 PRO 98 - QD1 LEU 64 far 0 81 0 - 5.0-8.9 HB3 TYR 112 - QD2 LEU 97 far 0 98 0 - 8.3-11.3 HB2 TYR 117 - QD1 LEU 64 far 0 40 0 - 9.5-12.6 Violated in 1 structures by 0.00 A. Peak 9126 from cnoeabs.peaks (3.10, 0.85, 22.50 ppm; 4.97 A): 1 out of 8 assignments used, quality = 0.83: HB3 ASN 96 + QD2 LEU 97 OK 83 98 85 100 3.0-6.8 3187/7159=82, 9078=56...(13) HB3 ASN 96 - QD1 LEU 64 far 4 78 5 - 5.8-8.6 HA ALA 105 - QD2 LEU 97 far 0 99 0 - 5.9-8.9 HA ALA 105 - QD1 LEU 64 far 0 79 0 - 7.2-8.4 HB3 PHE 106 - QD2 LEU 97 far 0 81 0 - 8.6-12.5 HA LEU 79 - QD1 LEU 64 far 0 57 0 - 9.3-9.8 HD2 ARG 109 - QD1 LEU 64 far 0 76 0 - 9.4-11.5 HB3 PHE 106 - QD1 LEU 64 far 0 59 0 - 9.6-11.7 Violated in 3 structures by 0.23 A. Peak 9127 from cnoeabs.peaks (2.37, 0.85, 22.50 ppm; 3.79 A): 3 out of 11 assignments used, quality = 0.98: HG2 MET 59 + QD2 LEU 97 OK 87 92 95 99 1.8-5.1 3.0/10627=47...(28) HG3 MET 59 + QD2 LEU 97 OK 76 85 90 99 1.9-5.4 3.0/10627=47...(28) HG2 MET 59 + QD1 LEU 64 OK 41 70 60 97 3.6-6.5 8374/2.1=57, ~11013=30...(24) HB2 PRO 98 - QD2 LEU 97 far 12 81 15 - 3.9-6.0 HG3 MET 59 - QD1 LEU 64 far 9 63 15 - 4.1-7.2 HB ILE 91 - QD1 LEU 64 far 0 63 0 - 5.1-6.5 HG2 GLN 25 - QD2 LEU 97 far 0 85 0 - 6.0-11.9 HB ILE 91 - QD2 LEU 97 far 0 85 0 - 6.0-7.9 HG2 GLN 25 - QD1 LEU 64 far 0 63 0 - 6.3-8.7 HB2 PRO 98 - QD1 LEU 64 far 0 59 0 - 8.4-11.9 HG3 MET 11 - QD2 LEU 97 far 0 99 0 - 9.4-20.4 Violated in 0 structures by 0.00 A. Peak 9128 from cnoeabs.peaks (2.38, 0.88, 26.03 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: HG2 MET 59 + QD1 LEU 97 OK 100 100 100 100 1.8-5.0 3.4/9129=66...(42) HG3 MET 59 + QD1 LEU 97 OK 95 100 95 100 2.0-6.0 3.4/9129=66...(40) HB ILE 91 - QD1 LEU 97 far 15 100 15 - 4.7-6.4 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 6.9-11.6 HG2 GLN 25 - QD1 LEU 97 far 0 100 0 - 7.5-11.4 Violated in 1 structures by 0.03 A. Peak 9129 from cnoeabs.peaks (1.97, 0.88, 26.03 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.71: QE MET 59 + QD1 LEU 97 OK 71 76 95 98 1.7-5.2 10083/9027=56...(31) HB3 PRO 98 - QD1 LEU 97 far 0 92 0 - 6.0-6.8 HB2 LYS 61 - QD1 LEU 97 far 0 98 0 - 7.1-10.6 HB VAL 63 - QD1 LEU 97 far 0 73 0 - 7.2-11.9 HB ILE 56 - QD1 LEU 97 far 0 97 0 - 8.7-13.3 QE MET 113 - QD1 LEU 97 far 0 68 0 - 9.0-13.3 Violated in 1 structures by 0.08 A. Peak 9130 from cnoeabs.peaks (1.15, 0.88, 26.03 ppm; 2.99 A): 2 out of 6 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 97 OK 100 100 100 100 1.7-3.2 9027=94, 2.1/9113=48...(45) QD1 LEU 69 + QD1 LEU 97 OK 20 89 65 35 2.8-5.8 2997/9116=13, 9893/2.1=8...(9) HG LEU 64 - QD1 LEU 97 far 0 97 0 - 4.3-9.0 HB2 LEU 72 - QD1 LEU 97 far 0 89 0 - 7.3-9.7 QG2 THR 18 - QD1 LEU 97 far 0 97 0 - 9.8-16.9 HG2 LYS 76 - QD1 LEU 97 far 0 92 0 - 9.8-13.0 Violated in 1 structures by 0.01 A. Peak 9131 from cnoeabs.peaks (1.63, 3.42, 50.25 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.63: HB2 LEU 97 + HD2 PRO 98 OK 63 63 100 100 1.7-3.2 1.8/9108=77, 3.1/9133=71...(31) HB3 LEU 64 - HD2 PRO 98 far 0 89 0 - 5.2-10.8 HG LEU 108 - HD2 PRO 98 far 0 68 0 - 5.4-9.1 HD3 LYS 93 - HD2 PRO 98 far 0 89 0 - 7.6-11.4 HB2 PRO 57 - HD2 PRO 98 far 0 90 0 - 8.0-13.3 HB2 MET 68 - HD2 PRO 98 far 0 63 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 9132 from cnoeabs.peaks (1.24, 3.42, 50.25 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.97: HB3 LEU 97 + HD2 PRO 98 OK 92 92 100 100 3.4-4.4 9108=69, 1.8/9131=65...(28) HG12 ILE 101 + HD2 PRO 98 OK 68 97 70 100 2.2-6.0 2.1/9175=78, ~9173=47...(32) QG2 THR 107 - HD2 PRO 98 far 0 78 0 - 5.1-7.9 QG2 THR 99 - HD2 PRO 98 far 0 89 0 - 5.7-7.0 HG3 LYS 61 - HD2 PRO 98 far 0 89 0 - 6.4-9.6 HG2 LYS 61 - HD2 PRO 98 far 0 76 0 - 7.4-10.6 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 8.7-11.2 Violated in 1 structures by 0.00 A. Peak 9133 from cnoeabs.peaks (0.86, 3.42, 50.25 ppm; 3.12 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 97 + HD2 PRO 98 OK 92 92 100 100 2.3-3.3 9125=73, 9137/1.8=64...(17) QD1 LEU 97 + HD2 PRO 98 OK 76 85 90 100 3.1-4.4 2.1/9125=58, ~9137=35...(23) QD1 ILE 101 + HD2 PRO 98 OK 66 73 90 100 1.8-4.1 9175=52, 8304/3.0=40...(39) QG2 ILE 101 - HD2 PRO 98 far 4 81 5 - 3.9-6.1 QD1 LEU 64 - HD2 PRO 98 far 0 100 0 - 5.0-8.9 QG2 ILE 56 - HD2 PRO 98 far 0 100 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 9134 from cnoeabs.peaks (1.61, 3.90, 50.25 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 97 + HD3 PRO 98 OK 99 99 100 100 3.1-4.4 4.8=86, 3.1/9137=84...(30) HB3 LEU 64 - HD3 PRO 98 far 0 100 0 - 6.0-11.9 HD3 LYS 61 - HD3 PRO 98 far 0 87 0 - 6.2-10.3 HD2 LYS 61 - HD3 PRO 98 far 0 87 0 - 6.5-10.2 HG LEU 108 - HD3 PRO 98 far 0 100 0 - 6.5-10.4 Violated in 0 structures by 0.00 A. Peak 9135 from cnoeabs.peaks (1.49, 3.90, 50.25 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 3.4-6.3 2.1/9173=100, 9171=98...(32) HG3 PRO 57 - HD3 PRO 98 far 0 71 0 - 8.3-14.3 Violated in 1 structures by 0.04 A. Peak 9136 from cnoeabs.peaks (1.25, 3.90, 50.25 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.87: HB3 LEU 97 + HD3 PRO 98 OK 80 100 80 100 4.3-5.1 9107=88, 9108/1.8=78...(27) HG12 ILE 101 + HD3 PRO 98 OK 35 78 45 100 3.9-6.5 2.1/9173=85, ~9175=61...(31) QB ALA 104 - HD3 PRO 98 far 3 63 5 - 4.6-6.9 HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.0-9.0 QG2 THR 99 - HD3 PRO 98 far 0 99 0 - 6.1-7.0 HG2 LYS 61 - HD3 PRO 98 far 0 96 0 - 6.9-10.3 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 9.7-12.3 Violated in 13 structures by 0.22 A. Peak 9137 from cnoeabs.peaks (0.85, 3.90, 50.25 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 97 + HD3 PRO 98 OK 98 98 100 100 3.1-4.1 9123=96, 9133/1.8=68...(18) QD1 LEU 97 - HD3 PRO 98 far 0 71 0 - 4.5-5.1 QG2 ILE 101 - HD3 PRO 98 far 0 65 0 - 5.2-7.4 QD1 LEU 64 - HD3 PRO 98 far 0 100 0 - 5.8-9.4 QG2 ILE 56 - HD3 PRO 98 far 0 97 0 - 8.5-12.4 Violated in 18 structures by 0.18 A. Peak 9138 from cnoeabs.peaks (1.51, 3.42, 50.25 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.73: HG13 ILE 101 + HD2 PRO 98 OK 73 73 100 100 1.7-5.3 2.1/9175=98, ~9173=79...(31) HG2 LYS 93 - HD2 PRO 98 far 0 95 0 - 8.1-11.6 HG3 PRO 57 - HD2 PRO 98 far 0 100 0 - 8.8-13.6 Violated in 1 structures by 0.01 A. Peak 9141 from cnoeabs.peaks (1.49, 2.35, 32.00 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 101 + HB2 PRO 98 OK 100 100 100 100 1.9-5.6 2.1/8304=95, 10136=77...(36) Violated in 2 structures by 0.04 A. Peak 9142 from cnoeabs.peaks (0.87, 2.04, 27.30 ppm; 3.60 A): 3 out of 12 assignments used, quality = 1.00: QD1 ILE 101 + HG2 PRO 98 OK 95 95 100 100 1.8-3.4 9175/2.3=66, 9173/2.3=61...(49) QG2 ILE 101 + HG2 PRO 98 OK 83 97 85 100 2.7-5.6 10535=96, 2.1/10534=41...(52) QD1 ILE 101 + HG3 PRO 98 OK 78 78 100 100 1.9-3.7 9175/2.3=66, 9173/2.3=61...(47) QG2 ILE 101 - HG3 PRO 98 poor 16 82 20 - 3.4-6.3 QD2 LEU 97 - HG2 PRO 98 poor 14 68 20 - 3.9-5.1 QD2 LEU 97 - HG3 PRO 98 far 5 53 10 - 2.9-5.2 QD1 LEU 97 - HG2 PRO 98 far 5 99 5 - 3.9-6.4 QD1 LEU 97 - HG3 PRO 98 far 0 83 0 - 4.8-6.0 QD1 LEU 64 - HG2 PRO 98 far 0 95 0 - 6.6-10.8 QD1 LEU 64 - HG3 PRO 98 far 0 78 0 - 6.8-10.9 QG2 ILE 56 - HG3 PRO 98 far 0 84 0 - 8.2-13.6 QG2 ILE 56 - HG2 PRO 98 far 0 99 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 9143 from cnoeabs.peaks (1.25, 2.04, 27.30 ppm; 4.23 A): 3 out of 14 assignments used, quality = 0.94: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 1.9-4.2 3.2/10535=70, ~9175=55...(43) HG12 ILE 101 + HG3 PRO 98 OK 62 62 100 100 2.7-5.1 ~9175=55, ~9173=52...(43) QB ALA 104 + HG2 PRO 98 OK 33 63 75 71 3.4-6.6 10127/10534=38...(9) QG2 THR 99 - HG2 PRO 98 far 15 99 15 - 5.0-7.0 QB ALA 104 - HG3 PRO 98 poor 14 48 30 - 3.2-7.2 HG3 LYS 61 - HG3 PRO 98 far 13 85 15 - 4.7-9.0 HB3 LEU 97 - HG2 PRO 98 far 5 100 5 - 5.1-6.2 QG2 THR 99 - HG3 PRO 98 far 4 85 5 - 4.9-6.8 HB3 LEU 97 - HG3 PRO 98 far 0 86 0 - 5.2-6.9 HG3 LYS 61 - HG2 PRO 98 far 0 99 0 - 5.5-9.2 HG2 LYS 61 - HG3 PRO 98 far 0 79 0 - 5.9-9.3 HG2 LYS 61 - HG2 PRO 98 far 0 96 0 - 6.5-10.6 QG2 THR 102 - HG2 PRO 98 far 0 92 0 - 7.9-9.9 QG2 THR 102 - HG3 PRO 98 far 0 75 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 9144 from cnoeabs.peaks (1.32, 2.04, 27.30 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 60 + HG2 PRO 98 OK 92 92 100 100 1.8-3.9 9145/2.3=73, 9146/2.3=58...(18) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.9-4.3 9145/2.3=73, 8327/1.8=59...(17) Violated in 0 structures by 0.00 A. Peak 9145 from cnoeabs.peaks (1.33, 3.42, 50.25 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 60 + HD2 PRO 98 OK 97 97 100 100 1.8-3.8 8313=82, 10177/9175=65...(16) Violated in 1 structures by 0.00 A. Peak 9146 from cnoeabs.peaks (1.31, 3.90, 50.25 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.68: QB ALA 60 + HD3 PRO 98 OK 68 68 100 100 1.8-4.0 10177/9173=78...(15) HG12 ILE 58 - HD3 PRO 98 far 0 65 0 - 9.3-14.1 HG13 ILE 58 - HD3 PRO 98 far 0 78 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 9151 from cnoeabs.peaks (2.35, 1.26, 21.65 ppm; 6.29 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 98 + QG2 THR 99 OK 100 100 100 100 4.5-5.2 2.3/9156=100...(15) Violated in 0 structures by 0.00 A. Peak 9152 from cnoeabs.peaks (1.88, 1.26, 21.65 ppm; 3.96 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 93 - QG2 THR 99 poor 20 99 20 - 3.9-10.4 HB3 ARG 89 - QG2 THR 99 far 9 92 10 - 3.7-11.2 HB ILE 101 - QG2 THR 99 far 0 90 0 - 5.4-6.9 QE MET 68 - QG2 THR 99 far 0 78 0 - 9.9-13.1 Violated in 18 structures by 1.22 A. Peak 9153 from cnoeabs.peaks (1.99, 1.26, 21.65 ppm; 3.68 A): 0 out of 3 assignments used, quality = 0.00: QE MET 59 - QG2 THR 99 far 0 100 0 - 6.4-9.9 HB3 GLU 90 - QG2 THR 99 far 0 92 0 - 7.4-14.4 QE MET 11 - QG2 THR 99 far 0 96 0 - 8.1-22.2 Violated in 20 structures by 3.66 A. Peak 9154 from cnoeabs.peaks (1.67, 1.26, 21.65 ppm; 3.45 A): 0 out of 5 assignments used, quality = 0.00: HG2 ARG 89 - QG2 THR 99 poor 19 100 30 62 3.9-12.7 2852/8949=28...(9) HD2 LYS 93 - QG2 THR 99 far 10 99 10 - 3.6-9.7 HD3 LYS 93 - QG2 THR 99 poor 5 83 25 26 2.4-8.4 6.2/10154=13...(4) HG LEU 97 - QG2 THR 99 far 0 95 0 - 6.3-9.5 HB2 LEU 95 - QG2 THR 99 far 0 100 0 - 7.6-12.3 Violated in 17 structures by 1.51 A. Peak 9155 from cnoeabs.peaks (0.88, 1.26, 21.65 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 101 - QG2 THR 99 poor 20 100 20 - 4.4-6.6 QD1 LEU 97 - QG2 THR 99 far 0 100 0 - 5.4-7.8 QG2 ILE 101 - QG2 THR 99 far 0 100 0 - 5.9-7.3 QD1 LEU 64 - QG2 THR 99 far 0 81 0 - 8.8-12.7 Violated in 20 structures by 1.20 A. Peak 9156 from cnoeabs.peaks (4.55, 1.26, 21.65 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.96: HA PRO 98 + QG2 THR 99 OK 96 100 100 96 3.6-4.2 7162/3300=58...(10) HA LEU 97 - QG2 THR 99 far 0 100 0 - 6.2-7.6 HA MET 59 - QG2 THR 99 far 0 96 0 - 8.8-12.4 Violated in 20 structures by 0.32 A. Peak 9158 from cnoeabs.peaks (4.53, 4.10, 62.91 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.78: HA PRO 98 + HA THR 99 OK 78 92 85 100 4.4-5.2 7162/3.0=76...(14) HA LEU 97 - HA THR 99 far 0 83 0 - 5.7-7.1 HA TYR 115 - HA PRO 52 far 0 73 0 - 5.8-7.6 HA MET 59 - HA THR 99 far 0 63 0 - 8.6-13.0 Violated in 20 structures by 0.33 A. Peak 9159 from cnoeabs.peaks (4.56, 4.27, 68.69 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.95: HA PRO 98 + HB THR 99 OK 95 96 100 99 4.3-4.7 9156/2.1=75...(14) HA LEU 97 - HB THR 99 far 0 99 0 - 6.0-8.2 HA MET 59 - HB THR 99 far 0 100 0 - 10.0-14.7 Violated in 20 structures by 0.49 A. Peak 9161 from cnoeabs.peaks (1.25, 4.30, 57.98 ppm; 4.43 A): 2 out of 7 assignments used, quality = 0.99: QG2 THR 99 + HA SER 100 OK 99 100 100 99 3.2-4.0 10118/3.0=82...(6) QB ALA 104 + HA SER 100 OK 23 65 65 55 3.8-7.5 10193/7184=22...(7) HG12 ILE 101 - HA SER 100 far 4 76 5 - 5.2-7.1 QG2 THR 102 - HA SER 100 far 0 93 0 - 5.7-7.6 HG3 LYS 61 - HA SER 100 far 0 100 0 - 7.4-14.2 HB3 LEU 97 - HA SER 100 far 0 100 0 - 7.4-10.6 HG2 LYS 61 - HA SER 100 far 0 97 0 - 8.9-15.3 Violated in 0 structures by 0.00 A. Peak 9162 from cnoeabs.peaks (0.89, 4.30, 57.98 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + HA SER 100 OK 98 98 100 100 5.3-6.1 3336/7184=86, ~9166=61...(20) QD1 ILE 101 + HA SER 100 OK 84 99 85 100 4.1-7.0 3360/7184=86...(16) QD1 LEU 97 - HA SER 100 far 0 97 0 - 6.8-9.9 Violated in 1 structures by 0.01 A. Peak 9163 from cnoeabs.peaks (1.94, 3.83, 62.85 ppm; 6.37 A): 1 out of 7 assignments used, quality = 0.27: HB3 PRO 98 + HB2 SER 100 OK 27 92 100 30 2.5-5.9 4.2/11676=28 HB2 LYS 61 - HB2 SER 100 far 4 81 5 - 6.1-15.4 HB2 GLN 62 - HB2 SER 100 far 0 97 0 - 7.4-16.2 HG2 PRO 12 - HB2 SER 100 far 0 97 0 - 8.4-30.5 HB3 MET 11 - HB2 SER 100 far 0 68 0 - 8.5-33.9 HB2 MET 59 - HB2 SER 100 far 0 89 0 - 8.5-13.6 HG3 PRO 12 - HB2 SER 100 far 0 95 0 - 9.6-31.1 Violated in 0 structures by 0.00 A. Peak 9164 from cnoeabs.peaks (1.25, 3.83, 62.85 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: QG2 THR 99 + HB2 SER 100 OK 100 100 100 100 2.9-4.3 10118/1.8=99...(6) HG12 ILE 101 + HB2 SER 100 OK 65 76 85 100 4.2-8.1 2.1/9165=100, ~9162=83...(14) QB ALA 104 + HB2 SER 100 OK 48 65 90 82 5.2-8.0 10193/4.5=41...(8) HG3 LYS 61 - HB2 SER 100 far 15 100 15 - 5.4-13.1 HG2 LYS 61 - HB2 SER 100 far 10 97 10 - 6.0-14.1 QG2 THR 102 - HB2 SER 100 far 5 93 5 - 7.5-9.1 HB3 LEU 97 - HB2 SER 100 far 0 100 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 9165 from cnoeabs.peaks (0.90, 3.83, 62.85 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.78: QD1 ILE 101 + HB2 SER 100 OK 78 89 90 98 3.1-6.8 9162/3307=69...(11) QG2 ILE 101 - HB2 SER 100 far 8 83 10 - 5.9-7.2 QD1 LEU 97 - HB2 SER 100 far 0 78 0 - 7.1-10.8 Violated in 12 structures by 0.29 A. Peak 9168 from cnoeabs.peaks (3.84, 1.90, 37.21 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 104 + HB ILE 101 OK 100 100 100 100 2.4-4.8 2.1/9199=100...(25) HB2 SER 100 + HB ILE 101 OK 76 96 80 100 5.4-7.1 4.5/7188=89, 9165/3.2=73...(14) Violated in 0 structures by 0.00 A. Peak 9169 from cnoeabs.peaks (3.84, 0.88, 17.37 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 104 + QG2 ILE 101 OK 100 100 100 100 1.9-3.3 2.1/10181=81, 10199=45...(29) HA LEU 66 - QG2 ILE 56 far 0 40 0 - 4.9-7.2 HB2 SER 100 - QG2 ILE 101 far 0 99 0 - 5.9-7.2 HA MET 68 - QG2 ILE 56 far 0 48 0 - 9.5-11.5 HA THR 110 - QG2 ILE 101 far 0 68 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 9171 from cnoeabs.peaks (3.89, 1.49, 26.96 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.92: HD3 PRO 98 + HG13 ILE 101 OK 92 97 95 100 3.4-6.3 9173/2.1=97, ~9175=80...(32) Violated in 1 structures by 0.07 A. Peak 9172 from cnoeabs.peaks (4.55, 0.89, 13.44 ppm; 3.56 A): 3 out of 3 assignments used, quality = 0.91: HA LEU 97 + QD1 ILE 101 OK 64 100 65 99 2.8-5.7 3.0/10178=57...(21) HA PRO 98 + QD1 ILE 101 OK 60 100 60 100 3.5-5.2 3.6/9175=50, 3.6/9173=47...(22) HA MET 59 + QD1 ILE 101 OK 36 98 40 92 3.0-7.3 10140/3.1=44...(19) Violated in 8 structures by 0.10 A. Peak 9173 from cnoeabs.peaks (3.90, 0.89, 13.44 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + QD1 ILE 101 OK 100 100 100 100 2.7-4.0 1.8/9175=78, 9137=49...(41) Violated in 8 structures by 0.09 A. Peak 9175 from cnoeabs.peaks (3.43, 0.89, 13.44 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 1.8-4.1 1.8/9173=63...(39) HB3 TYR 112 - QD1 ILE 101 far 0 78 0 - 9.4-14.3 Violated in 3 structures by 0.09 A. Peak 9179 from cnoeabs.peaks (4.00, 0.89, 13.44 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.68: HB THR 107 + QD1 ILE 101 OK 50 90 60 92 3.9-7.1 9203/10129=30...(22) HB3 SER 100 + QD1 ILE 101 OK 36 97 40 94 3.9-7.9 3308/9162=54...(12) HB2 SER 103 - QD1 ILE 101 far 0 97 0 - 5.8-8.6 HA VAL 63 - QD1 ILE 101 far 0 71 0 - 6.9-10.1 HA LEU 69 - QD1 ILE 101 far 0 100 0 - 9.5-13.1 Violated in 18 structures by 0.30 A. Peak 9180 from cnoeabs.peaks (2.03, 0.89, 13.44 ppm; 3.12 A): 2 out of 3 assignments used, quality = 0.94: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 1.8-3.4 2.3/9175=56, 2.3/9173=51...(48) HG3 PRO 98 + QD1 ILE 101 OK 57 57 100 100 1.9-3.7 2.3/9175=56, 2.3/9173=51...(49) QE MET 11 - QD1 ILE 101 far 0 68 0 - 5.7-18.4 Violated in 0 structures by 0.00 A. Peak 9181 from cnoeabs.peaks (2.38, 0.89, 13.44 ppm; 3.49 A): 2 out of 6 assignments used, quality = 0.90: HG3 MET 59 + QD1 ILE 101 OK 79 99 85 94 1.9-6.4 10413/10177=24...(40) HG2 MET 59 + QD1 ILE 101 OK 52 100 55 94 1.8-7.5 10413/10177=21...(39) HB ILE 91 - QD1 ILE 101 far 0 99 0 - 7.1-11.0 HG3 MET 11 - QD1 ILE 101 far 0 100 0 - 8.8-23.9 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 9.6-13.3 HG3 GLN 25 - QD1 ILE 101 far 0 81 0 - 9.7-14.0 Violated in 8 structures by 0.31 A. Peak 9183 from cnoeabs.peaks (2.05, 1.23, 26.96 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 1.9-4.2 10535/3.2=58, ~9175=44...(42) HG3 PRO 98 + HG12 ILE 101 OK 94 99 95 100 2.7-5.1 ~9175=44, ~9173=42...(42) HG2 GLU 122 - HD3 LYS 123 poor 15 39 40 - 2.7-6.0 HB3 GLN 62 - HG12 ILE 101 far 0 85 0 - 7.8-13.3 HB3 LYS 61 - HG12 ILE 101 far 0 73 0 - 8.1-10.3 HD2 ARG 49 - HD3 LYS 123 far 0 52 0 - 9.0-13.3 HB3 LYS 34 - HD3 LYS 123 far 0 57 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 9184 from cnoeabs.peaks (3.43, 1.23, 26.96 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 2.2-6.0 9175/2.1=100...(32) HA LEU 42 - HD3 LYS 123 poor 11 57 20 - 5.5-10.5 Violated in 3 structures by 0.03 A. Peak 9186 from cnoeabs.peaks (2.37, 0.88, 17.37 ppm; 4.41 A): 2 out of 10 assignments used, quality = 0.92: HG2 MET 59 + QG2 ILE 101 OK 73 98 75 99 3.2-7.2 3.7/10140=60...(39) HG3 MET 59 + QG2 ILE 101 OK 70 95 75 99 1.9-6.1 3.7/10140=60...(38) HG2 GLN 25 - QG2 ILE 56 poor 15 42 35 - 3.1-7.0 HG3 GLN 25 - QG2 ILE 56 poor 11 26 45 - 3.5-6.7 HB2 PRO 98 - QG2 ILE 101 far 7 65 10 - 4.6-6.9 HG2 MET 59 - QG2 ILE 56 far 0 45 0 - 5.5-9.0 HG3 MET 59 - QG2 ILE 56 far 0 42 0 - 6.9-9.0 HG3 MET 11 - QG2 ILE 101 far 0 100 0 - 7.0-21.6 HB ILE 91 - QG2 ILE 101 far 0 95 0 - 7.6-10.3 HG2 MET 46 - QG2 ILE 56 far 0 41 0 - 8.2-11.7 Violated in 5 structures by 0.19 A. Peak 9187 from cnoeabs.peaks (2.38, 4.21, 60.96 ppm; 4.97 A): 3 out of 10 assignments used, quality = 0.86: HG2 MET 46 + HA PHE 43 OK 74 75 100 99 2.2-4.2 3.0/971=52, 3.3/10486=44...(19) HG3 MET 59 + HA ILE 101 OK 29 100 30 99 4.7-9.3 9181/3361=53...(26) HB2 GLN 47 + HA PHE 43 OK 23 49 80 58 4.3-6.0 1099/4.8=32, 4.0/6394=23...(4) HG2 MET 59 - HA ILE 101 far 10 100 10 - 5.6-10.8 HG2 MET 46 - HA PHE 45 far 10 98 10 - 5.2-6.6 HB2 GLN 47 - HA PHE 45 far 0 70 0 - 6.4-7.5 HE2 LYS 123 - HA PHE 45 far 0 55 0 - 6.8-11.6 HG3 MET 11 - HA ILE 101 far 0 99 0 - 6.9-28.6 HG3 MET 11 - HA PHE 43 far 0 74 0 - 8.5-32.5 HE2 LYS 123 - HA PHE 43 far 0 37 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 9189 from cnoeabs.peaks (0.89, 4.21, 63.05 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.95: QG2 ILE 101 + HA THR 102 OK 95 98 100 97 3.7-4.3 9191/3371=57...(14) QD1 ILE 101 - HA THR 102 far 0 99 0 - 5.5-6.8 QD1 LEU 97 - HA THR 102 far 0 97 0 - 6.6-10.5 Violated in 6 structures by 0.03 A. Peak 9190 from cnoeabs.peaks (0.88, 4.23, 69.08 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 101 + HB THR 102 OK 99 100 100 99 3.0-4.8 9191/2.1=83, 9189/3.0=70...(11) QD1 ILE 101 - HB THR 102 far 15 100 15 - 4.3-6.9 QD1 LEU 97 - HB THR 102 far 0 100 0 - 7.0-10.6 Violated in 1 structures by 0.01 A. Peak 9191 from cnoeabs.peaks (0.88, 1.27, 22.25 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.95: QG2 ILE 101 + QG2 THR 102 OK 95 100 100 95 4.2-4.9 9189/3371=63...(9) QD1 ILE 101 - QG2 THR 102 far 0 100 0 - 5.4-7.0 QD1 LEU 97 - QG2 THR 102 far 0 100 0 - 7.2-10.1 QG2 ILE 136 - QG2 THR 102 far 0 100 0 - 9.3-12.4 Violated in 16 structures by 0.16 A. Peak 9194 from cnoeabs.peaks (1.15, 3.84, 54.97 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: QG2 THR 92 + HA ALA 104 OK 100 100 100 100 3.4-4.8 9197/2.1=92, 10084=76...(16) QD1 LEU 69 - HA MET 68 far 0 74 0 - 5.1-5.9 HB2 LEU 72 - HA MET 68 far 0 74 0 - 6.4-7.0 QD1 LEU 69 - HA ALA 104 far 0 92 0 - 6.6-8.2 QD1 LEU 26 - HA MET 68 far 0 48 0 - 7.2-8.5 HG LEU 64 - HA MET 68 far 0 77 0 - 8.3-9.0 QG2 THR 92 - HA MET 68 far 0 86 0 - 8.8-9.5 HG2 LYS 76 - HA MET 68 far 0 77 0 - 9.2-10.9 HG LEU 64 - HA ALA 104 far 0 95 0 - 9.4-11.1 Violated in 15 structures by 0.30 A. Peak 9195 from cnoeabs.peaks (0.88, 1.28, 18.55 ppm; 2.66 A): 3 out of 8 assignments used, quality = 0.98: QG2 ILE 101 + QB ALA 104 OK 93 99 95 99 1.8-3.6 10181=77, 2.1/9199=43...(24) QD1 ILE 101 + QB ALA 104 OK 61 97 65 97 1.8-4.4 2.1/10198=39...(27) QD1 LEU 97 + QB ALA 104 OK 38 100 45 86 1.8-4.7 9027/9197=45...(15) QD2 LEU 97 - QB ALA 104 far 9 60 15 - 2.3-6.2 QD1 LEU 64 - QB ALA 104 far 0 90 0 - 5.7-7.4 QG2 ILE 83 - QB ALA 104 far 0 83 0 - 8.3-9.7 QG2 ILE 136 - QB ALA 104 far 0 99 0 - 9.2-11.1 QG2 ILE 56 - QB ALA 104 far 0 97 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9196 from cnoeabs.peaks (0.74, 1.28, 18.55 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + QB ALA 104 OK 100 100 100 100 2.3-3.5 10172=88, 9221/9222=42...(21) QD2 LEU 108 - QB ALA 104 poor 18 92 20 - 3.7-5.0 QG2 VAL 73 - QB ALA 104 far 0 97 0 - 7.3-8.9 QD1 LEU 72 - QB ALA 104 far 0 96 0 - 7.7-10.6 QD2 LEU 72 - QB ALA 104 far 0 90 0 - 8.4-10.1 Violated in 3 structures by 0.02 A. Peak 9197 from cnoeabs.peaks (1.16, 1.28, 18.55 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 92 + QB ALA 104 OK 97 100 100 98 1.7-3.0 10088=66, 9194/2.1=30...(19) HB3 LEU 108 - QB ALA 104 far 0 65 0 - 5.0-6.7 QD1 LEU 69 - QB ALA 104 far 0 99 0 - 5.7-6.9 HG LEU 64 - QB ALA 104 far 0 81 0 - 8.2-10.4 HB2 LEU 72 - QB ALA 104 far 0 99 0 - 8.6-10.9 Violated in 7 structures by 0.05 A. Peak 9198 from cnoeabs.peaks (3.10, 1.28, 18.55 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.97: HA ALA 105 + QB ALA 104 OK 97 97 100 100 3.6-3.8 2.1/9222=91, 2.9/7227=84...(14) HB3 PHE 106 - QB ALA 104 far 0 71 0 - 5.7-6.9 HD2 ARG 145 - QB ALA 104 far 0 87 0 - 8.0-23.2 HD3 ARG 145 - QB ALA 104 far 0 85 0 - 8.4-22.8 HD2 ARG 109 - QB ALA 104 far 0 92 0 - 8.4-11.1 HB3 ASN 96 - QB ALA 104 far 0 95 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 9199 from cnoeabs.peaks (1.90, 1.28, 18.55 ppm; 3.23 A): 1 out of 11 assignments used, quality = 1.00: HB ILE 101 + QB ALA 104 OK 100 100 100 100 1.8-2.9 10176=96, 2.1/10181=66...(25) HB2 MET 59 - QB ALA 104 far 0 87 0 - 4.7-7.5 HB3 ARG 89 - QB ALA 104 far 0 100 0 - 4.8-6.6 HB3 LYS 93 - QB ALA 104 far 0 97 0 - 6.7-8.5 HB3 GLN 111 - QB ALA 104 far 0 100 0 - 7.2-8.6 HB2 LYS 86 - QB ALA 104 far 0 92 0 - 7.5-10.3 HB2 ARG 144 - QB ALA 104 far 0 60 0 - 8.4-18.7 HB2 GLN 62 - QB ALA 104 far 0 71 0 - 8.6-11.5 HG13 ILE 83 - QB ALA 104 far 0 95 0 - 9.0-10.6 QE MET 68 - QB ALA 104 far 0 99 0 - 9.5-11.3 HB3 LEU 69 - QB ALA 104 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9200 from cnoeabs.peaks (1.99, 1.28, 18.55 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.94: QE MET 59 + QB ALA 104 OK 94 100 95 99 2.4-5.0 10405=80, 10402/2.1=54...(16) HB2 GLN 111 - QB ALA 104 far 0 98 0 - 7.4-9.8 QE MET 11 - QB ALA 104 far 0 93 0 - 7.6-18.5 HB3 GLU 90 - QB ALA 104 far 0 89 0 - 8.9-10.8 HB3 MET 11 - QB ALA 104 far 0 68 0 - 9.4-24.9 QE MET 113 - QB ALA 104 far 0 100 0 - 9.6-11.2 Violated in 3 structures by 0.10 A. Peak 9201 from cnoeabs.peaks (1.62, 1.28, 18.55 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.96: HG LEU 108 + QB ALA 104 OK 82 98 85 99 3.6-4.8 2.1/9196=81...(17) HB2 LEU 97 + QB ALA 104 OK 76 97 85 92 2.8-5.5 10128/9197=54...(17) HB3 LEU 64 - QB ALA 104 far 0 100 0 - 6.8-10.0 HD2 LYS 61 - QB ALA 104 far 0 76 0 - 8.9-12.7 HG3 ARG 144 - QB ALA 104 far 0 100 0 - 9.0-18.7 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 9.2-11.3 HD3 LYS 61 - QB ALA 104 far 0 76 0 - 9.5-12.4 HG2 ARG 144 - QB ALA 104 far 0 93 0 - 9.6-17.4 Violated in 6 structures by 0.05 A. Peak 9202 from cnoeabs.peaks (2.38, 1.28, 18.55 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HG3 MET 59 + QB ALA 104 OK 99 99 100 100 3.8-7.1 3.4/9200=100, ~10402=88...(13) HG2 MET 59 + QB ALA 104 OK 95 100 95 100 3.6-8.2 3.4/9200=100, ~10402=88...(14) HB ILE 91 + QB ALA 104 OK 93 99 100 94 5.3-7.3 8968/9197=79...(3) Violated in 0 structures by 0.00 A. Peak 9203 from cnoeabs.peaks (4.01, 1.28, 18.55 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: HB THR 107 + QB ALA 104 OK 100 100 100 100 3.8-4.7 3403/2.1=75...(15) HB3 SER 100 - QB ALA 104 far 0 100 0 - 5.2-8.7 HB2 SER 103 - QB ALA 104 far 0 100 0 - 5.4-5.8 HA LEU 69 - QB ALA 104 far 0 90 0 - 8.4-10.2 HA VAL 63 - QB ALA 104 far 0 96 0 - 9.4-11.7 Violated in 20 structures by 0.40 A. Peak 9204 from cnoeabs.peaks (4.23, 1.28, 18.55 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.97: HB THR 92 + QB ALA 104 OK 88 97 90 100 3.0-4.7 2.1/9197=89...(19) HA ILE 101 + QB ALA 104 OK 76 81 95 100 3.9-4.6 3.0/9199=64...(24) HA THR 102 - QB ALA 104 far 8 85 10 - 4.3-5.8 HB THR 102 - QB ALA 104 far 0 100 0 - 6.0-6.4 HA LYS 93 - QB ALA 104 far 0 90 0 - 6.5-8.0 Violated in 8 structures by 0.07 A. Peak 9205 from cnoeabs.peaks (4.48, 1.28, 18.55 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.80: HA SER 103 + QB ALA 104 OK 80 92 100 87 4.2-4.6 9209/7227=65...(5) Violated in 0 structures by 0.00 A. Peak 9210 from cnoeabs.peaks (7.50, 1.12, 17.85 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.93: HD1 TRP 88 + QB ALA 105 OK 93 96 100 97 2.0-3.4 8926=58, 2.6/8922=41...(13) Violated in 1 structures by 0.00 A. Peak 9211 from cnoeabs.peaks (3.30, 1.12, 17.85 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + QB ALA 105 OK 99 100 100 99 1.9-3.0 1.8/8927=53, 8928=50...(11) HD3 ARG 109 - QB ALA 105 far 0 100 0 - 4.8-8.1 Violated in 0 structures by 0.00 A. Peak 9214 from cnoeabs.peaks (3.96, 1.12, 17.85 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: HA PHE 106 + QB ALA 105 OK 100 100 100 100 3.6-3.9 3.0/7237=93, 9232=83...(14) HA LYS 86 + QB ALA 105 OK 45 76 100 59 3.9-5.0 11698/11675=37...(5) HB3 SER 103 - QB ALA 105 far 0 99 0 - 5.8-6.7 HA3 GLY 143 - QB ALA 105 far 0 89 0 - 8.1-12.2 HA2 GLY 143 - QB ALA 105 far 0 78 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 9215 from cnoeabs.peaks (4.20, 1.12, 17.85 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.65: HA TRP 88 + QB ALA 105 OK 65 65 100 100 4.0-5.0 3.0/9211=85...(12) HA THR 102 - QB ALA 105 far 0 87 0 - 6.1-8.1 HA LYS 93 - QB ALA 105 far 0 81 0 - 8.1-10.2 HA ILE 101 - QB ALA 105 far 0 90 0 - 8.2-8.7 HA LYS 85 - QB ALA 105 far 0 65 0 - 8.2-9.2 Violated in 1 structures by 0.02 A. Peak 9219 from cnoeabs.peaks (0.74, 3.11, 55.10 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + HA ALA 105 OK 100 100 100 100 1.8-3.4 9260=90, 9221/2.1=84...(17) QD2 LEU 108 + HA ALA 105 OK 87 92 95 100 4.3-5.1 9263=81, 2.1/9260=66...(18) QG2 VAL 73 - HA ALA 105 far 0 97 0 - 6.6-7.5 QD1 ILE 136 - HA ALA 105 far 0 97 0 - 8.6-11.8 QD1 LEU 72 - HA ALA 105 far 0 96 0 - 8.8-11.4 QD2 LEU 72 - HA ALA 105 far 0 90 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 9220 from cnoeabs.peaks (0.90, 1.12, 17.85 ppm; 3.92 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 108 - QB ALA 105 far 3 63 5 - 4.0-6.1 QD1 LEU 97 - QB ALA 105 far 0 83 0 - 5.0-7.1 QG2 ILE 101 - QB ALA 105 far 0 87 0 - 5.3-6.8 QD1 ILE 101 - QB ALA 105 far 0 92 0 - 5.6-8.1 QG2 ILE 91 - QB ALA 105 far 0 68 0 - 5.8-7.3 QG2 ILE 136 - QB ALA 105 far 0 87 0 - 5.9-8.6 QG2 VAL 80 - QB ALA 105 far 0 99 0 - 9.3-10.8 HB2 LEU 64 - QB ALA 105 far 0 87 0 - 9.6-10.5 Violated in 19 structures by 0.58 A. Peak 9221 from cnoeabs.peaks (0.76, 1.12, 17.85 ppm; 3.84 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 108 + QB ALA 105 OK 97 97 100 100 3.1-4.3 9196/9222=62...(29) QD2 LEU 108 - QB ALA 105 far 0 68 0 - 5.3-5.9 QD1 LEU 79 - QB ALA 105 far 0 71 0 - 6.2-8.1 QG2 VAL 73 - QB ALA 105 far 0 100 0 - 6.4-7.2 QD1 ILE 136 - QB ALA 105 far 0 100 0 - 6.8-10.0 QD2 LEU 95 - QB ALA 105 far 0 81 0 - 8.1-10.0 QD1 LEU 72 - QB ALA 105 far 0 100 0 - 8.5-10.2 QD2 LEU 72 - QB ALA 105 far 0 100 0 - 8.7-10.4 Violated in 1 structures by 0.02 A. Peak 9222 from cnoeabs.peaks (1.28, 1.12, 17.85 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 104 + QB ALA 105 OK 98 100 100 98 3.2-3.6 7227/7229=60, 4.1=47...(12) HG12 ILE 83 - QB ALA 105 far 0 73 0 - 5.2-6.9 QG2 THR 102 - QB ALA 105 far 0 95 0 - 5.7-7.5 QG2 THR 99 - QB ALA 105 far 0 78 0 - 6.4-11.2 HB3 LEU 97 - QB ALA 105 far 0 73 0 - 6.8-10.0 HG LEU 87 - QB ALA 105 far 0 83 0 - 7.2-8.0 HG LEU 79 - QB ALA 105 far 0 65 0 - 8.6-10.8 Violated in 20 structures by 0.28 A. Peak 9223 from cnoeabs.peaks (1.62, 3.11, 55.10 ppm; 5.32 A): 1 out of 5 assignments used, quality = 0.98: HG LEU 108 + HA ALA 105 OK 98 98 100 100 3.5-4.5 2.1/9263=96, 2.1/9260=92...(17) HB2 LEU 97 - HA ALA 105 far 0 97 0 - 6.2-9.6 HB2 LEU 87 - HA ALA 105 far 0 100 0 - 8.3-10.0 HG3 ARG 144 - HA ALA 105 far 0 100 0 - 9.7-22.0 HB3 LEU 64 - HA ALA 105 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 9228 from cnoeabs.peaks (2.96, 1.12, 17.85 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.97: HB2 PHE 106 + QB ALA 105 OK 97 97 100 100 3.8-4.4 7239/7237=87, 4.7=82...(9) HA VAL 82 - QB ALA 105 far 0 83 0 - 6.8-8.1 HE2 LYS 93 - QB ALA 105 far 0 96 0 - 8.5-12.9 HE3 LYS 93 - QB ALA 105 far 0 78 0 - 9.2-13.1 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 9.6-12.1 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 9230 from cnoeabs.peaks (2.09, 7.14, 131.28 ppm; 5.46 A): 3 out of 6 assignments used, quality = 0.71: HG2 PRO 118 + QE PHE 45 OK 40 41 100 99 1.9-3.9 2.3/9426=62, ~11031=41...(16) HG2 GLU 122 + QE PHE 45 OK 34 34 100 100 2.0-4.7 1.8/9445=92, 9444=87...(19) HD2 ARG 49 + QE PHE 45 OK 27 27 100 100 2.3-4.6 ~10667=60, 10665/2.2=57...(15) HB3 GLU 142 - QD PHE 106 far 0 99 0 - 7.1-12.3 HB VAL 53 - QE PHE 45 far 0 41 0 - 9.2-12.1 HB2 PRO 129 - QE PHE 45 far 0 33 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 9231 from cnoeabs.peaks (1.93, 7.14, 131.28 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.62: HB2 PRO 118 + QE PHE 45 OK 38 38 100 100 1.9-4.4 4.3/9427=89...(16) HB3 GLU 122 + QE PHE 45 OK 38 38 100 100 3.4-4.6 3.0/9445=97, 3.0/9444=96...(20) HB2 MET 59 - QD PHE 106 far 5 94 5 - 7.3-12.2 HB2 ARG 140 - QD PHE 106 lone 2 99 65 2 4.3-8.2 HB ILE 136 - QD PHE 106 lone 1 83 30 2 6.5-9.3 HG13 ILE 83 - QD PHE 106 far 0 87 0 - 8.0-9.9 HB2 LYS 86 - QD PHE 106 far 0 90 0 - 8.2-12.0 HB3 PRO 98 - QD PHE 106 far 0 81 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 9232 from cnoeabs.peaks (1.12, 3.96, 60.28 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HA PHE 106 OK 100 100 100 100 3.6-3.9 7237/3.0=97, 9228/3.0=83...(14) Violated in 0 structures by 0.00 A. Peak 9235 from cnoeabs.peaks (7.15, 3.71, 66.06 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 106 + HA THR 107 OK 98 98 100 100 2.9-3.9 7254/3.0=73, 9236/3.0=57...(12) QE TYR 115 - HA THR 107 far 0 96 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 9236 from cnoeabs.peaks (7.13, 4.02, 68.28 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 106 + HB THR 107 OK 96 100 100 96 4.2-5.7 7254/3454=71...(5) QE TYR 115 - HB THR 107 far 0 76 0 - 9.2-11.2 Violated in 11 structures by 0.14 A. Peak 9241 from cnoeabs.peaks (1.03, 3.71, 66.06 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.85: QG2 THR 110 + HA THR 107 OK 85 100 85 100 4.4-5.3 10240=100, 2.1/3593=81...(7) QD2 LEU 69 - HA THR 107 far 0 76 0 - 6.5-7.5 HG3 LYS 114 - HA THR 107 far 0 78 0 - 8.0-10.8 Violated in 20 structures by 0.60 A. Peak 9242 from cnoeabs.peaks (0.87, 3.71, 66.06 ppm; 6.80 A): 4 out of 8 assignments used, quality = 0.99: QG2 ILE 101 + HA THR 107 OK 93 95 100 99 4.6-6.5 9245/3.2=46...(15) QD1 LEU 97 + HA THR 107 OK 71 97 90 81 6.1-10.0 9129/9250=35...(9) QD1 ILE 101 + HA THR 107 OK 58 90 65 99 5.7-9.2 9179/3.0=49, ~9245=37...(19) QD1 LEU 64 + HA THR 107 OK 29 97 30 100 7.0-8.3 ~10916=91, ~11375=86...(14) QG2 ILE 136 - HA THR 107 lone 4 95 25 17 7.3-8.6 9332/9250=9, 10331/4.8=7 QD2 LEU 97 - HA THR 107 far 0 76 0 - 7.9-9.8 QG2 ILE 83 - HA THR 107 far 0 93 0 - 8.4-9.9 QG2 ILE 56 - HA THR 107 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 9243 from cnoeabs.peaks (0.89, 4.02, 68.28 ppm; 4.73 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 101 + HB THR 107 OK 98 98 100 100 2.7-4.5 9169/3403=78...(16) QD1 LEU 97 + HB THR 107 OK 83 97 90 96 3.9-7.6 9129/9249=64...(10) QD1 ILE 101 + HB THR 107 OK 63 99 65 98 3.9-7.1 9179=49, 3.1/10429=36...(22) HB2 LEU 64 - HB THR 107 far 0 65 0 - 5.8-7.5 QG2 ILE 136 - HB THR 107 far 0 98 0 - 9.0-10.6 QG2 ILE 56 - HB THR 107 far 0 68 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 9244 from cnoeabs.peaks (0.74, 4.02, 68.28 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 107 OK 99 99 100 100 3.4-5.2 9196/9203=74...(21) QD2 LEU 108 + HB THR 107 OK 97 97 100 100 3.9-5.3 2.1/9248=61...(18) QG2 VAL 73 - HB THR 107 far 0 92 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9245 from cnoeabs.peaks (0.89, 1.22, 21.95 ppm; 3.81 A): 3 out of 9 assignments used, quality = 0.98: QG2 ILE 101 + QG2 THR 107 OK 87 100 95 92 2.9-4.9 9169/11044=45...(18) QD1 LEU 97 + QG2 THR 107 OK 68 99 90 76 3.0-7.3 9129/9251=28...(15) QD1 ILE 101 + QG2 THR 107 OK 47 100 55 85 3.3-6.7 9179/2.1=36, 3.1/3340=15...(18) QD1 LEU 64 - QG2 THR 107 far 10 65 15 - 4.1-5.4 QG2 ILE 56 - QG2 THR 107 far 0 81 0 - 6.3-7.5 QG1 VAL 53 - QG2 THR 107 far 0 85 0 - 7.6-10.0 QG1 VAL 63 - QG2 THR 107 far 0 83 0 - 7.7-9.3 QG2 ILE 136 - QG2 THR 107 far 0 100 0 - 8.1-9.0 QD2 LEU 29 - QG2 THR 107 far 0 63 0 - 9.1-11.3 Violated in 2 structures by 0.01 A. Peak 9246 from cnoeabs.peaks (0.74, 1.22, 21.95 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + QG2 THR 107 OK 98 100 100 98 4.1-4.9 3509/7270=44...(18) QD2 LEU 108 + QG2 THR 107 OK 90 92 100 97 2.5-4.2 2.1/9252=40...(17) QG2 VAL 73 - QG2 THR 107 far 0 97 0 - 7.4-8.2 QD1 LEU 72 - QG2 THR 107 far 0 96 0 - 8.6-11.9 QD1 ILE 136 - QG2 THR 107 far 0 97 0 - 8.9-10.0 QD2 LEU 72 - QG2 THR 107 far 0 90 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 9247 from cnoeabs.peaks (0.61, 1.22, 21.95 ppm; 5.35 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 64 + QG2 THR 107 OK 92 92 100 100 3.2-4.2 10916=88, 8372/9254=64...(18) QD1 ILE 56 - QG2 THR 107 far 0 85 0 - 7.5-9.6 QD2 LEU 79 - QG2 THR 107 far 0 100 0 - 8.0-9.8 QD1 LEU 132 - QG2 THR 107 far 0 60 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 9248 from cnoeabs.peaks (1.60, 4.02, 68.28 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 108 + HB THR 107 OK 99 99 100 100 2.9-3.9 9239/3454=59...(15) HB2 LEU 97 - HB THR 107 far 15 100 15 - 5.6-7.7 HG3 ARG 109 - HB THR 107 far 4 78 5 - 5.9-9.4 HB3 LEU 64 - HB THR 107 far 0 90 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 9249 from cnoeabs.peaks (1.99, 4.02, 68.28 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: QE MET 59 + HB THR 107 OK 100 100 100 100 1.8-3.4 10401=95, 10406/2.1=62...(21) HB2 GLN 111 - HB THR 107 far 5 97 5 - 4.8-7.4 QE MET 113 - HB THR 107 far 0 100 0 - 8.8-10.3 QE MET 11 - HB THR 107 far 0 92 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 9250 from cnoeabs.peaks (1.98, 3.71, 66.06 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: QE MET 59 + HA THR 107 OK 100 100 100 100 4.0-4.7 10401/3.0=100...(21) HB2 GLN 111 + HA THR 107 OK 96 96 100 100 4.6-6.8 ~9254=62, ~10165=61...(14) QE MET 113 - HA THR 107 far 0 99 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 9251 from cnoeabs.peaks (1.98, 1.22, 21.95 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: QE MET 59 + QG2 THR 107 OK 99 100 100 100 1.8-2.2 10401/2.1=74, 10567=57...(26) HB2 GLN 111 + QG2 THR 107 OK 91 95 100 96 3.2-4.6 3.0/9254=48...(13) QE MET 113 - QG2 THR 107 far 0 99 0 - 7.2-8.4 QE MET 11 - QG2 THR 107 far 0 87 0 - 7.9-14.0 HB VAL 63 - QG2 THR 107 far 0 99 0 - 8.2-9.9 HB ILE 56 - QG2 THR 107 far 0 60 0 - 8.6-10.3 HB2 LYS 61 - QG2 THR 107 far 0 65 0 - 8.9-11.5 HB3 MET 11 - QG2 THR 107 far 0 78 0 - 9.6-19.4 Violated in 0 structures by 0.00 A. Peak 9252 from cnoeabs.peaks (1.60, 1.22, 21.95 ppm; 4.68 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 108 + QG2 THR 107 OK 100 100 100 100 3.0-3.8 9248/2.1=64, 2.1/9246=56...(16) HB3 LEU 64 + QG2 THR 107 OK 87 97 95 95 4.3-5.9 3.1/10916=83, 2780=23...(14) HB2 LEU 97 - QG2 THR 107 far 10 100 10 - 5.0-7.4 HG3 ARG 109 - QG2 THR 107 far 0 65 0 - 5.9-8.7 HD2 LYS 61 - QG2 THR 107 far 0 96 0 - 8.8-12.1 HD3 LYS 61 - QG2 THR 107 far 0 96 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 9253 from cnoeabs.peaks (2.39, 1.22, 21.95 ppm; 4.70 A): 2 out of 5 assignments used, quality = 1.00: HG3 MET 59 + QG2 THR 107 OK 100 100 100 100 2.9-4.8 ~10401=48, ~9249=46...(22) HG2 MET 59 + QG2 THR 107 OK 99 100 100 100 1.9-5.0 8374/10916=69, ~10401=48...(22) HB ILE 91 - QG2 THR 107 far 0 100 0 - 7.3-8.4 QE MET 46 - QG2 THR 107 far 0 60 0 - 9.1-10.5 HG2 GLN 25 - QG2 THR 107 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 9254 from cnoeabs.peaks (2.79, 1.22, 21.95 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 111 + QG2 THR 107 OK 99 99 100 100 1.9-4.0 1.8/10165=99...(17) HE2 LYS 114 - QG2 THR 107 poor 19 63 30 - 5.3-10.1 Violated in 0 structures by 0.00 A. Peak 9257 from cnoeabs.peaks (3.99, 0.73, 23.80 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.95: HA LEU 69 + QD2 LEU 108 OK 87 99 100 88 4.0-5.3 3.9/8477=42...(7) HB THR 107 + QD2 LEU 108 OK 65 65 100 99 3.9-5.3 4.7/3501=51, 2.1/9246=50...(18) HB2 SER 103 - QD2 LEU 108 far 0 78 0 - 7.7-8.8 HB3 SER 103 - QD2 LEU 108 far 0 65 0 - 8.4-9.8 HA MET 113 - QD2 LEU 108 far 0 98 0 - 8.4-9.9 HA LYS 114 - QD2 LEU 108 far 0 98 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9258 from cnoeabs.peaks (3.98, 0.75, 26.39 ppm; 3.38 A): 1 out of 9 assignments used, quality = 0.60: HA3 GLY 94 + QD1 LEU 72 OK 60 63 100 94 2.5-4.0 11723/2.1=38...(15) HA LEU 69 - QD1 LEU 72 far 3 70 5 - 3.8-6.1 HA LEU 69 - QD1 LEU 108 far 0 85 0 - 4.6-6.4 HA PHE 106 - QD1 LEU 108 far 0 83 0 - 4.6-6.8 HA GLU 75 - QD1 LEU 72 far 0 89 0 - 5.3-8.4 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 6.6-9.1 HA3 GLY 94 - QD1 LEU 108 far 0 78 0 - 7.1-8.7 HA ALA 60 - QD1 LEU 108 far 0 78 0 - 8.0-9.8 HA MET 113 - QD1 LEU 108 far 0 83 0 - 9.5-10.8 Violated in 8 structures by 0.10 A. Peak 9259 from cnoeabs.peaks (4.24, 0.75, 26.39 ppm; 3.64 A): 1 out of 10 assignments used, quality = 0.99: HB THR 92 + QD1 LEU 108 OK 99 100 100 99 2.6-4.1 2.1/9028=52...(18) HA LEU 95 - QD1 LEU 72 far 2 47 5 - 3.4-7.5 HB THR 99 - QD1 LEU 108 far 0 76 0 - 5.5-11.1 HA LYS 93 - QD1 LEU 72 far 0 57 0 - 5.8-7.7 HA LEU 95 - QD1 LEU 108 far 0 60 0 - 5.9-9.4 HB THR 92 - QD1 LEU 72 far 0 89 0 - 6.1-9.1 HA LYS 93 - QD1 LEU 108 far 0 71 0 - 6.2-7.3 HA THR 102 - QD1 LEU 108 far 0 63 0 - 7.7-9.5 HB THR 99 - QD1 LEU 72 far 0 61 0 - 8.5-14.0 HB THR 102 - QD1 LEU 108 far 0 97 0 - 8.5-10.1 Violated in 19 structures by 0.32 A. Peak 9260 from cnoeabs.peaks (3.10, 0.75, 26.39 ppm; 4.06 A): 1 out of 9 assignments used, quality = 0.97: HA ALA 105 + QD1 LEU 108 OK 97 97 100 100 1.8-3.4 2.1/9221=85, 9263/2.1=70...(17) HB3 PHE 106 - QD1 LEU 108 far 0 71 0 - 5.9-7.7 HD2 ARG 109 - QD1 LEU 108 far 0 92 0 - 6.6-8.9 HB3 ASN 96 - QD1 LEU 72 far 0 80 0 - 7.3-10.9 HA LEU 79 - QD1 LEU 108 far 0 68 0 - 7.5-8.5 HB3 ASN 96 - QD1 LEU 108 far 0 95 0 - 7.8-10.0 HA2 GLY 78 - QD1 LEU 72 far 0 72 0 - 8.4-9.9 HA LEU 79 - QD1 LEU 72 far 0 54 0 - 8.7-9.5 HA ALA 105 - QD1 LEU 72 far 0 82 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 9263 from cnoeabs.peaks (3.10, 0.73, 23.80 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 105 + QD2 LEU 108 OK 97 97 100 100 4.3-5.1 9260/2.1=93, ~9221=75...(18) HB3 ASN 96 - QD2 LEU 108 far 0 95 0 - 6.9-9.2 HB3 PHE 106 - QD2 LEU 108 far 0 71 0 - 7.5-8.9 HA LEU 79 - QD2 LEU 108 far 0 68 0 - 7.6-9.2 HD2 ARG 109 - QD2 LEU 108 far 0 92 0 - 8.0-9.5 Violated in 1 structures by 0.00 A. Peak 9265 from cnoeabs.peaks (2.38, 0.73, 23.80 ppm; 6.18 A): 3 out of 6 assignments used, quality = 1.00: HG2 MET 59 + QD2 LEU 108 OK 99 99 100 100 2.4-5.9 3.4/10170=99, ~10408=40...(20) HB ILE 91 + QD2 LEU 108 OK 97 97 100 100 2.6-5.1 ~10173=79...(18) HG3 MET 59 + QD2 LEU 108 OK 97 97 100 100 2.9-6.4 3.4/10170=99, ~10408=40...(18) HB2 PRO 98 - QD2 LEU 108 far 0 57 0 - 7.6-10.6 HG3 GLN 25 - QD2 LEU 108 far 0 73 0 - 9.0-11.8 HG2 GLN 25 - QD2 LEU 108 far 0 97 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 9266 from cnoeabs.peaks (4.18, 0.73, 23.80 ppm; 4.56 A): 2 out of 4 assignments used, quality = 0.94: HA TRP 88 + QD2 LEU 108 OK 91 97 95 99 4.5-7.3 10168/2.1=72...(17) HA LEU 64 + QD2 LEU 108 OK 34 98 75 46 4.5-5.7 9878=30, 11023/10170=17...(4) HA PHE 67 - QD2 LEU 108 far 0 93 0 - 8.8-9.6 HG1 THR 74 - QD2 LEU 108 far 0 97 0 - 9.6-11.0 Violated in 6 structures by 0.04 A. Peak 9267 from cnoeabs.peaks (6.84, 3.61, 60.23 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 88 + HA ARG 109 OK 93 93 100 100 1.9-2.4 2.5/9268=68...(23) Violated in 0 structures by 0.00 A. Peak 9268 from cnoeabs.peaks (6.42, 3.61, 60.23 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 88 + HA ARG 109 OK 98 99 100 100 2.4-3.6 2.5/9267=69...(16) Violated in 0 structures by 0.00 A. Peak 9271 from cnoeabs.peaks (0.77, 3.61, 60.23 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.91: QD1 LEU 79 + HA ARG 109 OK 91 98 95 98 2.2-4.9 8720/9267=46...(20) QG2 VAL 73 - HA ARG 109 far 13 89 15 - 4.6-5.8 QD1 ILE 136 - HA ARG 109 far 0 90 0 - 4.9-6.7 QD1 LEU 108 - HA ARG 109 far 0 68 0 - 5.1-5.7 QG1 VAL 80 - HA ARG 109 far 0 73 0 - 8.4-9.3 QG2 THR 74 - HA ARG 109 far 0 97 0 - 8.6-9.7 QD2 LEU 95 - HA ARG 109 far 0 100 0 - 8.7-11.0 QD2 LEU 126 - HA ARG 109 far 0 87 0 - 9.3-13.6 QD1 LEU 72 - HA ARG 109 far 0 92 0 - 9.9-12.3 Violated in 1 structures by 0.05 A. Peak 9272 from cnoeabs.peaks (0.65, 3.61, 60.23 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.83: QD1 ILE 83 + HA ARG 109 OK 83 83 100 100 3.4-4.1 9274/3524=50...(20) QD2 LEU 64 - HA ARG 109 far 0 76 0 - 6.2-7.6 HB3 LEU 116 - HA ARG 109 far 0 73 0 - 7.1-10.3 QD2 LEU 66 - HA ARG 109 far 0 93 0 - 8.8-11.3 QD1 LEU 126 - HA ARG 109 far 0 89 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 9273 from cnoeabs.peaks (0.66, 1.38, 29.64 ppm; 5.45 A): 2 out of 6 assignments used, quality = 0.99: QD1 ILE 83 + HB2 ARG 109 OK 98 98 100 100 2.3-5.4 2520/11043=85...(19) QD1 ILE 83 + HB VAL 82 OK 54 54 100 100 3.1-4.3 10020/2.1=90...(24) QD1 LEU 126 - HB VAL 82 far 0 29 0 - 6.5-8.5 HB3 LEU 116 - HB VAL 82 far 0 50 0 - 8.7-11.2 QD1 LEU 126 - HB2 ARG 109 far 0 63 0 - 9.6-13.8 HB3 LEU 116 - HB2 ARG 109 far 0 95 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 9274 from cnoeabs.peaks (0.67, 3.30, 43.65 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HD3 ARG 109 OK 100 100 100 100 1.9-4.0 10009=100, 2.1/10238=39...(24) Violated in 0 structures by 0.00 A. Peak 9275 from cnoeabs.peaks (0.76, 3.30, 43.65 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 136 + HD3 ARG 109 OK 100 100 100 100 2.0-4.4 9668=100, 9669/1.8=90...(31) QD1 LEU 79 + HD3 ARG 109 OK 43 76 60 94 3.6-5.7 9271/3524=44...(24) QD1 LEU 108 - HD3 ARG 109 far 0 96 0 - 6.4-9.2 QG2 VAL 73 - HD3 ARG 109 far 0 100 0 - 7.1-9.0 QD2 LEU 108 - HD3 ARG 109 far 0 63 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 9276 from cnoeabs.peaks (3.94, 3.61, 60.23 ppm; 5.58 A): 1 out of 2 assignments used, quality = 0.90: HA PHE 106 + HA ARG 109 OK 90 90 100 100 5.2-6.0 7281/2.9=82, 3539/3.0=68...(13) HA LYS 86 - HA ARG 109 far 0 97 0 - 7.9-9.3 Violated in 13 structures by 0.12 A. Peak 9277 from cnoeabs.peaks (7.36, 3.81, 66.23 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.97: H ARG 109 + HA THR 110 OK 93 96 100 97 5.4-5.6 7305/3.0=84...(6) H LYS 114 + HA THR 110 OK 63 63 100 100 3.5-4.4 3.0/7374=78, 4.7/3591=61...(15) Violated in 0 structures by 0.00 A. Peak 9278 from cnoeabs.peaks (7.29, 1.03, 21.21 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 106 - QG2 THR 110 lone 9 100 60 15 3.5-5.7 4833=15 QD TYR 115 - QG2 THR 110 far 0 83 0 - 5.4-7.1 Violated in 19 structures by 0.71 A. Peak 9279 from cnoeabs.peaks (1.57, 3.81, 66.23 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.91: HG3 ARG 109 + HA THR 110 OK 74 100 75 98 3.2-6.3 3.0/11127=53, ~7308=45...(14) HG2 ARG 109 + HA THR 110 OK 67 97 70 99 3.9-6.2 3.0/11127=53...(14) HB3 LEU 79 - HA THR 110 far 0 73 0 - 7.8-10.2 HB2 LEU 79 - HA THR 110 far 0 78 0 - 8.1-9.8 Violated in 3 structures by 0.06 A. Peak 9280 from cnoeabs.peaks (2.00, 3.81, 66.23 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.99: QE MET 113 + HA THR 110 OK 99 99 100 100 2.5-3.3 9337=98, 9333/3600=81...(15) HB2 GLN 111 - HA THR 110 far 0 100 0 - 5.5-6.6 QE MET 59 - HA THR 110 far 0 97 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 9281 from cnoeabs.peaks (2.76, 3.81, 66.23 ppm; 5.17 A): 3 out of 3 assignments used, quality = 0.98: HG3 MET 113 + HA THR 110 OK 90 90 100 100 2.2-5.8 3.3/9337=94, 3.0/3591=89...(18) HG3 GLN 111 + HA THR 110 OK 58 92 65 97 5.3-7.7 ~9284=51, 7362/7356=39...(12) HE2 LYS 114 + HA THR 110 OK 54 99 55 100 3.0-8.0 9287/3600=49, ~9290=46...(20) Violated in 0 structures by 0.00 A. Peak 9283 from cnoeabs.peaks (2.76, 4.11, 68.41 ppm; 6.07 A): 2 out of 3 assignments used, quality = 0.98: HG3 GLN 111 + HB THR 110 OK 93 93 100 100 3.0-6.7 1.8/9284=97, 4.7/3598=78...(12) HE2 LYS 114 + HB THR 110 OK 64 99 65 100 3.5-8.0 ~9290=77, ~9290=77...(16) HG3 MET 113 - HB THR 110 far 13 89 15 - 4.7-8.7 Violated in 0 structures by 0.00 A. Peak 9284 from cnoeabs.peaks (2.12, 4.11, 68.41 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLN 111 + HB THR 110 OK 98 99 100 98 3.2-5.3 10165/9286=62...(13) Violated in 9 structures by 0.04 A. Peak 9285 from cnoeabs.peaks (1.99, 4.11, 68.41 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: QE MET 113 + HB THR 110 OK 100 100 100 100 5.1-5.7 9333/2.1=100...(14) HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.9-5.7 3.9/3598=74, 3.0/9284=72...(18) QE MET 59 - HB THR 110 far 10 100 10 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 9286 from cnoeabs.peaks (1.20, 4.11, 68.41 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.88: QG2 THR 107 + HB THR 110 OK 88 89 100 99 4.0-4.9 3.2/3593=72, ~10177=46...(11) HB3 LEU 108 - HB THR 110 far 0 89 0 - 6.8-7.6 Violated in 4 structures by 0.03 A. Peak 9287 from cnoeabs.peaks (2.76, 1.03, 21.21 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.94: HE2 LYS 114 + QG2 THR 110 OK 84 99 85 99 1.9-5.4 3.0/9290=67...(18) HG3 GLN 111 + QG2 THR 110 OK 64 92 70 99 3.6-6.0 3.5/9294=53...(18) HG3 MET 113 - QG2 THR 110 far 14 90 15 - 2.8-6.6 HB2 ASN 54 - QG2 THR 110 far 0 92 0 - 9.8-14.5 Violated in 5 structures by 0.05 A. Peak 9288 from cnoeabs.peaks (1.98, 1.03, 21.21 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.98: QE MET 113 + QG2 THR 110 OK 98 98 100 100 3.2-4.8 9333=93, 9337/3600=82...(16) HB2 GLN 111 - QG2 THR 110 far 9 93 10 - 4.3-6.3 QE MET 59 - QG2 THR 110 far 0 99 0 - 6.5-7.7 Violated in 1 structures by 0.03 A. Peak 9289 from cnoeabs.peaks (1.67, 1.03, 21.21 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.82: HB2 LYS 114 + QG2 THR 110 OK 82 83 100 99 2.7-5.2 3.6/9290=68...(17) HG13 ILE 136 - QG2 THR 110 far 9 89 10 - 4.9-7.1 HB2 PRO 57 - QG2 THR 110 far 0 81 0 - 5.8-8.1 HG2 ARG 140 - QG2 THR 110 far 0 90 0 - 7.5-10.4 HB2 ARG 145 - QG2 THR 110 far 0 100 0 - 9.7-21.2 Violated in 7 structures by 0.08 A. Peak 9290 from cnoeabs.peaks (1.41, 1.03, 21.21 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.98: HD2 LYS 114 + QG2 THR 110 OK 98 100 100 98 1.9-4.6 1.8/10638=72...(18) HB2 ARG 109 - QG2 THR 110 far 3 68 5 - 4.7-6.7 HG LEU 132 - QG2 THR 110 far 0 60 0 - 6.9-9.3 HG LEU 116 - QG2 THR 110 far 0 100 0 - 7.6-9.3 HB2 LEU 69 - QG2 THR 110 far 0 76 0 - 9.7-11.2 Violated in 8 structures by 0.17 A. Peak 9291 from cnoeabs.peaks (2.20, 1.03, 21.21 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.97: HB2 MET 113 + QG2 THR 110 OK 97 97 100 100 3.9-5.0 3724/9333=78...(15) HB3 PRO 57 - QG2 THR 110 far 0 81 0 - 6.0-8.1 Violated in 12 structures by 0.16 A. Peak 9292 from cnoeabs.peaks (4.64, 3.81, 66.23 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: HG1 THR 110 + HA THR 110 OK 100 100 100 100 2.3-3.9 4.0=100 HA GLN 111 + HA THR 110 OK 100 100 100 100 4.8-4.9 5.0=93, 9293/3600=65...(14) Violated in 0 structures by 0.00 A. Peak 9293 from cnoeabs.peaks (4.64, 1.03, 21.21 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: HG1 THR 110 + QG2 THR 110 OK 100 100 100 100 2.0-3.0 3.0=100 HA GLN 111 + QG2 THR 110 OK 99 100 100 99 2.9-4.5 2.9/3603=58, 5.0/3600=38...(23) HA ASP 16 - QG2 THR 110 far 0 89 0 - 9.5-20.9 Violated in 0 structures by 0.00 A. Peak 9294 from cnoeabs.peaks (6.65, 1.03, 21.21 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.92: HE22 GLN 111 + QG2 THR 110 OK 92 99 100 93 2.4-4.4 1.7/10242=76...(8) Violated in 2 structures by 0.00 A. Peak 9300 from cnoeabs.peaks (1.40, 3.91, 62.06 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 116 + HA TYR 112 OK 100 100 100 100 2.4-4.3 2.1/10223=85...(18) HB2 LEU 69 + HA TYR 112 OK 73 83 90 99 4.3-6.0 3.2/11536=58...(18) HD2 LYS 114 - HA TYR 112 far 0 100 0 - 6.5-9.1 HB2 ARG 109 - HA TYR 112 far 0 76 0 - 7.4-8.6 HG12 ILE 91 - HA TYR 112 far 0 78 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 9301 from cnoeabs.peaks (1.00, 3.91, 62.06 ppm; 3.29 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 69 + HA TYR 112 OK 91 100 100 91 2.0-2.9 8459/3.7=36...(18) QD1 LEU 116 + HA TYR 112 OK 90 92 100 98 2.0-3.4 10223=53, 10694/2.9=33...(21) QD2 LEU 116 + HA TYR 112 OK 29 100 30 98 3.9-5.2 2.1/10223=50...(23) QG2 THR 110 - HA TYR 112 far 0 63 0 - 6.2-7.3 HG12 ILE 136 - HA TYR 112 far 0 93 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 9302 from cnoeabs.peaks (0.76, 3.91, 62.06 ppm; 5.07 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HA TYR 112 OK 99 100 100 100 4.9-5.7 8553/3.7=81...(11) QD1 LEU 79 + HA TYR 112 OK 76 81 95 100 4.6-7.0 9298/2.9=69, 9316/3.6=59...(14) QD1 LEU 108 - HA TYR 112 far 0 93 0 - 6.9-7.8 QD2 LEU 95 - HA TYR 112 far 0 89 0 - 7.2-9.0 QG2 THR 74 - HA TYR 112 far 0 76 0 - 7.7-8.5 QD1 ILE 136 - HA TYR 112 far 0 100 0 - 8.4-9.8 QD2 LEU 72 - HA TYR 112 far 0 100 0 - 9.5-11.3 QD1 LEU 72 - HA TYR 112 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9303 from cnoeabs.peaks (0.65, 3.91, 62.06 ppm; 4.41 A): 3 out of 6 assignments used, quality = 0.93: QD2 LEU 64 + HA TYR 112 OK 73 81 100 91 3.5-4.9 9299/2.9=67...(8) HB3 LEU 116 + HA TYR 112 OK 68 68 100 100 3.3-5.1 3.1/10223=69...(17) QD2 LEU 66 + HA TYR 112 OK 21 90 30 78 5.0-6.4 11111/7415=32...(8) QD2 LEU 39 - HA TYR 112 far 0 92 0 - 7.0-7.8 QD1 ILE 83 - HA TYR 112 far 0 78 0 - 7.1-7.7 QD1 LEU 126 - HA TYR 112 far 0 92 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (1.00, 3.25, 38.88 ppm; 5.02 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 69 + HB2 TYR 112 OK 100 100 100 100 1.9-3.9 8459/2.7=91, ~8457=66...(19) QD1 LEU 116 + HB2 TYR 112 OK 92 92 100 100 3.2-5.1 9398/2.7=81...(26) QD2 LEU 116 + HB2 TYR 112 OK 25 100 25 100 5.8-7.0 9402/2.7=82, ~9398=64...(24) QG2 THR 110 - HB2 TYR 112 far 3 63 5 - 5.9-7.4 HG12 ILE 136 - HB2 TYR 112 far 0 93 0 - 7.1-11.1 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (0.98, 3.41, 38.88 ppm; 5.61 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 112 OK 99 99 100 100 3.3-5.4 10694/1.8=99...(25) QD2 LEU 69 + HB3 TYR 112 OK 68 68 100 100 1.9-4.7 ~8457=78, ~10993=65...(20) QD2 LEU 116 + HB3 TYR 112 OK 50 71 70 100 5.7-7.2 ~10694=81, ~9398=76...(24) HG12 ILE 136 - HB3 TYR 112 far 0 99 0 - 7.3-9.8 QD1 LEU 29 - HB3 TYR 112 far 0 78 0 - 9.1-11.9 QG2 THR 51 - HB3 TYR 112 far 0 73 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 9306 from cnoeabs.peaks (0.99, 6.93, 133.83 ppm; 4.78 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + QD TYR 112 OK 100 100 100 100 2.0-2.8 9398=90, 9397/2.2=88...(23) QD2 LEU 116 + QD TYR 112 OK 83 83 100 100 4.4-5.0 2.1/9398=85, 9402=67...(20) QD2 LEU 69 + QD TYR 112 OK 81 81 100 100 1.9-2.7 2.1/8457=97, 2.1/4709=74...(15) HG12 ILE 136 - QD TYR 112 far 0 100 0 - 7.4-8.7 QD1 LEU 29 - QD TYR 112 far 0 65 0 - 7.5-9.5 QG2 THR 51 - QD TYR 112 far 0 60 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 9307 from cnoeabs.peaks (0.76, 6.93, 133.83 ppm; 5.54 A): 6 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD TYR 112 OK 99 99 100 100 2.1-3.2 2.1/8551=99...(20) QD1 LEU 79 + QD TYR 112 OK 87 87 100 100 2.1-3.7 2.1/8717=96, 9978=77...(22) QG2 THR 74 + QD TYR 112 OK 66 83 100 80 5.3-6.0 9948/8551=42...(6) QD1 ILE 136 + QD TYR 112 OK 51 99 60 85 5.9-7.0 10466/10248=79...(4) QD1 LEU 108 + QD TYR 112 OK 47 89 90 59 5.8-6.6 3512/8457=21...(8) QD2 LEU 95 + QD TYR 112 OK 32 93 60 58 5.5-7.5 2143/8457=34...(5) QD2 LEU 126 - QD TYR 112 far 3 65 5 - 5.9-10.1 QD2 LEU 72 - QD TYR 112 far 0 100 0 - 6.9-8.3 QD1 LEU 72 - QD TYR 112 far 0 99 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 9308 from cnoeabs.peaks (0.62, 6.93, 133.83 ppm; 5.55 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + QD TYR 112 OK 100 100 100 100 1.8-2.2 8717=96, 2.1/9978=95...(22) QD2 LEU 64 + QD TYR 112 OK 94 95 100 100 4.3-5.3 8478/8459=93...(7) QD1 LEU 126 - QD TYR 112 far 0 85 0 - 6.7-8.5 QD1 ILE 56 - QD TYR 112 far 0 81 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 9309 from cnoeabs.peaks (6.92, 4.00, 60.14 ppm; 5.80 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + HA MET 113 OK 100 100 100 100 2.5-4.2 7381/3.0=92...(12) Violated in 0 structures by 0.00 A. Peak 9310 from cnoeabs.peaks (7.14, 1.99, 15.64 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.83: QD TYR 117 + QE MET 113 OK 83 100 85 98 3.7-5.2 2.2/10189=70...(9) QD PHE 106 - QE MET 113 far 0 100 0 - 5.9-8.2 QE TYR 115 - QE MET 113 far 0 87 0 - 7.1-8.6 QE PHE 45 - QE MET 113 far 0 85 0 - 9.7-11.1 Violated in 16 structures by 0.48 A. Peak 9318 from cnoeabs.peaks (0.78, 4.00, 60.14 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 79 + HA MET 113 OK 99 99 100 100 3.6-5.2 2.1/9319=100...(22) QD1 ILE 136 + HA MET 113 OK 84 85 100 99 5.8-6.9 9331/3723=79...(9) QG2 VAL 73 + HA MET 113 OK 66 83 95 83 6.5-8.2 8553/9309=66...(5) QD2 LEU 126 - HA MET 113 far 5 92 5 - 7.3-12.7 QG2 THR 74 - HA MET 113 far 0 99 0 - 7.8-9.1 QG1 VAL 80 - HA MET 113 far 0 81 0 - 8.9-10.1 QD1 LEU 108 - HA MET 113 far 0 60 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 9319 from cnoeabs.peaks (0.62, 4.00, 60.14 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + HA MET 113 OK 100 100 100 100 2.2-4.2 8729=99, 9317/3.0=69...(21) QD2 LEU 64 - HA MET 113 far 0 95 0 - 7.4-8.6 QD1 LEU 126 - HA MET 113 far 0 85 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 9320 from cnoeabs.peaks (0.42, 4.00, 60.14 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.89: QD2 LEU 132 + HA MET 113 OK 71 71 100 100 3.7-4.7 9324/3.0=91, 9325/3.7=78...(17) HG2 LYS 114 + HA MET 113 OK 61 73 85 97 6.1-7.7 7406/3.6=73, ~9313=69...(6) QG2 VAL 82 - HA MET 113 far 0 100 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 9321 from cnoeabs.peaks (0.60, 2.19, 33.22 ppm; 5.88 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 132 + HB2 MET 113 OK 92 92 100 100 3.6-5.1 2.1/10301=100...(21) QD2 LEU 79 + HB2 MET 113 OK 89 89 100 100 1.9-5.3 9323/1.8=80, 8725/3.0=79...(21) QD1 LEU 66 - HB2 MET 113 far 0 68 0 - 7.4-8.9 QD2 LEU 64 - HB2 MET 113 far 0 60 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 9322 from cnoeabs.peaks (0.41, 2.19, 33.22 ppm; 6.33 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 132 + HB2 MET 113 OK 95 95 100 100 2.4-4.6 9324/1.8=100...(18) QG2 VAL 82 - HB2 MET 113 far 0 97 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 9323 from cnoeabs.peaks (0.62, 2.27, 33.22 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 79 + HB3 MET 113 OK 95 100 95 100 2.0-5.4 8725/3.0=66, 8729/3.0=63...(22) QD2 LEU 64 - HB3 MET 113 far 0 95 0 - 7.5-9.5 QD2 LEU 64 - HG2 GLN 62 far 0 49 0 - 7.7-10.4 QD1 ILE 56 - HG2 GLN 62 far 0 39 0 - 9.6-10.9 QD1 LEU 126 - HB3 MET 113 far 0 85 0 - 9.7-12.4 Violated in 1 structures by 0.06 A. Peak 9324 from cnoeabs.peaks (0.41, 2.27, 33.22 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 132 + HB3 MET 113 OK 93 93 100 100 2.6-4.6 10301/1.8=80...(18) QG2 VAL 82 - HB3 MET 113 far 0 97 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.41, 2.25, 32.48 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + HG2 MET 113 OK 98 98 100 100 2.3-4.3 9330/3.3=79, 9328/1.8=76...(26) QG2 VAL 82 - HG2 MET 113 far 0 92 0 - 7.4-11.3 Violated in 2 structures by 0.01 A. Peak 9326 from cnoeabs.peaks (0.62, 2.25, 32.48 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + HG2 MET 113 OK 100 100 100 100 1.9-4.3 8725/1.8=71, 8734=56...(19) QD2 LEU 64 - HG2 MET 113 far 0 95 0 - 7.6-10.4 QD1 LEU 126 - HG2 MET 113 far 0 85 0 - 8.0-12.8 Violated in 4 structures by 0.05 A. Peak 9327 from cnoeabs.peaks (0.61, 2.75, 32.48 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + HG3 MET 113 OK 99 99 100 100 1.8-4.3 8725=71, 9326/1.8=67...(16) QD1 LEU 132 + HG3 MET 113 OK 58 68 85 100 2.3-5.0 2.1/9328=58...(26) QD2 LEU 64 - HG3 MET 113 far 0 87 0 - 7.3-10.3 QD1 LEU 126 - HG3 MET 113 far 0 73 0 - 8.0-13.0 Violated in 2 structures by 0.03 A. Peak 9328 from cnoeabs.peaks (0.41, 2.75, 32.48 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + HG3 MET 113 OK 98 98 100 100 1.9-5.0 9330/3727=85...(27) QG2 VAL 82 - HG3 MET 113 far 0 92 0 - 7.9-10.9 Violated in 3 structures by 0.06 A. Peak 9329 from cnoeabs.peaks (0.60, 1.99, 15.64 ppm; 3.09 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 132 + QE MET 113 OK 92 92 100 100 1.8-3.3 2.1/9330=77, 2.1/9334=58...(24) QD2 LEU 79 + QE MET 113 OK 61 89 70 98 1.7-4.8 8738/9330=41...(22) QD2 LEU 64 - QE MET 113 far 0 60 0 - 7.1-8.6 QD1 LEU 66 - QE MET 113 far 0 68 0 - 7.4-8.7 Violated in 3 structures by 0.01 A. Peak 9330 from cnoeabs.peaks (0.40, 1.99, 15.64 ppm; 2.58 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 132 + QE MET 113 OK 94 100 95 99 1.9-3.6 9577=58, 2.1/9329=50...(19) QG2 VAL 82 - QE MET 113 far 0 78 0 - 6.8-9.3 Violated in 19 structures by 0.31 A. Peak 9331 from cnoeabs.peaks (0.77, 1.99, 15.64 ppm; 2.50 A): 1 out of 7 assignments used, quality = 0.94: QD1 ILE 136 + QE MET 113 OK 94 97 100 96 1.8-2.9 10466=70, 9685/9329=35...(12) QD1 LEU 79 - QE MET 113 poor 20 92 25 85 1.9-5.0 2.1/10662=23...(19) QG2 VAL 73 - QE MET 113 far 0 97 0 - 5.4-8.1 QD1 LEU 108 - QE MET 113 far 0 83 0 - 7.1-8.9 QG2 THR 74 - QE MET 113 far 0 89 0 - 7.4-9.9 QD2 LEU 126 - QE MET 113 far 0 73 0 - 8.2-12.6 QD2 LEU 95 - QE MET 113 far 0 97 0 - 9.8-12.3 Violated in 13 structures by 0.08 A. Peak 9332 from cnoeabs.peaks (0.88, 1.99, 15.64 ppm; 3.29 A): 1 out of 6 assignments used, quality = 0.88: QG2 ILE 136 + QE MET 113 OK 88 100 90 98 2.9-4.4 4617/9331=75, 11044=61...(11) QG2 ILE 83 - QE MET 113 far 3 60 5 - 4.1-6.2 QG2 VAL 80 - QE MET 113 far 0 98 0 - 4.4-6.3 QD1 LEU 64 - QE MET 113 far 0 71 0 - 8.1-9.8 QG1 VAL 53 - QE MET 113 far 0 81 0 - 9.0-10.7 QD1 LEU 97 - QE MET 113 far 0 100 0 - 9.0-13.3 Violated in 15 structures by 0.34 A. Peak 9333 from cnoeabs.peaks (1.01, 1.99, 15.64 ppm; 3.68 A): 2 out of 6 assignments used, quality = 0.93: QG2 THR 110 + QE MET 113 OK 77 83 95 98 3.2-4.8 3.2/9337=63, 9288=61...(14) HG12 ILE 136 + QE MET 113 OK 70 78 90 100 2.9-4.7 2.1/9331=93, 2.3/9332=80...(12) QD2 LEU 69 - QE MET 113 far 0 100 0 - 5.6-7.8 QD1 LEU 116 - QE MET 113 far 0 76 0 - 5.9-8.0 HB2 LEU 116 - QE MET 113 far 0 71 0 - 6.1-9.0 QD2 LEU 116 - QE MET 113 far 0 100 0 - 7.4-8.9 Violated in 1 structures by 0.01 A. Peak 9334 from cnoeabs.peaks (1.37, 1.99, 15.64 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.98: HG LEU 132 + QE MET 113 OK 98 98 100 100 3.3-4.3 2.1/9330=92, 2.1/9329=86...(20) HB2 ARG 109 + QE MET 113 OK 22 96 25 90 3.8-6.5 3.6/9338=46...(7) HB VAL 82 - QE MET 113 far 0 100 0 - 6.4-9.3 HB2 LEU 69 - QE MET 113 far 0 92 0 - 7.8-11.2 HB3 ARG 49 - QE MET 113 far 0 73 0 - 9.8-13.1 HG2 ARG 49 - QE MET 113 far 0 87 0 - 10.0-13.2 Violated in 9 structures by 0.14 A. Peak 9335 from cnoeabs.peaks (1.26, 1.99, 15.64 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 132 + QE MET 113 OK 100 100 100 100 4.2-6.2 3.0/9334=100...(18) QB ALA 104 - QE MET 113 far 0 71 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 9336 from cnoeabs.peaks (1.56, 1.99, 15.64 ppm; 4.15 A): 3 out of 4 assignments used, quality = 0.86: HG2 ARG 109 + QE MET 113 OK 61 100 65 94 1.9-6.3 3.0/9338=67...(15) HG3 ARG 109 + QE MET 113 OK 52 90 65 89 2.2-5.7 3.0/9338=67...(11) HB3 LEU 79 + QE MET 113 OK 23 95 25 99 4.2-7.2 9599/9330=59...(23) HB2 LEU 126 - QE MET 113 far 0 99 0 - 9.3-14.6 Violated in 7 structures by 0.15 A. Peak 9337 from cnoeabs.peaks (3.82, 1.99, 15.64 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.96: HA THR 110 + QE MET 113 OK 96 97 100 99 2.5-3.3 9280=61, 3600/9333=56...(15) HA GLN 133 - QE MET 113 far 15 97 15 - 3.7-5.8 HD2 PRO 118 - QE MET 113 far 0 99 0 - 6.9-8.1 HB2 SER 127 - QE MET 113 far 0 83 0 - 7.5-11.2 HA LEU 66 - QE MET 113 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 9338 from cnoeabs.peaks (3.10, 1.99, 15.64 ppm; 6.25 A): 2 out of 5 assignments used, quality = 0.99: HD2 ARG 109 + QE MET 113 OK 98 98 100 100 2.0-5.0 10335/9332=93...(15) HA LEU 79 + QE MET 113 OK 27 83 35 94 5.2-8.3 3.8/8735=78...(6) HB3 PHE 106 - QE MET 113 far 0 85 0 - 7.8-9.9 HA2 GLY 78 - QE MET 113 far 0 73 0 - 8.2-11.1 HA ALA 105 - QE MET 113 far 0 100 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 9339 from cnoeabs.peaks (4.66, 1.41, 29.25 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 111 + HD2 LYS 114 OK 90 90 100 100 2.8-5.4 9340/1.8=71, 3753/3.6=57...(17) HG1 THR 110 - HD2 LYS 114 poor 18 90 20 - 4.7-8.2 Violated in 7 structures by 0.11 A. Peak 9340 from cnoeabs.peaks (4.65, 1.49, 29.25 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 111 + HD3 LYS 114 OK 100 100 100 100 4.0-5.1 9339/1.8=75...(17) HG1 THR 110 - HD3 LYS 114 poor 20 100 20 - 5.0-7.1 HA ARG 124 - HB2 GLU 122 far 0 30 0 - 6.8-8.5 Violated in 3 structures by 0.03 A. Peak 9341 from cnoeabs.peaks (7.15, 1.49, 29.25 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.95: QE TYR 115 + HD3 LYS 114 OK 95 100 95 100 4.4-5.1 10206/1.8=70...(25) QD TYR 117 - HD3 LYS 114 far 0 99 0 - 5.8-9.4 QD TYR 117 - HB2 GLU 122 far 0 58 0 - 7.7-9.9 QD PHE 106 - HD3 LYS 114 far 0 90 0 - 8.1-11.3 Violated in 20 structures by 0.45 A. Peak 9342 from cnoeabs.peaks (7.17, 1.41, 29.25 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 115 + HD2 LYS 114 OK 97 97 100 100 2.8-4.4 9341/1.8=54...(23) QD TYR 117 - HD2 LYS 114 far 0 73 0 - 5.8-9.9 Violated in 6 structures by 0.06 A. Peak 9343 from cnoeabs.peaks (4.66, 7.16, 118.50 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.91: HA GLN 111 + QE TYR 115 OK 91 91 100 100 2.5-5.6 10179=88, 10178/2.2=79...(15) HG1 THR 110 - QE TYR 115 far 0 91 0 - 7.7-10.2 Violated in 1 structures by 0.02 A. Peak 9344 from cnoeabs.peaks (4.52, 7.16, 118.50 ppm; 5.60 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 115 + QE TYR 115 OK 99 99 100 100 4.5-5.0 3835/2.2=100, 5.7=97...(13) HA HIS 14 - QE TYR 115 far 0 100 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 9345 from cnoeabs.peaks (4.05, 7.16, 118.50 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.77: HA VAL 53 + QE TYR 115 OK 70 70 100 100 3.2-4.9 3.2/9356=100...(16) HA VAL 63 + QE TYR 115 OK 22 60 55 68 6.8-8.6 10608/10431=33...(4) HD3 PRO 118 - QE TYR 115 far 0 97 0 - 8.7-9.9 HA LEU 26 - QE TYR 115 far 0 90 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 9346 from cnoeabs.peaks (3.34, 7.16, 118.50 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + QE TYR 115 OK 100 100 100 100 2.0-4.0 2.3/9352=66...(15) HD3 PRO 57 + QE TYR 115 OK 99 99 100 100 1.9-4.2 2.3/9352=66...(15) Violated in 0 structures by 0.00 A. Peak 9347 from cnoeabs.peaks (2.78, 7.16, 118.50 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.86: HE2 LYS 114 + QE TYR 115 OK 68 68 100 100 2.1-5.7 1.8/8139=88, 3.0/9342=85...(20) HG3 GLN 111 + QE TYR 115 OK 57 99 65 88 3.8-7.9 8372/9884=63...(6) HB3 TYR 119 - QE TYR 115 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 9349 from cnoeabs.peaks (2.41, 7.16, 118.50 ppm; 6.75 A): 2 out of 7 assignments used, quality = 0.99: QE MET 46 + QE TYR 115 OK 98 98 100 100 3.2-5.4 8170/2.2=98, 8171=98...(16) HG2 MET 46 + QE TYR 115 OK 64 80 80 100 6.3-9.5 3.3/8171=100, ~8170=88...(12) HG2 MET 59 - QE TYR 115 far 0 68 0 - 8.3-11.6 HG3 GLN 25 - QE TYR 115 far 0 98 0 - 8.9-12.4 HG2 GLN 25 - QE TYR 115 far 0 78 0 - 9.2-13.0 HG3 MET 59 - QE TYR 115 far 0 78 0 - 9.2-11.4 HG2 GLN 47 - QE TYR 115 far 0 90 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 9350 from cnoeabs.peaks (2.19, 7.16, 118.50 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.99: HB3 PRO 57 + QE TYR 115 OK 99 99 100 100 2.0-5.7 10589=97, 2.3/9352=82...(15) HB2 MET 46 - QE TYR 115 far 0 99 0 - 6.7-8.4 HB2 MET 113 - QE TYR 115 far 0 99 0 - 6.8-9.3 HB2 GLN 25 - QE TYR 115 far 0 78 0 - 9.4-12.1 Violated in 2 structures by 0.04 A. Peak 9351 from cnoeabs.peaks (1.94, 7.16, 118.50 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.96: HB ILE 56 + QE TYR 115 OK 96 96 100 100 4.3-7.0 2.1/10431=99...(6) HB3 PRO 52 - QE TYR 115 far 5 99 5 - 7.7-9.3 HB2 MET 59 - QE TYR 115 far 0 70 0 - 7.8-10.0 HG2 PRO 52 - QE TYR 115 far 0 99 0 - 8.6-10.6 Violated in 1 structures by 0.01 A. Peak 9352 from cnoeabs.peaks (1.77, 7.16, 118.50 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.98: HG2 PRO 57 + QE TYR 115 OK 98 98 100 100 2.0-4.8 10590=77, 2.3/10589=77...(12) HB3 ARG 55 - QE TYR 115 poor 20 100 20 - 4.3-8.0 HB3 MET 59 - QE TYR 115 far 0 100 0 - 7.5-10.9 HG LEU 39 - QE TYR 115 far 0 100 0 - 9.5-10.9 Violated in 1 structures by 0.00 A. Peak 9353 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 114 + QE TYR 115 OK 98 98 100 100 2.1-4.4 10258/2.2=77...(30) HB2 PRO 57 + QE TYR 115 OK 94 99 95 100 3.7-5.6 1.8/10589=78, 10421=70...(10) HB3 LEU 64 - QE TYR 115 far 10 68 15 - 5.1-7.8 HB3 LEU 26 - QE TYR 115 far 0 99 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 9354 from cnoeabs.peaks (1.42, 7.16, 118.50 ppm; 4.01 A): 2 out of 3 assignments used, quality = 0.99: HD2 LYS 114 + QE TYR 115 OK 98 98 100 100 2.8-4.4 9342=94, 1.8/9341=70...(24) HB3 LYS 114 + QE TYR 115 OK 75 75 100 100 2.0-4.0 3.6/9342=52, 3.6/9341=49...(27) HG LEU 116 - QE TYR 115 far 0 93 0 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 9355 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.99: HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 2.1-4.9 2.9/9342=65, 2.9/9341=61...(26) QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 2.1-3.4 2.1/8237=91, 9808=87...(17) QG2 THR 110 - QE TYR 115 far 5 98 5 - 4.6-6.5 HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 9356 from cnoeabs.peaks (0.90, 7.16, 118.50 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 53 + QE TYR 115 OK 100 100 100 100 1.8-3.3 8237=100, 2.1/9808=62...(18) QG2 VAL 63 - QE TYR 115 far 0 75 0 - 4.9-6.6 HB2 LEU 64 - QE TYR 115 far 0 91 0 - 6.5-9.1 QD1 LEU 97 - QE TYR 115 far 0 75 0 - 7.1-12.2 QG1 VAL 63 - QE TYR 115 far 0 100 0 - 7.2-8.7 QD2 LEU 29 - QE TYR 115 far 0 96 0 - 8.3-10.0 HB2 LEU 108 - QE TYR 115 far 0 70 0 - 8.3-10.6 QG2 ILE 91 - QE TYR 115 far 0 75 0 - 9.1-10.7 QD1 ILE 101 - QE TYR 115 far 0 86 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 9357 from cnoeabs.peaks (0.59, 7.16, 118.50 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 66 + QE TYR 115 OK 91 91 100 100 2.0-4.3 9903=87, 2.1/9907=62...(24) QD1 ILE 56 + QE TYR 115 OK 90 99 95 95 3.0-5.7 1481/10431=58...(12) QG2 ILE 58 - QE TYR 115 far 0 94 0 - 8.0-8.9 QD2 LEU 79 - QE TYR 115 far 0 62 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 9358 from cnoeabs.peaks (0.45, 7.16, 118.50 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HG2 LYS 114 + QE TYR 115 OK 100 100 100 100 1.9-4.9 10000=87, 2.9/9342=84...(28) Violated in 0 structures by 0.00 A. Peak 9359 from cnoeabs.peaks (1.43, 7.31, 132.50 ppm; 5.78 A): 3 out of 3 assignments used, quality = 1.00: HB3 LYS 114 + QD TYR 115 OK 99 99 100 100 1.8-3.7 1.8/10258=99, 10260=98...(31) HB3 LEU 66 + QD TYR 115 OK 85 85 100 100 3.9-5.7 ~9903=64, ~9898=63...(28) HD2 LYS 114 + QD TYR 115 OK 71 71 100 100 4.4-5.4 2.9/10203=90...(30) Violated in 0 structures by 0.00 A. Peak 9360 from cnoeabs.peaks (1.05, 7.31, 132.50 ppm; 5.15 A): 4 out of 5 assignments used, quality = 1.00: HG3 LYS 114 + QD TYR 115 OK 100 100 100 100 3.4-5.1 10203=100, 2.9/10260=84...(36) QG2 VAL 53 + QD TYR 115 OK 100 100 100 100 1.9-2.6 8236=99, 9808/2.2=97...(27) HB2 LEU 116 + QD TYR 115 OK 56 93 60 100 5.5-6.7 ~9377=50, ~10290=47...(23) QD2 LEU 26 + QD TYR 115 OK 23 71 45 74 4.3-6.8 8121/8132=27...(8) QG2 THR 110 - QD TYR 115 far 13 85 15 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 9361 from cnoeabs.peaks (0.90, 7.31, 132.50 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.99: QG1 VAL 53 + QD TYR 115 OK 99 99 100 100 1.9-3.9 9834=98, 8237/2.2=98...(25) QG2 VAL 63 - QD TYR 115 far 3 63 5 - 5.6-7.5 HB2 LEU 64 - QD TYR 115 far 0 83 0 - 7.6-9.3 QG1 VAL 63 - QD TYR 115 far 0 99 0 - 8.0-9.8 QD2 LEU 29 - QD TYR 115 far 0 90 0 - 8.2-9.7 QD1 LEU 97 - QD TYR 115 far 0 87 0 - 8.3-12.8 QG2 ILE 91 - QD TYR 115 far 0 63 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9362 from cnoeabs.peaks (0.64, 7.31, 132.50 ppm; 6.17 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 64 + QD TYR 115 OK 93 93 100 100 4.2-5.6 9883=90, 9884/2.2=88...(10) QD2 LEU 66 + QD TYR 115 OK 76 76 100 100 1.8-3.5 ~9903=83, ~9898=82...(35) QD2 LEU 39 + QD TYR 115 OK 62 78 100 79 4.7-6.1 8132=29, 8122/10742=26...(9) QD2 LEU 79 - QD TYR 115 far 7 68 10 - 7.0-8.5 QD1 ILE 83 - QD TYR 115 far 0 60 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 9363 from cnoeabs.peaks (1.02, 2.69, 41.04 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + HB3 TYR 115 OK 97 97 100 100 1.9-4.5 10290/1.8=95, 9377=94...(29) HB2 LEU 116 + HB3 TYR 115 OK 87 87 100 100 4.6-6.4 3.2/9377=99, 3.9/3853=95...(24) QD2 LEU 69 + HB3 TYR 115 OK 84 97 95 90 5.3-7.8 8478/9858=74...(8) QD1 LEU 116 + HB3 TYR 115 OK 57 57 100 100 3.5-5.5 2.1/9377=99, ~10290=95...(24) QG2 THR 110 - HB3 TYR 115 far 5 95 5 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 9364 from cnoeabs.peaks (0.90, 2.69, 41.04 ppm; 6.80 A): 2 out of 19 assignments used, quality = 0.99: QG1 VAL 53 + HB3 TYR 115 OK 99 99 100 100 3.0-6.0 9361/2.5=99, 8237/4.5=97...(18) QG1 VAL 63 + HB3 ASP 16 OK 23 92 45 56 3.7-12.4 8238/10822=46...(3) QG2 ILE 101 - HB3 ASP 13 far 12 82 15 - 5.5-22.6 QG1 VAL 63 - HB3 ASP 13 far 9 92 10 - 7.6-13.5 QD1 ILE 101 - HB3 ASP 13 far 9 86 10 - 7.0-23.8 QG2 VAL 63 - HB3 ASP 16 far 6 55 10 - 6.1-12.5 QD1 ILE 101 - HB3 ASP 16 far 4 87 5 - 7.2-18.0 QG2 ILE 101 - HB3 ASP 16 far 4 82 5 - 4.9-17.4 QD2 LEU 29 - HB3 ASP 16 far 4 82 5 - 7.0-16.9 QG2 VAL 63 - HB3 TYR 115 far 3 63 5 - 7.6-9.5 QD1 LEU 97 - HB3 ASP 16 far 0 78 0 - 7.7-17.3 HB2 LEU 64 - HB3 TYR 115 far 0 83 0 - 8.7-12.0 QG2 VAL 63 - HB3 ASP 13 far 0 55 0 - 9.0-14.5 QG2 ILE 91 - HB3 TYR 115 far 0 63 0 - 9.1-11.5 QG1 VAL 53 - HB3 ASP 16 far 0 93 0 - 9.1-15.2 QD1 LEU 97 - HB3 ASP 13 far 0 78 0 - 9.2-20.1 HB2 LEU 64 - HB3 ASP 16 far 0 74 0 - 9.4-18.2 QD2 LEU 29 - HB3 TYR 115 far 0 90 0 - 9.7-11.4 QD1 LEU 97 - HB3 TYR 115 far 0 87 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 9365 from cnoeabs.peaks (0.56, 2.69, 41.04 ppm; 6.80 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 66 + HB3 TYR 115 OK 97 97 100 100 2.3-4.6 9367/1.8=100, 9858=96...(25) QD1 ILE 58 + HB3 ASP 16 OK 28 92 75 41 3.8-9.4 4797/10822=30, 8350/9364=14 QG2 ILE 58 - HB3 ASP 13 poor 19 88 85 26 3.3-16.4 8273/8021=24 QG2 ILE 58 - HB3 ASP 16 lone 8 88 65 15 4.0-10.3 8272/9364=12 QD1 ILE 58 - HB3 ASP 13 lone 1 92 30 2 4.9-13.8 QD1 ILE 58 - HB3 TYR 115 far 0 99 0 - 9.7-12.0 QD1 LEU 132 - HB3 TYR 115 far 0 81 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 9366 from cnoeabs.peaks (1.01, 2.95, 41.04 ppm; 4.62 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + HB2 TYR 115 OK 100 100 100 100 2.5-4.6 10290=96, 9377/1.8=90...(26) QD1 LEU 116 + HB2 TYR 115 OK 54 83 65 100 3.5-5.9 2.1/10290=75, 10224=64...(24) HB2 LEU 116 + HB2 TYR 115 OK 25 63 40 100 4.6-6.6 3.2/10290=62...(21) QD2 LEU 69 - HB2 TYR 115 poor 15 100 20 73 5.0-7.8 8478/9860=49...(10) HB2 LEU 39 - HB2 TYR 115 far 0 60 0 - 7.3-9.9 QG2 THR 110 - HB2 TYR 115 far 0 76 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 9367 from cnoeabs.peaks (0.57, 2.95, 41.04 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 66 + HB2 TYR 115 OK 99 99 100 100 2.3-4.5 9860=98, 9897/1.8=91...(26) QD1 ILE 56 - HB2 TYR 115 far 6 63 10 - 5.7-8.0 QD1 LEU 132 - HB2 TYR 115 far 0 87 0 - 9.7-12.0 QD1 ILE 58 - HB2 TYR 115 far 0 97 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 9371 from cnoeabs.peaks (4.32, 0.99, 27.97 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 70 + QD1 LEU 116 OK 100 100 100 100 2.7-4.0 8479=96, 2.9/9399=78...(21) HA ILE 56 - QD1 LEU 116 far 0 97 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 9372 from cnoeabs.peaks (3.83, 0.99, 27.97 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 116 OK 100 100 100 100 1.9-3.3 1907/9393=69...(25) HA MET 68 - QD1 LEU 116 far 0 95 0 - 5.9-7.3 HD2 PRO 118 - QD1 LEU 116 far 0 100 0 - 6.2-6.8 HA THR 110 - QD1 LEU 116 far 0 90 0 - 7.3-8.8 HA LEU 72 - QD1 LEU 116 far 0 83 0 - 7.9-9.2 HB2 SER 127 - QD1 LEU 116 far 0 93 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 9373 from cnoeabs.peaks (3.14, 0.99, 27.97 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 3.6-4.8 1.8/9374=83, 9376/2.1=69...(17) HA LEU 39 - QD1 LEU 116 far 0 100 0 - 6.1-6.7 HA LEU 79 - QD1 LEU 116 far 0 85 0 - 6.6-7.9 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 8.4-11.1 HA VAL 80 - QD1 LEU 116 far 0 99 0 - 9.7-11.2 Violated in 5 structures by 0.04 A. Peak 9374 from cnoeabs.peaks (2.71, 0.99, 27.97 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.98: HB3 TYR 70 + QD1 LEU 116 OK 89 89 100 100 2.3-3.4 1.8/9373=83, 3.0/9371=70...(21) HB3 TYR 115 + QD1 LEU 116 OK 81 81 100 100 3.5-5.5 1.8/10224=74...(26) HB3 GLU 120 - QD1 LEU 116 far 0 93 0 - 6.8-8.5 HB2 PHE 38 - QD1 LEU 116 far 0 89 0 - 7.8-8.9 HB3 MET 46 - QD1 LEU 116 far 0 98 0 - 7.8-9.4 HB2 PHE 43 - QD1 LEU 116 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 9375 from cnoeabs.peaks (4.33, 1.01, 24.27 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.95: HA TYR 70 + QD2 LEU 116 OK 95 100 95 100 4.0-5.8 8479/2.1=89, 2.9/9403=71...(19) HA ASP 65 - QD2 LEU 116 far 0 63 0 - 6.5-7.8 HA ILE 56 - QD2 LEU 116 far 0 90 0 - 6.7-9.4 Violated in 8 structures by 0.15 A. Peak 9376 from cnoeabs.peaks (3.14, 1.01, 24.27 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.99: HB2 TYR 70 + QD2 LEU 116 OK 95 100 95 100 3.0-5.7 9373/2.1=64, ~9374=49...(19) HA LEU 39 + QD2 LEU 116 OK 87 100 100 87 3.9-4.9 10692=58, 8151/8143=24...(10) HA LEU 79 - QD2 LEU 116 far 0 85 0 - 8.2-9.4 Violated in 8 structures by 0.05 A. Peak 9377 from cnoeabs.peaks (2.69, 1.01, 24.27 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.99: HB3 TYR 115 + QD2 LEU 116 OK 99 100 100 100 1.9-4.5 1.8/10290=66...(29) HB3 MET 46 - QD2 LEU 116 far 0 71 0 - 5.3-7.4 HB2 PHE 43 - QD2 LEU 116 far 0 98 0 - 6.6-8.0 HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 9.2-11.8 HB2 ASP 32 - QD2 LEU 116 far 0 100 0 - 9.7-12.6 Violated in 4 structures by 0.04 A. Peak 9378 from cnoeabs.peaks (1.88, 1.01, 24.27 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.63: HB3 LEU 69 + QD2 LEU 116 OK 63 63 100 100 3.8-4.9 ~10228=60, ~10296=57...(39) HG LEU 69 - QD2 LEU 116 poor 18 89 20 - 5.4-6.6 HB3 GLN 111 - QD2 LEU 116 far 0 81 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 9391 from cnoeabs.peaks (0.53, 1.01, 24.27 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 42 + QD2 LEU 116 OK 88 89 100 100 1.9-3.3 8143=76, 2.1/9392=62...(32) QD1 ILE 58 - QD2 LEU 116 far 0 76 0 - 9.0-10.8 Violated in 5 structures by 0.02 A. Peak 9392 from cnoeabs.peaks (0.31, 1.01, 24.27 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 116 OK 100 100 100 100 1.7-1.8 10230=74, 2.1/9391=65...(23) QD1 ILE 91 - QD2 LEU 116 far 0 87 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 9393 from cnoeabs.peaks (0.59, 0.99, 27.97 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.87: QD1 LEU 66 + QD1 LEU 116 OK 87 87 100 100 1.8-2.7 3.1/10690=41...(35) QD2 LEU 79 - QD1 LEU 116 far 0 71 0 - 4.3-6.6 QD1 ILE 56 - QD1 LEU 116 far 0 100 0 - 5.7-8.1 QG1 VAL 71 - QD1 LEU 116 far 0 96 0 - 6.6-7.9 QD1 LEU 132 - QD1 LEU 116 far 0 99 0 - 6.9-8.7 QG2 ILE 58 - QD1 LEU 116 far 0 90 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 9394 from cnoeabs.peaks (0.29, 0.99, 27.97 ppm; 5.63 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 42 + QD1 LEU 116 OK 87 87 100 100 3.0-3.9 9394=99, ~9391=91...(28) Violated in 0 structures by 0.00 A. Peak 9395 from cnoeabs.peaks (3.92, 0.68, 44.17 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.96: HA TYR 112 + HB3 LEU 116 OK 96 96 100 100 3.3-5.1 10223/3.1=86...(17) HA MET 46 - HB3 LEU 116 far 0 76 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 9396 from cnoeabs.peaks (6.25, 0.99, 27.97 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 38 + QD1 LEU 116 OK 85 85 100 100 3.8-4.7 ~9400=80, ~9400=77...(19) HZ PHE 38 + QD1 LEU 116 OK 65 65 100 100 2.9-5.1 9400/2.1=98, 4740=35...(12) QE TYR 119 - QD1 LEU 116 far 5 99 5 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 9397 from cnoeabs.peaks (6.79, 0.99, 27.97 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.96: QE TYR 112 + QD1 LEU 116 OK 96 96 100 100 2.1-3.1 2.2/9398=88, 9401/2.1=54...(18) QD PHE 67 - QD1 LEU 116 far 0 68 0 - 5.7-6.7 HZ2 TRP 88 - QD1 LEU 116 far 0 60 0 - 6.8-8.4 H LYS 76 - QD1 LEU 116 far 0 100 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 9398 from cnoeabs.peaks (6.94, 0.99, 27.97 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.93: QD TYR 112 + QD1 LEU 116 OK 93 93 100 100 2.0-2.8 2.2/9397=62, 9402/2.1=57...(22) QD PHE 38 - QD1 LEU 116 far 0 83 0 - 5.5-6.4 QD PHE 23 - QD1 LEU 116 far 0 100 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 9399 from cnoeabs.peaks (7.50, 0.99, 27.97 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.99: H TYR 70 + QD1 LEU 116 OK 99 99 100 100 2.1-3.5 9403/2.1=61, 2.9/9371=60...(26) HE22 GLN 25 - QD1 LEU 116 far 0 100 0 - 9.0-13.8 HE ARG 49 - QD1 LEU 116 far 0 100 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 9400 from cnoeabs.peaks (6.23, 1.01, 24.27 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.82: HZ PHE 38 + QD2 LEU 116 OK 82 99 95 87 1.9-4.2 4740/2.1=38, 9789=27...(16) QE TYR 119 - QD2 LEU 116 far 0 95 0 - 4.2-6.5 Violated in 7 structures by 0.16 A. Peak 9401 from cnoeabs.peaks (6.78, 1.01, 24.27 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 112 + QD2 LEU 116 OK 100 100 100 100 3.9-5.1 2.2/9402=85, 9397/2.1=70...(13) Violated in 3 structures by 0.03 A. Peak 9402 from cnoeabs.peaks (6.94, 1.01, 24.27 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.99: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 4.4-5.0 9398/2.1=91, 2.2/9401=66...(22) QD PHE 38 + QD2 LEU 116 OK 78 83 100 94 3.9-5.4 3.8/9400=73...(10) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 7.0-11.7 Violated in 1 structures by 0.00 A. Peak 9403 from cnoeabs.peaks (7.50, 1.01, 24.27 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TYR 70 + QD2 LEU 116 OK 99 99 100 100 2.9-4.8 9399/2.1=85...(19) HE ARG 49 - QD2 LEU 116 far 0 100 0 - 7.2-11.7 HE22 GLN 25 - QD2 LEU 116 far 0 100 0 - 9.3-13.4 Violated in 2 structures by 0.01 A. Peak 9407 from cnoeabs.peaks (6.93, 3.22, 37.52 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.50: QD TYR 112 + HB3 TYR 117 OK 50 100 75 66 2.8-7.2 8717/8726=33...(4) Violated in 9 structures by 0.49 A. Peak 9408 from cnoeabs.peaks (6.90, 3.45, 37.52 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.36: QD TYR 112 + HB2 TYR 117 OK 36 60 80 76 2.9-7.0 8717/10298=38...(4) Violated in 5 structures by 0.30 A. Peak 9409 from cnoeabs.peaks (4.61, 6.56, 118.44 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 129 + QE TYR 117 OK 99 99 100 100 1.9-4.1 10276=96, 2.3/10613=74...(11) Violated in 0 structures by 0.00 A. Peak 9410 from cnoeabs.peaks (0.59, 6.56, 118.44 ppm; 5.28 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 132 + QE TYR 117 OK 98 98 100 100 3.8-4.8 2.1/9571=99, 10294=97...(9) QD2 LEU 79 + QE TYR 117 OK 72 72 100 99 3.4-4.8 ~11416=64, 9981=62...(8) QD1 LEU 66 - QE TYR 117 far 0 84 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 9411 from cnoeabs.peaks (0.40, 6.56, 118.44 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QE TYR 117 OK 100 100 100 100 1.8-2.8 9571=100, 9570/2.2=83...(11) QG2 VAL 82 - QE TYR 117 far 0 77 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 9412 from cnoeabs.peaks (4.00, 3.45, 37.52 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.99: HA MET 113 + HB2 TYR 117 OK 99 99 100 100 1.7-5.0 10257=92, 10185/2.7=79...(7) HA LYS 114 + HB2 TYR 117 OK 39 99 55 72 4.1-6.4 9413/1.8=30...(7) HB3 SER 127 - HB2 TYR 117 far 4 87 5 - 5.8-12.4 HA GLU 122 - HB2 TYR 117 far 0 99 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 9413 from cnoeabs.peaks (4.00, 3.22, 37.52 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: HA MET 113 + HB3 TYR 117 OK 99 99 100 100 1.8-5.0 10257/1.8=85...(8) HA LYS 114 + HB3 TYR 117 OK 58 99 85 69 4.6-6.3 11491/2.7=26...(7) HB3 SER 127 - HB3 TYR 117 far 0 87 0 - 7.0-13.2 HA GLU 122 - HB3 TYR 117 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 9415 from cnoeabs.peaks (2.71, 4.28, 66.72 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.80: HB3 CYS 121 + HA PRO 118 OK 71 99 75 95 2.4-6.4 1.8/10315=76, 10241=57 HB3 GLU 120 + HA PRO 118 OK 33 98 60 57 4.3-7.1 4.6/9451=47, 4050/10315=18 HB3 MET 46 - HA PRO 118 far 0 100 0 - 6.7-8.8 HB3 TYR 115 - HA PRO 118 far 0 68 0 - 9.6-11.1 Violated in 4 structures by 0.05 A. Peak 9416 from cnoeabs.peaks (2.88, 4.28, 66.72 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.98: HB2 CYS 121 + HA PRO 118 OK 98 98 100 100 3.2-5.6 10315=97, 1.8/10241=62...(4) HB2 TYR 119 + HA PRO 118 OK 31 85 45 81 5.5-6.4 7470/3.6=66, ~3989=20...(4) Violated in 2 structures by 0.00 A. Peak 9421 from cnoeabs.peaks (0.52, 3.08, 61.73 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HA TYR 119 OK 100 100 100 100 4.1-5.6 8150=100, 9420/2.8=78...(19) Violated in 4 structures by 0.07 A. Peak 9425 from cnoeabs.peaks (7.13, 4.28, 66.72 ppm; 5.98 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 45 + HA PRO 118 OK 97 97 100 100 4.0-5.4 9427/3.6=92, 9426/2.3=68...(14) QD TYR 117 + HA PRO 118 OK 79 95 100 84 3.7-4.6 9443/9451=53...(6) Violated in 0 structures by 0.00 A. Peak 9426 from cnoeabs.peaks (7.13, 1.92, 30.04 ppm; 4.56 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 45 + HB2 PRO 118 OK 95 97 100 98 1.9-4.4 9427/4.3=55...(16) QD TYR 117 + HB2 PRO 118 OK 41 95 60 72 3.8-6.7 ~11703=37, 9425/2.3=26...(7) QD PHE 106 - HB2 ARG 140 far 15 97 15 - 4.3-8.2 Violated in 0 structures by 0.00 A. Peak 9428 from cnoeabs.peaks (7.12, 3.08, 61.73 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 45 + HA TYR 119 OK 100 100 100 100 2.7-4.1 9427/2.8=75, 2.2/9429=70...(18) QD TYR 117 - HA TYR 119 far 0 78 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 9429 from cnoeabs.peaks (6.99, 3.08, 61.73 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.85: HZ PHE 45 + HA TYR 119 OK 85 90 95 100 2.5-6.0 2.2/9428=78...(15) QD PHE 38 - HA TYR 119 far 0 60 0 - 6.3-8.2 QE PHE 43 - HA TYR 119 far 0 100 0 - 9.9-11.6 Violated in 5 structures by 0.12 A. Peak 9430 from cnoeabs.peaks (3.46, 6.24, 117.38 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 45 + QE TYR 119 OK 96 100 100 96 2.7-4.6 11227/2.2=53, 11502=47...(7) HA LEU 42 + QE TYR 119 OK 90 92 100 98 2.0-4.4 8165/2.2=69, 8164=63...(8) HB2 TYR 117 - QE TYR 119 far 5 96 5 - 5.0-10.9 Violated in 0 structures by 0.00 A. Peak 9431 from cnoeabs.peaks (2.79, 6.24, 117.38 ppm; 5.73 A): 3 out of 4 assignments used, quality = 1.00: HB3 TYR 119 + QE TYR 119 OK 98 98 100 100 4.4-4.5 4.5=100 HB3 ASP 41 + QE TYR 119 OK 63 99 100 64 3.2-5.0 10747=47, 4.5/8166=18...(4) HB2 ASP 41 + QE TYR 119 OK 51 85 100 60 3.4-5.7 1.8/10747=44...(3) HE3 LYS 114 - QE TYR 119 far 0 60 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 9432 from cnoeabs.peaks (2.67, 6.24, 117.38 ppm; 5.62 A): 1 out of 3 assignments used, quality = 0.68: HE3 LYS 123 + QE TYR 119 OK 68 68 100 99 2.4-5.3 3.8/9464=70, 3.8/9434=68...(5) HB3 TYR 115 - QE TYR 119 far 4 83 5 - 5.2-9.6 HB2 PHE 43 - QE TYR 119 far 0 90 0 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 9433 from cnoeabs.peaks (0.52, 6.24, 117.38 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + QE TYR 119 OK 100 100 100 100 2.3-4.7 8160/2.2=98, 8148/4.5=69...(13) Violated in 0 structures by 0.00 A. Peak 9434 from cnoeabs.peaks (0.34, 6.24, 117.38 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.95: HG2 LYS 123 + QE TYR 119 OK 95 100 95 100 2.1-6.7 1.8/9464=84...(10) Violated in 1 structures by 0.07 A. Peak 9442 from cnoeabs.peaks (6.74, 4.16, 60.17 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: HZ PHE 43 - HA PHE 38 far 0 27 0 - 8.4-10.8 Violated in 20 structures by 4.34 A. Peak 9444 from cnoeabs.peaks (7.14, 2.08, 35.06 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 45 + HG2 GLU 122 OK 89 89 100 100 2.0-4.7 9445/1.8=95, 9446/3.0=81...(19) QD TYR 117 - HG2 GLU 122 far 0 99 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 9445 from cnoeabs.peaks (7.13, 2.00, 35.06 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 45 + HG3 GLU 122 OK 96 96 100 100 2.3-5.1 9444/1.8=80, 9446/3.0=73...(17) QD TYR 117 - HG3 GLU 122 far 0 96 0 - 7.6-10.3 Violated in 1 structures by 0.00 A. Peak 9446 from cnoeabs.peaks (7.12, 1.51, 29.51 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 45 + HB2 GLU 122 OK 100 100 100 100 3.5-5.4 10321/1.8=78, ~10322=52...(16) QD TYR 117 - HD3 LYS 114 far 0 41 0 - 5.8-9.4 QD TYR 117 - HB2 GLU 122 far 0 78 0 - 7.7-9.9 QD PHE 106 - HD3 LYS 114 far 0 52 0 - 8.1-11.3 Violated in 7 structures by 0.18 A. Peak 9453 from cnoeabs.peaks (1.13, 2.08, 35.06 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.95: HD2 LYS 123 + HG2 GLU 122 OK 95 95 100 100 2.0-5.4 1.8/9458=69, 3.0/9469=68...(34) Violated in 4 structures by 0.02 A. Peak 9454 from cnoeabs.peaks (0.37, 2.08, 35.06 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.92: HG3 LYS 123 + HG2 GLU 122 OK 76 76 100 100 2.1-5.3 2.9/9453=95, 2.9/9458=91...(31) HG2 LYS 123 + HG2 GLU 122 OK 65 65 100 100 3.9-6.7 2.9/9453=95, 2.9/9458=91...(28) QD2 LEU 132 - HG2 GLU 122 far 0 60 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 9455 from cnoeabs.peaks (1.11, 2.00, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG3 GLU 122 OK 100 100 100 100 2.6-6.2 9453/1.8=99, 2.9/9457=94...(31) Violated in 0 structures by 0.00 A. Peak 9456 from cnoeabs.peaks (1.20, 2.00, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HD3 LYS 123 + HG3 GLU 122 OK 92 92 100 100 3.9-6.5 9458/1.8=98, 2.9/9457=94...(33) Violated in 0 structures by 0.00 A. Peak 9457 from cnoeabs.peaks (0.38, 2.00, 35.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 123 + HG3 GLU 122 OK 99 99 100 100 3.5-5.6 9454/1.8=94...(31) QD2 LEU 132 - HG3 GLU 122 far 0 93 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 9458 from cnoeabs.peaks (1.24, 2.08, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: HD3 LYS 123 + HG2 GLU 122 OK 90 90 100 100 2.7-6.0 1.8/9453=100, ~9468=89...(34) Violated in 0 structures by 0.00 A. Peak 9459 from cnoeabs.peaks (3.10, 2.00, 35.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: HA TYR 119 + HG3 GLU 122 OK 92 92 100 100 3.1-5.4 4064/3.0=91...(16) HD3 ARG 49 + HG3 GLU 122 OK 43 85 75 67 4.4-9.1 9828/9445=51...(3) Violated in 0 structures by 0.00 A. Peak 9461 from cnoeabs.peaks (6.27, 2.35, 41.80 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.62: QE TYR 119 + HE2 LYS 123 OK 62 73 95 89 2.4-6.5 9462/1.8=70...(4) QE PHE 38 - HE2 LYS 123 far 0 100 0 - 5.7-10.6 Violated in 3 structures by 0.15 A. Peak 9462 from cnoeabs.peaks (6.25, 2.64, 41.80 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.75: QE TYR 119 + HE3 LYS 123 OK 75 99 90 85 2.4-5.3 9461/1.8=49...(5) QE PHE 38 - HE3 LYS 123 far 0 85 0 - 5.1-9.5 HZ PHE 38 - HE3 LYS 123 far 0 65 0 - 6.8-12.1 Violated in 8 structures by 0.22 A. Peak 9463 from cnoeabs.peaks (6.25, 0.34, 22.91 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.95: QE TYR 119 + HG2 LYS 123 OK 95 100 95 100 2.1-6.7 9434=100, 9464/1.8=85...(8) QE PHE 38 - HG2 LYS 123 poor 18 73 60 41 2.3-9.0 5676/11607=11...(8) HZ PHE 38 - HG2 LYS 123 far 12 78 15 - 4.3-11.4 Violated in 1 structures by 0.07 A. Peak 9464 from cnoeabs.peaks (6.25, 0.39, 22.91 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.93: QE TYR 119 + HG3 LYS 123 OK 93 100 95 98 2.1-6.4 9462/4189=71...(6) QE PHE 38 - HG3 LYS 123 poor 6 73 30 28 3.9-8.6 9463/1.8=11, ~9463=7...(5) HZ PHE 38 - HG3 LYS 123 far 4 78 5 - 5.4-11.0 Violated in 2 structures by 0.08 A. Peak 9465 from cnoeabs.peaks (0.71, 1.51, 31.59 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 9466 from cnoeabs.peaks (1.99, 0.34, 22.91 ppm; 6.59 A): 2 out of 4 assignments used, quality = 0.98: HG3 GLU 122 + HG2 LYS 123 OK 97 97 100 100 5.2-7.0 9457/1.8=95...(29) HB3 ARG 124 + HG2 LYS 123 OK 29 83 40 86 6.3-8.0 7552/4.8=74, ~10671=31 HB3 GLU 37 - HG2 LYS 123 far 0 90 0 - 8.1-11.2 HB2 GLU 37 - HG2 LYS 123 far 0 85 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 9468 from cnoeabs.peaks (1.98, 2.35, 41.80 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLU 122 + HE2 LYS 123 OK 71 71 100 100 2.7-4.4 1.8/9469=72, 3.0/4175=39...(21) HB3 ARG 124 - HE2 LYS 123 far 0 100 0 - 8.4-10.3 Violated in 7 structures by 0.03 A. Peak 9469 from cnoeabs.peaks (2.06, 2.35, 41.80 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLU 122 + HE2 LYS 123 OK 90 90 100 100 2.0-4.5 1.8/9468=83, 3.0/9468=50...(24) HG2 PRO 118 - HE2 LYS 123 far 0 71 0 - 6.6-10.5 HD2 ARG 49 - HE2 LYS 123 far 0 98 0 - 6.8-12.9 Violated in 1 structures by 0.00 A. Peak 9470 from cnoeabs.peaks (1.97, 1.12, 27.29 ppm; 4.78 A): 2 out of 6 assignments used, quality = 0.59: HB3 GLU 122 + HD2 LYS 123 OK 46 65 70 100 3.3-5.9 9468/3.0=57, 3.0/9453=53...(39) HB2 GLN 111 + HG LEU 64 OK 24 27 90 100 4.3-6.6 ~11014=60, ~8373=53...(17) QE MET 59 - HG LEU 64 poor 8 38 20 - 4.4-7.3 HB ILE 56 - HG LEU 64 far 0 48 0 - 6.0-8.3 HB VAL 63 - HG LEU 64 far 0 37 0 - 6.4-7.2 HB3 ARG 124 - HD2 LYS 123 far 0 99 0 - 6.9-9.1 Violated in 3 structures by 0.04 A. Peak 9477 from cnoeabs.peaks (0.79, 3.30, 41.21 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 126 + HD2 ARG 124 OK 100 100 100 100 1.8-5.0 2.1/10254=76, 10682=67...(27) QG2 THR 74 + HD2 ARG 124 OK 56 99 60 95 3.1-6.9 4304/10254=35...(12) QD1 LEU 79 - HD2 ARG 124 far 0 97 0 - 9.2-12.7 Violated in 5 structures by 0.05 A. Peak 9478 from cnoeabs.peaks (0.62, 3.30, 41.21 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 126 + HD2 ARG 124 OK 96 96 100 100 2.0-5.6 10254=91, 10255/1.8=86...(26) QD2 LEU 79 - HD2 ARG 124 far 0 99 0 - 8.5-11.9 Violated in 4 structures by 0.09 A. Peak 9479 from cnoeabs.peaks (0.80, 3.22, 41.21 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 126 + HD3 ARG 124 OK 97 97 100 100 1.9-4.3 2.1/10255=79...(25) QG2 THR 74 + HD3 ARG 124 OK 65 87 80 94 1.9-6.2 4304/10255=34...(12) QD1 LEU 79 - HD3 ARG 124 far 0 83 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 9480 from cnoeabs.peaks (0.62, 3.22, 41.21 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 126 + HD3 ARG 124 OK 96 96 100 100 2.0-5.1 10255=93, 10254/1.8=91...(24) QD2 LEU 79 - HD3 ARG 124 far 0 99 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 9481 from cnoeabs.peaks (0.80, 1.80, 31.29 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 126 + HB2 ARG 124 OK 94 99 95 100 1.9-5.5 9993/3.0=71, 2.1/9482=66...(32) QG2 THR 74 + HB2 ARG 124 OK 74 95 85 92 3.3-6.3 9484/1.8=32...(13) QD1 LEU 79 - HB2 ARG 124 far 0 92 0 - 8.0-11.7 QG1 VAL 80 - HB2 ARG 124 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 9482 from cnoeabs.peaks (0.64, 1.80, 31.29 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 126 + HB2 ARG 124 OK 99 99 100 100 2.1-4.6 9495/1.8=94...(30) QD2 LEU 79 - HB2 ARG 124 far 0 73 0 - 6.9-11.0 Violated in 1 structures by 0.00 A. Peak 9483 from cnoeabs.peaks (0.63, 1.97, 31.29 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 126 + HB3 ARG 124 OK 99 99 100 100 1.9-3.8 9495=98, 2.1/11081=79...(36) QD2 LEU 79 - HB3 ARG 124 far 0 97 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 9484 from cnoeabs.peaks (0.80, 1.97, 31.29 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 126 + HB3 ARG 124 OK 99 99 100 100 1.8-4.8 2.1/9495=90...(30) QG2 THR 74 + HB3 ARG 124 OK 87 95 95 96 3.0-5.6 4304/9495=41...(15) QD1 LEU 79 - HB3 ARG 124 far 0 92 0 - 8.2-10.5 QG2 THR 74 - HB2 LYS 34 far 0 50 0 - 9.0-11.4 QG1 VAL 80 - HB3 ARG 124 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 9486 from cnoeabs.peaks (4.16, 3.30, 41.21 ppm; 5.20 A): 3 out of 5 assignments used, quality = 0.79: HA GLU 120 + HD2 ARG 124 OK 53 99 70 77 4.2-6.9 4105/10678=40...(8) HA LEU 126 + HD2 ARG 124 OK 39 99 40 99 4.6-8.5 4.0/10254=72...(6) HA3 GLY 125 + HD2 ARG 124 OK 25 100 40 63 4.9-7.6 ~7564=35, ~4249=26...(4) HG1 THR 74 - HD2 ARG 124 poor 19 93 20 - 4.7-9.8 HA PHE 38 - HD2 ARG 124 far 0 95 0 - 9.2-14.2 Violated in 3 structures by 0.05 A. Peak 9492 from cnoeabs.peaks (3.71, 0.64, 24.26 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HB THR 74 + QD1 LEU 126 OK 100 100 100 100 1.8-3.0 8605=86, 3.0/9493=62...(22) HA ILE 91 - QD1 LEU 126 far 0 97 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9493 from cnoeabs.peaks (3.39, 0.64, 24.26 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.98: HA THR 74 + QD1 LEU 126 OK 98 98 100 100 1.9-3.2 8603=88, 3.0/9492=61...(27) HB3 TYR 112 - QD1 LEU 126 far 0 87 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 9494 from cnoeabs.peaks (2.30, 0.64, 24.26 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.86: HG3 GLU 120 + QD1 LEU 126 OK 67 83 100 81 1.9-4.9 10252/4271=24...(19) HG2 GLU 120 + QD1 LEU 126 OK 58 100 75 78 1.9-5.8 10340/7578=18, ~9989=17...(19) HG3 GLU 81 - QD1 LEU 126 far 0 99 0 - 5.1-8.4 HG3 GLU 75 - QD1 LEU 126 far 0 99 0 - 6.5-7.9 HG2 GLU 131 - QD1 LEU 126 far 0 81 0 - 8.8-11.2 HB3 MET 113 - QD1 LEU 126 far 0 73 0 - 9.7-12.4 Violated in 2 structures by 0.02 A. Peak 9495 from cnoeabs.peaks (1.97, 0.64, 24.26 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QD1 LEU 126 OK 100 100 100 100 1.9-3.8 9483=80, 11081/2.1=70...(37) HB3 GLU 75 - QD1 LEU 126 far 0 100 0 - 5.7-8.1 QE MET 113 - QD1 LEU 126 far 0 81 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 9496 from cnoeabs.peaks (8.24, 0.64, 24.26 ppm; 4.26 A): 3 out of 3 assignments used, quality = 0.99: H GLY 125 + QD1 LEU 126 OK 93 98 95 100 2.3-5.5 9489/2.1=67...(16) H THR 74 + QD1 LEU 126 OK 85 90 95 99 4.1-5.4 3.0/9493=73, 4.0/9492=56...(12) H ARG 124 + QD1 LEU 126 OK 32 71 45 100 4.6-6.4 3.0/10342=62...(18) Violated in 0 structures by 0.00 A. Peak 9497 from cnoeabs.peaks (8.33, 0.64, 24.26 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: H GLY 78 + QD1 LEU 126 OK 99 99 100 100 2.9-4.3 8701=78, 3.0/10253=75...(22) H ASN 128 - QD1 LEU 126 far 0 65 0 - 6.7-7.7 Violated in 1 structures by 0.01 A. Peak 9501 from cnoeabs.peaks (2.46, 3.84, 64.70 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.87: HB3 GLU 131 + HB2 SER 127 OK 75 100 75 100 3.2-6.9 9498/7596=69...(11) HG3 GLU 131 + HB2 SER 127 OK 49 90 55 100 3.7-9.0 10288=77, 10396/7596=59...(10) Violated in 6 structures by 0.19 A. Peak 9502 from cnoeabs.peaks (2.46, 3.99, 64.70 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.76: HB3 GLU 131 + HB3 SER 127 OK 69 100 70 99 4.1-6.7 9498/7597=68...(11) HG3 GLU 131 + HB3 SER 127 OK 22 90 25 98 2.5-9.3 10288/1.8=58...(9) Violated in 8 structures by 0.33 A. Peak 9503 from cnoeabs.peaks (2.60, 5.26, 50.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.92: HB3 PRO 129 + HA ASN 128 OK 92 92 100 100 4.8-4.9 3.0/4347=82, 3.0/4349=81...(36) HB2 GLU 120 - HA ASN 128 far 0 100 0 - 6.2-9.3 Violated in 20 structures by 0.27 A. Peak 9504 from cnoeabs.peaks (2.27, 5.26, 50.43 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.5-4.7 9528=100, 2.3/4347=85...(31) HG2 GLU 131 - HA ASN 128 far 0 97 0 - 6.0-8.0 HG3 GLU 81 - HA ASN 128 far 0 76 0 - 8.9-13.3 HB3 MET 113 - HA ASN 128 far 0 99 0 - 9.6-12.9 Violated in 20 structures by 0.28 A. Peak 9505 from cnoeabs.peaks (2.08, 5.26, 50.43 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 PRO 129 - HA ASN 128 far 0 100 0 - 5.6-5.7 HB2 GLU 131 - HA ASN 128 far 0 99 0 - 5.8-7.3 Violated in 20 structures by 0.64 A. Peak 9506 from cnoeabs.peaks (3.93, 2.79, 39.64 ppm; 3.35 A): 2 out of 2 assignments used, quality = 0.99: HD3 PRO 129 + HB2 ASN 128 OK 92 97 95 100 2.0-4.3 9525/1.8=59, 9526=51...(47) HD2 PRO 129 + HB2 ASN 128 OK 83 98 85 100 2.7-4.4 1.8/9526=50, 10274=49...(47) Violated in 0 structures by 0.00 A. Peak 9507 from cnoeabs.peaks (3.94, 2.99, 39.64 ppm; 3.19 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 129 + HB3 ASN 128 OK 99 99 100 100 1.9-3.4 9525=61, 9526/1.8=44...(43) HD2 PRO 129 + HB3 ASN 128 OK 89 93 95 100 1.9-4.1 1.8/9525=52, 10275=41...(44) Violated in 0 structures by 0.00 A. Peak 9515 from cnoeabs.peaks (2.07, 2.99, 39.64 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.33: HB2 GLU 131 + HB3 ASN 128 OK 33 93 35 100 4.8-6.9 7650/10357=55...(28) HB2 PRO 129 - HB3 ASN 128 far 15 100 15 - 5.4-5.9 Violated in 20 structures by 1.13 A. Peak 9516 from cnoeabs.peaks (2.28, 2.99, 39.64 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.96: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 4.0-4.4 2.3/9525=84...(37) HG2 GLU 131 + HB3 ASN 128 OK 35 100 35 100 4.3-7.5 2.9/9515=64, 9511/3.4=62...(25) HG2 GLU 120 - HB3 ASN 128 far 0 76 0 - 7.7-12.8 HG3 GLU 81 - HB3 ASN 128 far 0 97 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 9517 from cnoeabs.peaks (2.46, 2.99, 39.64 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 131 + HB3 ASN 128 OK 100 100 100 100 3.1-5.1 1.8/9515=81...(31) HG3 GLU 131 + HB3 ASN 128 OK 41 90 45 100 3.0-6.9 2.9/9515=68...(26) Violated in 0 structures by 0.00 A. Peak 9518 from cnoeabs.peaks (2.45, 2.79, 39.64 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLU 131 + HB2 ASN 128 OK 99 99 100 100 2.2-5.0 9498/7599=63, ~9515=60...(34) HG3 GLU 131 + HB2 ASN 128 OK 84 99 85 100 2.5-7.1 10396/7599=61...(31) HG2 GLN 133 - HB2 ASN 128 far 0 68 0 - 10.0-12.2 Violated in 1 structures by 0.01 A. Peak 9519 from cnoeabs.peaks (2.27, 2.79, 39.64 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.99: HG3 PRO 129 + HB2 ASN 128 OK 98 98 100 100 4.1-4.8 2.3/9526=78...(41) HG2 GLU 131 + HB2 ASN 128 OK 70 100 70 100 3.7-6.2 9511/7612=61...(25) HG2 GLU 120 - HB2 ASN 128 far 0 65 0 - 8.1-12.9 HG3 GLU 81 - HB2 ASN 128 far 0 92 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 9520 from cnoeabs.peaks (0.90, 3.84, 64.70 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 80 + HB2 SER 127 OK 99 99 100 100 1.9-3.5 8747=98, 9991/1.8=97...(19) QG2 ILE 91 - HB2 SER 127 far 0 71 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 9521 from cnoeabs.peaks (0.89, 3.99, 64.70 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 SER 127 OK 100 100 100 100 1.9-3.7 9951=98, 8747/1.8=95...(17) Violated in 0 structures by 0.00 A. Peak 9524 from cnoeabs.peaks (0.86, 2.79, 39.64 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.57: QG2 VAL 80 + HB2 ASN 128 OK 57 60 100 96 3.8-6.2 9552/10359=58...(10) QG2 ILE 83 - HB2 ASN 128 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 9525 from cnoeabs.peaks (2.97, 3.94, 50.80 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.96: HB3 ASN 128 + HD3 PRO 129 OK 96 96 100 100 1.9-3.4 1.8/9526=61, 3.0/4349=56...(44) Violated in 0 structures by 0.00 A. Peak 9526 from cnoeabs.peaks (2.80, 3.94, 50.80 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.0-4.3 1.8/9525=89, 3.0/4349=72...(49) HB2 ASN 130 - HD3 PRO 129 far 7 73 10 - 4.2-7.1 Violated in 1 structures by 0.00 A. Peak 9527 from cnoeabs.peaks (2.97, 2.26, 27.79 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.87: HB3 ASN 128 + HG3 PRO 129 OK 87 87 100 100 4.0-4.4 9525/2.3=91...(37) Violated in 0 structures by 0.00 A. Peak 9528 from cnoeabs.peaks (5.26, 2.26, 27.79 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG3 PRO 129 OK 100 100 100 100 4.5-4.7 9504=98, 4347/2.3=84...(31) Violated in 20 structures by 0.31 A. Peak 9529 from cnoeabs.peaks (5.26, 2.17, 27.79 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG2 PRO 129 OK 100 100 100 100 4.4-4.6 10362=99, 4347/2.3=91...(35) Violated in 5 structures by 0.00 A. Peak 9530 from cnoeabs.peaks (6.55, 2.59, 31.98 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + HB3 PRO 129 OK 99 99 100 100 2.3-4.7 10613/1.8=79...(8) Violated in 0 structures by 0.00 A. Peak 9531 from cnoeabs.peaks (6.55, 2.17, 27.79 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.70: QE TYR 117 + HG2 PRO 129 OK 70 95 75 99 4.5-6.8 9532/1.8=75, 9530/2.3=73...(9) Violated in 19 structures by 0.72 A. Peak 9532 from cnoeabs.peaks (6.56, 2.26, 27.79 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.55: QE TYR 117 + HG3 PRO 129 OK 55 100 55 100 4.9-7.0 9531/1.8=74, 9530/2.3=73...(8) Violated in 20 structures by 1.03 A. Peak 9533 from cnoeabs.peaks (6.99, 4.57, 55.90 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.95: HD22 ASN 130 + HA ASN 130 OK 95 95 100 100 3.5-4.3 4.4=95, 1.7/7632=88...(13) HD22 ASN 128 - HA ASN 130 far 0 95 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 9539 from cnoeabs.peaks (2.44, 2.82, 37.39 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.98: HB3 GLU 131 + HB2 ASN 130 OK 89 89 100 100 4.1-4.7 1.8/9541=76, 9569/1.8=72...(21) HG3 GLU 131 + HB2 ASN 130 OK 85 100 85 100 4.3-5.6 4461/4423=70...(19) HG2 GLN 133 - HB2 ASN 130 far 0 92 0 - 6.7-8.5 HG3 GLN 133 - HB2 ASN 130 far 0 90 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 9540 from cnoeabs.peaks (2.26, 2.82, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 129 + HB2 ASN 130 OK 100 100 100 100 4.1-5.4 7620/4417=97, 10382=62...(6) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 4.7-6.6 1.8/9539=100...(18) Violated in 0 structures by 0.00 A. Peak 9541 from cnoeabs.peaks (2.11, 2.82, 37.39 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.25: HB2 GLU 131 + HB2 ASN 130 OK 25 71 35 100 5.3-5.8 ~9569=67, 4.0/4423=66...(16) Violated in 20 structures by 0.90 A. Peak 9542 from cnoeabs.peaks (2.44, 2.94, 37.39 ppm; 4.78 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 131 + HB3 ASN 130 OK 100 100 100 100 5.0-5.6 4461/7646=78...(15) HB3 GLU 131 + HB3 ASN 130 OK 96 96 100 100 4.6-5.0 9569=83, 4.0/7646=70...(19) HG2 GLN 133 - HB3 ASN 130 far 0 83 0 - 7.0-8.5 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 9543 from cnoeabs.peaks (2.27, 2.94, 37.39 ppm; 5.87 A): 2 out of 2 assignments used, quality = 0.99: HG3 PRO 129 + HB3 ASN 130 OK 96 98 100 98 3.4-5.3 7620/7625=88...(6) HG2 GLU 131 + HB3 ASN 130 OK 80 100 80 100 5.4-6.9 7652/7646=96...(15) Violated in 0 structures by 0.00 A. Peak 9544 from cnoeabs.peaks (2.11, 2.94, 37.39 ppm; 5.59 A): 2 out of 2 assignments used, quality = 0.93: HB2 GLU 131 + HB3 ASN 130 OK 83 83 100 100 6.0-6.2 9541/1.8=95, 1.8/9569=89...(16) HB2 PRO 129 + HB3 ASN 130 OK 57 57 100 99 4.8-6.1 4.1/7625=91, 2.3/9543=39...(7) Violated in 0 structures by 0.00 A. Peak 9554 from cnoeabs.peaks (0.81, 4.14, 58.26 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.93: QG1 VAL 80 + HA GLU 131 OK 93 93 100 100 3.7-4.8 10404/3.0=75...(24) QD1 LEU 79 - HA GLU 131 far 0 60 0 - 7.0-10.3 Violated in 2 structures by 0.01 A. Peak 9555 from cnoeabs.peaks (0.90, 4.14, 58.26 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HA GLU 131 OK 100 100 100 100 4.4-4.8 8752/3.0=81, 2.1/9554=78...(22) QG2 ILE 136 - HA GLU 131 far 0 95 0 - 9.0-9.4 Violated in 3 structures by 0.01 A. Peak 9556 from cnoeabs.peaks (1.51, 2.45, 30.00 ppm; 5.55 A): 2 out of 2 assignments used, quality = 0.97: QB ALA 135 + HB3 GLU 131 OK 91 92 100 100 5.5-6.3 9627/9557=78...(12) QB ALA 134 + HB3 GLU 131 OK 60 60 100 100 4.6-5.1 9550/4447=75...(10) Violated in 0 structures by 0.00 A. Peak 9557 from cnoeabs.peaks (0.80, 2.45, 30.00 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 3.2-4.4 8759/1.8=93, ~8752=63...(29) QD1 LEU 79 - HB3 GLU 131 far 0 83 0 - 6.6-10.4 QD2 LEU 126 - HB3 GLU 131 far 0 97 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 9558 from cnoeabs.peaks (0.91, 2.45, 30.00 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 80 + HB3 GLU 131 OK 95 95 100 100 3.2-4.5 10291/1.8=98...(32) Violated in 0 structures by 0.00 A. Peak 9559 from cnoeabs.peaks (0.79, 2.27, 36.81 ppm; 3.92 A): 3 out of 10 assignments used, quality = 0.99: QG1 VAL 80 + HG2 GLU 131 OK 97 97 100 100 1.8-4.7 2.1/8751=63, 8759/2.9=61...(24) QD2 LEU 72 + HG3 GLU 75 OK 41 41 100 99 3.3-4.5 ~8633=47, ~8633=43...(19) QD1 LEU 72 + HG3 GLU 75 OK 31 34 95 96 2.1-5.3 8633/1.8=45, 9968/3.9=36...(18) QG2 THR 74 - HG3 GLU 75 far 0 68 0 - 5.7-6.5 QD2 LEU 126 - HG3 GLU 75 far 0 68 0 - 6.9-9.5 QD2 LEU 95 - HG3 GLU 75 far 0 65 0 - 7.1-9.6 QD1 LEU 95 - HG3 GLU 75 far 0 32 0 - 7.1-9.8 QD2 LEU 126 - HG2 GLU 131 far 0 100 0 - 7.4-12.0 QD1 LEU 79 - HG2 GLU 131 far 0 100 0 - 7.7-11.3 QD1 LEU 79 - HG3 GLU 75 far 0 67 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 9561 from cnoeabs.peaks (1.49, 2.44, 36.81 ppm; 6.41 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 134 + HG3 GLU 131 OK 97 97 100 100 3.4-5.3 4439/4462=97...(9) HG LEU 126 - HG3 GLU 131 far 0 68 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 9562 from cnoeabs.peaks (0.80, 2.44, 36.81 ppm; 5.53 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 3.0-5.0 8759/2.9=96, 2.1/9563=87...(28) QD2 LEU 126 - HG3 GLU 131 far 0 99 0 - 6.9-12.7 QD1 LEU 79 - HG3 GLU 131 far 0 92 0 - 8.1-11.3 QG2 THR 74 - HG3 GLU 131 far 0 95 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 9565 from cnoeabs.peaks (2.80, 2.44, 36.81 ppm; 5.56 A): 2 out of 3 assignments used, quality = 0.98: HB2 ASN 128 + HG3 GLU 131 OK 90 100 90 100 2.5-7.1 7599/10396=78...(32) HB2 ASN 130 + HG3 GLU 131 OK 78 78 100 100 4.3-5.6 1.8/9566=88, 4.7/4461=79...(20) HB3 ASN 84 - HG3 GLU 131 far 0 83 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 9566 from cnoeabs.peaks (2.96, 2.44, 36.81 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.85: HB3 ASN 130 + HG3 GLU 131 OK 85 85 100 100 5.0-5.6 9569/2.9=85...(15) HE2 LYS 85 - HG3 GLU 131 far 0 99 0 - 9.8-16.1 Violated in 19 structures by 0.18 A. Peak 9567 from cnoeabs.peaks (2.75, 2.27, 36.81 ppm; 5.84 A): 2 out of 8 assignments used, quality = 0.88: HE2 LYS 76 + HG3 GLU 75 OK 67 68 100 99 2.1-5.5 3.9/11553=44, ~8635=36...(19) HE3 LYS 76 + HG3 GLU 75 OK 64 65 100 99 3.7-5.9 3.9/11553=44, ~8635=36...(19) HB3 ASN 84 - HG2 GLU 131 far 0 65 0 - 7.2-10.5 HB3 ASP 137 - HG3 GLU 142 far 0 84 0 - 8.5-12.4 HB3 ASP 137 - HG2 GLU 131 far 0 99 0 - 8.9-12.0 HB3 TYR 70 - HG3 GLU 75 far 0 41 0 - 9.1-10.2 HG3 MET 113 - HG2 GLU 131 far 0 100 0 - 9.2-15.8 HB3 GLU 120 - HG2 GLU 131 far 0 63 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 9568 from cnoeabs.peaks (2.97, 2.27, 36.81 ppm; 5.61 A): 3 out of 9 assignments used, quality = 0.91: HA VAL 71 + HG3 GLU 75 OK 66 66 100 100 4.9-6.1 2081/8512=92...(14) HB3 ASN 128 + HG2 GLU 131 OK 58 83 70 100 4.3-7.5 3.4/9511=81, 3.9/9499=76...(25) HB3 ASN 130 + HG2 GLU 131 OK 39 60 65 100 5.4-6.9 9566/1.8=84, 9569/2.9=84...(15) HE2 LYS 85 - HG3 GLU 75 far 0 56 0 - 7.4-12.6 HA VAL 82 - HG3 GLU 75 far 0 55 0 - 7.6-8.5 HE3 LYS 85 - HG3 GLU 75 far 0 48 0 - 8.2-13.2 HE2 LYS 85 - HG2 GLU 131 far 0 90 0 - 8.4-15.6 HE3 LYS 85 - HG2 GLU 131 far 0 81 0 - 9.6-16.3 HB2 PHE 106 - HG3 GLU 142 far 0 78 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 9569 from cnoeabs.peaks (2.95, 2.45, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASN 130 + HB3 GLU 131 OK 93 93 100 100 4.6-5.0 ~9541=95, 9566/2.9=94...(19) Violated in 0 structures by 0.00 A. Peak 9570 from cnoeabs.peaks (7.16, 0.40, 25.33 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 117 + QD2 LEU 132 OK 90 90 100 100 2.0-3.4 2.2/9571=79...(15) QD PHE 106 - QD2 LEU 132 far 0 73 0 - 8.9-11.0 QE TYR 115 - QD2 LEU 132 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 9571 from cnoeabs.peaks (6.56, 0.40, 25.33 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + QD2 LEU 132 OK 100 100 100 100 1.8-2.8 2.2/9570=66, 9411=65...(11) Violated in 0 structures by 0.00 A. Peak 9572 from cnoeabs.peaks (3.83, 0.40, 25.33 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 133 + QD2 LEU 132 OK 100 100 100 100 4.2-4.6 9666/9686=92, 9619=88...(17) HB2 SER 127 + QD2 LEU 132 OK 26 97 30 90 5.2-7.3 8747/9596=79...(5) HA THR 110 - QD2 LEU 132 far 4 83 5 - 5.1-6.8 HD2 PRO 118 - QD2 LEU 132 far 0 100 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 9575 from cnoeabs.peaks (2.73, 0.40, 25.33 ppm; 4.73 A): 1 out of 8 assignments used, quality = 0.95: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.9-5.0 3.3/9330=93, 9328=91...(26) HB3 GLU 120 - QD2 LEU 132 lone 1 97 40 2 4.0-9.0 HB3 CYS 121 - QD2 LEU 132 far 0 68 0 - 5.7-8.8 HE2 LYS 114 - QD2 LEU 132 far 0 76 0 - 5.9-10.2 HB3 ASP 137 - QD2 LEU 132 far 0 97 0 - 8.6-9.6 HB2 ASN 84 - QD2 LEU 132 far 0 83 0 - 9.1-10.8 HB3 TYR 70 - QD2 LEU 132 far 0 99 0 - 9.3-11.4 HB3 MET 46 - QD2 LEU 132 far 0 92 0 - 9.5-10.9 Violated in 1 structures by 0.01 A. Peak 9576 from cnoeabs.peaks (2.25, 0.40, 25.33 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 132 OK 100 100 100 100 2.3-4.3 3.3/9330=66, 9325=64...(26) HB3 MET 113 + QD2 LEU 132 OK 76 85 90 99 2.6-4.6 1.8/10301=56...(18) HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 5.8-6.5 HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 9577 from cnoeabs.peaks (1.99, 0.40, 25.33 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: QE MET 113 + QD2 LEU 132 OK 100 100 100 100 1.9-3.6 9330=100, 9329/2.1=69...(21) HB3 ARG 124 - QD2 LEU 132 far 0 85 0 - 8.7-10.9 HG3 GLU 122 - QD2 LEU 132 far 0 97 0 - 8.8-12.0 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 9.7-10.9 Violated in 4 structures by 0.06 A. Peak 9578 from cnoeabs.peaks (2.26, 0.59, 23.59 ppm; 4.67 A): 3 out of 5 assignments used, quality = 1.00: HG2 MET 113 + QD1 LEU 132 OK 99 99 100 100 3.1-5.2 3.3/9329=89, 9325/2.1=85...(29) HB3 MET 113 + QD1 LEU 132 OK 93 93 100 100 3.1-5.5 4.2/9329=76, 9324/2.1=66...(23) HG2 GLU 131 + QD1 LEU 132 OK 20 89 25 92 4.9-8.1 8751/8755=74...(7) HG3 GLU 81 - QD1 LEU 132 far 0 57 0 - 7.2-9.4 HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 9581 from cnoeabs.peaks (3.12, 0.59, 23.59 ppm; 4.33 A): 3 out of 5 assignments used, quality = 0.99: HA VAL 80 + QD1 LEU 132 OK 85 85 100 100 2.7-3.5 3.2/9600=84, 9983=77...(32) HD2 ARG 109 + QD1 LEU 132 OK 78 100 80 98 2.3-5.8 9338/9329=70...(14) HA LEU 79 + QD1 LEU 132 OK 58 99 60 97 4.6-5.9 4.8/9983=42, ~9599=41...(13) HB3 PHE 106 - QD1 LEU 132 far 0 99 0 - 8.4-11.2 HA ALA 105 - QD1 LEU 132 far 0 99 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 9583 from cnoeabs.peaks (3.84, 0.59, 23.59 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 133 + QD1 LEU 132 OK 97 97 100 100 2.4-4.0 9620=94, 9666/9685=93...(22) HB2 SER 127 + QD1 LEU 132 OK 43 100 45 96 5.2-7.4 8747/8755=89...(7) HA THR 110 - QD1 LEU 132 poor 11 57 20 - 5.2-6.5 HD2 PRO 118 - QD1 LEU 132 far 0 93 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 9584 from cnoeabs.peaks (4.61, 1.92, 40.13 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 129 + HB3 LEU 132 OK 100 100 100 100 2.5-3.0 10267=93, 10269/1.8=82...(10) Violated in 0 structures by 0.00 A. Peak 9585 from cnoeabs.peaks (4.61, 1.26, 40.13 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 129 + HB2 LEU 132 OK 100 100 100 100 3.4-4.0 10269=99, 10267/1.8=94...(11) Violated in 0 structures by 0.00 A. Peak 9591 from cnoeabs.peaks (4.60, 0.40, 25.33 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 129 + QD2 LEU 132 OK 99 99 100 100 2.5-3.3 10270=93, 10403/7669=53...(12) Violated in 0 structures by 0.00 A. Peak 9592 from cnoeabs.peaks (4.62, 0.59, 23.59 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.92: HA PRO 129 + QD1 LEU 132 OK 92 92 100 100 4.8-5.4 10270/2.1=80...(12) HG1 THR 110 - QD1 LEU 132 far 0 85 0 - 6.3-8.9 HA GLN 111 - QD1 LEU 132 far 0 85 0 - 8.9-9.7 HA ASN 139 - QD1 LEU 132 far 0 68 0 - 9.0-9.9 Violated in 20 structures by 0.26 A. Peak 9593 from cnoeabs.peaks (0.89, 1.26, 40.13 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB2 LEU 132 OK 100 100 100 100 1.8-1.9 8754=99, 9987/1.8=91...(30) QG2 ILE 136 - HB2 LEU 132 far 0 98 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 9594 from cnoeabs.peaks (0.89, 1.92, 40.13 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB3 LEU 132 OK 100 100 100 100 2.8-3.1 9947=100, 8754/1.8=96...(31) QG2 ILE 136 - HB3 LEU 132 far 0 98 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 9595 from cnoeabs.peaks (0.77, 0.40, 25.33 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.99: QD1 ILE 136 + QD2 LEU 132 OK 97 97 100 100 2.8-3.5 9686=96, 9685/2.1=79...(34) QD1 LEU 79 + QD2 LEU 132 OK 55 92 60 100 2.0-4.6 2.1/8738=68...(23) QD2 LEU 126 - QD2 LEU 132 far 0 73 0 - 5.3-9.9 QG2 VAL 73 - QD2 LEU 132 far 0 97 0 - 6.7-7.8 QG2 THR 74 - QD2 LEU 132 far 0 89 0 - 7.1-8.3 QD1 LEU 108 - QD2 LEU 132 far 0 83 0 - 9.5-10.5 Violated in 1 structures by 0.00 A. Peak 9596 from cnoeabs.peaks (0.90, 0.40, 25.33 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.98: QG2 VAL 80 + QD2 LEU 132 OK 98 98 100 100 3.2-3.6 8756=97, 9600/2.1=83...(32) QG2 ILE 136 - QD2 LEU 132 far 0 83 0 - 5.5-6.2 QG2 ILE 91 - QD2 LEU 132 far 0 73 0 - 8.9-10.0 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 9.4-10.6 Violated in 1 structures by 0.00 A. Peak 9597 from cnoeabs.peaks (0.10, 0.59, 23.59 ppm; 5.82 A): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 73 + QD1 LEU 132 OK 95 97 100 98 5.0-6.1 9598/2.1=84...(5) Violated in 6 structures by 0.04 A. Peak 9599 from cnoeabs.peaks (1.51, 0.40, 25.33 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 135 + QD2 LEU 132 OK 97 97 100 100 4.8-5.5 9628/2.1=94...(18) HD3 LYS 114 - QD2 LEU 132 far 0 83 0 - 7.7-9.6 HB2 GLU 122 - QD2 LEU 132 far 0 100 0 - 9.5-11.6 Violated in 19 structures by 0.27 A. Peak 9600 from cnoeabs.peaks (0.90, 0.59, 23.59 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.98: QG2 VAL 80 + QD1 LEU 132 OK 98 98 100 100 2.3-2.9 8755=96, 9596/2.1=45...(27) QG2 ILE 136 - QD1 LEU 132 far 0 83 0 - 4.1-4.7 QG2 ILE 91 - QD1 LEU 132 far 0 73 0 - 8.0-9.1 HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 8.0-9.6 Violated in 1 structures by 0.01 A. Peak 9601 from cnoeabs.peaks (8.44, 3.83, 58.15 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: H ASP 137 + HA GLN 133 OK 99 99 100 100 4.2-4.5 7755=99, 7761/4528=74...(17) Violated in 7 structures by 0.02 A. Peak 9602 from cnoeabs.peaks (4.19, 2.42, 33.16 ppm; 4.02 A): 3 out of 6 assignments used, quality = 0.94: HA ALA 134 + HG3 GLN 133 OK 88 89 100 100 3.4-4.7 2.1/10428=40...(23) HA ALA 134 + HG2 GLN 133 OK 31 89 35 100 4.7-5.6 ~9638=37, ~9638=36...(23) HA PHE 45 + HG3 GLN 47 OK 22 67 45 72 4.2-6.5 6431/4.9=24, 4.9/8178=22...(12) HA PHE 45 - HG2 GLN 47 poor 12 67 30 59 4.2-7.4 6431/4.9=24, 4.9/8178=16...(9) HA PHE 43 - HG3 GLN 47 far 10 98 10 - 4.7-7.7 HA PHE 43 - HG2 GLN 47 far 10 98 10 - 4.7-7.9 Violated in 6 structures by 0.01 A. Peak 9613 from cnoeabs.peaks (1.66, 3.83, 58.15 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 4.1-5.0 2.1/9666=94, 2.3/9617=81...(12) HG2 ARG 140 - HA GLN 133 far 0 99 0 - 6.9-8.2 Violated in 17 structures by 0.21 A. Peak 9614 from cnoeabs.peaks (1.49, 3.83, 58.15 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 134 - HA GLN 133 far 0 97 0 - 5.0-5.0 Violated in 20 structures by 0.92 A. Peak 9615 from cnoeabs.peaks (1.19, 3.83, 58.15 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9616 from cnoeabs.peaks (0.98, 3.83, 58.15 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.93: HG12 ILE 136 + HA GLN 133 OK 93 97 95 100 3.7-5.3 2.1/9666=94, 2.3/9617=80...(12) Violated in 14 structures by 0.40 A. Peak 9617 from cnoeabs.peaks (0.90, 3.83, 58.15 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.92: QG2 ILE 136 + HA GLN 133 OK 92 92 100 100 4.3-4.5 2.1/4528=74...(15) QG2 VAL 80 - HA GLN 133 far 0 100 0 - 5.6-5.8 Violated in 20 structures by 0.70 A. Peak 9618 from cnoeabs.peaks (0.76, 3.83, 58.15 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 136 + HA GLN 133 OK 100 100 100 100 1.8-2.5 9666=100, 2.5/4528=60...(23) QD1 LEU 79 - HA GLN 133 far 0 68 0 - 5.3-8.2 Violated in 0 structures by 0.00 A. Peak 9619 from cnoeabs.peaks (0.39, 3.83, 58.15 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 132 + HA GLN 133 OK 99 99 100 100 4.2-4.6 9572=96, 9686/9666=94...(17) Violated in 0 structures by 0.00 A. Peak 9620 from cnoeabs.peaks (0.59, 3.83, 58.15 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + HA GLN 133 OK 99 99 100 100 2.4-4.0 9685/9666=91...(22) QD2 LEU 79 - HA GLN 133 far 0 71 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 9626 from cnoeabs.peaks (1.28, 1.52, 18.21 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.96: HB2 LEU 132 + QB ALA 135 OK 89 89 100 100 4.3-4.8 2.9/4586=77, 3.2/9628=76...(14) HG12 ILE 83 + QB ALA 135 OK 65 65 100 100 3.6-4.2 2.1/10317=92...(19) HG LEU 87 - QB ALA 135 far 0 76 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 9627 from cnoeabs.peaks (0.80, 1.52, 18.21 ppm; 2.79 A): 1 out of 4 assignments used, quality = 0.94: QG1 VAL 80 + QB ALA 135 OK 94 100 100 94 1.8-2.7 8765/8848=32...(22) QD1 LEU 79 - QB ALA 135 far 5 93 5 - 3.5-5.4 QD2 LEU 126 - QB ALA 135 far 0 100 0 - 7.7-10.4 QG2 THR 74 - QB ALA 135 far 0 96 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 9628 from cnoeabs.peaks (0.59, 1.52, 18.21 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + QB ALA 135 OK 100 100 100 100 2.5-3.3 10421=66, 10004/10317=53...(21) QD2 LEU 79 - QB ALA 135 far 0 65 0 - 4.7-5.8 Violated in 3 structures by 0.01 A. Peak 9637 from cnoeabs.peaks (1.90, 1.48, 17.84 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 132 - QB ALA 134 far 0 85 0 - 5.8-6.0 HB ILE 136 - QB ALA 134 far 0 99 0 - 6.0-6.1 HB3 ARG 141 - QB ALA 134 far 0 89 0 - 7.7-9.6 HB2 ARG 140 - QB ALA 134 far 0 78 0 - 7.9-9.6 HG13 ILE 83 - QB ALA 134 far 0 98 0 - 8.8-9.7 HB3 ARG 140 - QB ALA 134 far 0 95 0 - 9.3-10.2 Violated in 20 structures by 0.57 A. Peak 9638 from cnoeabs.peaks (2.13, 1.48, 17.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.95: HB3 GLN 133 + QB ALA 134 OK 95 96 100 100 3.9-4.1 4.5/7723=47...(24) HB2 GLN 133 - QB ALA 134 far 0 97 0 - 5.1-5.4 HG2 GLU 81 - QB ALA 134 far 0 99 0 - 9.3-11.6 Violated in 20 structures by 0.29 A. Peak 9639 from cnoeabs.peaks (2.28, 1.48, 17.84 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 131 + QB ALA 134 OK 100 100 100 100 3.3-5.3 1.8/9640=98...(8) HG3 PRO 129 - QB ALA 134 far 0 96 0 - 7.9-9.1 HG3 GLU 81 - QB ALA 134 far 0 96 0 - 9.1-10.6 HG3 GLU 142 - QB ALA 134 far 0 100 0 - 9.5-12.9 HG2 MET 113 - QB ALA 134 far 0 73 0 - 9.9-11.4 HB3 MET 113 - QB ALA 134 far 0 100 0 - 9.9-11.8 Violated in 10 structures by 0.19 A. Peak 9640 from cnoeabs.peaks (2.43, 1.48, 17.84 ppm; 3.81 A): 3 out of 4 assignments used, quality = 0.78: HG3 GLU 131 + QB ALA 134 OK 59 99 60 99 3.4-5.3 1.8/9639=69...(9) HG3 GLN 133 + QB ALA 134 OK 27 92 30 100 4.4-5.4 2.9/9638=60, 9602/2.1=41...(23) HB3 GLU 131 + QB ALA 134 OK 26 87 30 99 4.6-5.1 3.0/4574=74...(11) HG2 GLN 133 - QB ALA 134 far 0 93 0 - 5.0-5.8 Violated in 8 structures by 0.08 A. Peak 9641 from cnoeabs.peaks (2.75, 1.48, 17.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 137 + QB ALA 134 OK 99 99 100 100 4.0-4.6 4573/2.1=82...(13) HB3 ASN 84 - QB ALA 134 far 0 60 0 - 6.5-8.0 HG3 MET 113 - QB ALA 134 far 0 100 0 - 9.0-11.6 Violated in 20 structures by 0.23 A. Peak 9643 from cnoeabs.peaks (1.76, 1.52, 18.21 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.95: HB ILE 83 + QB ALA 135 OK 95 95 100 100 1.9-2.5 2.1/10017=87...(21) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 5.9-6.9 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 9644 from cnoeabs.peaks (1.92, 1.52, 18.21 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: HG13 ILE 83 + QB ALA 135 OK 100 100 100 100 4.0-4.8 2.1/10317=88...(23) HB ILE 136 + QB ALA 135 OK 85 100 85 100 4.5-4.9 2.5/9689=76...(18) HB3 LEU 132 - QB ALA 135 far 0 99 0 - 4.9-5.4 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 7.4-8.0 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 7.7-8.8 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.3-9.4 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 8.8-9.3 Violated in 11 structures by 0.05 A. Peak 9645 from cnoeabs.peaks (2.76, 1.52, 18.21 ppm; 5.54 A): 3 out of 3 assignments used, quality = 0.99: HB3 ASN 84 + QB ALA 135 OK 92 92 100 100 3.4-4.8 3.5/8848=93...(13) HB3 ASP 137 + QB ALA 135 OK 79 83 95 100 5.7-6.6 3.8/10450=79...(11) HG3 MET 113 + QB ALA 135 OK 25 89 30 93 6.3-9.3 10028/10317=53...(6) Violated in 0 structures by 0.00 A. Peak 9646 from cnoeabs.peaks (3.14, 1.52, 18.21 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 80 + QB ALA 135 OK 100 100 100 100 2.4-3.1 3.2/9627=77...(23) HD2 ARG 109 - QB ALA 135 far 0 65 0 - 4.8-7.2 HA LEU 79 - QB ALA 135 far 0 90 0 - 6.0-6.7 HB3 PHE 106 - QB ALA 135 far 0 89 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 9648 from cnoeabs.peaks (2.42, 4.21, 54.36 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + HA ALA 134 OK 100 100 100 100 3.4-4.7 9602=54, 10428/2.1=49...(23) HG2 GLN 133 + HA ALA 134 OK 90 100 90 100 4.7-5.6 1.8/9602=48, ~9638=48...(23) HG3 GLU 131 - HA ALA 134 far 0 78 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 9649 from cnoeabs.peaks (2.13, 4.21, 54.36 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.99: HB2 GLN 133 + HA ALA 134 OK 90 90 100 100 5.5-5.6 ~9638=73, ~9638=69...(25) HB3 GLN 133 + HA ALA 134 OK 89 89 100 100 4.0-4.4 9638/2.1=95...(23) Violated in 0 structures by 0.00 A. Peak 9653 from cnoeabs.peaks (3.83, 1.52, 18.21 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 133 + QB ALA 135 OK 100 100 100 100 4.7-4.9 9666/9689=93...(16) HB2 SER 127 + QB ALA 135 OK 29 97 30 98 5.8-7.0 10265/9627=83...(6) HA THR 110 - QB ALA 135 far 0 83 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 9654 from cnoeabs.peaks (3.69, 1.52, 18.21 ppm; 4.35 A): 2 out of 2 assignments used, quality = 0.97: HA ILE 136 + QB ALA 135 OK 90 90 100 100 3.7-3.9 2.9/7745=87, 9693=85...(17) HA ILE 83 + QB ALA 135 OK 73 73 100 100 4.1-5.0 3.2/10017=85...(18) Violated in 0 structures by 0.00 A. Peak 9657 from cnoeabs.peaks (7.69, 1.52, 18.21 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: H ALA 134 + QB ALA 135 OK 100 100 100 100 4.1-4.3 7724/4587=80...(18) HD21 ASN 128 - QB ALA 135 far 0 60 0 - 7.0-9.3 H PHE 106 - QB ALA 135 far 0 99 0 - 9.2-11.0 Violated in 20 structures by 0.33 A. Peak 9658 from cnoeabs.peaks (7.41, 1.52, 18.21 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.85: HD22 ASN 84 + QB ALA 135 OK 85 85 100 100 2.9-4.2 1.7/8848=88, 8845=77...(10) Violated in 2 structures by 0.02 A. Peak 9659 from cnoeabs.peaks (6.63, 1.52, 18.21 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: HD21 ASN 84 + QB ALA 135 OK 97 97 100 100 2.1-3.4 8848=96, 1.7/8845=73...(9) Violated in 0 structures by 0.00 A. Peak 9660 from cnoeabs.peaks (8.05, 1.48, 17.84 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QB ALA 134 OK 99 99 100 100 4.2-4.4 9623=82, 7714/4575=80...(13) Violated in 20 structures by 0.54 A. Peak 9661 from cnoeabs.peaks (8.20, 1.48, 17.84 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.90: H ILE 136 + QB ALA 134 OK 83 83 100 100 4.4-4.7 3.1/4578=74...(17) H GLU 131 + QB ALA 134 OK 42 95 45 100 4.4-5.2 3.0/4574=77...(11) H ARG 141 - QB ALA 134 far 0 100 0 - 8.1-8.7 H GLU 142 - QB ALA 134 far 0 100 0 - 9.7-10.8 Violated in 20 structures by 0.28 A. Peak 9663 from cnoeabs.peaks (7.71, 0.76, 13.00 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.99: H LEU 132 + QD1 ILE 136 OK 97 97 100 100 4.9-5.5 7670/9685=84...(11) H ALA 134 + QD1 ILE 136 OK 73 73 100 100 3.9-4.6 3.6/9666=85...(18) H PHE 106 - QD1 ILE 136 far 0 83 0 - 8.4-11.3 HD21 ASN 128 - QD1 ILE 136 far 0 100 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 9664 from cnoeabs.peaks (6.81, 0.76, 13.00 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 133 + QD1 ILE 136 OK 100 100 100 100 2.3-3.9 1.7/9608=79, 9610/3.0=74...(18) HZ2 TRP 88 + QD1 ILE 136 OK 34 87 50 79 4.8-7.1 10188/9331=44...(12) QE TYR 112 - QD1 ILE 136 far 0 76 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 9665 from cnoeabs.peaks (6.82, 0.88, 16.73 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.88: HE21 GLN 133 + QG2 ILE 136 OK 88 93 95 100 3.3-5.5 1.7/9607=79, 9610=47...(15) HZ2 TRP 88 - QG2 ILE 136 far 0 100 0 - 6.0-7.5 Violated in 4 structures by 0.09 A. Peak 9666 from cnoeabs.peaks (3.84, 0.76, 13.00 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 133 + QD1 ILE 136 OK 99 99 100 100 1.8-2.5 9618=77, 4528/2.5=51...(23) HA THR 110 - QD1 ILE 136 far 0 68 0 - 4.8-6.1 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 7.2-8.7 HD2 PRO 118 - QD1 ILE 136 far 0 97 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 9667 from cnoeabs.peaks (4.05, 0.76, 13.00 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.76: HA LEU 132 + QD1 ILE 136 OK 76 76 100 100 3.3-3.9 2.9/10340=94...(13) HD3 PRO 118 - QD1 ILE 136 far 0 97 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 9668 from cnoeabs.peaks (3.30, 0.76, 13.00 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 136 OK 100 100 100 100 2.0-4.4 1.8/9669=99, 9275=70...(31) HB2 TRP 88 - QD1 ILE 136 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 9669 from cnoeabs.peaks (3.09, 0.76, 13.00 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.65: HD2 ARG 109 + QD1 ILE 136 OK 65 65 100 100 2.6-4.7 1.8/9668=81...(24) HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 7.7-12.1 HA ALA 105 - QD1 ILE 136 far 0 76 0 - 8.6-11.8 HB3 TRP 88 - QD1 ILE 136 far 0 85 0 - 9.0-11.6 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 9.0-10.9 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 9.0-11.9 Violated in 8 structures by 0.11 A. Peak 9670 from cnoeabs.peaks (2.75, 0.76, 13.00 ppm; 5.16 A): 2 out of 6 assignments used, quality = 1.00: HG3 MET 113 + QD1 ILE 136 OK 99 99 100 100 3.2-5.6 3727/10466=98...(20) HB3 ASP 137 + QD1 ILE 136 OK 74 98 75 100 5.1-6.3 7768/7765=87...(20) HE2 LYS 114 - QD1 ILE 136 far 0 100 0 - 6.6-11.3 HB3 ASN 84 - QD1 ILE 136 far 0 68 0 - 7.2-9.3 HB3 GLU 120 - QD1 ILE 136 far 0 60 0 - 7.8-11.6 HG3 GLN 111 - QD1 ILE 136 far 0 71 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 9671 from cnoeabs.peaks (2.42, 0.76, 13.00 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.5-4.6 4.0/9666=75...(19) HG2 GLN 133 + QD1 ILE 136 OK 95 100 95 100 4.7-5.8 4.0/9666=75, 3.5/9608=60...(18) HG3 GLU 131 - QD1 ILE 136 far 0 87 0 - 6.4-9.0 HB3 GLU 131 - QD1 ILE 136 far 0 57 0 - 7.3-7.7 QE MET 46 - QD1 ILE 136 far 0 99 0 - 9.4-10.6 HB3 PRO 118 - QD1 ILE 136 far 0 100 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 9672 from cnoeabs.peaks (2.17, 0.76, 13.00 ppm; 5.03 A): 3 out of 5 assignments used, quality = 0.97: HB2 MET 113 + QD1 ILE 136 OK 78 78 100 99 4.3-5.4 4.2/9331=86...(7) HB3 GLN 133 + QD1 ILE 136 OK 63 63 100 100 4.3-5.1 3.0/9666=95, 2.9/9671=65...(26) HB2 GLN 133 + QD1 ILE 136 OK 60 60 100 100 3.7-4.6 3.0/9666=95, 2.9/9671=65...(26) HB3 LYS 86 - QD1 ILE 136 far 0 99 0 - 8.9-13.0 HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 9674 from cnoeabs.peaks (2.42, 1.91, 37.90 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + HB ILE 136 OK 100 100 100 100 3.9-4.5 8185/2.1=90, 4.0/4528=84...(16) HG2 GLN 133 + HB ILE 136 OK 100 100 100 100 5.6-5.9 4.0/4528=84, ~8185=71...(16) HG3 GLU 131 - HB ILE 136 far 0 76 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 9675 from cnoeabs.peaks (2.73, 1.91, 37.90 ppm; 6.52 A): 2 out of 3 assignments used, quality = 0.96: HB3 ASP 137 + HB ILE 136 OK 93 93 100 100 4.5-5.6 3.8/7761=100, ~9676=92...(21) HG3 MET 113 + HB ILE 136 OK 44 89 50 100 6.6-8.8 ~9331=89, ~9332=89...(16) HE2 LYS 114 - HB ILE 136 far 0 65 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 9676 from cnoeabs.peaks (2.76, 0.88, 16.73 ppm; 5.15 A): 1 out of 5 assignments used, quality = 0.96: HB3 ASP 137 + QG2 ILE 136 OK 96 96 100 100 4.7-5.5 1.8/9676=95, 9708=93...(20) HG3 MET 113 - QG2 ILE 136 far 10 98 10 - 5.3-7.6 HE2 LYS 114 - QG2 ILE 136 far 0 100 0 - 7.3-11.3 HG3 GLN 111 - QG2 ILE 136 far 0 78 0 - 8.5-11.4 HB3 ASN 84 - QG2 ILE 136 far 0 76 0 - 9.1-10.2 Violated in 11 structures by 0.16 A. Peak 9679 from cnoeabs.peaks (4.47, 0.88, 16.73 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 137 + QG2 ILE 136 OK 100 100 100 100 3.3-3.7 9705=83, 2.9/7762=59...(33) HA SER 103 - QG2 ILE 136 far 0 100 0 - 8.7-11.0 Violated in 12 structures by 0.05 A. Peak 9681 from cnoeabs.peaks (0.60, 3.71, 64.37 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 132 + HA ILE 136 OK 93 93 100 100 4.5-5.2 9685/4636=93...(16) QD2 LEU 79 - HA ILE 136 far 0 87 0 - 6.8-8.6 Violated in 13 structures by 0.11 A. Peak 9682 from cnoeabs.peaks (0.58, 1.91, 37.90 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HB ILE 136 OK 100 100 100 100 3.6-4.5 9685/2.5=99...(25) Violated in 0 structures by 0.00 A. Peak 9683 from cnoeabs.peaks (0.60, 0.88, 16.73 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.33: QD1 LEU 132 + QG2 ILE 136 OK 33 93 35 100 4.1-4.7 9685/4617=76...(23) QD2 LEU 79 - QG2 ILE 136 far 0 87 0 - 5.8-7.5 Violated in 20 structures by 0.84 A. Peak 9684 from cnoeabs.peaks (0.59, 1.65, 28.66 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 132 + HG13 ILE 136 OK 99 99 100 100 2.7-3.7 10299=99, 9685/2.1=94...(25) QD2 LEU 79 - HG13 ILE 136 far 7 68 10 - 4.8-6.9 QG1 VAL 71 - HD3 LYS 93 far 0 89 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 9685 from cnoeabs.peaks (0.59, 0.76, 13.00 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 132 + QD1 ILE 136 OK 98 98 100 100 1.6-1.8 2.1/9686=57, 2.1/9688=55...(29) QD2 LEU 79 - QD1 ILE 136 poor 15 76 20 - 3.5-4.6 QD1 LEU 66 - QD1 ILE 136 far 0 83 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9686 from cnoeabs.peaks (0.41, 0.76, 13.00 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + QD1 ILE 136 OK 98 98 100 100 2.8-3.5 9595=94, 2.1/9685=77...(33) QG2 VAL 82 - QD1 ILE 136 far 0 92 0 - 7.5-9.2 Violated in 5 structures by 0.04 A. Peak 9688 from cnoeabs.peaks (1.37, 0.76, 13.00 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.9-3.5 2.1/9685=73, 2.1/9686=65...(24) HB2 ARG 109 - QD1 ILE 136 far 5 97 5 - 3.6-7.3 HB VAL 82 - QD1 ILE 136 far 0 100 0 - 6.9-9.0 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.2-12.4 Violated in 1 structures by 0.02 A. Peak 9689 from cnoeabs.peaks (1.53, 0.76, 13.00 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 135 + QD1 ILE 136 OK 98 98 100 100 2.7-3.9 10964/2.1=67...(22) HB3 LEU 79 - QD1 ILE 136 far 0 87 0 - 4.9-7.5 HG3 LYS 85 - QD1 ILE 136 far 0 96 0 - 9.5-12.4 Violated in 6 structures by 0.07 A. Peak 9691 from cnoeabs.peaks (1.51, 1.91, 37.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 135 + HB ILE 136 OK 96 96 100 100 4.5-4.9 9689/2.5=98...(19) HD3 LYS 114 - HB ILE 136 far 0 85 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 9692 from cnoeabs.peaks (1.33, 3.71, 64.37 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.75: HG12 ILE 83 + HA ILE 136 OK 75 78 100 95 3.8-5.1 3.2/10658=65...(12) HG LEU 79 - HA ILE 136 far 0 85 0 - 7.2-9.6 Violated in 12 structures by 0.18 A. Peak 9693 from cnoeabs.peaks (1.52, 3.71, 64.37 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 135 + HA ILE 136 OK 100 100 100 100 3.7-3.9 7745/2.9=79...(18) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 9703 from cnoeabs.peaks (1.74, 4.46, 56.38 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 140 + HA ASP 137 OK 100 100 100 100 2.0-4.4 10498=98, 1.8/9704=86...(17) HB3 ARG 144 - HA ASP 137 far 0 99 0 - 7.2-16.8 HB ILE 83 - HA ASP 137 far 0 90 0 - 8.8-9.9 HB3 ARG 109 - HA ASP 137 far 0 92 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 9704 from cnoeabs.peaks (1.66, 4.46, 56.38 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.0-2.9 10372=97, 1.8/9703=93...(20) HG3 ARG 141 - HA ASP 137 far 7 68 10 - 4.7-8.0 HG13 ILE 136 - HA ASP 137 far 0 100 0 - 6.5-6.7 HB2 ARG 145 - HA ASP 137 far 0 96 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 9705 from cnoeabs.peaks (0.85, 4.46, 56.38 ppm; 3.51 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - HA ASP 137 far 0 100 0 - 6.0-7.0 Violated in 20 structures by 2.73 A. Peak 9706 from cnoeabs.peaks (1.91, 2.74, 40.38 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: HB ILE 136 + HB3 ASP 137 OK 100 100 100 100 4.5-5.6 7761/7768=92...(20) HB2 ARG 140 + HB3 ASP 137 OK 69 87 80 100 4.7-7.3 4712/3.0=65, ~4722=58...(21) HB3 ARG 141 - HB3 ASP 137 far 12 81 15 - 5.1-8.0 HB3 ARG 140 - HB3 ASP 137 far 0 89 0 - 6.3-7.5 HB3 LEU 132 - HB3 ASP 137 far 0 92 0 - 9.1-10.4 Violated in 3 structures by 0.04 A. Peak 9707 from cnoeabs.peaks (1.47, 2.74, 40.38 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 134 + HB3 ASP 137 OK 99 99 100 100 4.0-4.6 2.1/4573=99, 9641=98...(13) Violated in 0 structures by 0.00 A. Peak 9708 from cnoeabs.peaks (0.89, 2.74, 40.38 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 136 + HB3 ASP 137 OK 97 97 100 100 4.7-5.5 7762/7768=87...(20) QG2 VAL 80 - HB3 ASP 137 far 0 100 0 - 8.5-9.5 Violated in 19 structures by 0.45 A. Peak 9709 from cnoeabs.peaks (1.90, 2.69, 40.38 ppm; 4.91 A): 3 out of 16 assignments used, quality = 0.97: HB ILE 136 + HB2 ASP 137 OK 88 98 90 100 3.9-5.9 7761/7767=90...(17) HB2 ARG 140 + HB2 ASP 137 OK 59 73 80 100 4.1-6.8 ~4722=59, ~4650=57...(20) HB3 ARG 140 + HB2 ASP 137 OK 43 97 45 100 5.3-7.1 4722/4645=78, ~4712=58...(18) HG2 PRO 12 - HB3 ASP 13 poor 19 42 45 - 5.3-7.9 HB3 ARG 141 - HB2 ASP 137 far 14 92 15 - 4.6-8.0 HG3 PRO 12 - HB3 ASP 13 poor 9 47 20 - 5.1-8.0 HB2 LYS 24 - HB3 ASP 16 far 3 68 5 - 3.8-19.6 HB2 GLN 62 - HB3 ASP 16 far 0 45 0 - 5.8-15.7 HB2 MET 59 - HB3 ASP 16 far 0 56 0 - 6.7-17.4 HG3 PRO 12 - HB3 ASP 16 far 0 50 0 - 7.3-15.4 HG2 PRO 12 - HB3 ASP 16 far 0 45 0 - 7.4-14.3 HB2 GLN 62 - HB3 ASP 13 far 0 42 0 - 7.5-20.8 HB ILE 101 - HB3 ASP 16 far 0 68 0 - 8.0-22.0 HB2 MET 59 - HB3 ASP 13 far 0 53 0 - 8.2-22.9 HB ILE 101 - HB3 ASP 13 far 0 65 0 - 9.0-28.5 HB3 LEU 132 - HB2 ASP 137 far 0 81 0 - 9.1-11.1 Violated in 1 structures by 0.02 A. Peak 9710 from cnoeabs.peaks (1.47, 2.69, 40.38 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 134 + HB2 ASP 137 OK 88 97 90 100 4.4-5.6 10323=96, 2.1/4651=95...(11) HG13 ILE 101 - HB3 ASP 13 far 0 46 0 - 7.7-26.7 HG13 ILE 101 - HB3 ASP 16 far 0 48 0 - 8.1-20.0 Violated in 19 structures by 0.49 A. Peak 9711 from cnoeabs.peaks (0.88, 2.69, 40.38 ppm; 5.15 A): 1 out of 15 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ASP 137 OK 100 100 100 100 4.4-5.4 7762/7767=94...(20) QG1 VAL 63 - HB3 ASP 16 far 3 34 10 - 3.7-12.4 QG2 ILE 101 - HB3 ASP 16 far 3 67 5 - 4.9-17.4 QG2 ILE 101 - HB3 ASP 13 far 3 64 5 - 5.5-22.6 QG2 ILE 56 - HB3 ASP 16 far 0 61 0 - 6.2-12.0 QG2 ILE 83 - HB2 ASP 137 far 0 78 0 - 6.4-7.7 QD1 ILE 101 - HB3 ASP 13 far 0 62 0 - 7.0-23.8 QD1 ILE 101 - HB3 ASP 16 far 0 65 0 - 7.2-18.0 QG1 VAL 63 - HB3 ASP 13 far 0 32 0 - 7.6-13.5 QD1 LEU 97 - HB3 ASP 16 far 0 68 0 - 7.7-17.3 QG2 ILE 56 - HB3 ASP 13 far 0 58 0 - 7.8-15.0 QG2 VAL 80 - HB2 ASP 137 far 0 90 0 - 8.7-10.1 QG1 VAL 53 - HB3 ASP 16 far 0 36 0 - 9.1-15.2 QD1 LEU 97 - HB3 ASP 13 far 0 65 0 - 9.2-20.1 QD1 LEU 64 - HB3 ASP 16 far 0 53 0 - 9.9-17.0 Violated in 3 structures by 0.03 A. Peak 9713 from cnoeabs.peaks (3.23, 4.46, 56.38 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 140 + HA ASP 137 OK 100 100 100 100 3.6-5.2 2.9/9703=69, 2.9/9704=69...(17) HD3 ARG 140 + HA ASP 137 OK 97 97 100 100 3.1-5.2 2.9/9703=69, 2.9/9704=69...(17) HD2 ARG 141 - HA ASP 137 far 4 71 5 - 5.3-8.1 HD3 ARG 141 - HA ASP 137 far 0 81 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 9715 from cnoeabs.peaks (3.18, 4.26, 60.42 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.68: HD2 ARG 141 + HA SER 138 OK 58 85 70 98 2.1-6.4 3.5/9717=64...(7) HD3 ARG 141 + HA SER 138 OK 22 76 30 98 3.6-6.6 3.5/9717=64...(7) HD3 ARG 144 - HA SER 138 far 0 99 0 - 8.7-17.2 HD2 ARG 144 - HA SER 138 far 0 100 0 - 9.1-17.2 Violated in 14 structures by 0.42 A. Peak 9716 from cnoeabs.peaks (2.68, 4.26, 60.42 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASP 137 - HA SER 138 far 14 90 15 - 4.2-5.6 Violated in 17 structures by 0.89 A. Peak 9717 from cnoeabs.peaks (1.89, 4.26, 60.42 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.98: HB3 ARG 141 + HA SER 138 OK 98 100 100 98 2.5-4.3 1.8/10344=67...(12) HB3 ARG 140 - HA SER 138 far 0 99 0 - 6.5-7.5 HB ILE 136 - HA SER 138 far 0 68 0 - 7.4-7.8 Violated in 4 structures by 0.04 A. Peak 9718 from cnoeabs.peaks (1.60, 4.26, 60.42 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HA SER 138 OK 100 100 100 100 3.4-4.3 2.8/9717=84...(12) HG3 ARG 144 - HA SER 138 far 0 92 0 - 8.3-15.6 HG2 ARG 144 - HA SER 138 far 0 100 0 - 8.5-15.8 HG3 ARG 109 - HA SER 138 far 0 76 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 9719 from cnoeabs.peaks (2.77, 4.00, 62.89 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.85: HB3 ASP 137 + HB3 SER 138 OK 73 73 100 100 4.4-4.9 10470/3.0=73...(13) HB3 ASP 137 + HB2 SER 138 OK 44 73 60 99 5.7-6.2 10470/3.0=73...(8) HB3 ASN 84 - HB2 SER 138 far 14 97 15 - 5.7-8.2 HB3 ASN 84 - HB3 SER 138 far 5 97 5 - 5.7-8.1 HG3 GLN 111 - HB2 SER 103 far 0 46 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 9721 from cnoeabs.peaks (1.51, 4.00, 62.89 ppm; 4.17 A): 2 out of 8 assignments used, quality = 0.94: QB ALA 135 + HB3 SER 138 OK 89 92 100 97 4.2-4.6 2.1/4585=41...(18) QB ALA 134 + HB3 SER 138 OK 40 60 100 67 4.1-5.0 9707/9719=35...(3) QB ALA 135 - HB2 SER 138 far 5 92 5 - 4.6-5.7 HG13 ILE 101 - HB3 SER 100 far 3 64 5 - 5.0-7.5 QB ALA 134 - HB2 SER 138 far 0 60 0 - 5.4-6.3 HG2 LYS 93 - HB3 SER 100 far 0 62 0 - 8.1-15.5 HG13 ILE 101 - HB2 SER 103 far 0 38 0 - 8.3-10.0 HG3 LYS 85 - HB2 SER 138 far 0 96 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 9722 from cnoeabs.peaks (1.89, 4.00, 62.89 ppm; 5.89 A): 4 out of 19 assignments used, quality = 1.00: HB3 ARG 141 + HB2 SER 138 OK 100 100 100 100 4.8-6.2 9717/3.0=98, ~10344=79...(12) HB3 ARG 141 + HB3 SER 138 OK 95 100 95 100 5.2-6.8 9717/3.0=98, ~10344=79...(12) HB ILE 136 + HB3 SER 138 OK 66 81 85 97 6.3-6.9 4.6/10475=75...(10) HB ILE 101 + HB3 SER 100 OK 37 75 50 100 5.8-7.1 7188/4.5=89, ~9165=63...(10) HB ILE 101 - HB2 SER 103 poor 18 46 50 78 5.7-8.0 10544/4.6=46, ~11204=22...(7) HB2 ARG 144 - HB2 SER 103 far 2 37 5 - 6.1-19.6 HB2 MET 59 - HB2 SER 103 far 0 25 0 - 7.0-12.8 HB ILE 136 - HB2 SER 138 far 0 81 0 - 7.3-8.3 HB2 LYS 86 - HB2 SER 138 far 0 71 0 - 8.0-9.6 HB3 ARG 140 - HB3 SER 138 far 0 100 0 - 8.0-9.0 HB3 ARG 140 - HB2 SER 138 far 0 100 0 - 8.3-9.0 HB3 GLN 111 - HB2 SER 103 far 0 48 0 - 8.3-10.4 HB3 ARG 89 - HB3 SER 100 far 0 76 0 - 8.6-15.6 HG13 ILE 83 - HB3 SER 138 far 0 76 0 - 8.7-9.9 HB2 LYS 86 - HB3 SER 138 far 0 71 0 - 9.0-10.6 HB3 LYS 93 - HB3 SER 100 far 0 80 0 - 9.2-15.8 HG13 ILE 83 - HB2 SER 138 far 0 76 0 - 9.2-10.1 HB3 ARG 140 - HB2 SER 103 far 0 50 0 - 9.4-13.3 HB3 LYS 85 - HB2 SER 138 far 0 60 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 9723 from cnoeabs.peaks (0.87, 4.00, 62.89 ppm; 4.34 A): 4 out of 17 assignments used, quality = 0.91: QG2 ILE 83 + HB3 SER 138 OK 68 87 95 82 4.2-5.4 10017/9721=37...(9) QG2 ILE 83 + HB2 SER 138 OK 45 87 65 80 4.8-5.6 10363/10486=48...(7) QG2 ILE 101 + HB2 SER 103 OK 33 47 85 82 3.8-5.7 10604/4.6=45...(13) QD1 ILE 101 + HB3 SER 100 OK 28 73 40 96 3.9-7.9 9162/3.0=58, 3360/4.5=47...(12) QD1 ILE 101 - HB2 SER 103 far 0 45 0 - 5.8-8.6 QG2 ILE 101 - HB3 SER 100 far 0 76 0 - 6.1-7.1 QG2 ILE 136 - HB3 SER 138 far 0 98 0 - 6.2-6.6 QD1 LEU 97 - HB2 SER 103 far 0 48 0 - 6.4-10.1 QD2 LEU 97 - HB3 SER 100 far 0 46 0 - 6.5-11.4 QG2 ILE 136 - HB2 SER 138 far 0 98 0 - 6.6-7.5 QD1 LEU 97 - HB3 SER 100 far 0 78 0 - 7.2-11.1 QG2 ILE 136 - HB2 SER 103 far 0 47 0 - 7.6-10.3 QG2 VAL 80 - HB3 SER 138 far 0 83 0 - 7.8-8.5 QD2 LEU 97 - HB2 SER 103 far 0 27 0 - 7.8-12.2 QG2 ILE 83 - HB2 SER 103 far 0 38 0 - 8.4-11.3 QG2 VAL 80 - HB2 SER 138 far 0 83 0 - 8.9-9.7 QD1 LEU 64 - HB2 SER 103 far 0 43 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9729 from cnoeabs.peaks (0.86, 2.82, 39.01 ppm; 3.58 A): 3 out of 6 assignments used, quality = 0.99: QG2 ILE 83 + HB2 ASN 139 OK 97 100 100 97 2.8-3.7 9733/3.5=47, 10026=43...(14) QG2 ILE 136 + HB2 ASN 139 OK 68 71 100 96 3.6-4.3 3.2/4687=37, 10336=30...(19) QG2 ILE 83 + HB3 ASN 139 OK 44 61 75 95 3.6-4.7 9733/3.5=47...(9) QG2 ILE 136 - HB3 ASN 139 far 0 36 0 - 4.7-5.4 HB3 LEU 42 - HB2 ASP 40 far 0 75 0 - 6.4-6.9 QG2 ILE 56 - HB2 ASP 40 far 0 78 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 9741 from cnoeabs.peaks (1.73, 2.82, 39.01 ppm; 4.85 A): 3 out of 11 assignments used, quality = 0.99: HG3 ARG 140 + HB2 ASN 139 OK 98 99 100 99 4.2-5.2 7827/4.6=67...(10) HG3 ARG 140 + HB3 ASN 139 OK 49 60 85 98 4.8-6.2 7827/4.6=67, ~10374=35...(12) HD2 LYS 36 + HB2 ASP 40 OK 32 81 50 79 4.3-7.5 3.6/10283=60...(5) HB ILE 83 - HB2 ASN 139 far 13 85 15 - 5.6-6.8 HB3 ARG 144 - HB3 ASN 139 far 3 61 5 - 4.6-14.9 HB3 ARG 144 - HB2 ASN 139 far 0 100 0 - 5.8-15.9 HB3 ARG 109 - HB2 ASN 139 far 0 96 0 - 6.2-7.8 HB3 ARG 109 - HB3 ASN 139 far 0 55 0 - 6.4-8.7 HB ILE 83 - HB3 ASN 139 far 0 46 0 - 6.6-7.9 HG LEU 66 - HB2 ASP 40 far 0 76 0 - 9.4-11.3 HG3 ARG 89 - HB3 ASN 139 far 0 58 0 - 9.9-15.3 Violated in 1 structures by 0.00 A. Peak 9742 from cnoeabs.peaks (1.91, 2.82, 39.01 ppm; 5.41 A): 4 out of 13 assignments used, quality = 1.00: HB ILE 136 + HB2 ASN 139 OK 99 99 100 100 5.4-6.0 3.0/4687=82...(17) HB3 ARG 140 + HB2 ASN 139 OK 93 93 100 100 5.8-6.2 7825/4.6=77, ~10374=56...(12) HB2 ARG 140 + HB2 ASN 139 OK 81 81 100 100 4.3-5.1 7824/4.6=66...(16) HB2 ARG 140 + HB3 ASN 139 OK 43 43 100 100 4.7-6.0 7824/4.6=66, ~10487=64...(18) HB3 ARG 141 - HB2 ASN 139 poor 17 87 20 - 6.1-7.3 HB3 ARG 140 - HB3 ASN 139 poor 10 52 20 - 6.0-6.7 HB2 LYS 86 - HB3 ASN 139 far 0 57 0 - 6.4-7.7 HB3 ARG 141 - HB3 ASN 139 far 0 47 0 - 6.6-7.6 HG13 ILE 83 - HB2 ASN 139 far 0 99 0 - 6.6-7.7 HB ILE 136 - HB3 ASN 139 far 0 60 0 - 7.1-7.7 HG13 ILE 83 - HB3 ASN 139 far 0 58 0 - 7.2-8.6 HB2 LYS 86 - HB2 ASN 139 far 0 97 0 - 7.3-8.5 HB2 LYS 24 - HB2 ASP 40 far 0 79 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 9754 from cnoeabs.peaks (4.27, 3.97, 45.14 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.78: HA GLU 142 + HA3 GLY 143 OK 78 81 100 97 4.4-4.6 7865/3.0=72, ~7866=35...(9) HA ARG 140 - HA3 GLY 143 far 15 99 15 - 4.3-7.9 HA SER 138 - HA3 GLY 143 far 0 100 0 - 9.4-12.0 Violated in 17 structures by 0.06 A. Peak 9757 from cnoeabs.peaks (6.98, 4.61, 55.75 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.94: HD2 HIS 10 + HA HIS 10 OK 94 100 100 94 2.1-3.9 9758/6=63, 4.6=61, 9759/5=60 HH2 TRP 17 - HA HIS 10 far 9 94 10 - 3.5-27.2 Violated in 7 structures by 0.01 A. Peak 9758 from cnoeabs.peaks (6.98, 3.05, 30.06 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.97: * HD2 HIS 10 + HB2 HIS 10 OK 97 100 100 97 2.7-3.7 4.0=78, 9759/1.8=68, 9757/6=52 HH2 TRP 17 - HB2 HIS 10 far 8 85 10 - 2.2-27.8 Violated in 4 structures by 0.00 A. Peak 9759 from cnoeabs.peaks (6.97, 3.10, 30.06 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: HD2 HIS 10 + HB3 HIS 10 OK 99 100 100 99 3.7-3.9 4.0=89, 9758/1.8=78, 9757/5=54 HH2 TRP 17 - HB3 HIS 10 far 11 76 15 - 3.3-27.2 Violated in 14 structures by 0.02 A. Peak 9766 from cnoeabs.peaks (7.30, 1.92, 27.30 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: HZ2 TRP 17 - HG2 PRO 12 poor 19 96 20 - 3.1-20.4 HZ2 TRP 17 - HG3 PRO 12 poor 19 95 20 - 2.9-20.4 QE PHE 106 - HG13 ILE 83 far 0 61 0 - 8.3-11.2 QD TYR 115 - HG2 PRO 52 far 0 80 0 - 8.6-10.7 Violated in 16 structures by 1.48 A. Peak 9768 from cnoeabs.peaks (1.25, 4.49, 53.68 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 61 + HA ASP 13 OK 95 100 95 100 2.0-24.4 3.0/8005=89, 3.0/8006=85...(16) HG2 LYS 61 + HA ASP 13 OK 92 97 95 100 2.1-23.7 3.0/8005=89, 3.0/8006=85...(16) HG12 ILE 101 - HA ASP 13 far 0 76 0 - 7.1-25.4 QG2 THR 102 - HA ASP 13 far 0 93 0 - 8.5-23.7 Violated in 1 structures by 0.82 A. Peak 9769 from cnoeabs.peaks (4.07, 2.16, 26.52 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 26 + HG LEU 29 OK 99 100 100 99 1.9-4.2 8060/2.1=77, 10917=56...(20) HA GLN 25 - HG LEU 29 far 0 60 0 - 5.0-6.8 HA LYS 24 - HG LEU 29 far 0 96 0 - 7.0-9.9 HA LYS 34 - HG LEU 29 far 0 100 0 - 9.3-12.2 Violated in 2 structures by 0.03 A. Peak 9770 from cnoeabs.peaks (8.27, 4.39, 53.18 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.79: H ASP 32 + HA ASP 30 OK 79 99 80 99 4.5-5.6 8087/3.0=67...(6) H VAL 71 - HA ASP 30 far 0 60 0 - 9.6-13.5 Violated in 20 structures by 0.70 A. Peak 9771 from cnoeabs.peaks (7.33, 2.89, 42.22 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.96: H ARG 35 + HB3 ASP 32 OK 93 93 100 99 2.3-4.8 10796/1.8=75, 10795=51...(10) H ASP 30 + HB3 ASP 32 OK 43 89 85 57 4.5-6.7 8081/418=40...(4) Violated in 1 structures by 0.01 A. Peak 9772 from cnoeabs.peaks (2.08, 4.64, 52.22 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.99: HG3 PRO 33 + HA ASP 32 OK 95 95 100 100 4.4-4.5 2.3/423=100, 2.3/425=100...(18) HG2 PRO 33 + HA ASP 32 OK 73 73 100 100 4.4-4.5 2.3/423=100, 2.3/425=100...(17) HA ARG 35 - HA ASP 32 far 0 87 0 - 6.6-7.7 HB3 LYS 36 - HA ASP 32 far 0 92 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 9773 from cnoeabs.peaks (8.88, 2.43, 32.01 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.97: H LYS 34 + HB3 PRO 33 OK 97 97 100 100 3.4-4.1 4.3=100 H LYS 34 - HG2 MET 68 far 0 90 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 9774 from cnoeabs.peaks (6.96, 1.50, 25.32 ppm; 4.78 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - HG2 LYS 34 far 0 100 0 - 6.9-8.2 Violated in 20 structures by 2.85 A. Peak 9775 from cnoeabs.peaks (2.40, 4.07, 57.19 ppm; 4.06 A): 3 out of 7 assignments used, quality = 0.95: HG3 GLN 25 + HA LEU 26 OK 72 99 75 97 3.0-5.8 227=33, 2.9/10917=29...(27) HG3 GLU 37 + HA LYS 34 OK 63 85 80 93 1.8-5.6 1.8/10918=75...(9) HG2 GLN 25 + HA LEU 26 OK 52 90 60 97 3.6-6.2 219=31, 1.8/227=29...(25) HG2 MET 68 - HA LEU 26 far 0 61 0 - 6.1-8.8 HG3 GLN 133 - HA LEU 132 far 0 55 0 - 7.0-7.3 HG2 GLN 133 - HA LEU 132 far 0 53 0 - 7.7-7.9 HG2 MET 59 - HA LEU 26 far 0 83 0 - 9.6-14.2 Violated in 3 structures by 0.02 A. Peak 9776 from cnoeabs.peaks (7.05, 2.06, 58.74 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 67 + HA ARG 35 OK 94 97 100 96 2.1-3.5 2.2/9778=61...(14) H MET 68 - HA ARG 35 far 0 76 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 9777 from cnoeabs.peaks (6.96, 2.06, 58.74 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 38 + HA ARG 35 OK 100 100 100 100 2.2-4.0 6260/6252=74...(14) QD PHE 23 - HA ARG 35 far 0 65 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 9778 from cnoeabs.peaks (6.84, 2.06, 58.74 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.86: QD PHE 67 + HA ARG 35 OK 86 87 100 99 1.9-2.3 2.2/9776=89...(11) Violated in 0 structures by 0.00 A. Peak 9779 from cnoeabs.peaks (6.71, 1.59, 25.32 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.90: QE TYR 27 + HG3 LYS 36 OK 90 95 95 100 2.5-5.3 8101/3.8=48...(26) HZ PHE 43 - HG3 LYS 36 far 0 99 0 - 8.5-12.4 QE TYR 70 - HG3 LYS 36 far 0 100 0 - 9.2-14.0 Violated in 12 structures by 0.27 A. Peak 9780 from cnoeabs.peaks (6.28, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 38 + HA PHE 38 OK 99 99 100 100 4.5-5.3 4.7=100 QE PHE 38 - HA GLU 120 lone 9 52 100 17 4.0-7.5 4765=10, 3985/4.9=3, ~10760=2 Violated in 0 structures by 0.00 A. Peak 9781 from cnoeabs.peaks (2.07, 6.28, 131.30 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.94: HA ARG 35 + QE PHE 38 OK 94 94 100 100 3.6-6.2 9777/2.2=95, 591/4.5=68...(9) HG2 GLU 122 - QE PHE 38 far 9 92 10 - 6.9-11.0 HB2 LEU 26 - QE PHE 38 far 5 96 5 - 7.4-10.5 HG2 PRO 118 - QE PHE 38 lone 1 78 35 5 6.4-10.0 10705/3985=2 HB3 LYS 36 - QE PHE 38 far 0 69 0 - 8.2-10.8 HD2 ARG 49 - QE PHE 38 far 0 97 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 9782 from cnoeabs.peaks (1.07, 6.28, 131.30 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.96: QD2 LEU 26 + QE PHE 38 OK 94 94 100 100 4.0-7.7 8121/8129=84...(9) HG2 ARG 35 + QE PHE 38 OK 35 97 50 72 4.2-9.2 3.9/9781=68...(4) QG2 VAL 53 - QE PHE 38 far 5 91 5 - 7.6-9.2 Violated in 2 structures by 0.02 A. Peak 9783 from cnoeabs.peaks (0.90, 6.28, 131.30 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.35: QD2 LEU 29 + QE PHE 38 OK 35 90 60 65 5.7-10.1 11232/8397=46...(3) QG2 ILE 91 - QE PHE 38 far 10 66 15 - 7.3-8.7 QG1 VAL 53 - QE PHE 38 far 5 97 5 - 7.5-10.5 QG2 VAL 63 - QE PHE 38 far 0 66 0 - 8.2-10.4 QD1 LEU 97 - QE PHE 38 far 0 76 0 - 9.9-13.5 Violated in 14 structures by 0.79 A. Peak 9784 from cnoeabs.peaks (0.65, 6.28, 131.30 ppm; 6.22 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 39 + QE PHE 38 OK 78 78 100 100 1.9-3.6 ~8126=82, ~10757=78...(25) QD2 LEU 66 + QE PHE 38 OK 75 76 100 99 4.2-7.0 2.1/11157=60, ~10789=49...(15) QD1 LEU 126 - QE PHE 38 far 9 93 10 - 6.6-8.9 QD2 LEU 64 - QE PHE 38 far 0 86 0 - 7.7-8.8 QD2 LEU 79 - QE PHE 38 far 0 58 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 9789 from cnoeabs.peaks (1.02, 6.23, 129.00 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.96: QD2 LEU 116 + HZ PHE 38 OK 94 94 100 100 1.9-4.2 9400=91, 2.1/4740=72...(16) HB2 LEU 116 + HZ PHE 38 OK 34 90 40 95 2.8-6.6 3.2/9400=79, 3.1/4740=59...(5) QD2 LEU 69 - HZ PHE 38 far 0 95 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 9790 from cnoeabs.peaks (3.86, 0.02, 26.33 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 36 + QD1 LEU 39 OK 98 98 100 100 2.7-3.7 8104=95, 6253/6267=62...(23) HA MET 68 - QD1 LEU 39 far 0 87 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 9791 from cnoeabs.peaks (3.48, 4.16, 62.87 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.69: HB3 PHE 45 + HB2 SER 44 OK 54 83 95 69 4.3-5.9 2.4/10729=37...(4) HB3 PHE 45 + HB3 SER 44 OK 33 83 60 66 4.7-5.9 3.5/1010=35, ~10729=28...(4) Violated in 1 structures by 0.00 A. Peak 9792 from cnoeabs.peaks (2.42, 4.16, 62.87 ppm; 5.46 A): 4 out of 8 assignments used, quality = 1.00: HG3 GLN 47 + HB3 SER 44 OK 100 100 100 100 4.0-6.1 8178/3.0=53, ~1099=48...(20) HG2 GLN 47 + HB3 SER 44 OK 75 100 75 100 3.8-7.4 ~1099=48, ~1099=46...(17) HG3 GLN 47 + HB2 SER 44 OK 60 100 60 100 4.6-7.3 8178/3.0=53, ~1099=48...(17) HG2 GLN 47 + HB2 SER 44 OK 35 100 35 100 4.6-7.8 ~1099=48, ~1099=46...(16) QE MET 46 - HB2 SER 44 far 0 100 0 - 8.2-8.5 QE MET 46 - HB3 SER 44 far 0 100 0 - 8.4-8.9 HG2 MET 11 - HB2 SER 44 far 0 85 0 - 9.5-36.3 HG2 MET 11 - HB3 SER 44 far 0 85 0 - 9.8-37.3 Violated in 0 structures by 0.00 A. Peak 9794 from cnoeabs.peaks (2.44, 4.47, 61.36 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.99: HG3 GLN 47 + HA SER 44 OK 94 96 100 98 2.0-4.6 8178=53, 3.0/1099=48...(15) HG2 GLN 47 + HA SER 44 OK 80 96 85 98 1.9-5.2 3.0/1099=48, 1.8/8178=46...(14) QE MET 46 - HA SER 44 far 0 83 0 - 6.7-7.3 HG2 MET 11 - HA SER 44 far 0 100 0 - 7.5-35.5 Violated in 0 structures by 0.00 A. Peak 9800 from cnoeabs.peaks (2.39, 1.60, 25.35 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.91: HG3 GLU 37 + HG3 LYS 36 OK 91 92 100 99 2.7-4.7 6230/6221=62, ~10800=53...(12) HG2 MET 46 - HG3 LYS 48 far 0 100 0 - 6.5-9.5 QE MET 46 - HG3 LYS 48 far 0 71 0 - 7.2-9.5 HB3 PRO 118 - HG3 LYS 48 far 0 68 0 - 7.8-12.4 Violated in 1 structures by 0.00 A. Peak 9801 from cnoeabs.peaks (2.39, 1.45, 25.35 ppm; 5.25 A): 0 out of 3 assignments used, quality = 0.00: HG2 MET 46 - HG2 LYS 48 far 0 100 0 - 6.5-10.6 QE MET 46 - HG2 LYS 48 far 0 71 0 - 7.2-10.3 HB3 PRO 118 - HG2 LYS 48 far 0 68 0 - 7.6-12.5 Violated in 20 structures by 2.30 A. Peak 9802 from cnoeabs.peaks (3.90, 1.61, 26.78 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: HA MET 46 + HG3 ARG 49 OK 100 100 100 100 2.8-4.5 11506/1.8=89...(16) HD3 PRO 98 - HG LEU 108 far 0 91 0 - 6.5-10.4 HA TYR 112 - HG LEU 108 far 0 88 0 - 7.2-8.5 HA LYS 86 - HG3 ARG 144 far 0 32 0 - 9.1-20.7 HA LYS 86 - HG LEU 108 far 0 48 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 9803 from cnoeabs.peaks (7.49, 2.07, 44.17 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HE ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9804 from cnoeabs.peaks (7.11, 2.07, 44.17 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 45 + HD2 ARG 49 OK 96 97 100 100 2.3-4.6 9828/1.8=86...(14) QD TYR 70 - HD2 ARG 49 far 0 60 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 9806 from cnoeabs.peaks (2.35, 4.10, 62.73 ppm; 4.95 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLN 47 + HA PRO 52 OK 97 97 100 100 2.8-4.1 2.9/8174=82, ~10678=55...(15) HB2 GLN 47 + HA PRO 52 OK 97 97 100 100 1.9-2.9 2.9/8174=82...(13) HB2 PRO 98 + HA THR 99 OK 58 96 60 100 4.6-6.5 3265/3.0=84, 2.3/9158=83...(19) HG3 MET 11 - HA PRO 52 far 3 63 5 - 5.0-33.4 HB2 GLN 47 - HA VAL 53 far 0 48 0 - 6.0-7.0 HB3 GLN 47 - HA VAL 53 far 0 48 0 - 6.5-8.2 HG3 MET 11 - HA VAL 53 far 0 27 0 - 7.3-29.4 Violated in 0 structures by 0.00 A. Peak 9807 from cnoeabs.peaks (7.15, 4.08, 62.40 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.99: QE TYR 115 + HA VAL 53 OK 99 99 100 100 3.2-4.9 9835/3.2=88, 9808/3.2=84...(16) QE TYR 115 - HA PRO 52 far 0 51 0 - 6.7-8.2 QD TYR 117 - HA VAL 53 far 0 99 0 - 9.2-12.2 QD TYR 117 - HA PRO 52 far 0 51 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 9808 from cnoeabs.peaks (7.16, 1.05, 21.00 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + QG2 VAL 53 OK 100 100 100 100 2.1-3.4 8237/2.1=78, 2.2/8236=71...(19) QD TYR 117 - QG2 VAL 53 far 0 97 0 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 9809 from cnoeabs.peaks (7.00, 1.05, 21.00 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.90: QE PHE 43 + QG2 VAL 53 OK 90 100 90 100 2.3-5.1 10632/2.1=76...(14) HZ PHE 45 - QG2 VAL 53 far 0 98 0 - 9.1-10.7 Violated in 10 structures by 0.27 A. Peak 9810 from cnoeabs.peaks (3.79, 4.08, 62.40 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.53: HA GLN 47 + HA PRO 52 OK 53 53 100 100 1.9-2.6 8174=90, 10674/2.3=86...(16) HA GLN 47 - HA VAL 53 far 0 100 0 - 6.0-6.8 HA3 GLY 50 - HA PRO 52 far 0 29 0 - 6.1-7.6 HA3 GLY 50 - HA VAL 53 far 0 68 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 9812 from cnoeabs.peaks (8.29, 0.56, 11.03 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H LEU 64 + QD1 ILE 58 OK 99 100 100 99 3.3-4.1 3.6/8284=63, 4.3/8351=54...(9) H THR 18 - QD1 ILE 58 far 0 90 0 - 5.2-10.0 H GLN 25 - QD1 ILE 58 far 0 96 0 - 5.8-8.1 Violated in 4 structures by 0.01 A. Peak 9813 from cnoeabs.peaks (6.90, 0.56, 11.03 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.44: HZ PHE 23 + QD1 ILE 58 OK 44 85 65 80 2.3-11.8 11200/10135=35...(8) HD2 HIS 14 - QD1 ILE 58 poor 20 100 20 - 3.6-10.3 HE21 GLN 25 - QD1 ILE 58 far 5 99 5 - 5.2-8.9 ! HE21 GLN 22 - QD1 ILE 58 far 0 100 0 - 6.5-12.8 HE21 GLN 111 - QD1 ILE 58 far 0 93 0 - 7.3-9.8 H LEU 29 - QD1 ILE 58 far 0 97 0 - 9.5-11.5 Violated in 11 structures by 1.87 A. Peak 9814 from cnoeabs.peaks (6.57, 0.56, 11.03 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 22 - QD1 ILE 58 far 0 92 0 - 6.1-12.5 Violated in 20 structures by 5.62 A. Peak 9815 from cnoeabs.peaks (1.98, 0.56, 11.03 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.99: HB VAL 63 + QD1 ILE 58 OK 98 98 100 100 1.8-2.2 2.1/8351=83, 2.1/8350=82...(20) HB ILE 56 + QD1 ILE 58 OK 53 68 95 82 3.0-4.7 2.1/10135=65, ~8271=22...(5) HB2 LYS 61 - QD1 ILE 58 far 0 73 0 - 5.9-7.7 QE MET 11 - QD1 ILE 58 far 0 81 0 - 6.1-11.5 QE MET 59 - QD1 ILE 58 far 0 99 0 - 6.6-7.9 HB2 GLN 111 - QD1 ILE 58 far 0 90 0 - 7.4-10.0 HB3 MET 11 - QD1 ILE 58 far 0 85 0 - 7.6-16.3 Violated in 0 structures by 0.00 A. Peak 9816 from cnoeabs.peaks (4.25, 1.34, 16.46 ppm; 5.43 A): 1 out of 4 assignments used, quality = 0.74: HB THR 92 + QB ALA 60 OK 74 99 75 100 5.3-7.3 10948/11586=87...(6) HB THR 99 - QB ALA 60 far 9 90 10 - 5.0-8.8 HB THR 102 - QB ALA 60 far 4 89 5 - 5.7-11.3 HA LEU 95 - QB ALA 60 far 0 78 0 - 7.2-10.9 Violated in 18 structures by 0.75 A. Peak 9817 from cnoeabs.peaks (4.50, 2.07, 30.27 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.92: HA ASP 13 + HB3 LYS 61 OK 90 95 95 100 2.1-23.0 8005/1.8=87, 8006=85...(13) HA HIS 14 + HB3 LYS 61 OK 20 96 40 52 3.7-18.9 9820/3.0=18, 10866/3.0=7...(10) Violated in 5 structures by 0.74 A. Peak 9818 from cnoeabs.peaks (4.48, 1.59, 28.90 ppm; 5.22 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 13 + HD3 LYS 61 OK 93 98 95 100 2.0-24.9 8005/3.6=80, 8006/3.6=77...(16) HA ASP 13 + HD2 LYS 61 OK 93 98 95 100 2.0-25.9 8005/3.6=80, 8006/3.6=77...(16) Violated in 1 structures by 0.87 A. Peak 9820 from cnoeabs.peaks (4.50, 3.62, 57.62 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.95: HA ASP 13 + HA LYS 61 OK 90 95 95 100 2.4-21.1 8005/3.0=83, 8006/3.0=81...(13) HA HIS 14 + HA LYS 61 OK 47 96 80 61 2.7-16.9 9817/3.0=14, ~11058=11...(13) Violated in 1 structures by 0.55 A. Peak 9821 from cnoeabs.peaks (7.16, 3.34, 49.96 ppm; 6.79 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 115 + HD3 PRO 57 OK 100 100 100 100 1.9-4.2 9352/2.3=100...(16) QE TYR 115 + HD2 PRO 57 OK 100 100 100 100 2.0-4.0 9352/2.3=100...(17) Violated in 0 structures by 0.00 A. Peak 9822 from cnoeabs.peaks (1.95, 3.34, 49.96 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: HB ILE 56 + HD2 PRO 57 OK 99 99 100 100 3.5-5.0 4.8=90, ~10621=63...(40) HB ILE 56 + HD3 PRO 57 OK 99 99 100 100 4.1-5.0 4.8=90, ~10621=63...(40) HB2 GLN 62 - HD2 PRO 57 far 0 76 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 9823 from cnoeabs.peaks (0.65, 3.34, 49.96 ppm; 4.62 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 66 + HD3 PRO 57 OK 93 93 100 100 3.0-5.1 8402/1.8=69, 9901/4.2=58...(16) QD2 LEU 66 + HD2 PRO 57 OK 92 92 100 100 2.6-4.2 8402=63, 9901/4.2=58...(17) QD2 LEU 64 + HD3 PRO 57 OK 76 76 100 100 3.9-4.8 8267/2.3=72...(36) QD2 LEU 64 + HD2 PRO 57 OK 75 75 100 100 3.3-4.7 8267/2.3=72...(37) QD2 LEU 39 - HD2 PRO 57 far 0 94 0 - 6.0-7.3 QD2 LEU 39 - HD3 PRO 57 far 0 95 0 - 6.3-8.4 HB3 LEU 116 - HD3 PRO 57 far 0 73 0 - 8.6-11.4 HB3 LEU 116 - HD2 PRO 57 far 0 72 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 9824 from cnoeabs.peaks (1.59, 0.58, 16.80 ppm; 4.14 A): 0 out of 6 assignments used, quality = 0.00: HD3 LYS 61 - QG2 ILE 58 far 10 100 10 - 4.2-6.6 HD2 LYS 61 - QG2 ILE 58 far 5 100 5 - 4.0-6.8 HB3 LEU 64 - QG2 ILE 58 far 0 73 0 - 5.1-6.2 HB2 LEU 97 - QG2 ILE 58 far 0 95 0 - 6.8-9.4 HG LEU 108 - QG2 ILE 58 far 0 92 0 - 9.0-10.5 HB2 LEU 66 - QG2 ILE 58 far 0 78 0 - 9.9-11.6 Violated in 18 structures by 0.62 A. Peak 9825 from cnoeabs.peaks (8.66, 1.28, 26.45 ppm; 6.33 A): 1 out of 3 assignments used, quality = 0.27: H ILE 56 + HG12 ILE 58 OK 27 100 100 27 4.4-6.3 4.0/3340=15, 6518/3.2=13 H ILE 56 - HG13 ILE 58 lone 12 99 85 14 4.8-7.7 6518/3.2=13 H THR 92 - HG LEU 87 poor 11 43 25 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 9826 from cnoeabs.peaks (8.96, 1.28, 26.45 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: H MET 59 + HG12 ILE 58 OK 97 97 100 100 4.9-5.8 1592/2.1=91, 1568/3.2=89...(13) H MET 59 + HG13 ILE 58 OK 94 94 100 100 4.2-5.7 1592/2.1=91, 1568/3.2=89...(12) Violated in 0 structures by 0.00 A. Peak 9827 from cnoeabs.peaks (0.58, 1.26, 25.29 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.98: QG2 ILE 58 + HG2 LYS 61 OK 92 97 95 99 4.1-5.5 8273/3.0=75, 8279/3.8=73...(12) QG2 ILE 58 + HG3 LYS 61 OK 74 100 75 100 4.4-5.6 8273/3.0=75, 8279/3.8=73...(10) QD1 ILE 58 - HG2 LYS 61 far 0 67 0 - 6.0-8.7 QD1 ILE 58 - HG3 LYS 61 far 0 71 0 - 6.7-9.3 Violated in 1 structures by 0.01 A. Peak 9828 from cnoeabs.peaks (1.32, 2.29, 33.54 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 60 + HG2 GLN 62 OK 88 91 100 97 2.3-5.3 10177/10131=71, 9852=44...(12) QB ALA 60 + HG3 GLN 62 OK 84 92 100 91 3.4-3.9 9852=43, 9852/1.8=40...(11) Violated in 0 structures by 0.00 A. Peak 9829 from cnoeabs.peaks (2.09, 0.93, 20.65 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.69: HB3 GLN 25 + QG2 VAL 63 OK 69 100 70 98 3.1-5.7 1.8/9830=61, ~9873=31...(24) HB2 LEU 26 - QG2 VAL 63 poor 16 81 20 - 3.2-5.4 HB3 GLN 62 - QG2 VAL 63 far 0 71 0 - 5.1-6.7 HB VAL 53 - QG2 VAL 63 far 0 100 0 - 8.1-10.3 HB3 LYS 61 - QG2 VAL 63 far 0 83 0 - 9.1-9.5 HB3 LYS 36 - QG2 VAL 63 far 0 100 0 - 9.4-11.0 Violated in 20 structures by 0.78 A. Peak 9830 from cnoeabs.peaks (2.18, 0.93, 20.65 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.72: HB2 GLN 25 + QG2 VAL 63 OK 72 85 85 100 2.2-4.7 1.8/9829=77, 9873/2.1=58...(28) HB3 PRO 57 - QG2 VAL 63 far 0 100 0 - 4.6-7.0 HG LEU 29 - QG2 VAL 63 far 0 63 0 - 4.6-6.8 Violated in 5 structures by 0.22 A. Peak 9831 from cnoeabs.peaks (4.16, 0.93, 20.65 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.93: HA LEU 64 + QG2 VAL 63 OK 93 93 100 100 3.4-3.9 3.0/8352=94, 9875/2.1=93...(13) Violated in 0 structures by 0.00 A. Peak 9832 from cnoeabs.peaks (7.81, 0.91, 21.64 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.84: H LEU 26 + QG1 VAL 63 OK 84 89 95 100 2.5-5.6 8367/2.1=81...(17) H TYR 27 - QG1 VAL 63 far 10 97 10 - 4.9-6.9 H TRP 17 - QG1 VAL 63 far 3 63 5 - 4.9-12.4 H SER 44 - QG1 VAL 53 far 0 63 0 - 6.2-8.7 H LEU 26 - QG1 VAL 53 far 0 52 0 - 7.7-10.0 H TYR 27 - QG1 VAL 53 far 0 60 0 - 9.0-11.6 Violated in 4 structures by 0.09 A. Peak 9834 from cnoeabs.peaks (7.94, 0.93, 20.65 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 9835 from cnoeabs.peaks (6.88, 0.93, 20.65 ppm; 4.55 A): 2 out of 7 assignments used, quality = 0.58: HZ PHE 23 + QG2 VAL 63 OK 41 100 45 91 3.8-9.6 ~10635=53, 9813/8351=51...(9) HE21 GLN 25 + QG2 VAL 63 OK 29 97 30 100 2.6-6.9 4.4/9829=66, 9836/2.1=64...(16) HE21 GLN 22 - QG2 VAL 63 far 4 87 5 - 4.4-12.2 H LEU 29 - QG2 VAL 63 far 0 63 0 - 6.1-7.7 HD2 HIS 14 - QG2 VAL 63 far 0 92 0 - 6.1-13.8 HE21 GLN 62 - QG2 VAL 63 far 0 71 0 - 6.5-7.7 HE21 GLN 111 - QG2 VAL 63 far 0 100 0 - 7.0-10.0 Violated in 14 structures by 0.51 A. Peak 9836 from cnoeabs.peaks (6.89, 0.91, 21.64 ppm; 4.04 A): 2 out of 12 assignments used, quality = 0.87: HE21 GLN 25 + QG1 VAL 63 OK 83 100 85 98 1.8-5.3 4.4/9873=47, 3.5/8361=36...(17) HZ PHE 23 + QG1 VAL 63 OK 21 96 25 87 3.7-11.7 9813/8350=52...(8) HZ PHE 23 - QG1 VAL 53 far 6 58 10 - 3.0-11.3 HD2 HIS 14 - QG1 VAL 63 far 5 100 5 - 4.1-13.1 HE21 GLN 22 - QG1 VAL 63 far 0 99 0 - 5.0-11.2 HD2 HIS 14 - QG1 VAL 53 far 0 64 0 - 5.5-19.3 HE21 GLN 111 - QG1 VAL 53 far 0 63 0 - 5.7-9.9 HE21 GLN 22 - QG1 VAL 53 far 0 62 0 - 6.0-15.6 H LEU 29 - QG1 VAL 63 far 0 87 0 - 6.5-8.2 HE22 GLN 47 - QG1 VAL 53 far 0 57 0 - 7.5-10.5 HE21 GLN 111 - QG1 VAL 63 far 0 99 0 - 8.9-11.6 HE21 GLN 25 - QG1 VAL 53 far 0 65 0 - 9.9-14.5 Violated in 12 structures by 0.26 A. Peak 9838 from cnoeabs.peaks (0.77, 4.17, 53.78 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.59: QD2 LEU 95 + HA LEU 64 OK 59 97 70 87 3.4-5.9 9853/6622=70...(6) QD1 LEU 108 - HA LEU 64 far 0 81 0 - 6.0-8.2 QD1 LEU 72 - HA LEU 64 far 0 97 0 - 8.4-11.8 QD2 LEU 72 - HA LEU 64 far 0 99 0 - 8.6-10.9 QG2 VAL 73 - HA LEU 64 far 0 96 0 - 9.0-10.0 Violated in 11 structures by 0.50 A. Peak 9839 from cnoeabs.peaks (3.07, 0.64, 24.26 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.98: HA2 GLY 78 + QD1 LEU 126 OK 98 98 100 100 1.9-3.8 1.8/10253=88, 8704=85...(20) HA TYR 119 - QD1 LEU 126 far 0 97 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 9840 from cnoeabs.peaks (4.01, 0.63, 25.34 ppm; 5.02 A): 3 out of 7 assignments used, quality = 0.99: HA VAL 63 + QD2 LEU 64 OK 94 96 100 99 4.8-5.8 3.6/9845=72, ~8353=57...(11) HB THR 107 + QD2 LEU 64 OK 85 100 85 100 5.2-6.1 2.1/10916=99...(13) HA LEU 69 + QD2 LEU 64 OK 32 90 35 100 5.5-6.2 3.9/8478=81...(10) HA MET 113 - QD2 LEU 64 far 0 92 0 - 7.4-8.6 HA LYS 114 - QD2 LEU 64 far 0 92 0 - 7.7-8.7 HB2 SER 103 - QD2 LEU 64 far 0 100 0 - 8.8-10.7 HA GLN 25 - QD2 LEU 64 far 0 60 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 9841 from cnoeabs.peaks (3.71, 0.63, 25.34 ppm; 5.39 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 108 + QD2 LEU 64 OK 98 98 100 100 2.8-3.8 11017=95, 10224/8478=78...(16) HA THR 107 + QD2 LEU 64 OK 45 100 45 99 5.8-6.9 3.2/10916=94...(13) HA ILE 91 - QD2 LEU 64 far 0 97 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 9842 from cnoeabs.peaks (3.81, 0.63, 25.34 ppm; 6.11 A): 1 out of 5 assignments used, quality = 0.97: HA LEU 66 + QD2 LEU 64 OK 97 97 100 100 3.6-3.9 8462/8478=93, 11154=93...(12) HA ALA 104 - QD2 LEU 64 poor 17 68 25 - 6.3-7.9 HA THR 110 - QD2 LEU 64 far 10 100 10 - 6.9-8.1 HA MET 68 - QD2 LEU 64 far 0 63 0 - 8.1-8.7 HD2 PRO 118 - QD2 LEU 64 far 0 92 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 9844 from cnoeabs.peaks (2.78, 0.63, 25.34 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 111 + QD2 LEU 64 OK 99 99 100 100 1.9-4.4 1.8/8373=100...(18) HE2 LYS 114 - QD2 LEU 64 far 7 65 10 - 5.7-9.3 Violated in 0 structures by 0.00 A. Peak 9845 from cnoeabs.peaks (8.29, 0.63, 25.34 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: H LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.2-4.0 3.0/1841=74, 3.8/1843=69...(17) H VAL 71 - QD2 LEU 64 far 0 99 0 - 8.1-8.7 H THR 99 - QD2 LEU 64 far 0 78 0 - 8.5-14.2 H GLN 25 - QD2 LEU 64 far 0 89 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 9847 from cnoeabs.peaks (7.65, 0.63, 25.34 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.95: H LEU 66 + QD2 LEU 64 OK 95 96 100 99 4.4-4.9 2.8/11154=87...(7) H LEU 97 - QD2 LEU 64 far 0 100 0 - 6.8-8.6 H LYS 93 - QD2 LEU 64 far 0 60 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 9848 from cnoeabs.peaks (7.32, 0.63, 25.34 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.91: QD TYR 115 + QD2 LEU 64 OK 91 98 100 92 4.2-5.6 2.2/9884=75...(10) H ARG 109 - QD2 LEU 64 far 0 60 0 - 5.9-6.8 H PHE 67 - QD2 LEU 64 far 0 73 0 - 6.3-6.6 Violated in 6 structures by 0.07 A. Peak 9849 from cnoeabs.peaks (8.53, 0.63, 25.34 ppm; 6.49 A): 2 out of 2 assignments used, quality = 1.00: H GLN 111 + QD2 LEU 64 OK 100 100 100 100 4.4-5.5 2.9/11244=96...(13) H LEU 108 + QD2 LEU 64 OK 93 93 100 100 4.9-5.6 2.8/8369=99...(12) Violated in 0 structures by 0.00 A. Peak 9850 from cnoeabs.peaks (7.67, 1.14, 27.00 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.60: H LEU 66 + HG LEU 64 OK 60 60 100 100 3.0-3.7 4.5/9857=81, 3.6/8386=78...(11) H LEU 97 - HG LEU 64 far 0 90 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 9851 from cnoeabs.peaks (8.29, 1.14, 27.00 ppm; 5.17 A): 1 out of 4 assignments used, quality = 1.00: H LEU 64 + HG LEU 64 OK 100 100 100 100 3.1-4.0 5.2=99, 9845/2.1=93...(13) H VAL 71 - HG LEU 64 far 0 99 0 - 8.8-9.7 H GLN 25 - HG LEU 64 far 0 90 0 - 9.8-11.8 H LEU 39 - HD2 LYS 123 far 0 41 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 9852 from cnoeabs.peaks (9.21, 1.14, 27.00 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.89: H ASP 65 + HG LEU 64 OK 89 89 100 100 3.1-3.9 3.0/8386=71, 6626/2.1=68...(13) H TYR 112 - HG LEU 64 far 0 87 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 9855 from cnoeabs.peaks (6.79, 3.82, 56.99 ppm; 6.09 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 112 + HA LEU 66 OK 93 98 100 95 5.4-6.5 9397/9372=83...(3) QD PHE 67 + HA LEU 66 OK 55 60 100 91 6.5-6.7 6656/3.6=59, 4.8/6663=40...(6) Violated in 0 structures by 0.00 A. Peak 9856 from cnoeabs.peaks (1.00, 0.57, 21.20 ppm; 2.75 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD1 LEU 66 OK 98 100 100 98 1.9-3.4 2.1/9393=44...(33) QD2 LEU 69 + QD1 LEU 66 OK 90 100 100 90 2.4-3.0 8478=51, 8462/1907=25...(17) QD1 LEU 116 + QD1 LEU 66 OK 90 92 100 98 1.8-2.7 9393=50, 2.1/9865=24...(30) HB2 LEU 39 - QD1 LEU 66 far 0 73 0 - 6.4-7.7 QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 9857 from cnoeabs.peaks (1.14, 0.57, 21.20 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.75: HG LEU 64 + QD1 LEU 66 OK 75 100 100 75 1.9-3.5 2.1/9864=37...(9) QD1 LEU 69 - QD1 LEU 66 far 0 65 0 - 4.4-4.9 QG2 THR 92 - QD1 LEU 66 far 0 92 0 - 7.3-8.4 QG2 THR 18 - QD1 LEU 66 far 0 100 0 - 8.6-17.5 HB2 LEU 72 - QD1 LEU 66 far 0 65 0 - 9.5-10.3 QB ALA 105 - QD1 LEU 66 far 0 81 0 - 10.0-10.7 Violated in 3 structures by 0.02 A. Peak 9858 from cnoeabs.peaks (2.69, 0.57, 21.20 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB3 TYR 115 + QD1 LEU 66 OK 100 100 100 100 2.3-4.6 1.8/9898=82, 10218=62...(24) HB2 PHE 43 - QD1 LEU 66 far 0 100 0 - 7.8-9.1 Violated in 3 structures by 0.02 A. Peak 9859 from cnoeabs.peaks (0.32, 0.57, 21.20 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 42 + QD1 LEU 66 OK 95 97 100 97 2.5-4.2 8405/2.1=70, 8154/3.1=37...(15) QD1 ILE 91 - QD1 LEU 66 far 0 100 0 - 8.2-9.0 HG2 LYS 123 - QD1 LEU 66 far 0 78 0 - 9.8-13.3 Violated in 6 structures by 0.03 A. Peak 9860 from cnoeabs.peaks (2.95, 0.57, 21.20 ppm; 4.55 A): 1 out of 6 assignments used, quality = 1.00: HB2 TYR 115 + QD1 LEU 66 OK 100 100 100 100 2.3-4.5 1.8/9897=86, 9367=81...(26) HB3 PHE 67 - QD1 LEU 66 far 0 100 0 - 6.4-6.9 HA VAL 71 - QD1 LEU 66 far 0 85 0 - 8.9-9.8 HB2 ASP 30 - QD1 LEU 66 far 0 71 0 - 9.6-12.7 HB2 HIS 14 - QD1 LEU 66 far 0 63 0 - 9.6-16.9 HB3 TYR 27 - QD1 LEU 66 far 0 90 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 9861 from cnoeabs.peaks (0.88, 0.67, 24.82 ppm; 3.11 A): 2 out of 8 assignments used, quality = 0.74: QG2 ILE 56 + QD2 LEU 66 OK 65 93 80 86 2.6-4.9 9683/2.1=31, 3.2/8400=24...(19) QG1 VAL 53 + QD2 LEU 66 OK 27 68 70 57 2.6-4.4 2.1/9862=17...(11) QD1 LEU 64 - QD2 LEU 66 far 8 83 10 - 3.2-5.6 HB3 LEU 42 - QD2 LEU 66 far 0 97 0 - 4.4-7.0 QG1 VAL 63 - QD2 LEU 66 far 0 65 0 - 5.5-7.9 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 5.5-11.6 QD1 ILE 101 - QD2 LEU 66 far 0 99 0 - 9.2-13.1 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 9.8-12.4 Violated in 12 structures by 0.17 A. Peak 9862 from cnoeabs.peaks (1.05, 0.67, 24.82 ppm; 3.12 A): 2 out of 6 assignments used, quality = 0.83: QD2 LEU 26 + QD2 LEU 66 OK 77 78 100 98 1.9-3.9 11466/2.1=34...(25) QG2 VAL 53 + QD2 LEU 66 OK 27 100 40 68 3.3-5.1 9848/11522=21...(12) HB2 LEU 116 - QD2 LEU 66 far 0 89 0 - 5.1-7.4 HG3 LYS 114 - QD2 LEU 66 far 0 100 0 - 6.8-8.7 HG2 ARG 35 - QD2 LEU 66 far 0 89 0 - 7.0-10.3 QG2 THR 110 - QD2 LEU 66 far 0 78 0 - 8.0-9.3 Violated in 15 structures by 0.13 A. Peak 9863 from cnoeabs.peaks (1.19, 0.67, 24.82 ppm; 3.55 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 26 + QD2 LEU 66 OK 97 97 100 100 1.8-3.5 2.1/9862=57...(28) HG13 ILE 56 + QD2 LEU 66 OK 30 97 35 90 3.4-6.0 3.2/9901=52, 3.8/8400=30...(12) HG12 ILE 56 + QD2 LEU 66 OK 30 96 35 90 2.1-5.9 3.2/9901=52, 3.8/8400=30...(12) QD1 LEU 69 - QD2 LEU 66 far 0 76 0 - 5.0-6.9 HB3 LEU 108 - QD2 LEU 66 far 0 100 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 9864 from cnoeabs.peaks (0.87, 0.57, 21.20 ppm; 3.30 A): 2 out of 7 assignments used, quality = 0.94: QD1 LEU 64 + QD1 LEU 66 OK 84 97 100 86 2.2-3.4 2.1/9857=64...(13) QG2 ILE 56 + QD1 LEU 66 OK 63 100 65 97 2.7-5.5 9901/2.1=59, 9683=51...(21) QD1 LEU 97 - QD1 LEU 66 far 0 97 0 - 5.5-9.6 HB3 LEU 42 - QD1 LEU 66 far 0 100 0 - 5.6-7.3 QD2 LEU 97 - QD1 LEU 66 far 0 76 0 - 6.5-10.0 QD1 ILE 101 - QD1 LEU 66 far 0 90 0 - 8.1-11.9 QG2 ILE 101 - QD1 LEU 66 far 0 95 0 - 8.8-10.5 Violated in 2 structures by 0.00 A. Peak 9865 from cnoeabs.peaks (1.41, 0.57, 21.20 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 116 + QD1 LEU 66 OK 99 100 100 100 1.9-3.3 2.1/9393=70, 2.1/9856=30...(27) HB2 LEU 69 + QD1 LEU 66 OK 69 73 100 94 3.2-4.2 1.8/9890=49, 3.2/8478=44...(14) HD2 LYS 114 - QD1 LEU 66 far 0 100 0 - 6.7-8.3 HB2 ARG 35 - QD1 LEU 66 far 0 100 0 - 9.0-10.7 HB2 ARG 109 - QD1 LEU 66 far 0 65 0 - 9.1-10.5 HG12 ILE 91 - QD1 LEU 66 far 0 87 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 9866 from cnoeabs.peaks (7.17, 0.57, 21.20 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.95: QE TYR 115 + QD1 LEU 66 OK 95 95 100 100 2.0-4.3 4.5/9898=72, 4.5/9897=71...(24) HE3 TRP 88 - QD1 LEU 66 far 0 60 0 - 7.9-9.4 QD TYR 117 - QD1 LEU 66 far 0 68 0 - 7.9-9.0 QD TYR 27 - QD1 LEU 66 far 0 57 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 9868 from cnoeabs.peaks (6.95, 4.19, 58.85 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.94: QD PHE 38 + HA PHE 67 OK 94 97 100 98 2.3-4.2 2.2/8396=73, 9867/2.8=63...(11) QD TYR 112 - HA PHE 67 far 0 76 0 - 7.2-8.0 QD PHE 23 - HA PHE 67 far 0 93 0 - 9.8-14.3 Violated in 2 structures by 0.01 A. Peak 9869 from cnoeabs.peaks (1.15, 4.19, 58.85 ppm; 6.29 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 69 + HA PHE 67 OK 90 90 100 99 6.5-7.0 6708/6700=77...(10) QD1 LEU 26 + HA PHE 67 OK 60 60 100 99 5.2-6.4 ~11233=81, ~10557=52...(14) HG LEU 64 - HA PHE 67 far 0 96 0 - 7.7-8.2 HB2 LEU 72 - HA PHE 67 far 0 90 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9870 from cnoeabs.peaks (9.65, 2.43, 32.01 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 9871 from cnoeabs.peaks (9.67, 2.54, 31.81 ppm; 5.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 9872 from cnoeabs.peaks (9.66, 1.91, 15.10 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 9873 from cnoeabs.peaks (7.30, 2.54, 31.81 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.87: H PHE 67 + HG3 MET 68 OK 81 96 85 100 5.5-6.3 6664/1983=82...(11) H ASP 30 + HG3 MET 68 OK 31 100 60 52 4.7-7.4 6135/11531=34...(3) H ARG 35 - HG3 MET 68 far 0 99 0 - 9.3-11.4 Violated in 18 structures by 0.12 A. Peak 9874 from cnoeabs.peaks (8.58, 3.84, 55.33 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: H LEU 72 + HA MET 68 OK 99 99 100 100 3.5-4.1 2097/8506=77...(17) Violated in 0 structures by 0.00 A. Peak 9875 from cnoeabs.peaks (9.18, 1.17, 23.77 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.96: H ASP 65 + QD1 LEU 69 OK 91 96 100 95 4.0-5.2 6626/11376=67...(13) H TYR 112 + QD1 LEU 69 OK 58 97 60 100 5.0-6.3 2.9/10993=76...(15) Violated in 0 structures by 0.00 A. Peak 9876 from cnoeabs.peaks (8.55, 1.17, 23.77 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.84: H LEU 72 + QD1 LEU 69 OK 84 85 100 99 4.9-5.1 3.0/9922=61...(15) H GLN 111 - QD1 LEU 69 far 0 83 0 - 5.9-7.8 Violated in 20 structures by 0.47 A. Peak 9877 from cnoeabs.peaks (8.52, 1.01, 26.03 ppm; 6.03 A): 2 out of 3 assignments used, quality = 1.00: H LEU 108 + QD2 LEU 69 OK 99 100 100 100 4.8-5.4 2.8/10224=96...(8) H GLN 111 + QD2 LEU 69 OK 92 95 100 97 4.5-5.8 3.3/9919=77, 3.9/2047=40...(9) H VAL 80 - QD2 LEU 69 far 0 71 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 9878 from cnoeabs.peaks (9.19, 1.01, 26.03 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: H TYR 112 + QD2 LEU 69 OK 100 100 100 100 3.1-3.9 9297=71, 7368/8459=59...(18) H ASP 65 + QD2 LEU 69 OK 88 100 100 88 4.5-5.4 6626/8478=67...(7) Violated in 0 structures by 0.00 A. Peak 9879 from cnoeabs.peaks (7.48, 1.90, 41.39 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + HB3 LEU 69 OK 99 99 100 100 2.1-3.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 9880 from cnoeabs.peaks (7.23, 1.17, 23.77 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.62: HE3 TRP 88 + QD1 LEU 69 OK 62 63 100 99 3.4-4.0 2.5/8458=83, 4.3/9888=50...(13) Violated in 0 structures by 0.00 A. Peak 9881 from cnoeabs.peaks (7.35, 1.16, 24.82 ppm; 6.32 A): 2 out of 4 assignments used, quality = 0.98: H GLY 77 + HG2 LYS 76 OK 97 97 100 100 4.0-4.8 3.6/2242=99...(15) QD PHE 43 + QD1 LEU 26 OK 53 57 95 97 3.9-7.5 ~10881=91, ~11219=31...(8) H ASP 41 - QD1 LEU 26 far 1 28 5 - 7.1-10.8 H GLU 81 - HG2 LYS 76 far 0 85 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 9882 from cnoeabs.peaks (7.64, 1.16, 24.82 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.96: H VAL 82 + HG2 LYS 76 OK 92 97 95 100 5.9-7.8 3.2/11055=100, ~11568=95...(24) H LEU 66 + QD1 LEU 26 OK 57 57 100 100 1.8-3.2 11443/2.1=100...(20) H LYS 93 - HG2 LYS 76 far 0 81 0 - 8.5-10.3 H LEU 97 - QD1 LEU 26 far 0 54 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 9883 from cnoeabs.peaks (7.52, 1.17, 23.77 ppm; 4.52 A): 3 out of 5 assignments used, quality = 0.93: H TYR 70 + QD1 LEU 69 OK 65 65 100 100 4.4-4.5 3.6/2037=78, 4.0/6694=63...(17) H ILE 91 + QD1 LEU 69 OK 60 95 65 98 5.0-5.8 7059/9895=61...(9) H LEU 95 + QD1 LEU 69 OK 48 81 65 92 4.7-5.9 3.0/9063=50, 4.8/9074=30...(12) H TRP 88 - QD1 LEU 69 far 0 83 0 - 7.1-8.2 HE22 GLN 25 - QD1 LEU 69 far 0 89 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 9884 from cnoeabs.peaks (8.00, 1.17, 23.77 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H VAL 73 + QD1 LEU 69 OK 100 100 100 100 4.3-5.2 2179/8595=96...(16) H ALA 104 - QD1 LEU 69 far 0 100 0 - 8.7-10.1 Violated in 5 structures by 0.06 A. Peak 9886 from cnoeabs.peaks (6.82, 1.01, 26.03 ppm; 5.36 A): 1 out of 3 assignments used, quality = 0.65: HZ2 TRP 88 + QD2 LEU 69 OK 65 99 70 95 5.8-6.6 ~9888=63, 8940/2.1=47...(7) QD PHE 67 - QD2 LEU 69 far 0 100 0 - 7.4-7.7 H LYS 76 - QD2 LEU 69 far 0 71 0 - 9.6-10.2 Violated in 20 structures by 0.79 A. Peak 9887 from cnoeabs.peaks (7.48, 1.01, 26.03 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.99: H TYR 70 + QD2 LEU 69 OK 99 99 100 100 4.2-4.5 4.8=100 HD1 TRP 88 - QD2 LEU 69 far 0 100 0 - 8.3-9.4 HE22 GLN 25 - QD2 LEU 69 far 0 90 0 - 8.4-13.1 HE22 GLN 62 - QD2 LEU 69 far 0 97 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 9888 from cnoeabs.peaks (6.43, 1.17, 23.77 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: HH2 TRP 88 + QD1 LEU 69 OK 94 100 95 100 4.2-5.7 2.4/8458=83...(11) Violated in 17 structures by 0.42 A. Peak 9890 from cnoeabs.peaks (4.08, 1.16, 24.82 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.85: HA GLU 90 + HG2 LYS 76 OK 74 98 80 94 6.2-8.0 10075/8979=65...(7) HA LEU 26 + QD1 LEU 26 OK 41 41 100 100 2.2-3.7 4.0=100 HA LYS 24 - QD1 LEU 26 poor 15 29 100 51 6.2-7.3 11347/4.8=25, 244/3.2=23...(4) HA VAL 53 - QD1 LEU 26 far 7 47 15 - 7.2-11.1 HA PRO 52 - QD1 LEU 26 far 0 40 0 - 9.3-13.3 HA LYS 34 - QD1 LEU 26 far 0 44 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 9892 from cnoeabs.peaks (2.10, 1.17, 23.77 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.51: HB VAL 73 + QD1 LEU 69 OK 51 85 60 100 4.7-5.4 2.1/8595=99, 2.1/9936=59...(24) HG2 GLN 111 - QD1 LEU 69 far 0 60 0 - 5.9-8.0 HB2 GLU 75 - QD1 LEU 69 far 0 81 0 - 8.1-9.9 HB2 LEU 26 - QD1 LEU 69 far 0 65 0 - 9.5-10.8 Violated in 20 structures by 0.85 A. Peak 9893 from cnoeabs.peaks (1.67, 1.17, 23.77 ppm; 3.39 A): 1 out of 11 assignments used, quality = 0.84: HB2 MET 68 + QD1 LEU 69 OK 84 99 95 90 3.9-5.2 6685/6694=36...(16) HG LEU 97 - QD1 LEU 69 poor 20 93 50 42 3.3-6.6 2.1/9130=11, 3161/9074=7...(10) HB2 LEU 95 - QD1 LEU 69 far 15 100 15 - 4.1-5.6 HB VAL 71 - QD1 LEU 69 far 0 100 0 - 5.9-6.2 HB2 PRO 57 - QD1 LEU 69 far 0 83 0 - 6.4-9.0 HG LEU 26 - QD1 LEU 69 far 0 85 0 - 7.6-9.7 HD3 LYS 93 - QD1 LEU 69 far 0 85 0 - 7.8-10.7 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 8.0-10.2 HD2 LYS 93 - QD1 LEU 69 far 0 99 0 - 8.2-10.2 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.9-10.2 HG2 ARG 124 - QD1 LEU 69 far 0 99 0 - 9.9-13.1 Violated in 20 structures by 0.71 A. Peak 9894 from cnoeabs.peaks (0.94, 1.17, 23.77 ppm; 2.70 A): 2 out of 8 assignments used, quality = 0.98: QG2 ILE 91 + QD1 LEU 69 OK 94 98 100 96 1.8-2.0 8971=48, 11533/2037=27...(23) HB2 LEU 108 + QD1 LEU 69 OK 61 99 80 77 2.0-4.9 3479=19, 3.2/8473=17...(19) HB2 LEU 64 - QD1 LEU 69 far 0 89 0 - 3.7-4.7 QD1 LEU 29 - QD1 LEU 69 far 0 68 0 - 5.3-6.5 QD2 LEU 29 - QD1 LEU 69 far 0 81 0 - 6.0-8.4 QG2 VAL 63 - QD1 LEU 69 far 0 98 0 - 6.6-7.2 QG1 VAL 63 - QD1 LEU 69 far 0 60 0 - 7.7-8.8 HG3 ARG 35 - QD1 LEU 69 far 0 71 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 9895 from cnoeabs.peaks (0.32, 1.17, 23.77 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + QD1 LEU 69 OK 100 100 100 100 4.2-4.5 8593/8595=82...(17) QD2 LEU 42 - QD1 LEU 69 far 0 97 0 - 7.1-7.9 Violated in 20 structures by 0.34 A. Peak 9898 from cnoeabs.peaks (0.60, 6.70, 117.94 ppm; 5.58 A): 2 out of 5 assignments used, quality = 0.50: QG1 VAL 71 + QE TYR 70 OK 31 92 40 85 4.2-8.3 4693/2.2=46, 9907/6.3=37...(5) QD1 LEU 66 + QE TYR 70 OK 27 81 60 55 5.2-8.6 8482/6.3=39, 4693/2.2=25 QD2 LEU 79 - QE TYR 70 lone 3 78 80 4 4.5-10.2 4693/2.2=3 QD1 LEU 132 - QE TYR 70 far 0 97 0 - 7.2-12.7 QD1 ILE 56 - QE TYR 70 far 0 100 0 - 8.9-13.0 Violated in 16 structures by 0.18 A. Peak 9899 from cnoeabs.peaks (0.75, 1.67, 31.76 ppm; 4.04 A): 2 out of 13 assignments used, quality = 1.00: QD1 LEU 72 + HB VAL 71 OK 100 100 100 100 3.9-4.6 10171/2.1=78...(23) QD2 LEU 72 + HB VAL 71 OK 99 99 100 100 2.3-4.1 8516/2.1=83...(20) QD2 LEU 95 - HB VAL 71 poor 8 73 30 37 4.6-6.4 8424/1993=15...(7) QD2 LEU 108 - HB2 PRO 57 far 2 47 5 - 4.5-8.6 QG2 VAL 73 - HB VAL 71 far 0 100 0 - 5.9-6.2 QD2 LEU 95 - HB2 PRO 57 far 0 45 0 - 6.9-10.4 QD1 LEU 108 - HB2 PRO 57 far 0 69 0 - 7.1-10.3 QD2 LEU 108 - HB VAL 71 far 0 76 0 - 8.1-9.2 QD1 LEU 108 - HB VAL 71 far 0 99 0 - 8.3-10.4 QD1 LEU 79 - HB VAL 71 far 0 63 0 - 9.2-12.1 QD1 LEU 79 - HB2 PRO 57 far 0 38 0 - 9.4-12.9 QG2 VAL 73 - HB2 PRO 57 far 0 71 0 - 9.6-11.9 QD1 LEU 108 - HB2 ARG 145 far 0 55 0 - 9.8-22.7 Violated in 0 structures by 0.00 A. Peak 9900 from cnoeabs.peaks (1.78, 0.24, 22.24 ppm; 3.63 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 72 - QG2 VAL 71 far 0 100 0 - 4.7-6.8 HB3 LEU 72 - QG2 VAL 71 far 0 60 0 - 5.3-5.6 HD3 LYS 34 - QG2 VAL 71 far 0 95 0 - 5.6-9.4 HB3 ARG 35 - QG2 VAL 71 far 0 96 0 - 5.7-7.9 HG LEU 95 - QG2 VAL 71 far 0 81 0 - 6.0-8.8 HG LEU 39 - QG2 VAL 71 far 0 99 0 - 6.2-7.5 HD2 LYS 34 - QG2 VAL 71 far 0 95 0 - 6.9-9.7 HB2 ARG 124 - QG2 VAL 71 far 0 78 0 - 8.2-10.8 Violated in 20 structures by 1.06 A. Peak 9901 from cnoeabs.peaks (1.78, 0.58, 20.44 ppm; 3.67 A): 1 out of 8 assignments used, quality = 0.67: HB3 LEU 72 + QG1 VAL 71 OK 67 71 95 100 4.3-4.7 3.4/2103=53...(35) HG LEU 72 - QG1 VAL 71 far 5 100 5 - 3.3-5.3 HG LEU 95 - QG1 VAL 71 far 0 71 0 - 6.2-8.6 HD3 LYS 34 - QG1 VAL 71 far 0 98 0 - 6.6-10.7 HB3 ARG 35 - QG1 VAL 71 far 0 90 0 - 7.9-10.1 HD2 LYS 34 - QG1 VAL 71 far 0 98 0 - 8.0-11.2 HG LEU 39 - QG1 VAL 71 far 0 97 0 - 8.7-10.0 HB2 ARG 124 - QG1 VAL 71 far 0 87 0 - 9.0-11.0 Violated in 20 structures by 0.76 A. Peak 9904 from cnoeabs.peaks (7.29, 0.24, 22.24 ppm; 5.49 A): 1 out of 4 assignments used, quality = 1.00: H PHE 67 + QG2 VAL 71 OK 100 100 100 100 5.4-5.7 2.8/8507=83...(15) H ASP 30 - QG2 VAL 71 far 8 83 10 - 6.2-8.9 H ARG 35 - QG2 VAL 71 far 8 76 10 - 6.3-8.1 QD TYR 115 - QG2 VAL 71 far 0 87 0 - 9.9-11.1 Violated in 17 structures by 0.10 A. Peak 9905 from cnoeabs.peaks (8.00, 0.24, 22.24 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG2 VAL 71 OK 99 99 100 100 4.9-5.6 3.0/2097=90...(18) Violated in 18 structures by 0.39 A. Peak 9906 from cnoeabs.peaks (8.00, 0.58, 20.44 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG1 VAL 71 OK 99 99 100 100 4.3-5.0 3.0/2103=98, 9905/2.1=93...(22) Violated in 0 structures by 0.00 A. Peak 9907 from cnoeabs.peaks (7.50, 0.58, 20.44 ppm; 5.44 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QG1 VAL 71 OK 100 100 100 100 5.9-6.0 8483/2.1=97...(11) Violated in 20 structures by 0.52 A. Peak 9908 from cnoeabs.peaks (7.99, 1.81, 42.88 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.98: H VAL 73 + HB3 LEU 72 OK 98 98 100 100 2.4-3.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 9909 from cnoeabs.peaks (8.00, 1.17, 42.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + HB2 LEU 72 OK 100 100 100 100 2.9-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 9910 from cnoeabs.peaks (1.90, 0.76, 26.47 ppm; 3.34 A): 1 out of 16 assignments used, quality = 0.95: QE MET 68 + QD1 LEU 72 OK 95 97 100 98 2.4-3.7 8424/2.1=52...(17) HB ILE 101 - QD1 LEU 108 far 0 88 0 - 4.6-6.3 HB2 MET 59 - QD1 LEU 108 far 0 63 0 - 5.1-7.5 HB3 GLN 111 - QD1 LEU 108 far 0 89 0 - 5.2-6.5 HB3 ARG 89 - QD1 LEU 108 far 0 88 0 - 5.4-7.3 HB3 LYS 93 - QD1 LEU 72 far 0 99 0 - 5.5-7.0 HB3 LEU 69 - QD1 LEU 108 far 0 85 0 - 6.0-7.2 HG13 ILE 83 - QD1 LEU 108 far 0 73 0 - 6.1-8.0 HB3 LEU 69 - QD1 LEU 72 far 0 99 0 - 6.3-8.3 QE MET 68 - QD1 LEU 108 far 0 84 0 - 6.4-8.8 HB3 LYS 93 - QD1 LEU 108 far 0 87 0 - 6.5-7.3 HB2 LYS 86 - QD1 LEU 108 far 0 70 0 - 7.1-10.3 HB3 ARG 89 - QD1 LEU 72 far 0 100 0 - 8.5-10.3 HB2 GLN 62 - QD1 LEU 108 far 0 47 0 - 8.8-12.2 HB2 ARG 144 - QD1 LEU 108 far 0 57 0 - 9.7-20.7 HB2 MET 59 - QD1 LEU 72 far 0 78 0 - 10.0-13.3 Violated in 18 structures by 0.23 A. Peak 9911 from cnoeabs.peaks (2.41, 0.76, 26.47 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.54: HB ILE 91 + QD1 LEU 108 OK 54 54 100 99 2.3-3.6 3.0/10173=50...(19) HG2 MET 59 - QD1 LEU 108 poor 11 45 25 - 3.9-7.4 HB ILE 91 - QD1 LEU 72 far 3 68 5 - 4.1-6.4 HG3 MET 59 - QD1 LEU 108 far 0 54 0 - 4.8-6.9 HG2 MET 68 - QD1 LEU 72 far 0 89 0 - 5.5-7.6 HG2 MET 68 - QD1 LEU 108 far 0 73 0 - 8.1-10.7 HG3 MET 59 - QD1 LEU 72 far 0 68 0 - 8.9-14.2 HG2 MET 59 - QD1 LEU 72 far 0 57 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 9912 from cnoeabs.peaks (2.54, 0.76, 26.47 ppm; 3.89 A): 0 out of 3 assignments used, quality = 0.00: HG3 MET 68 - QD1 LEU 72 far 5 100 5 - 4.5-7.5 HG3 MET 68 - QD1 LEU 108 far 0 89 0 - 7.3-10.0 HB2 ASP 16 - QD1 LEU 108 far 0 77 0 - 9.4-19.5 Violated in 20 structures by 2.95 A. Peak 9913 from cnoeabs.peaks (7.53, 0.76, 26.47 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.35: H ILE 91 + QD1 LEU 108 OK 35 89 40 99 4.3-5.3 8959=75, 4.0/9911=39...(14) H ILE 91 - QD1 LEU 72 far 5 100 5 - 4.2-5.8 H LEU 95 - QD1 LEU 72 far 5 99 5 - 3.0-6.4 H TRP 88 - QD1 LEU 108 far 0 88 0 - 4.7-6.8 H LEU 95 - QD1 LEU 108 far 0 87 0 - 5.1-7.3 H LYS 86 - QD1 LEU 108 far 0 61 0 - 7.8-9.9 H TRP 88 - QD1 LEU 72 far 0 100 0 - 8.2-9.0 Violated in 20 structures by 1.12 A. Peak 9914 from cnoeabs.peaks (7.22, 0.75, 26.39 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.83: HE3 TRP 88 + QD1 LEU 108 OK 83 83 100 100 2.1-3.0 2.5/9916=55...(26) HE3 TRP 88 - QD1 LEU 72 far 0 68 0 - 6.1-8.5 HZ PHE 106 - QD1 LEU 108 far 0 76 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 9915 from cnoeabs.peaks (7.32, 0.75, 26.39 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.81: H ARG 109 + QD1 LEU 108 OK 81 81 100 100 3.2-4.6 4.4/3511=88...(15) H ASP 30 - QD1 LEU 72 far 0 77 0 - 9.3-12.9 QD TYR 115 - QD1 LEU 108 far 0 89 0 - 9.5-10.6 H ARG 109 - QD1 LEU 72 far 0 66 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 9916 from cnoeabs.peaks (6.54, 0.75, 26.39 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.98: HZ3 TRP 88 + QD1 LEU 108 OK 98 98 100 100 3.4-4.3 2.5/9914=78, ~10226=45...(24) HZ3 TRP 88 - QD1 LEU 72 far 0 85 0 - 6.3-8.9 Violated in 1 structures by 0.00 A. Peak 9917 from cnoeabs.peaks (8.22, 3.19, 65.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 74 + HA VAL 73 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 9918 from cnoeabs.peaks (8.33, 3.19, 65.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H GLY 78 + HA VAL 73 OK 95 95 100 100 4.1-4.9 8703/3.2=91, 8692/4.8=88...(16) Violated in 0 structures by 0.00 A. Peak 9919 from cnoeabs.peaks (6.54, 0.11, 19.31 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.95: HZ3 TRP 88 + QG1 VAL 73 OK 95 95 100 100 3.9-4.7 8555/2.1=86, ~8556=64...(16) QE TYR 117 - QG1 VAL 73 far 0 78 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 9920 from cnoeabs.peaks (7.35, 0.11, 19.31 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: H GLY 77 + QG1 VAL 73 OK 99 99 100 100 4.5-4.8 6834/8561=83, 8675=77...(13) H GLU 81 + QG1 VAL 73 OK 74 76 100 98 4.4-4.9 3.4/9921=68...(8) H ARG 109 - QG1 VAL 73 far 0 98 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 9921 from cnoeabs.peaks (7.64, 0.11, 19.31 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: H VAL 82 + QG1 VAL 73 OK 99 99 100 100 3.3-4.0 6896/8585=92...(20) H GLU 122 - QG1 VAL 73 far 0 100 0 - 8.8-9.7 H LYS 93 - QG1 VAL 73 far 0 90 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9922 from cnoeabs.peaks (7.63, 0.76, 23.82 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: H VAL 82 + QG2 VAL 73 OK 100 100 100 100 4.6-5.4 6896/8594=88...(17) H LYS 93 - QG2 VAL 73 far 0 98 0 - 7.7-8.2 H LEU 66 - QG2 VAL 73 far 0 99 0 - 8.3-8.8 H LEU 97 - QG2 VAL 73 far 0 81 0 - 8.9-10.0 Violated in 20 structures by 0.36 A. Peak 9924 from cnoeabs.peaks (7.51, 0.76, 23.82 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.96: H TYR 70 + QG2 VAL 73 OK 85 85 100 100 4.3-4.6 8481=76, 9923/8595=66...(17) H ILE 91 + QG2 VAL 73 OK 76 81 95 99 5.0-5.6 4.5/8593=68...(12) H TRP 88 - QG2 VAL 73 far 0 63 0 - 5.6-7.0 HD1 TRP 88 - QG2 VAL 73 far 0 68 0 - 6.3-7.0 H LEU 95 - QG2 VAL 73 far 0 60 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 9925 from cnoeabs.peaks (8.58, 0.76, 23.82 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H LEU 72 + QG2 VAL 73 OK 99 99 100 100 4.3-4.7 3.0/2179=76...(17) H LYS 85 - QG2 VAL 73 far 0 93 0 - 8.1-8.7 Violated in 20 structures by 0.44 A. Peak 9927 from cnoeabs.peaks (1.51, 2.29, 36.56 ppm; 4.21 A): 3 out of 14 assignments used, quality = 0.99: HG3 LYS 76 + HG3 GLU 75 OK 94 95 100 100 3.6-4.4 2284/2237=50...(26) HD2 LYS 76 + HG3 GLU 75 OK 79 89 90 99 2.5-5.3 2295/2237=41...(24) QB ALA 135 + HG2 GLU 131 OK 21 65 35 91 3.9-6.9 10320/1.8=59...(6) HG3 LYS 76 - HG2 GLU 90 poor 12 33 35 - 3.7-6.7 HD2 LYS 76 - HG2 GLU 90 far 4 30 15 - 4.5-6.5 HG2 LYS 93 - HG2 GLU 90 far 0 33 0 - 5.3-9.4 HG3 LYS 85 - HG2 GLU 90 far 0 38 0 - 5.7-10.1 HB2 LYS 123 - HG2 GLU 120 far 0 80 0 - 6.2-9.8 HB2 GLU 122 - HG2 GLU 120 far 0 79 0 - 7.2-9.5 QB ALA 135 - HG2 GLU 120 far 0 76 0 - 7.8-11.0 HG3 LYS 85 - HG3 GLU 75 far 0 99 0 - 8.8-10.7 QB ALA 135 - HG3 GLU 142 far 0 71 0 - 9.0-12.2 HG3 LYS 85 - HG2 GLU 131 far 0 67 0 - 9.4-14.8 HG2 LYS 93 - HG3 GLU 75 far 0 95 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 9928 from cnoeabs.peaks (2.27, 4.35, 44.31 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.74: HG3 GLU 81 + HA3 GLY 77 OK 74 78 95 100 3.4-6.0 1.8/8768=99, ~8769=75...(16) HG3 GLU 75 - HA3 GLY 77 far 0 73 0 - 7.2-7.8 HG2 GLU 90 - HA3 GLY 77 far 0 99 0 - 9.4-13.3 HG3 GLU 90 - HA3 GLY 77 far 0 99 0 - 9.5-11.6 HG2 GLU 131 - HA3 GLY 77 far 0 98 0 - 9.9-13.8 Violated in 3 structures by 0.10 A. Peak 9930 from cnoeabs.peaks (8.62, 0.78, 22.56 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.86: H LEU 69 + QD2 LEU 95 OK 86 86 100 100 2.6-4.2 8466=87, 6677/8443=42...(19) H LEU 69 - QG2 THR 74 far 0 76 0 - 7.2-7.6 H LEU 69 - QD1 LEU 79 far 0 92 0 - 7.9-11.0 H LEU 69 - QD2 LEU 126 far 0 46 0 - 9.9-13.4 Violated in 3 structures by 0.04 A. Peak 9931 from cnoeabs.peaks (9.19, 0.78, 22.56 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.97: H ASP 65 + QD2 LEU 95 OK 95 96 100 99 1.9-4.2 9853=82, 6630/8730=44...(15) H TYR 112 + QD1 LEU 79 OK 25 100 25 98 4.3-6.7 9298=81, 7377/9316=43...(11) H TYR 112 - QD2 LEU 95 far 0 96 0 - 8.1-9.9 H TYR 112 - QG2 THR 74 far 0 87 0 - 9.2-10.0 H TYR 112 - QD2 LEU 126 far 0 55 0 - 9.9-14.6 Violated in 7 structures by 0.05 A. Peak 9932 from cnoeabs.peaks (9.55, 0.78, 22.56 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 88 + QD1 LEU 79 OK 98 98 100 100 3.8-5.4 2.8/8720=100...(26) HE1 TRP 88 - QG2 THR 74 far 0 84 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9933 from cnoeabs.peaks (7.07, 0.78, 22.56 ppm; 4.16 A): 2 out of 9 assignments used, quality = 0.99: H MET 68 + QD2 LEU 95 OK 96 96 100 100 3.4-4.3 8443=100, 6677/8466=68...(17) QD TYR 70 + QG2 THR 74 OK 73 85 100 86 1.9-3.0 3.1/8480=57, 2.6/2398=25...(9) QD TYR 70 - QD2 LEU 126 far 8 53 15 - 3.8-7.4 QD TYR 70 - QD1 LEU 79 far 0 99 0 - 5.7-8.1 QE PHE 67 - QD2 LEU 95 far 0 84 0 - 6.0-7.6 QD TYR 70 - QD2 LEU 95 far 0 94 0 - 6.4-8.9 QE PHE 67 - QG2 THR 74 far 0 74 0 - 7.2-8.0 H MET 68 - QG2 THR 74 far 0 87 0 - 8.4-8.8 QE PHE 67 - QD2 LEU 126 far 0 45 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 9934 from cnoeabs.peaks (7.34, 0.78, 22.56 ppm; 4.58 A): 3 out of 8 assignments used, quality = 1.00: H GLU 81 + QD1 LEU 79 OK 92 98 95 98 4.5-5.6 8778/3.1=60...(10) H ARG 109 + QD1 LEU 79 OK 89 100 90 100 4.3-7.2 2.9/9271=76...(15) H GLY 77 + QG2 THR 74 OK 64 65 100 98 5.0-5.3 8559/3.2=60, 8672=55...(11) H GLY 77 - QD2 LEU 126 poor 15 38 40 - 3.8-6.8 H GLU 81 - QD2 LEU 126 far 3 52 5 - 5.2-7.9 H GLU 81 - QG2 THR 74 far 0 84 0 - 6.5-7.0 H GLY 77 - QD1 LEU 79 far 0 81 0 - 7.4-8.5 H ARG 109 - QD2 LEU 95 far 0 96 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 9935 from cnoeabs.peaks (6.53, 0.78, 22.56 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.93: HZ3 TRP 88 + QD1 LEU 79 OK 93 100 95 98 3.7-6.8 2.4/8721=86, 4.3/8720=60...(9) HZ3 TRP 88 - QD2 LEU 95 far 0 96 0 - 5.3-8.1 HZ3 TRP 88 - QG2 THR 74 far 0 88 0 - 7.1-7.6 HZ3 TRP 88 - QD2 LEU 126 far 0 55 0 - 8.6-12.4 Violated in 2 structures by 0.13 A. Peak 9936 from cnoeabs.peaks (7.64, 0.78, 22.56 ppm; 4.10 A): 3 out of 9 assignments used, quality = 0.99: H VAL 82 + QD1 LEU 79 OK 93 99 95 99 4.3-5.4 6895/9941=59...(13) H LEU 97 + QD2 LEU 95 OK 81 90 90 100 3.6-5.0 11419=92, 7135/7128=62...(16) H LYS 93 + QD2 LEU 95 OK 22 80 30 91 4.7-7.1 9035=52, 10091/7128=31...(14) H LEU 66 - QD2 LEU 95 poor 19 97 20 - 4.2-6.1 H GLU 122 - QD2 LEU 126 far 0 55 0 - 5.0-9.5 H VAL 82 - QD2 LEU 126 far 0 53 0 - 5.9-9.0 H VAL 82 - QG2 THR 74 far 0 85 0 - 6.5-7.0 H GLU 122 - QG2 THR 74 far 0 87 0 - 6.9-8.1 H GLU 122 - QD1 LEU 79 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 9937 from cnoeabs.peaks (7.92, 0.78, 22.56 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.78: H ILE 83 + QD1 LEU 79 OK 78 78 100 100 3.4-4.4 4.4/9941=67, 4.4/8616=60...(12) HD22 ASN 139 - QD1 LEU 79 far 0 68 0 - 7.8-8.6 H ILE 83 - QD2 LEU 126 far 0 37 0 - 8.1-10.8 H ILE 83 - QG2 THR 74 far 0 63 0 - 8.2-8.6 H ASN 139 - QD1 LEU 79 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 9938 from cnoeabs.peaks (8.09, 0.78, 22.56 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.89: H ASN 96 + QD2 LEU 95 OK 89 89 100 100 3.5-4.1 7128=91, 7129/2.1=79...(21) H LEU 87 - QD1 LEU 79 far 0 71 0 - 6.8-8.2 H TYR 115 - QD1 LEU 79 far 0 63 0 - 6.8-8.3 H TYR 115 - QD2 LEU 95 far 0 57 0 - 9.6-11.7 H TYR 115 - QG2 THR 74 far 0 49 0 - 9.6-10.6 H LEU 87 - QG2 THR 74 far 0 56 0 - 9.8-11.2 H LEU 87 - QD2 LEU 95 far 0 65 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 9939 from cnoeabs.peaks (6.55, 0.62, 26.93 ppm; 6.37 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 117 + QD2 LEU 79 OK 97 97 100 100 3.4-4.8 2.2/8716=100...(8) HZ3 TRP 88 + QD2 LEU 79 OK 71 71 100 100 5.7-6.8 ~8721=94, ~9975=92...(9) Violated in 0 structures by 0.00 A. Peak 9940 from cnoeabs.peaks (5.35, 0.62, 26.93 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9941 from cnoeabs.peaks (-1.13, 0.78, 22.56 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 82 + QD1 LEU 79 OK 95 100 95 100 3.0-5.6 2.1/8616=64...(21) QG1 VAL 82 - QD2 LEU 95 far 0 96 0 - 6.3-8.7 QG1 VAL 82 - QG2 THR 74 far 0 87 0 - 6.5-7.0 QG1 VAL 82 - QD2 LEU 126 far 0 55 0 - 7.4-10.1 Violated in 10 structures by 0.15 A. Peak 9942 from cnoeabs.peaks (-1.13, 1.16, 24.82 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 82 + HG2 LYS 76 OK 95 100 95 100 4.4-6.6 2.1/11055=94, ~11568=83...(31) Violated in 10 structures by 0.18 A. Peak 9943 from cnoeabs.peaks (0.42, 1.16, 24.82 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HG2 LYS 76 OK 100 100 100 100 2.8-5.1 11568/1.8=96...(25) HG2 LYS 114 - QD1 LEU 26 far 0 32 0 - 8.8-11.3 Violated in 1 structures by 0.04 A. Peak 9944 from cnoeabs.peaks (0.72, 1.16, 24.82 ppm; 3.86 A): 2 out of 6 assignments used, quality = 0.96: QD1 LEU 87 + HG2 LYS 76 OK 92 92 100 100 3.3-4.2 10772/3.0=54...(43) QD2 LEU 87 + HG2 LYS 76 OK 47 93 50 100 3.5-5.9 11146/3.0=42, ~10772=35...(42) QD2 LEU 108 - QD1 LEU 26 far 0 55 0 - 6.5-8.9 QD1 LEU 108 - QD1 LEU 26 far 0 37 0 - 7.7-11.0 QD2 LEU 108 - HG2 LYS 76 far 0 99 0 - 7.9-10.9 QD1 LEU 108 - HG2 LYS 76 far 0 76 0 - 8.0-10.3 Violated in 2 structures by 0.01 A. Peak 9945 from cnoeabs.peaks (0.59, 3.13, 67.65 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + HA VAL 80 OK 100 100 100 100 2.7-3.5 8755/2426=76...(34) QD2 LEU 79 + HA VAL 80 OK 47 63 80 94 4.0-4.9 6860/2.8=35, 2.1/8744=29...(17) Violated in 0 structures by 0.00 A. Peak 9946 from cnoeabs.peaks (0.67, 0.89, 24.85 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + QG2 VAL 80 OK 99 100 100 99 3.1-3.6 10004/8755=68...(22) HB3 LEU 116 - QG2 VAL 80 far 0 99 0 - 8.8-10.2 Violated in 2 structures by 0.01 A. Peak 9947 from cnoeabs.peaks (1.92, 0.89, 24.85 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 132 + QG2 VAL 80 OK 100 100 100 100 2.8-3.1 1.8/8754=85, 3.2/8755=72...(31) HG13 ILE 83 - QG2 VAL 80 far 0 99 0 - 5.3-6.1 HB ILE 136 - QG2 VAL 80 far 0 97 0 - 6.9-7.2 HB2 PRO 118 - QG2 VAL 80 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9948 from cnoeabs.peaks (1.63, 0.89, 24.85 ppm; 4.18 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 136 - QG2 VAL 80 far 0 63 0 - 6.1-7.1 HB2 LEU 87 - QG2 VAL 80 far 0 97 0 - 9.2-11.5 Violated in 20 structures by 2.30 A. Peak 9949 from cnoeabs.peaks (1.36, 0.89, 24.85 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.83: HG LEU 132 + QG2 VAL 80 OK 83 83 100 100 3.9-4.2 2.1/8755=92, 2.1/9596=82...(23) HB VAL 82 - QG2 VAL 80 far 0 93 0 - 6.1-6.6 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 6.6-9.4 Violated in 20 structures by 0.14 A. Peak 9950 from cnoeabs.peaks (2.45, 0.80, 21.79 ppm; 5.97 A): 2 out of 8 assignments used, quality = 1.00: HB3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 3.2-4.4 1.8/8759=100, 9557=99...(29) HG3 GLU 131 + QG1 VAL 80 OK 98 98 100 100 3.0-5.0 2.9/8759=99, 9562=97...(28) HG3 GLU 131 - QD2 LEU 126 far 0 89 0 - 6.9-12.7 HG3 GLN 133 - QG1 VAL 80 far 0 57 0 - 7.3-8.5 HG2 GLN 133 - QG1 VAL 80 far 0 60 0 - 8.1-9.1 HB3 GLU 131 - QD2 LEU 126 far 0 92 0 - 8.3-11.3 HG2 MET 68 - QG2 THR 74 far 0 43 0 - 9.5-9.9 HG3 GLU 131 - QG2 THR 74 far 0 56 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 9951 from cnoeabs.peaks (3.98, 0.89, 24.85 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: HB3 SER 127 + QG2 VAL 80 OK 99 99 100 100 1.9-3.7 9521=90, 1.8/8747=82...(17) HA MET 113 - QG2 VAL 80 far 0 85 0 - 6.7-7.8 HB3 SER 138 - QG2 VAL 80 far 0 87 0 - 7.8-8.5 HB2 SER 138 - QG2 VAL 80 far 0 87 0 - 8.9-9.7 HA GLU 122 - QG2 VAL 80 far 0 85 0 - 10.0-11.4 HA PHE 106 - QG2 VAL 80 far 0 81 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 9952 from cnoeabs.peaks (4.61, 0.89, 24.85 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 129 + QG2 VAL 80 OK 100 100 100 100 4.0-4.6 9591/9596=61...(11) HA ARG 124 - QG2 VAL 80 far 0 97 0 - 9.7-11.1 Violated in 15 structures by 0.13 A. Peak 9953 from cnoeabs.peaks (4.01, 0.80, 21.79 ppm; 3.74 A): 2 out of 17 assignments used, quality = 0.99: HA GLU 81 + QG1 VAL 80 OK 98 98 100 100 3.1-3.8 9970=74, 2.9/6874=63...(18) HB3 SER 127 + QG1 VAL 80 OK 67 71 95 100 2.9-5.7 1.8/10265=57, ~8747=48...(14) HB3 SER 127 - QD2 LEU 126 far 6 60 10 - 3.6-7.1 HB3 SER 127 - QG2 THR 74 far 0 35 0 - 5.5-8.7 HB3 SER 138 - QG1 VAL 80 far 0 92 0 - 5.9-7.2 HA LEU 69 - QG2 THR 74 far 0 50 0 - 6.3-6.8 HA LYS 123 - QD2 LEU 126 far 0 91 0 - 6.5-9.4 HA GLU 81 - QD2 LEU 126 far 0 89 0 - 6.8-9.5 HA GLU 122 - QD2 LEU 126 far 0 82 0 - 6.8-10.6 HB2 SER 138 - QG1 VAL 80 far 0 92 0 - 6.8-8.3 HA LYS 123 - QG2 THR 74 far 0 58 0 - 7.1-9.4 HA MET 113 - QD2 LEU 126 far 0 82 0 - 7.3-12.7 HA MET 113 - QG2 THR 74 far 0 51 0 - 7.8-9.1 HA GLU 81 - QG2 THR 74 far 0 56 0 - 8.5-9.2 HA GLU 122 - QG2 THR 74 far 0 51 0 - 8.6-10.1 HA MET 113 - QG1 VAL 80 far 0 93 0 - 8.9-10.1 HA LEU 69 - QD2 LEU 126 far 0 81 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 9954 from cnoeabs.peaks (4.63, 0.80, 21.79 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.79: HA ARG 124 + QD2 LEU 126 OK 79 88 90 100 2.6-5.7 10673=89, 10342/2.1=64...(25) HA ARG 124 - QG2 THR 74 far 8 55 15 - 4.6-7.7 HA PRO 129 - QG1 VAL 80 far 0 83 0 - 6.1-6.6 HA PRO 129 - QD2 LEU 126 far 0 72 0 - 6.7-11.0 HA ASN 139 - QG1 VAL 80 far 0 81 0 - 8.9-10.5 HA PRO 129 - QG2 THR 74 far 0 43 0 - 9.4-11.0 Violated in 13 structures by 0.24 A. Peak 9955 from cnoeabs.peaks (7.14, 0.89, 24.85 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.94: QD TYR 117 + QG2 VAL 80 OK 94 99 95 100 4.2-6.6 2.2/8764=99...(5) Violated in 5 structures by 0.19 A. Peak 9956 from cnoeabs.peaks (7.86, 0.89, 24.85 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.98: H ALA 135 + QG2 VAL 80 OK 98 98 100 100 4.3-4.6 10411/8755=72...(21) H TYR 119 - QG2 VAL 80 far 0 99 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 9957 from cnoeabs.peaks (8.05, 0.89, 24.85 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QG2 VAL 80 OK 99 99 100 100 4.3-4.4 9622=88, 3.6/8748=87...(15) Violated in 0 structures by 0.00 A. Peak 9958 from cnoeabs.peaks (8.19, 0.89, 24.85 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: H GLU 131 + QG2 VAL 80 OK 99 99 100 100 4.1-4.6 7659/9548=75, 9552=66...(18) H ILE 136 - QG2 VAL 80 far 0 68 0 - 5.4-5.7 H ARG 124 - QG2 VAL 80 far 0 78 0 - 9.2-10.5 Violated in 4 structures by 0.01 A. Peak 9959 from cnoeabs.peaks (6.77, 0.80, 21.79 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.60: H LYS 76 + QG2 THR 74 OK 37 38 100 97 5.3-5.5 8560/3.2=65...(9) QE TYR 112 + QG2 THR 74 OK 36 50 100 73 3.4-4.2 8492/8761=53...(8) H LYS 76 - QD2 LEU 126 far 6 65 10 - 5.5-8.1 QE TYR 112 - QD2 LEU 126 lone 0 81 25 1 4.1-8.3 QE TYR 112 - QG1 VAL 80 far 0 92 0 - 7.7-8.3 H LYS 76 - QG1 VAL 80 far 0 76 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 9960 from cnoeabs.peaks (7.88, 0.80, 21.79 ppm; 4.32 A): 2 out of 7 assignments used, quality = 0.93: H ILE 83 + QG1 VAL 80 OK 79 81 100 98 4.5-4.9 3.2/9964=59...(13) H ALA 135 + QG1 VAL 80 OK 68 68 100 100 3.2-4.3 2.9/9627=91, 9956/2.1=49...(20) H TYR 119 - QD2 LEU 126 far 0 65 0 - 6.2-11.3 HD22 ASN 139 - QG1 VAL 80 far 0 89 0 - 6.3-7.5 H TYR 119 - QG2 THR 74 far 0 38 0 - 6.6-8.6 H ILE 83 - QD2 LEU 126 far 0 69 0 - 8.1-10.8 H ILE 83 - QG2 THR 74 far 0 41 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 9961 from cnoeabs.peaks (7.71, 0.80, 21.79 ppm; 5.63 A): 3 out of 5 assignments used, quality = 1.00: HD21 ASN 128 + QG1 VAL 80 OK 90 98 95 97 4.5-6.7 7604/10366=52, ~9524=38...(9) H LEU 132 + QG1 VAL 80 OK 89 89 100 100 3.3-4.1 8763/2.1=94, 3.6/8760=90...(26) H ALA 134 + QG1 VAL 80 OK 87 87 100 100 4.4-5.4 3.2/9621=83...(13) H LEU 132 - QD2 LEU 126 far 0 78 0 - 7.8-11.4 HD21 ASN 128 - QD2 LEU 126 far 0 89 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 9962 from cnoeabs.peaks (8.30, 0.89, 24.85 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: H ASN 128 + QG2 VAL 80 OK 100 100 100 100 2.1-4.1 9523=100, 7597/9991=77...(12) Violated in 0 structures by 0.00 A. Peak 9963 from cnoeabs.peaks (8.83, 0.89, 24.85 ppm; 6.60 A): 1 out of 1 assignment used, quality = 0.89: H LEU 79 + QG2 VAL 80 OK 89 89 100 100 4.2-4.7 4.7/6865=95, 3.6/8762=87...(6) Violated in 0 structures by 0.00 A. Peak 9964 from cnoeabs.peaks (8.88, 0.80, 21.79 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.93: H ASN 84 + QG1 VAL 80 OK 93 93 100 100 3.4-4.3 10452/9627=60...(15) H MET 113 - QD2 LEU 126 far 0 89 0 - 8.5-13.4 H MET 113 - QG2 THR 74 far 0 56 0 - 8.7-9.4 H ASN 84 - QD2 LEU 126 far 0 82 0 - 8.9-11.6 H MET 113 - QG1 VAL 80 far 0 98 0 - 9.4-10.3 H ASN 84 - QG2 THR 74 far 0 51 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9965 from cnoeabs.peaks (8.89, 3.13, 67.65 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + HA VAL 80 OK 100 100 100 100 3.8-4.5 6918=100, 6924/2412=81...(17) H MET 113 - HA VAL 80 far 0 68 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 9966 from cnoeabs.peaks (8.58, 2.14, 35.27 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.93: H LYS 85 + HG2 GLU 81 OK 93 93 100 100 4.5-6.2 9967/1.8=83...(12) Violated in 13 structures by 0.37 A. Peak 9967 from cnoeabs.peaks (8.57, 2.29, 35.27 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.74: H LYS 85 + HG3 GLU 81 OK 74 99 75 100 3.8-6.5 9966/1.8=76...(12) Violated in 6 structures by 0.31 A. Peak 9968 from cnoeabs.peaks (0.79, 2.14, 35.27 ppm; 5.27 A): 1 out of 6 assignments used, quality = 0.87: QG1 VAL 80 + HG2 GLU 81 OK 87 97 90 100 4.7-6.2 6874/2455=84...(8) QD2 LEU 126 - HG2 GLU 81 far 10 100 10 - 5.3-8.8 QG2 THR 74 - HG2 GLU 81 far 0 100 0 - 6.8-9.1 QD1 LEU 79 - HG2 GLU 81 far 0 100 0 - 7.2-8.6 QD1 LEU 72 - HG2 GLU 81 far 0 63 0 - 8.7-11.8 QD1 ILE 136 - HG2 GLU 81 far 0 60 0 - 9.6-12.0 Violated in 17 structures by 0.59 A. Peak 9969 from cnoeabs.peaks (0.80, 2.29, 35.27 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 80 + HG3 GLU 81 OK 98 100 100 99 4.4-5.5 6874/6880=77...(8) QD2 LEU 126 - HG3 GLU 81 far 0 97 0 - 5.8-9.2 QD1 LEU 79 - HG3 GLU 81 far 0 83 0 - 6.0-8.4 QG2 THR 74 - HG3 GLU 81 far 0 87 0 - 6.4-9.2 Violated in 17 structures by 0.31 A. Peak 9970 from cnoeabs.peaks (0.80, 4.02, 58.92 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 80 + HA GLU 81 OK 100 100 100 100 3.1-3.8 6874/2.9=73, 9953=58...(18) QD1 LEU 79 - HA GLU 81 far 0 87 0 - 6.2-7.0 QD2 LEU 126 - HA GLU 81 far 0 98 0 - 6.8-9.5 QG2 THR 74 - HA GLU 81 far 0 90 0 - 8.5-9.2 HG LEU 42 - HA GLU 37 far 0 79 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 9971 from cnoeabs.peaks (7.53, 2.98, 66.39 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.97: H TRP 88 + HA VAL 82 OK 92 97 95 100 3.9-5.6 8885/2.4=86...(13) H LYS 86 + HA VAL 82 OK 60 60 100 99 3.5-4.5 4.7/6949=51, 4.7/9972=50...(16) H ILE 91 - HA VAL 82 far 0 100 0 - 6.5-7.5 H LEU 95 - HA VAL 71 far 0 55 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 9972 from cnoeabs.peaks (8.12, 2.98, 66.39 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HA VAL 82 OK 100 100 100 100 2.1-4.0 8877/2.4=87, 8887=72...(19) Violated in 0 structures by 0.00 A. Peak 9973 from cnoeabs.peaks (7.52, -1.12, 18.38 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.98: H TRP 88 + QG1 VAL 82 OK 87 87 100 100 2.2-3.3 8885=65, 3.0/8826=45...(23) H ILE 91 + QG1 VAL 82 OK 81 97 85 99 3.8-4.7 2986/11029=49, 11024=47...(19) H TYR 70 - QG1 VAL 82 far 0 60 0 - 8.1-8.7 H LEU 95 - QG1 VAL 82 far 0 85 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 9974 from cnoeabs.peaks (7.33, -1.12, 18.38 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.72: H ARG 109 + QG1 VAL 82 OK 72 98 75 98 5.2-5.9 4.3/8807=63...(10) H GLU 81 - QG1 VAL 82 far 10 100 10 - 5.7-6.0 H GLY 77 - QG1 VAL 82 far 0 71 0 - 6.1-6.9 Violated in 20 structures by 0.77 A. Peak 9975 from cnoeabs.peaks (7.20, -1.12, 18.38 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.6-3.4 2.5/9984=62...(15) Violated in 0 structures by 0.00 A. Peak 9976 from cnoeabs.peaks (7.75, -1.12, 18.38 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + QG1 VAL 82 OK 100 100 100 100 4.4-5.5 7048/11024=80...(12) Violated in 3 structures by 0.02 A. Peak 9977 from cnoeabs.peaks (7.33, 0.42, 24.59 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QG2 VAL 82 OK 100 100 100 100 4.2-4.8 8776=97, 6881/6896=79...(20) H GLY 77 + QG2 VAL 82 OK 70 71 100 99 3.5-4.3 3.6/8821=58, 4.6/8801=49...(17) H ARG 109 - QG2 VAL 82 far 0 98 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 9978 from cnoeabs.peaks (8.00, 0.42, 24.59 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG2 VAL 82 OK 99 99 100 100 3.9-4.4 3.0/8804=86...(18) Violated in 0 structures by 0.00 A. Peak 9979 from cnoeabs.peaks (8.34, 0.42, 24.59 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: H GLY 78 + QG2 VAL 82 OK 99 100 100 100 3.1-4.1 8702=82, 8561/8585=71...(10) Violated in 0 structures by 0.00 A. Peak 9980 from cnoeabs.peaks (8.56, 0.42, 24.59 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: H LYS 85 + QG2 VAL 82 OK 100 100 100 100 5.1-5.5 6949/2492=85...(15) H LEU 72 - QG2 VAL 82 far 5 99 5 - 6.0-6.5 H CYS 121 - QG2 VAL 82 far 0 89 0 - 10.0-11.6 Violated in 18 structures by 0.21 A. Peak 9981 from cnoeabs.peaks (8.88, 0.42, 24.59 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.99: H ASN 84 + QG2 VAL 82 OK 99 99 100 100 5.3-5.6 3.2/6908=95...(19) H MET 113 - QG2 VAL 82 far 0 89 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 9982 from cnoeabs.peaks (8.56, -1.12, 18.38 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H LYS 85 + QG1 VAL 82 OK 100 100 100 100 4.4-5.4 10037=95, 6949/2.4=90...(13) H LEU 72 - QG1 VAL 82 far 0 99 0 - 7.2-7.6 Violated in 15 structures by 0.14 A. Peak 9984 from cnoeabs.peaks (6.52, -1.12, 18.38 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 88 + QG1 VAL 82 OK 98 98 100 100 3.2-3.9 2.5/9975=77...(14) Violated in 0 structures by 0.00 A. Peak 9985 from cnoeabs.peaks (6.43, -1.12, 18.38 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QG1 VAL 82 OK 100 100 100 100 3.6-4.2 2.5/8828=80...(15) Violated in 0 structures by 0.00 A. Peak 9986 from cnoeabs.peaks (3.11, -1.12, 18.38 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 79 + QG1 VAL 82 OK 97 97 100 100 3.7-4.6 10006/2.1=83, 8794=80...(16) HA ALA 105 + QG1 VAL 82 OK 44 100 75 59 4.7-6.0 10205/9974=25...(8) HA VAL 80 - QG1 VAL 82 far 0 81 0 - 5.7-6.5 HD2 ARG 109 - QG1 VAL 82 far 0 100 0 - 6.5-8.0 HB3 PHE 106 - QG1 VAL 82 far 0 98 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 9987 from cnoeabs.peaks (3.14, 0.42, 24.59 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.88: HA LEU 79 + QG2 VAL 82 OK 88 89 100 100 2.6-3.5 8805/2.1=65, 8714=60...(15) HA VAL 80 - QG2 VAL 82 far 0 99 0 - 5.9-6.3 HB2 TYR 70 - QG2 VAL 82 far 0 99 0 - 7.7-9.0 HD2 ARG 109 - QG2 VAL 82 far 0 63 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 9988 from cnoeabs.peaks (-1.13, 3.67, 64.81 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA ILE 83 OK 99 99 100 100 2.9-3.5 8824=91, 6907/2.9=70...(22) Violated in 0 structures by 0.00 A. Peak 9989 from cnoeabs.peaks (-1.13, 0.85, 16.44 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + QG2 ILE 83 OK 97 97 100 100 4.4-4.9 6907/6911=64...(23) Violated in 20 structures by 0.34 A. Peak 9990 from cnoeabs.peaks (-1.13, 1.30, 27.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HG12 ILE 83 OK 99 99 100 100 4.0-4.9 10020/2.1=100...(19) Violated in 0 structures by 0.00 A. Peak 9991 from cnoeabs.peaks (-1.12, 1.91, 27.66 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + HG13 ILE 83 OK 100 100 100 100 2.6-3.6 10020/2.1=87...(18) QG1 VAL 82 - HB3 GLN 111 far 0 58 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 9992 from cnoeabs.peaks (1.38, 3.67, 64.81 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.98: HB VAL 82 + HA ILE 83 OK 97 97 100 100 4.3-4.6 2.1/9988=77, 6906/2.9=75...(21) HB2 ARG 109 + HA ILE 83 OK 47 100 50 94 4.5-6.8 10660/2515=68...(10) HG2 LYS 86 - HA ILE 83 far 5 99 5 - 5.2-6.7 HG LEU 132 - HA ILE 83 far 0 100 0 - 9.0-10.3 Violated in 5 structures by 0.02 A. Peak 9993 from cnoeabs.peaks (1.51, 3.67, 64.81 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 135 + HA ILE 83 OK 98 98 100 100 4.1-5.0 10017/2515=93...(19) HG3 LYS 85 - HA ILE 83 far 5 99 5 - 5.4-6.7 HG3 LYS 76 - HA ILE 83 far 0 95 0 - 8.0-10.5 HD2 LYS 76 - HA ILE 83 far 0 89 0 - 9.4-11.9 Violated in 1 structures by 0.02 A. Peak 9994 from cnoeabs.peaks (1.52, 1.75, 38.66 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 135 + HB ILE 83 OK 100 100 100 100 1.9-2.5 9643=99, 10017/2.1=97...(23) HB3 LEU 79 - HB ILE 83 far 0 60 0 - 5.3-7.1 HG3 LYS 85 - HB ILE 83 far 0 100 0 - 6.5-7.4 HG3 LYS 76 - HB ILE 83 far 0 99 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 9996 from cnoeabs.peaks (0.79, 1.75, 38.66 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB ILE 83 OK 100 100 100 100 3.6-4.3 9627/9643=89...(22) QD1 LEU 79 + HB ILE 83 OK 93 95 100 98 3.8-4.8 9937/4.0=44, 2.1/2510=40...(17) QD2 LEU 126 - HB ILE 83 far 0 100 0 - 8.9-11.9 QG2 THR 74 - HB ILE 83 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9997 from cnoeabs.peaks (0.57, 1.75, 38.66 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 132 + HB ILE 83 OK 95 95 100 100 3.8-4.6 10004/3.2=87...(16) Violated in 1 structures by 0.00 A. Peak 9998 from cnoeabs.peaks (1.53, 0.85, 16.44 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 135 + QG2 ILE 83 OK 99 100 100 100 1.8-2.4 9643/2.1=47...(30) HB3 LEU 79 - QG2 ILE 83 far 0 76 0 - 5.5-7.4 HG3 LYS 85 - QG2 ILE 83 far 0 99 0 - 6.4-7.2 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 9999 from cnoeabs.peaks (0.40, 0.67, 15.13 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 132 + QD1 ILE 83 OK 99 99 100 100 3.7-4.5 2.1/10004=93...(19) QG2 VAL 82 - QD1 ILE 83 poor 17 87 20 - 4.3-5.1 Violated in 14 structures by 0.17 A. Peak 10000 from cnoeabs.peaks (0.11, 0.67, 15.13 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD1 ILE 83 OK 100 100 100 100 3.9-4.5 10653/10020=78...(12) Violated in 0 structures by 0.00 A. Peak 10001 from cnoeabs.peaks (-1.13, 0.67, 15.13 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + QD1 ILE 83 OK 98 98 100 100 3.4-4.7 9989/2541=75...(19) Violated in 4 structures by 0.01 A. Peak 10002 from cnoeabs.peaks (1.52, 0.67, 15.13 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 135 + QD1 ILE 83 OK 100 100 100 100 2.4-2.9 10317=98, 10017/2541=61...(27) HB3 LEU 79 + QD1 ILE 83 OK 59 71 90 93 2.1-4.1 3.0/2542=24...(27) HG3 LYS 85 - QD1 ILE 83 far 0 100 0 - 6.5-7.4 HG3 LYS 76 - QD1 ILE 83 far 0 100 0 - 7.8-10.4 HD2 LYS 76 - QD1 ILE 83 far 0 99 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 10003 from cnoeabs.peaks (1.63, 0.67, 15.13 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.65: HG13 ILE 136 + QD1 ILE 83 OK 65 65 100 99 3.3-4.4 1.8/10021=65...(20) HB2 LEU 87 - QD1 ILE 83 far 0 97 0 - 6.7-8.9 HG2 ARG 140 - QD1 ILE 83 far 0 63 0 - 7.4-9.3 HG LEU 108 - QD1 ILE 83 far 0 85 0 - 8.3-9.4 HB2 LYS 114 - QD1 ILE 83 far 0 73 0 - 8.8-10.4 Violated in 18 structures by 0.19 A. Peak 10004 from cnoeabs.peaks (0.58, 0.67, 15.13 ppm; 2.71 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 132 + QD1 ILE 83 OK 97 100 100 97 1.9-2.8 8755/9984=36...(20) QD1 LEU 66 - QD1 ILE 83 far 0 99 0 - 8.5-9.7 Violated in 1 structures by 0.01 A. Peak 10005 from cnoeabs.peaks (1.40, 0.67, 15.13 ppm; 3.49 A): 3 out of 8 assignments used, quality = 0.86: HB VAL 82 + QD1 ILE 83 OK 68 71 100 96 3.1-4.3 2.1/10020=43...(17) HG LEU 132 + QD1 ILE 83 OK 38 85 45 99 4.0-5.5 2.1/10004=85...(11) HB2 ARG 109 + QD1 ILE 83 OK 31 90 35 98 2.3-5.4 11043/2541=55...(17) HG12 ILE 91 - QD1 ILE 83 far 0 60 0 - 6.6-8.3 HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 7.7-9.2 HB2 LEU 69 - QD1 ILE 83 far 0 95 0 - 8.3-10.0 HD2 LYS 114 - QD1 ILE 83 far 0 97 0 - 8.6-12.1 HG LEU 116 - QD1 ILE 83 far 0 99 0 - 8.6-10.3 Violated in 8 structures by 0.05 A. Peak 10006 from cnoeabs.peaks (2.80, 0.85, 16.44 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.97: HB3 ASN 139 + QG2 ILE 83 OK 91 99 95 96 3.6-4.7 1.8/9729=62, 3.5/9733=49...(9) HB2 ASN 139 + QG2 ILE 83 OK 67 71 100 95 2.8-3.7 3.5/9733=49...(13) HB3 ASN 84 - QG2 ILE 83 far 0 89 0 - 4.8-5.8 HE3 LYS 114 - QG2 ILE 83 far 0 78 0 - 8.8-13.0 HB2 ASN 128 - QG2 ILE 83 far 0 100 0 - 9.5-12.1 HG3 GLN 111 - QG2 ILE 83 far 0 87 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 10007 from cnoeabs.peaks (3.12, 0.85, 16.44 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.99: HD2 ARG 109 + QG2 ILE 83 OK 94 99 95 100 3.3-5.3 3.6/10660=61, ~10030=39...(22) HA VAL 80 + QG2 ILE 83 OK 92 92 100 100 4.1-4.7 8742/2541=67...(16) HB3 PHE 106 - QG2 ILE 83 far 0 100 0 - 5.6-9.3 HA LEU 79 - QG2 ILE 83 far 0 100 0 - 6.0-6.6 HA ALA 105 - QG2 ILE 83 far 0 97 0 - 6.4-8.0 Violated in 1 structures by 0.00 A. Peak 10008 from cnoeabs.peaks (3.11, 0.67, 15.13 ppm; 3.26 A): 3 out of 5 assignments used, quality = 0.99: HA LEU 79 + QD1 ILE 83 OK 86 97 100 89 2.9-3.9 4.8/8742=26, 3.7/2542=21...(16) HA VAL 80 + QD1 ILE 83 OK 77 78 100 99 1.9-2.5 8742=56, 3.2/9984=48...(21) HD2 ARG 109 + QD1 ILE 83 OK 54 100 55 97 2.8-4.9 1.8/10030=53...(24) HA ALA 105 - QD1 ILE 83 far 0 100 0 - 7.1-8.4 HB3 PHE 106 - QD1 ILE 83 far 0 97 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 10009 from cnoeabs.peaks (3.30, 0.67, 15.13 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 83 OK 100 100 100 100 1.9-4.0 9274=98, 10238/2.1=38...(24) HB2 TRP 88 - QD1 ILE 83 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 10010 from cnoeabs.peaks (4.08, 0.67, 15.13 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 132 + QD1 ILE 83 OK 100 100 100 100 3.3-4.2 4511/10004=99...(10) HB THR 110 - QD1 ILE 83 far 0 65 0 - 7.7-8.5 HD3 PRO 118 - QD1 ILE 83 far 0 92 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 10011 from cnoeabs.peaks (3.95, 3.67, 64.81 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.87: HA LYS 86 + HA ILE 83 OK 87 92 100 95 2.9-3.6 3.0/10048=54, 10050=48...(12) HA PHE 106 - HA ILE 83 far 0 97 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 10012 from cnoeabs.peaks (3.09, 3.67, 64.81 ppm; 5.57 A): 3 out of 6 assignments used, quality = 0.88: HB3 TRP 88 + HA ILE 83 OK 67 68 100 98 5.0-6.4 5.3/8914=70...(9) HD2 ARG 109 + HA ILE 83 OK 43 83 55 94 5.8-7.8 10737/8834=41, ~11060=38...(11) HE2 LYS 86 + HA ILE 83 OK 38 60 70 91 4.7-7.4 6.3/10011=50...(8) HE3 LYS 86 - HA ILE 83 poor 14 57 25 - 5.7-7.6 HA ALA 105 - HA ILE 83 far 9 90 10 - 6.4-7.9 HA2 GLY 78 - HA ILE 83 far 0 95 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10013 from cnoeabs.peaks (2.77, 0.67, 15.13 ppm; 6.42 A): 2 out of 8 assignments used, quality = 0.99: HB3 ASN 84 + QD1 ILE 83 OK 98 98 100 100 5.3-7.1 6931/6928=98, ~8855=72...(9) HG3 MET 113 + QD1 ILE 83 OK 74 76 100 97 3.3-6.4 3.3/11045=83...(7) HB3 ASP 137 - QD1 ILE 83 far 0 68 0 - 7.6-9.5 HE2 LYS 114 - QD1 ILE 83 far 0 95 0 - 7.7-11.9 HB2 ASN 128 - QD1 ILE 83 far 0 71 0 - 7.9-10.2 HE2 LYS 76 - QD1 ILE 83 far 0 93 0 - 9.1-11.4 HE3 LYS 76 - QD1 ILE 83 far 0 97 0 - 9.1-11.2 HG3 GLN 111 - QD1 ILE 83 far 0 99 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 10014 from cnoeabs.peaks (4.26, 0.85, 16.44 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 135 + QG2 ILE 83 OK 100 100 100 100 3.1-3.9 2.1/10017=98, ~9643=58...(28) HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.3-6.7 HA ARG 140 - QG2 ILE 83 far 0 89 0 - 6.3-7.2 HA3 GLY 78 - QG2 ILE 83 far 0 83 0 - 8.8-9.7 HA ARG 141 - QG2 ILE 83 far 0 78 0 - 8.8-9.9 HA GLU 142 - QG2 ILE 83 far 0 97 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 10015 from cnoeabs.peaks (4.64, 0.85, 16.44 ppm; 6.02 A): 1 out of 3 assignments used, quality = 1.00: HA ASN 139 + QG2 ILE 83 OK 100 100 100 100 4.7-5.7 10363=98, 3.0/9729=95...(11) HG1 THR 110 - QG2 ILE 83 far 15 100 15 - 6.4-8.8 HA LEU 87 - QG2 ILE 83 far 0 99 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 10016 from cnoeabs.peaks (4.43, 0.85, 16.44 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.3-3.7 8855=96, 2.9/6925=73...(22) Violated in 0 structures by 0.00 A. Peak 10017 from cnoeabs.peaks (4.42, 1.75, 38.66 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 84 + HB ILE 83 OK 99 99 100 100 4.1-4.5 2.9/6924=99...(19) Violated in 0 structures by 0.00 A. Peak 10018 from cnoeabs.peaks (4.45, 3.67, 64.81 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.85: HA ASN 84 + HA ILE 83 OK 85 85 100 100 4.7-4.9 4.8=100 HA ASP 137 - HA ILE 83 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10019 from cnoeabs.peaks (6.84, 0.67, 15.13 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.96: HZ2 TRP 88 + QD1 ILE 83 OK 96 96 100 100 2.4-2.8 2.8/8924=63...(28) HE21 GLN 133 - QD1 ILE 83 far 0 63 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 10020 from cnoeabs.peaks (6.84, 1.91, 27.66 ppm; 6.00 A): 1 out of 6 assignments used, quality = 0.87: HZ2 TRP 88 + HG13 ILE 83 OK 87 87 100 100 2.2-2.9 10019/2.1=99...(31) HD22 ASN 54 - HG3 PRO 12 far 4 76 5 - 2.4-28.7 HD22 ASN 54 - HG2 PRO 12 far 3 69 5 - 2.0-27.6 HE21 GLN 62 - HG3 PRO 12 far 3 65 5 - 6.4-24.3 HE21 GLN 62 - HG2 PRO 12 far 3 58 5 - 4.8-23.1 HZ2 TRP 88 - HB3 GLN 111 far 0 45 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 10021 from cnoeabs.peaks (7.91, 1.30, 27.66 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: H ILE 83 + HG12 ILE 83 OK 99 99 100 100 3.5-4.0 4.4=100 HD22 ASN 139 + HG12 ILE 83 OK 29 97 30 100 5.6-6.4 9737/3.2=78, 9734/3.0=66...(10) H ASN 139 - HG12 ILE 83 far 0 81 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 10022 from cnoeabs.peaks (8.89, 1.30, 27.66 ppm; 6.29 A): 2 out of 2 assignments used, quality = 1.00: H ASN 84 + HG12 ILE 83 OK 100 100 100 100 5.0-5.4 6924/3.0=100...(20) H MET 113 + HG12 ILE 83 OK 22 68 60 54 6.4-7.6 9316/2401=26...(4) Violated in 0 structures by 0.00 A. Peak 10023 from cnoeabs.peaks (9.55, 1.30, 27.66 ppm; 6.03 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 88 + HG12 ILE 83 OK 97 97 100 100 1.9-3.0 8836/2518=97...(24) Violated in 0 structures by 0.00 A. Peak 10024 from cnoeabs.peaks (9.54, 0.67, 15.13 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QD1 ILE 83 OK 100 100 100 100 3.3-4.0 8924=95, 8921/2.1=88...(27) Violated in 0 structures by 0.00 A. Peak 10026 from cnoeabs.peaks (7.34, 0.67, 15.13 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QD1 ILE 83 OK 99 99 100 100 3.9-4.8 3.6/8742=95...(12) H ARG 109 + QD1 ILE 83 OK 99 99 100 100 4.9-6.2 9269/10019=72...(11) H GLY 77 - QD1 ILE 83 far 0 76 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 10027 from cnoeabs.peaks (8.21, 0.67, 15.13 ppm; 6.30 A): 1 out of 4 assignments used, quality = 0.99: H ILE 136 + QD1 ILE 83 OK 99 99 100 100 3.8-5.3 7750/10023=99...(18) H GLU 131 - QD1 ILE 83 far 0 65 0 - 7.7-8.5 H THR 74 - QD1 ILE 83 far 0 97 0 - 7.9-8.7 H ARG 141 - QD1 ILE 83 far 0 97 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 10028 from cnoeabs.peaks (8.49, 0.67, 15.13 ppm; 5.81 A): 1 out of 2 assignments used, quality = 1.00: H VAL 80 + QD1 ILE 83 OK 100 100 100 100 3.3-3.8 2.8/8742=99...(22) H LEU 108 - QD1 ILE 83 far 0 81 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 10029 from cnoeabs.peaks (7.53, 0.85, 16.44 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.78: H LYS 86 + QG2 ILE 83 OK 72 73 100 99 4.0-4.9 10048/3.2=48...(9) H TRP 88 + QG2 ILE 83 OK 22 99 25 88 6.0-6.9 8885/10012=52...(6) H ILE 91 - QG2 ILE 83 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10032 from cnoeabs.peaks (3.67, 4.43, 55.60 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 83 + HA ASN 84 OK 100 100 100 100 4.7-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 10033 from cnoeabs.peaks (4.02, 4.43, 55.60 ppm; 5.46 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 81 + HA ASN 84 OK 100 100 100 100 5.2-5.5 6919/2.9=94, 2439/3.0=91...(9) HB3 SER 138 + HA ASN 84 OK 59 83 100 72 4.3-5.7 9721/10034=36...(5) HB2 SER 138 + HA ASN 84 OK 40 83 100 48 4.3-5.6 9744/9746=29...(4) Violated in 0 structures by 0.00 A. Peak 10034 from cnoeabs.peaks (1.52, 4.43, 55.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 135 + HA ASN 84 OK 100 100 100 100 2.7-4.0 10017/10037=70...(16) HG3 LYS 85 - HA ASN 84 far 0 100 0 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 10038 from cnoeabs.peaks (0.71, 1.70, 31.43 ppm; 3.72 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HB2 LYS 85 OK 95 100 95 100 2.0-4.6 10040/3.0=62...(35) QD2 LEU 87 + HB2 LYS 85 OK 90 100 90 100 1.9-5.2 8897/1.8=56, 8860/2.9=56...(39) Violated in 2 structures by 0.05 A. Peak 10039 from cnoeabs.peaks (0.72, 1.86, 31.43 ppm; 3.38 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HB3 LYS 85 OK 99 99 100 100 2.2-4.1 10040/3.0=52, 8891=49...(33) QD2 LEU 87 + HB3 LYS 85 OK 89 99 90 100 2.5-5.4 8897=57, 8860/2.9=46...(38) QD1 LEU 87 + HB3 LYS 76 OK 66 66 100 100 2.0-3.0 10772/1.8=63, 8891=49...(37) QD2 LEU 87 + HB3 LYS 76 OK 37 67 55 100 2.8-4.9 11146/1.8=46, ~10772=38...(36) QD2 LEU 108 - HB3 LYS 76 far 0 59 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 10040 from cnoeabs.peaks (0.71, 1.32, 25.93 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 87 + HG2 LYS 85 OK 95 100 95 100 3.3-4.6 10064/2573=38...(51) QD2 LEU 87 - HG2 LYS 85 far 10 100 10 - 3.1-6.5 QD2 LEU 87 - HG LEU 79 far 0 58 0 - 7.3-10.4 QD1 LEU 87 - HG LEU 79 far 0 58 0 - 7.7-9.4 QD2 LEU 108 - HG LEU 79 far 0 42 0 - 8.8-10.7 Violated in 19 structures by 0.44 A. Peak 10041 from cnoeabs.peaks (0.72, 1.52, 25.93 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 87 + HG3 LYS 85 OK 96 96 100 100 1.9-4.1 10040/1.8=76...(55) QD2 LEU 87 + HG3 LYS 85 OK 92 97 95 100 2.6-5.2 ~10040=48, 8860/2574=48...(58) QD1 LEU 108 - HG3 LYS 85 far 0 68 0 - 9.1-11.1 Violated in 1 structures by 0.00 A. Peak 10042 from cnoeabs.peaks (2.16, 1.32, 25.93 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.89: HG2 GLU 81 + HG2 LYS 85 OK 89 89 100 100 3.6-5.7 8780=81, 8779/1.8=80...(32) HB3 LYS 86 - HG2 LYS 85 far 0 76 0 - 6.0-7.8 HG2 GLU 81 - HG LEU 79 far 0 46 0 - 8.1-9.7 HB2 GLN 133 - HG LEU 79 far 0 50 0 - 8.5-9.7 HB3 GLN 133 - HG LEU 79 far 0 51 0 - 9.2-10.5 Violated in 10 structures by 0.17 A. Peak 10043 from cnoeabs.peaks (2.15, 1.52, 25.93 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + HG3 LYS 85 OK 99 99 100 100 2.5-5.0 8779=99, 8780/1.8=88...(35) HB VAL 73 - HG3 LYS 85 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10044 from cnoeabs.peaks (8.88, 1.32, 25.93 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.97: H ASN 84 + HG2 LYS 85 OK 96 96 100 100 3.9-4.4 3.1/2604=93, 6926=79...(18) H MET 113 + HG LEU 79 OK 37 53 70 100 5.2-7.2 9317/2.1=92, 9316/2.1=89...(19) H ASN 84 - HG LEU 79 far 3 52 5 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 10045 from cnoeabs.peaks (7.57, 1.32, 25.93 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.92: H LYS 86 + HG2 LYS 85 OK 92 92 100 100 2.9-4.3 6974/1.8=84, 3.6/2573=82...(14) H LYS 86 - HG LEU 79 far 0 49 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 10046 from cnoeabs.peaks (7.55, 1.52, 25.93 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H LYS 86 + HG3 LYS 85 OK 100 100 100 100 3.5-4.4 6974=100, 6967/6962=88...(17) H TRP 88 - HG3 LYS 85 far 9 93 10 - 5.0-7.1 H ILE 91 - HG3 LYS 85 far 0 81 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 10047 from cnoeabs.peaks (-1.14, 1.30, 26.06 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: QG1 VAL 82 + HG LEU 87 OK 95 95 100 100 3.5-4.8 8883/2.1=91...(31) QG1 VAL 82 - HG LEU 79 poor 19 75 25 - 5.0-6.9 Violated in 1 structures by 0.01 A. Peak 10050 from cnoeabs.peaks (3.65, 3.93, 57.01 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 83 + HA LYS 86 OK 93 95 100 99 2.9-3.6 10011=80, 10048/6979=55...(13) Violated in 0 structures by 0.00 A. Peak 10051 from cnoeabs.peaks (0.72, 1.57, 28.74 ppm; 3.47 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HD2 LYS 85 OK 96 97 100 99 2.0-4.3 10040/3.0=53...(36) QD1 LEU 87 + HD3 LYS 85 OK 89 90 100 99 1.8-4.3 10040/3.0=53...(35) QD2 LEU 87 + HD2 LYS 85 OK 48 97 50 99 3.1-6.4 8897/3.6=31, ~10040=28...(38) QD2 LEU 87 + HD3 LYS 85 OK 45 91 50 99 2.5-6.0 8897/3.6=31, ~10040=28...(38) QD1 LEU 108 - HD3 LYS 85 far 0 58 0 - 8.8-13.1 QD1 LEU 108 - HD2 LYS 85 far 0 65 0 - 9.3-13.2 Violated in 1 structures by 0.01 A. Peak 10052 from cnoeabs.peaks (0.72, 2.95, 41.80 ppm; 4.43 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 87 + HE2 LYS 85 OK 99 99 100 100 1.9-5.1 10040/3.5=72...(41) QD2 LEU 87 + HE3 LYS 85 OK 97 97 100 100 1.9-5.3 ~10040=42, 8860/5.8=36...(42) QD1 LEU 87 + HE3 LYS 85 OK 97 97 100 100 1.8-5.2 10040/3.5=72...(39) QD2 LEU 87 + HE2 LYS 85 OK 84 99 85 100 1.9-5.8 ~10040=42, 8860/5.8=36...(42) QD2 LEU 108 - HE2 LYS 93 far 0 93 0 - 8.7-12.2 QD2 LEU 87 - HE2 LYS 93 far 0 99 0 - 9.6-12.5 QD2 LEU 108 - HE3 LYS 93 far 0 84 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 10053 from cnoeabs.peaks (-1.12, 3.93, 57.01 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA LYS 86 OK 99 99 100 100 3.6-4.0 8877/6991=93...(12) Violated in 0 structures by 0.00 A. Peak 10054 from cnoeabs.peaks (6.77, 2.18, 28.31 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: HZ3 TRP 17 - HB2 GLN 25 far 0 77 0 - 9.2-21.3 QE TYR 112 - HG2 PRO 129 far 0 56 0 - 9.6-11.8 Violated in 20 structures by 5.88 A. Peak 10055 from cnoeabs.peaks (-1.13, 0.71, 22.21 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 82 + QD2 LEU 87 OK 93 97 95 100 1.7-4.7 8883/2.1=70, 8808/3.1=57...(40) Violated in 15 structures by 0.47 A. Peak 10056 from cnoeabs.peaks (0.42, 1.30, 26.06 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 82 + HG LEU 87 OK 100 100 100 100 3.6-4.8 8882/2.1=96, 11566=90...(40) QD2 LEU 132 + HG LEU 79 OK 51 51 100 100 3.2-4.1 ~11004=56, 10979=56...(25) QG2 VAL 82 - HG LEU 79 far 4 84 5 - 5.2-6.1 HG2 LYS 114 - HG12 ILE 58 far 0 35 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 10058 from cnoeabs.peaks (7.19, 4.17, 60.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.99: HE3 TRP 88 + HA TRP 88 OK 99 99 100 100 2.0-2.8 2822=98, 8998/8976=49...(17) H GLU 37 - HA PHE 38 far 0 66 0 - 5.1-5.3 H LYS 36 - HA PHE 38 far 0 87 0 - 6.6-7.4 QD PHE 45 - HA PHE 38 far 0 53 0 - 7.3-8.5 QD PHE 45 - HA GLU 120 far 0 52 0 - 7.6-9.7 QD TYR 27 - HA PHE 38 far 0 87 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 10059 from cnoeabs.peaks (7.19, 3.07, 29.09 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + HB3 TRP 88 OK 99 99 100 100 2.9-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 10060 from cnoeabs.peaks (4.23, 0.71, 25.72 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.90: HA LYS 85 + QD1 LEU 87 OK 90 100 90 100 4.4-5.9 8860/2.1=89...(31) Violated in 17 structures by 0.53 A. Peak 10061 from cnoeabs.peaks (1.73, 0.71, 25.72 ppm; 3.57 A): 2 out of 5 assignments used, quality = 0.87: HB3 GLU 81 + QD1 LEU 87 OK 74 99 80 94 2.4-5.6 3.0/8789=39, 3.0/8892=38...(24) HB2 GLU 81 + QD1 LEU 87 OK 49 100 55 90 3.2-6.4 3.0/8789=39, 3.0/8892=38...(20) HG3 ARG 89 - QD1 LEU 87 far 0 98 0 - 6.2-9.5 HB ILE 83 - QD1 LEU 87 far 0 85 0 - 6.3-8.2 HB3 ARG 109 - QD1 LEU 87 far 0 96 0 - 9.5-11.5 Violated in 8 structures by 0.36 A. Peak 10062 from cnoeabs.peaks (0.32, 0.71, 25.72 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + QD1 LEU 87 OK 100 100 100 100 3.2-3.9 11029/8883=71...(22) Violated in 0 structures by 0.00 A. Peak 10063 from cnoeabs.peaks (1.05, 4.17, 60.43 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 1.9-2.6 8989=100, 1.8/10067=80...(20) HB2 LEU 116 - HA GLU 120 far 4 85 5 - 5.1-8.9 HG2 ARG 35 - HA PHE 38 far 0 57 0 - 8.1-9.8 HB2 LEU 116 - HA PHE 38 far 0 85 0 - 8.7-12.1 QG2 VAL 53 - HA PHE 38 far 0 85 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 10065 from cnoeabs.peaks (6.43, 6.53, 121.14 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + HZ3 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 10067 from cnoeabs.peaks (0.67, 6.83, 113.40 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + HZ2 TRP 88 OK 99 99 100 100 2.4-2.8 10039=99, 2541/10782=84...(31) HB3 LEU 116 - HZ2 TRP 88 far 0 97 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 10068 from cnoeabs.peaks (7.62, 4.29, 59.11 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: H LYS 93 + HA ARG 89 OK 100 100 100 100 4.0-4.7 7079=85, 3009/8947=73...(10) H LEU 97 - HA ARG 89 far 0 57 0 - 7.3-9.4 HD22 ASN 96 - HA ARG 89 far 0 83 0 - 9.3-12.4 Violated in 2 structures by 0.01 A. Peak 10069 from cnoeabs.peaks (7.55, 4.29, 59.11 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.90: H ILE 91 + HA ARG 89 OK 76 76 100 100 4.3-4.7 7029/3.5=77, 3.5/7064=77...(13) H TRP 88 + HA ARG 89 OK 57 90 100 63 5.2-5.4 7024/3.5=52, 8934/3.0=16 H LEU 95 - HA ARG 89 far 0 92 0 - 7.7-8.6 H LYS 86 - HA ARG 89 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 10071 from cnoeabs.peaks (2.75, 2.03, 28.78 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 76 + HB2 GLU 90 OK 96 100 100 96 1.9-3.7 10276/1.8=35...(15) HE3 LYS 76 + HB2 GLU 90 OK 95 98 100 97 1.9-4.1 8900/8898=36...(15) Violated in 0 structures by 0.00 A. Peak 10072 from cnoeabs.peaks (2.76, 2.27, 36.00 ppm; 4.18 A): 4 out of 7 assignments used, quality = 1.00: HE3 LYS 76 + HG2 GLU 90 OK 94 100 100 94 2.4-5.0 11642/3.0=25...(16) HE2 LYS 76 + HG2 GLU 90 OK 88 99 95 93 2.0-5.9 11642/3.0=26...(16) HE3 LYS 76 + HG3 GLU 90 OK 70 73 100 96 2.0-4.0 3.9/10972=29, 10210=26...(17) HE2 LYS 76 + HG3 GLU 90 OK 67 70 100 95 1.9-5.1 3.9/10972=29...(16) HE2 LYS 76 - HG3 GLU 75 poor 18 37 60 80 2.1-5.5 3.9/11553=21, ~8635=20...(16) HE3 LYS 76 - HG3 GLU 75 poor 11 38 30 - 3.7-5.9 HB3 ASP 137 - HG3 GLU 142 far 0 56 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 10076 from cnoeabs.peaks (0.72, 2.03, 28.78 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + HB2 GLU 90 OK 98 98 100 100 2.5-4.8 8898=97, 8642/3.0=56...(24) QD1 LEU 87 + HB2 GLU 90 OK 82 97 85 100 3.2-5.4 2.1/8898=83, ~8642=36...(23) QD1 LEU 108 - HB2 GLU 90 far 0 63 0 - 6.4-7.6 QD2 LEU 108 - HB2 GLU 90 far 0 96 0 - 7.2-9.6 Violated in 3 structures by 0.01 A. Peak 10077 from cnoeabs.peaks (0.32, 2.03, 28.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HB2 GLU 90 OK 100 100 100 100 2.4-3.0 2986/2923=81...(15) Violated in 0 structures by 0.00 A. Peak 10079 from cnoeabs.peaks (7.21, 1.42, 27.10 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 88 + HG12 ILE 91 OK 97 97 100 100 2.0-3.4 8993/2.1=87, 8998/3.2=86...(19) Violated in 0 structures by 0.00 A. Peak 10080 from cnoeabs.peaks (6.43, 0.93, 18.02 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QG2 ILE 91 OK 100 100 100 100 3.8-5.4 2.4/8999=87, 4.3/8998=63...(10) Violated in 9 structures by 0.08 A. Peak 10081 from cnoeabs.peaks (7.63, 0.93, 18.02 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.80: H LYS 93 + QG2 ILE 91 OK 80 100 80 100 5.2-5.8 3.2/7070=84...(12) H LEU 97 - QG2 ILE 91 far 0 71 0 - 6.4-7.6 H VAL 82 - QG2 ILE 91 far 0 100 0 - 6.7-7.2 H LEU 66 - QG2 ILE 91 far 0 96 0 - 7.6-8.3 HD22 ASN 96 - QG2 ILE 91 far 0 71 0 - 9.4-10.8 Violated in 20 structures by 0.75 A. Peak 10082 from cnoeabs.peaks (7.80, 0.93, 18.02 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.98: H GLY 94 + QG2 ILE 91 OK 98 98 100 100 4.6-5.6 9001/2963=81...(12) H THR 110 - QG2 ILE 91 far 0 83 0 - 7.9-9.3 Violated in 15 structures by 0.21 A. Peak 10083 from cnoeabs.peaks (8.01, 0.93, 18.02 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.97: H VAL 73 + QG2 ILE 91 OK 97 97 100 100 2.2-3.3 8996/2989=86, 8580=71...(27) H ALA 104 - QG2 ILE 91 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 10084 from cnoeabs.peaks (7.76, 2.39, 35.83 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + HB ILE 91 OK 100 100 100 100 5.0-5.4 7048/7055=93...(18) Violated in 18 structures by 0.13 A. Peak 10086 from cnoeabs.peaks (7.22, 1.15, 22.16 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.89: HE3 TRP 88 + QG2 THR 92 OK 89 89 100 100 3.4-4.1 9004/7076=70...(15) HE3 TRP 17 - QG2 THR 18 poor 5 40 60 20 3.4-8.7 4.8/10857=18, 4781=3 QD TYR 27 - QG2 THR 18 far 0 32 0 - 7.5-18.3 Violated in 0 structures by 0.00 A. Peak 10087 from cnoeabs.peaks (7.80, 1.15, 22.16 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.93: H GLY 94 + QG2 THR 92 OK 93 98 95 100 5.2-5.7 7096/3009=84...(12) H LEU 26 - QG2 THR 18 far 0 24 0 - 6.8-17.0 H TYR 27 - QG2 THR 18 far 0 31 0 - 7.2-18.4 H THR 110 - QG2 THR 92 far 0 83 0 - 7.8-8.4 Violated in 20 structures by 0.73 A. Peak 10088 from cnoeabs.peaks (7.53, 4.24, 67.71 ppm; 5.54 A): 2 out of 3 assignments used, quality = 1.00: H ILE 91 + HB THR 92 OK 100 100 100 100 6.2-6.4 9005/2.1=100...(12) H LEU 95 + HB THR 92 OK 98 98 100 100 4.8-5.5 3.9/9022=76...(15) H TRP 88 - HB THR 92 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 10090 from cnoeabs.peaks (8.07, 4.22, 58.90 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + HA LYS 93 OK 100 100 100 100 2.9-4.6 11692=99, 7130/9085=61...(12) Violated in 12 structures by 0.23 A. Peak 10092 from cnoeabs.peaks (8.68, 1.84, 32.09 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.70: H THR 92 + HB2 LYS 93 OK 70 100 70 100 5.3-5.9 3.2/7088=88, 9014/1.8=88...(18) H THR 92 - HB3 LYS 76 far 0 73 0 - 8.5-10.0 Violated in 20 structures by 0.89 A. Peak 10093 from cnoeabs.peaks (8.69, 1.89, 32.09 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.93: H THR 92 + HB3 LYS 93 OK 93 93 100 100 4.3-4.7 3.2/7089=83, 9014=74...(19) H VAL 53 - HB3 LYS 48 far 0 68 0 - 8.7-9.6 Violated in 19 structures by 0.17 A. Peak 10095 from cnoeabs.peaks (7.80, 3.65, 66.86 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.96: H GLY 94 + HA THR 92 OK 96 96 100 100 4.2-5.0 7096/3.6=92...(18) Violated in 0 structures by 0.00 A. Peak 10096 from cnoeabs.peaks (1.72, 1.15, 22.16 ppm; 3.46 A): 0 out of 8 assignments used, quality = 0.00: HG3 ARG 89 - QG2 THR 92 far 5 100 5 - 4.3-6.1 HB3 LEU 95 - QG2 THR 92 far 0 89 0 - 4.5-6.8 HB ILE 58 - QG2 THR 18 far 0 29 0 - 4.8-14.7 HB3 ARG 109 - QG2 THR 92 far 0 100 0 - 6.5-8.8 HG LEU 66 - QG2 THR 92 far 0 100 0 - 9.4-11.6 HB3 LEU 95 - QG2 THR 18 far 0 31 0 - 9.5-21.9 HD2 LYS 86 - QG2 THR 92 far 0 85 0 - 9.5-11.2 HG LEU 66 - QG2 THR 18 far 0 40 0 - 9.8-19.5 Violated in 20 structures by 1.10 A. Peak 10097 from cnoeabs.peaks (1.98, 1.15, 22.16 ppm; 3.87 A): 1 out of 11 assignments used, quality = 0.99: QE MET 59 + QG2 THR 92 OK 99 99 100 99 2.5-3.9 9200/9197=74...(13) HB2 LYS 61 - QG2 THR 18 far 1 22 5 - 4.5-13.7 HB VAL 63 - QG2 THR 18 far 0 39 0 - 6.4-13.9 QE MET 11 - QG2 THR 18 far 0 29 0 - 6.7-12.3 HB3 GLU 90 - QG2 THR 92 far 0 78 0 - 6.8-7.3 HB3 MET 11 - QG2 THR 18 far 0 27 0 - 6.9-15.5 HB2 GLN 111 - QG2 THR 92 far 0 93 0 - 7.1-8.7 QE MET 113 - QG2 THR 92 far 0 98 0 - 8.7-10.8 QE MET 11 - QG2 THR 92 far 0 85 0 - 9.5-17.5 HB2 GLN 111 - QG2 THR 18 far 0 34 0 - 9.8-21.2 QE MET 59 - QG2 THR 18 far 0 39 0 - 9.9-17.4 Violated in 1 structures by 0.00 A. Peak 10098 from cnoeabs.peaks (3.84, 1.15, 22.16 ppm; 5.60 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 104 + QG2 THR 92 OK 100 100 100 100 3.4-4.8 9194=100, 2.1/9197=99...(17) HB2 SER 100 - QG2 THR 92 far 0 97 0 - 6.9-10.0 HA LEU 66 - QG2 THR 92 far 0 87 0 - 8.1-9.4 HA LEU 72 - QG2 THR 92 far 0 99 0 - 8.4-9.2 HA MET 68 - QG2 THR 92 far 0 100 0 - 8.8-9.5 HA THR 110 - QG2 THR 92 far 0 60 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 10099 from cnoeabs.peaks (1.27, 1.15, 22.16 ppm; 2.54 A): 2 out of 9 assignments used, quality = 0.96: QB ALA 104 + QG2 THR 92 OK 88 92 100 96 1.7-3.0 9197=70, 2.1/9194=26...(17) HB3 LEU 97 + QG2 THR 92 OK 68 98 70 98 2.1-4.5 3.2/9027=35, 10105=30...(34) HG13 ILE 58 - QG2 THR 18 far 0 24 0 - 3.8-12.8 HG12 ILE 58 - QG2 THR 18 far 0 29 0 - 4.1-13.8 QG2 THR 99 - QG2 THR 92 far 0 99 0 - 4.4-8.7 HG2 LYS 61 - QG2 THR 18 far 0 40 0 - 5.9-14.8 HG3 LYS 61 - QG2 THR 18 far 0 39 0 - 6.1-15.6 QG2 THR 102 - QG2 THR 92 far 0 100 0 - 7.5-9.1 QG2 THR 99 - QG2 THR 18 far 0 39 0 - 9.3-21.7 Violated in 0 structures by 0.00 A. Peak 10100 from cnoeabs.peaks (1.42, 1.15, 22.16 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.87: HG12 ILE 91 + QG2 THR 92 OK 87 99 90 97 4.1-4.6 7057/9005=48...(11) HG2 LYS 24 - QG2 THR 18 far 2 38 5 - 4.1-17.8 HG3 LYS 93 - QG2 THR 92 far 0 100 0 - 7.0-7.6 HG2 LYS 86 - QG2 THR 92 far 0 60 0 - 9.6-10.9 Violated in 20 structures by 0.60 A. Peak 10101 from cnoeabs.peaks (1.27, 4.24, 67.71 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 104 + HB THR 92 OK 98 98 100 100 3.0-4.7 9197/2.1=93...(20) HB3 LEU 97 + HB THR 92 OK 92 92 100 100 1.5-4.8 1.8/9021=71...(35) QG2 THR 99 - HB THR 92 far 14 95 15 - 4.3-9.0 QG2 THR 102 - HB THR 92 far 0 100 0 - 9.4-12.0 HG LEU 87 - HB THR 92 far 0 60 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 10102 from cnoeabs.peaks (1.28, 3.65, 66.86 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.92: HB3 LEU 97 + HA THR 92 OK 85 85 100 100 1.9-5.2 3.2/9116=79...(41) QB ALA 104 + HA THR 92 OK 50 100 50 100 4.3-6.1 9197/3006=93...(15) QG2 THR 99 - HA THR 92 far 0 89 0 - 6.2-10.7 HG LEU 87 - HA THR 92 far 0 71 0 - 9.0-12.4 Violated in 1 structures by 0.01 A. Peak 10105 from cnoeabs.peaks (7.53, 4.22, 58.90 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.95: H LEU 95 + HA LYS 93 OK 95 96 100 99 3.6-4.4 7123/11692=75...(11) H ILE 91 - HA LYS 93 far 0 100 0 - 6.9-7.2 Violated in 1 structures by 0.01 A. Peak 10106 from cnoeabs.peaks (5.03, 1.84, 32.09 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.97: HG1 THR 92 + HB2 LYS 93 OK 97 98 100 99 4.7-5.5 9010/7088=85...(4) HG1 THR 92 - HB3 LYS 76 far 0 69 0 - 9.7-12.8 Violated in 3 structures by 0.01 A. Peak 10107 from cnoeabs.peaks (7.81, 1.65, 28.90 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.86: HE22 GLN 133 + HG13 ILE 136 OK 64 67 95 100 4.0-5.9 10456/2.3=82, ~9665=71...(8) H GLY 94 + HD3 LYS 93 OK 60 100 60 100 4.6-6.0 7100/3.4=85, 3044/3.4=84...(27) H THR 110 - HG13 ILE 136 lone 5 86 35 16 4.7-7.2 7309/3082=8, 7310/4235=8 H SER 44 - HD2 LYS 48 far 0 75 0 - 6.3-9.8 Violated in 5 structures by 0.04 A. Peak 10108 from cnoeabs.peaks (7.81, 1.68, 28.90 ppm; 5.68 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HD2 LYS 93 OK 100 100 100 100 3.9-5.4 7100/3069=98...(27) H SER 44 - HD2 LYS 48 poor 17 87 20 - 6.3-9.8 H SER 44 - HD3 LYS 48 far 0 99 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 10109 from cnoeabs.peaks (1.90, 3.96, 46.49 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: QE MET 68 + HA3 GLY 94 OK 99 100 100 99 3.0-4.6 8451/1.8=76...(10) HB3 LYS 93 + HA3 GLY 94 OK 97 97 100 100 5.1-5.7 7101/3.0=92, ~7100=75...(24) HB3 LEU 69 - HA3 GLY 94 far 0 100 0 - 8.7-11.0 HB3 ARG 89 - HA3 GLY 94 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 10110 from cnoeabs.peaks (1.90, 3.64, 46.49 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: QE MET 68 + HA2 GLY 94 OK 98 100 100 98 3.8-5.5 8451=59, 8421/1.8=58...(10) HB3 LYS 93 + HA2 GLY 94 OK 97 97 100 100 5.0-5.4 7101/7108=95, ~7100=82...(20) HB3 ARG 89 - HA2 GLY 94 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 10111 from cnoeabs.peaks (8.10, 3.96, 46.49 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.80: H ASN 96 + HA3 GLY 94 OK 80 81 100 100 4.4-5.9 7121/3.5=76, 9087=72...(6) Violated in 12 structures by 0.14 A. Peak 10112 from cnoeabs.peaks (8.10, 3.64, 46.49 ppm; 6.19 A): 1 out of 1 assignment used, quality = 0.90: H ASN 96 + HA2 GLY 94 OK 90 90 100 100 4.4-5.9 10111/1.8=95...(9) Violated in 0 structures by 0.00 A. Peak 10114 from cnoeabs.peaks (4.19, 0.82, 26.88 ppm; 4.55 A): 3 out of 10 assignments used, quality = 1.00: HA PHE 43 + HG LEU 42 OK 99 99 100 100 2.9-3.5 8157/2.1=66, 2.8/6328=65...(17) HA LEU 64 + QD1 LEU 95 OK 52 76 95 72 3.0-5.5 9838/2.1=47...(7) HA LYS 93 + QD1 LEU 95 OK 21 73 30 96 4.0-6.6 4.8/9067=53...(11) HA TRP 88 - QD1 LEU 95 far 0 73 0 - 6.0-7.5 HA PHE 67 - QD1 LEU 95 far 0 100 0 - 6.5-8.8 HA PHE 38 - HG LEU 42 far 0 69 0 - 7.2-8.0 HA PHE 67 - HG LEU 42 far 0 100 0 - 7.2-8.9 HA PHE 45 - HG LEU 42 far 0 72 0 - 7.2-8.0 HG1 THR 74 - QD1 LEU 95 far 0 73 0 - 8.1-10.3 HA ILE 101 - QD1 LEU 95 far 0 85 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10115 from cnoeabs.peaks (2.52, 0.78, 22.75 ppm; 3.92 A): 2 out of 2 assignments used, quality = 0.91: HG3 MET 68 + QD2 LEU 95 OK 89 89 100 100 1.9-3.5 1.8/8428=91, 8427=82...(29) HG3 MET 68 + QD2 LEU 72 OK 23 35 70 96 4.5-6.1 3.3/8424=45, ~9910=34...(17) Violated in 0 structures by 0.00 A. Peak 10116 from cnoeabs.peaks (1.00, 0.82, 26.88 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 116 + HG LEU 42 OK 99 99 100 100 3.2-4.1 9391/2.1=71, 9392/2.1=70...(19) QD2 LEU 69 + QD1 LEU 95 OK 81 99 85 96 3.2-4.8 3.2/9073=41, 2.1/9074=38...(24) QD1 LEU 116 - QD1 LEU 95 far 0 93 0 - 5.0-7.3 HB2 LEU 39 - HG LEU 42 far 0 74 0 - 5.3-7.8 QD1 LEU 116 - HG LEU 42 far 0 92 0 - 5.4-6.5 QD2 LEU 116 - QD1 LEU 95 far 0 100 0 - 6.7-8.9 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 8.2-9.4 QG2 THR 110 - QD1 LEU 95 far 0 60 0 - 8.8-11.7 Violated in 8 structures by 0.06 A. Peak 10117 from cnoeabs.peaks (1.28, 0.82, 26.88 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.70: HB3 LEU 97 + QD1 LEU 95 OK 70 71 100 99 1.9-5.0 9088/7129=41...(39) QB ALA 104 - QD1 LEU 95 far 5 100 5 - 5.1-7.0 QG2 THR 99 - QD1 LEU 95 far 0 76 0 - 7.1-10.7 HG13 ILE 58 - QD1 LEU 95 far 0 99 0 - 8.4-12.5 HG LEU 87 - QD1 LEU 95 far 0 85 0 - 8.5-12.3 HG12 ILE 58 - QD1 LEU 95 far 0 100 0 - 9.1-12.1 Violated in 6 structures by 0.17 A. Peak 10118 from cnoeabs.peaks (7.65, 0.82, 26.88 ppm; 4.88 A): 3 out of 5 assignments used, quality = 1.00: H LEU 97 + QD1 LEU 95 OK 100 100 100 100 1.9-4.5 11419/2.1=91...(20) H LYS 93 + QD1 LEU 95 OK 65 65 100 99 3.6-5.7 3.6/9067=80, 9035/2.1=46...(17) H LEU 66 + QD1 LEU 95 OK 47 97 60 80 4.9-7.4 11441/2.1=55...(7) H LEU 66 - HG LEU 42 far 0 96 0 - 7.7-9.8 H VAL 82 - QD1 LEU 95 far 0 89 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 10119 from cnoeabs.peaks (8.08, 0.82, 26.88 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + QD1 LEU 95 OK 100 100 100 100 1.9-4.5 7129=100, 7128/2.1=100...(24) Violated in 0 structures by 0.00 A. Peak 10120 from cnoeabs.peaks (0.78, 3.11, 37.09 ppm; 5.81 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 95 + HB3 ASN 96 OK 99 99 100 100 3.8-6.3 7128/3181=96...(15) QD2 LEU 72 - HB3 ASN 96 far 0 78 0 - 7.3-9.6 QD1 LEU 72 - HB3 ASN 96 far 0 68 0 - 7.3-10.9 Violated in 11 structures by 0.15 A. Peak 10121 from cnoeabs.peaks (0.77, 2.74, 37.09 ppm; 5.43 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 95 + HB2 ASN 96 OK 100 100 100 100 3.2-6.3 7128/7131=92...(13) QD1 LEU 72 - HB2 ASN 96 far 0 90 0 - 6.7-10.6 QD1 LEU 108 - HB2 ASN 96 far 0 65 0 - 6.7-10.1 QD2 LEU 72 - HB2 ASN 96 far 0 96 0 - 6.9-9.0 Violated in 14 structures by 0.34 A. Peak 10122 from cnoeabs.peaks (4.24, 3.11, 37.09 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.39: HA LEU 95 + HB3 ASN 96 OK 39 60 65 99 4.4-5.4 10123/1.8=74...(10) HA LYS 93 - HB3 ASN 96 far 4 71 5 - 4.7-7.4 HB THR 92 - HB3 ASN 96 far 0 100 0 - 6.6-8.1 HB THR 99 - HB3 ASN 96 far 0 76 0 - 8.3-11.5 Violated in 20 structures by 0.79 A. Peak 10123 from cnoeabs.peaks (4.25, 2.74, 37.09 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.65: HA LEU 95 + HB2 ASN 96 OK 65 65 100 99 4.1-4.5 10122/1.8=78...(9) HA LYS 93 - HB2 ASN 96 far 0 65 0 - 5.1-7.6 HB THR 92 - HB2 ASN 96 far 0 100 0 - 7.1-8.1 HB THR 99 - HB2 ASN 96 far 0 81 0 - 8.4-11.5 Violated in 14 structures by 0.12 A. Peak 10128 from cnoeabs.peaks (1.15, 1.60, 41.43 ppm; 3.78 A): 1 out of 9 assignments used, quality = 1.00: QG2 THR 92 + HB2 LEU 97 OK 100 100 100 100 2.5-4.5 9027/3.2=75...(40) QD1 LEU 69 - HB2 LEU 97 far 0 93 0 - 5.0-7.5 HG LEU 64 - HB2 LEU 97 far 0 93 0 - 6.0-11.0 QD1 LEU 69 - HB2 LEU 79 far 0 64 0 - 7.3-9.1 HG2 LYS 76 - HB2 LEU 79 far 0 67 0 - 8.6-11.7 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 9.1-11.1 QD1 LEU 26 - HB2 LEU 97 far 0 65 0 - 9.8-13.4 QG2 THR 92 - HB2 LEU 79 far 0 74 0 - 9.8-11.8 HB2 LEU 72 - HB2 LEU 97 far 0 93 0 - 10.0-12.5 Violated in 7 structures by 0.11 A. Peak 10129 from cnoeabs.peaks (1.17, 1.26, 41.43 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 92 + HB3 LEU 97 OK 97 97 100 100 2.1-4.5 10104/1.8=82...(36) QD1 LEU 69 - HB3 LEU 97 poor 19 100 35 54 4.3-7.0 9074/10096=23...(6) HB3 LEU 108 - HB3 LEU 97 far 0 81 0 - 6.4-9.4 HG LEU 64 - HB3 LEU 97 far 0 65 0 - 6.9-10.7 HB2 LEU 72 - HB3 LEU 97 far 0 100 0 - 8.5-11.5 QD1 LEU 26 - HB3 LEU 97 far 0 93 0 - 9.8-13.3 Violated in 1 structures by 0.02 A. Peak 10130 from cnoeabs.peaks (2.00, 0.85, 22.50 ppm; 3.34 A): 2 out of 10 assignments used, quality = 0.83: QE MET 59 + QD2 LEU 97 OK 73 99 80 93 2.4-4.8 9129/2.1=42...(21) QE MET 59 + QD1 LEU 64 OK 36 79 55 83 2.4-5.2 10409/2.1=42, ~8374=20...(16) HB2 GLN 111 - QD1 LEU 64 far 4 82 5 - 3.9-5.5 HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.3-11.8 HB VAL 63 - QD1 LEU 64 far 0 80 0 - 7.0-7.3 HB2 GLN 111 - QD2 LEU 97 far 0 100 0 - 7.1-10.3 QE MET 11 - QD2 LEU 97 far 0 99 0 - 8.0-15.3 QE MET 113 - QD1 LEU 64 far 0 81 0 - 8.1-9.8 HB3 GLU 90 - QD2 LEU 97 far 0 98 0 - 8.9-11.1 HB3 GLU 90 - QD1 LEU 64 far 0 78 0 - 10.0-11.2 Violated in 11 structures by 0.18 A. Peak 10131 from cnoeabs.peaks (1.90, 0.85, 22.50 ppm; 3.28 A): 2 out of 18 assignments used, quality = 0.91: HB3 LEU 69 + QD1 LEU 64 OK 77 81 100 95 2.6-4.2 11377/2.1=28, ~10625=27...(22) HB2 MET 59 + QD2 LEU 97 OK 61 85 75 95 1.9-6.0 1.8/10627=51...(19) HB2 MET 59 - QD1 LEU 64 poor 16 63 25 - 4.0-6.2 HB3 GLN 111 - QD1 LEU 64 far 12 82 15 - 4.0-5.5 HB ILE 101 - QD2 LEU 97 far 10 100 10 - 3.4-6.9 HB2 GLN 62 - QD2 LEU 97 far 7 68 10 - 3.7-9.1 QE MET 68 - QD1 LEU 64 far 0 79 0 - 5.7-6.3 HB3 LYS 93 - QD2 LEU 97 far 0 98 0 - 5.8-8.1 QE MET 68 - QD2 LEU 97 far 0 99 0 - 6.6-9.8 HB3 LEU 69 - QD2 LEU 97 far 0 100 0 - 6.7-11.3 HB3 GLN 111 - QD2 LEU 97 far 0 100 0 - 6.8-9.5 HG2 PRO 12 - QD2 LEU 97 far 0 68 0 - 6.9-19.2 HB3 ARG 89 - QD2 LEU 97 far 0 100 0 - 7.0-10.6 HB2 GLN 62 - QD1 LEU 64 far 0 49 0 - 7.2-9.2 HB ILE 101 - QD1 LEU 64 far 0 82 0 - 7.9-10.0 HG3 PRO 12 - QD2 LEU 97 far 0 76 0 - 8.1-20.2 HB3 LYS 93 - QD1 LEU 64 far 0 78 0 - 8.8-10.4 HG13 ILE 83 - QD1 LEU 64 far 0 72 0 - 9.9-10.5 Violated in 7 structures by 0.12 A. Peak 10132 from cnoeabs.peaks (1.88, 0.88, 26.03 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.42: HB ILE 101 + QD1 LEU 97 OK 42 89 50 95 3.0-6.2 ~10179=34, 9025/9027=34...(26) HB3 LYS 93 - QD1 LEU 97 far 5 99 5 - 4.4-8.1 HB3 GLN 111 - QD1 LEU 97 far 0 93 0 - 5.2-10.1 HG LEU 69 - QD1 LEU 97 far 0 73 0 - 5.3-8.7 HB3 LEU 69 - QD1 LEU 97 far 0 81 0 - 5.3-10.1 HB3 ARG 89 - QD1 LEU 97 far 0 90 0 - 6.2-9.2 QE MET 68 - QD1 LEU 97 far 0 76 0 - 6.2-8.6 Violated in 13 structures by 0.87 A. Peak 10133 from cnoeabs.peaks (8.08, 0.88, 26.03 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: H ASN 96 + QD1 LEU 97 OK 100 100 100 100 2.3-5.6 7149/7160=97...(15) H ASP 16 - QD1 LEU 97 far 0 92 0 - 9.3-16.1 Violated in 3 structures by 0.01 A. Peak 10134 from cnoeabs.peaks (8.24, 0.88, 26.03 ppm; 6.33 A): 2 out of 2 assignments used, quality = 0.76: H ALA 105 + QD1 LEU 97 OK 64 87 90 82 4.5-7.4 2.9/10110=35...(8) H THR 102 + QD1 LEU 97 OK 32 99 35 93 5.6-9.2 4.3/10132=89...(6) Violated in 6 structures by 0.13 A. Peak 10136 from cnoeabs.peaks (8.68, 0.88, 26.03 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: H THR 92 + QD1 LEU 97 OK 100 100 100 100 4.0-5.9 2.9/9116=95...(23) Violated in 6 structures by 0.06 A. Peak 10137 from cnoeabs.peaks (7.54, 0.85, 22.50 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.79: H LEU 95 + QD2 LEU 97 OK 79 100 80 99 4.2-7.0 9098/7159=72...(14) H LEU 95 - QD1 LEU 64 far 0 82 0 - 5.4-7.4 H ILE 91 - QD2 LEU 97 far 0 98 0 - 7.0-9.2 H ILE 91 - QD1 LEU 64 far 0 78 0 - 7.5-8.8 H TRP 88 - QD2 LEU 97 far 0 100 0 - 9.0-11.5 H TRP 88 - QD1 LEU 64 far 0 82 0 - 9.6-10.8 Violated in 17 structures by 0.75 A. Peak 10138 from cnoeabs.peaks (8.08, 0.85, 22.50 ppm; 5.39 A): 1 out of 4 assignments used, quality = 1.00: H ASN 96 + QD2 LEU 97 OK 100 100 100 100 2.9-5.4 7149/7159=97...(17) H ASN 96 - QD1 LEU 64 poor 19 82 50 47 5.0-7.0 10133/3228=12...(8) H ASP 16 - QD2 LEU 97 far 0 87 0 - 8.3-15.6 H ASP 16 - QD1 LEU 64 far 0 65 0 - 9.9-14.5 Violated in 1 structures by 0.00 A. Peak 10139 from cnoeabs.peaks (7.81, 1.68, 26.52 ppm; 5.47 A): 3 out of 4 assignments used, quality = 0.98: H TYR 27 + HG LEU 26 OK 88 88 100 100 4.2-5.4 3.9/6083=85, 6091/3.0=51...(15) H LEU 26 + HG LEU 26 OK 81 81 100 100 2.4-4.5 5.3=100 H GLY 94 + HG LEU 97 OK 24 100 25 98 5.9-9.3 7110/10140=72, ~9034=47...(14) H ARG 55 - HG LEU 26 far 0 55 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 10140 from cnoeabs.peaks (7.54, 1.68, 26.52 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.80: H LEU 95 + HG LEU 97 OK 80 100 80 100 3.8-7.9 10137/2.1=91...(18) H ILE 91 - HG LEU 97 far 0 95 0 - 7.2-10.1 H TRP 88 - HG LEU 97 far 0 99 0 - 9.3-12.3 Violated in 6 structures by 0.39 A. Peak 10142 from cnoeabs.peaks (1.49, 2.06, 27.30 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 100 100 100 100 1.7-4.6 9141/2.3=55, ~9175=53...(38) HG13 ILE 101 + HG2 PRO 98 OK 87 87 100 100 1.6-3.3 3341/10535=69...(39) HG3 PRO 57 - HG2 PRO 98 far 0 46 0 - 9.0-15.5 HG3 PRO 57 - HG3 PRO 98 far 0 60 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 10143 from cnoeabs.peaks (1.61, 2.06, 27.30 ppm; 5.00 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 97 + HG3 PRO 98 OK 99 99 100 100 3.7-5.7 9134/2.3=86, 9111/2.3=83...(36) HB2 LEU 97 + HG2 PRO 98 OK 84 84 100 100 3.7-4.7 9134/2.3=86, 9111/2.3=83...(38) HD2 LYS 61 - HG3 PRO 98 far 8 85 10 - 5.4-10.4 HD3 LYS 61 - HG3 PRO 98 far 4 85 5 - 5.4-10.1 HB3 LEU 64 - HG3 PRO 98 far 0 100 0 - 6.1-13.3 HB3 LEU 64 - HG2 PRO 98 far 0 86 0 - 6.2-12.8 HG LEU 108 - HG2 PRO 98 far 0 86 0 - 6.4-10.7 HD2 LYS 61 - HG2 PRO 98 far 0 68 0 - 6.7-10.6 HG LEU 108 - HG3 PRO 98 far 0 100 0 - 6.8-11.6 HD3 LYS 61 - HG2 PRO 98 far 0 68 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 10144 from cnoeabs.peaks (8.20, 2.35, 32.00 ppm; 6.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 10145 from cnoeabs.peaks (7.72, 2.35, 32.00 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.99: H SER 100 + HB2 PRO 98 OK 99 100 100 99 2.6-4.7 9167=75, 4.6/3265=55...(10) H GLN 62 - HB2 PRO 98 far 0 100 0 - 5.6-10.6 Violated in 0 structures by 0.00 A. Peak 10146 from cnoeabs.peaks (7.42, 2.35, 32.00 ppm; 6.11 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + HB2 PRO 98 OK 99 99 100 100 3.0-5.4 7191/9141=85...(9) Violated in 0 structures by 0.00 A. Peak 10147 from cnoeabs.peaks (8.29, 2.06, 27.30 ppm; 4.96 A): 2 out of 4 assignments used, quality = 0.87: H THR 99 + HG3 PRO 98 OK 71 73 100 97 3.6-5.8 7163/2.3=56, 7162/3.8=52...(12) H THR 99 + HG2 PRO 98 OK 56 57 100 98 3.1-5.8 7163/2.3=56, 7162/3.8=52...(12) H LEU 64 - HG3 PRO 98 far 0 100 0 - 6.8-13.3 H LEU 64 - HG2 PRO 98 far 0 87 0 - 7.4-12.9 Violated in 0 structures by 0.00 A. Peak 10148 from cnoeabs.peaks (8.25, 4.24, 67.71 ppm; 5.26 A): 0 out of 2 assignments used, quality = 0.00: H ALA 105 - HB THR 92 far 5 99 5 - 5.6-7.6 H THR 102 - HB THR 92 far 0 100 0 - 8.4-11.6 Violated in 20 structures by 1.55 A. Peak 10149 from cnoeabs.peaks (7.72, 4.27, 68.69 ppm; 5.53 A): 1 out of 2 assignments used, quality = 1.00: H SER 100 + HB THR 99 OK 100 100 100 100 3.9-4.6 4.4=100 H PHE 106 - HB THR 99 far 0 65 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 10150 from cnoeabs.peaks (7.72, 1.26, 21.65 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: H SER 100 + QG2 THR 99 OK 100 100 100 100 2.1-3.7 4.0=100 H GLN 62 - QG2 THR 99 far 0 99 0 - 8.7-12.8 H PHE 106 - QG2 THR 99 far 0 65 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 10152 from cnoeabs.peaks (7.43, 4.10, 62.91 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + HA THR 99 OK 99 100 100 99 3.4-4.2 10175=83, 7181/3.6=66...(9) Violated in 0 structures by 0.00 A. Peak 10153 from cnoeabs.peaks (7.42, 1.26, 21.65 ppm; 6.07 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + QG2 THR 99 OK 99 99 100 100 4.0-5.1 10175/3.2=93...(7) Violated in 0 structures by 0.00 A. Peak 10154 from cnoeabs.peaks (7.61, 1.26, 21.65 ppm; 5.91 A): 1 out of 2 assignments used, quality = 0.47: H LYS 93 + QG2 THR 99 OK 47 98 55 86 4.4-10.1 10068/8949=66...(6) HD22 ASN 96 - QG2 THR 99 far 14 97 15 - 6.0-9.5 Violated in 14 structures by 1.50 A. Peak 10156 from cnoeabs.peaks (8.27, 3.83, 62.85 ppm; 6.57 A): 1 out of 2 assignments used, quality = 0.46: H THR 102 + HB2 SER 100 OK 46 60 100 76 5.9-7.4 4.6/7185=51, 4.3/9168=30...(5) H ALA 105 - HB2 SER 100 far 0 87 0 - 8.5-11.9 Violated in 8 structures by 0.18 A. Peak 10157 from cnoeabs.peaks (3.23, 1.26, 21.65 ppm; 6.44 A): 2 out of 2 assignments used, quality = 0.83: HD3 ARG 89 + QG2 THR 99 OK 62 100 65 96 3.3-11.6 3.0/9154=77, 5.5/8949=68...(7) HD2 ARG 89 + QG2 THR 99 OK 56 90 65 96 2.7-10.6 3.0/9154=77, 5.5/8949=68...(8) Violated in 7 structures by 0.77 A. Peak 10158 from cnoeabs.peaks (2.92, 1.26, 21.65 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.56: HE3 LYS 93 + QG2 THR 99 OK 37 85 60 73 4.1-9.9 7.3/10154=49...(4) HE2 LYS 93 + QG2 THR 99 OK 30 60 70 72 4.2-10.4 7.3/10154=49...(4) HE2 LYS 61 - QG2 THR 99 far 5 93 5 - 7.4-14.7 HE3 LYS 61 - QG2 THR 99 far 0 93 0 - 8.3-14.1 Violated in 7 structures by 0.35 A. Peak 10159 from cnoeabs.peaks (3.99, 1.26, 21.65 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.64: HB3 SER 100 + QG2 THR 99 OK 64 71 100 90 3.0-4.1 1.8/10119=64...(5) HB THR 107 - QG2 THR 99 far 0 57 0 - 9.1-12.9 HB2 SER 103 - QG2 THR 99 far 0 71 0 - 9.8-12.7 HB3 SER 103 - QG2 THR 99 far 0 73 0 - 9.9-12.8 Violated in 8 structures by 0.07 A. Peak 10160 from cnoeabs.peaks (3.82, 1.26, 21.65 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.91: HB2 SER 100 + QG2 THR 99 OK 91 92 100 99 2.9-4.3 1.8/10118=94...(6) HA ALA 104 - QG2 THR 99 far 0 73 0 - 6.9-10.7 Violated in 2 structures by 0.02 A. Peak 10161 from cnoeabs.peaks (3.84, 4.10, 62.91 ppm; 4.16 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 104 - HA THR 99 poor 20 100 20 - 4.8-9.7 HB2 SER 100 - HA THR 99 far 5 100 5 - 5.0-6.5 HA3 GLY 50 - HA PRO 52 far 0 85 0 - 6.1-7.6 HD2 PRO 118 - HA PRO 52 far 0 94 0 - 8.7-10.9 Violated in 20 structures by 0.62 A. Peak 10162 from cnoeabs.peaks (1.16, 4.27, 68.69 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.60: QG2 THR 92 + HB THR 99 OK 60 100 65 92 3.4-9.1 10120/3292=78...(8) QD1 LEU 69 - HB THR 99 far 0 97 0 - 7.6-13.4 HB2 LEU 72 - HB THR 99 far 0 97 0 - 9.7-16.4 Violated in 12 structures by 1.35 A. Peak 10163 from cnoeabs.peaks (1.15, 4.10, 62.91 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.54: QG2 THR 92 + HA THR 99 OK 54 100 70 78 2.1-7.4 10162/3292=59...(8) QD1 LEU 69 - HA THR 99 far 0 93 0 - 7.3-12.0 QD1 LEU 26 - HA PRO 52 far 0 59 0 - 9.3-13.3 Violated in 9 structures by 0.84 A. Peak 10164 from cnoeabs.peaks (1.47, 1.26, 21.65 ppm; 3.12 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 101 - QG2 THR 99 far 0 73 0 - 5.7-7.3 Violated in 20 structures by 3.05 A. Peak 10166 from cnoeabs.peaks (7.43, 4.01, 62.85 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H ILE 101 + HB3 SER 100 OK 100 100 100 100 3.6-4.5 4.5=100 HD22 ASN 84 - HB3 SER 138 far 0 80 0 - 6.4-8.4 HD22 ASN 84 - HB2 SER 138 far 0 80 0 - 7.0-9.2 H ILE 101 - HB2 SER 103 far 0 76 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 10169 from cnoeabs.peaks (2.96, 4.03, 62.73 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.66: HB2 PHE 106 + HB2 SER 103 OK 66 66 100 100 1.9-3.9 10146/1.8=85...(15) HB2 HIS 14 - HA VAL 63 far 3 60 5 - 5.3-12.6 HE2 LYS 61 - HB3 SER 100 far 0 60 0 - 6.9-14.9 HE3 LYS 61 - HB3 SER 100 far 0 60 0 - 7.6-15.0 HE2 LYS 93 - HB3 SER 100 far 0 78 0 - 8.3-16.7 HE3 LYS 93 - HB3 SER 100 far 0 68 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 10170 from cnoeabs.peaks (3.13, 4.03, 62.73 ppm; 4.77 A): 1 out of 7 assignments used, quality = 0.65: HB3 PHE 106 + HB2 SER 103 OK 65 65 100 100 1.9-4.5 10145/1.8=92...(15) HD3 ARG 145 - HB2 SER 103 far 3 61 5 - 4.5-23.3 HD2 ARG 145 - HB2 SER 103 far 3 60 5 - 5.0-23.7 HA ALA 105 - HB2 SER 103 far 0 51 0 - 6.4-7.2 HD2 ARG 109 - HB2 SER 103 far 0 57 0 - 7.1-10.4 HB3 ASN 96 - HA VAL 63 far 0 90 0 - 7.8-14.0 HB2 TRP 17 - HA VAL 63 far 0 65 0 - 8.7-17.7 Violated in 0 structures by 0.00 A. Peak 10171 from cnoeabs.peaks (7.65, 0.89, 13.44 ppm; 6.08 A): 1 out of 3 assignments used, quality = 0.80: H LEU 97 + QD1 ILE 101 OK 80 100 80 100 4.5-7.8 7156/10130=98...(12) H LYS 93 - QD1 ILE 101 poor 7 71 30 34 5.6-10.0 4.7/9019=17, 3202/3208=9...(4) H LEU 66 - QD1 ILE 101 far 0 99 0 - 9.8-13.7 Violated in 9 structures by 0.39 A. Peak 10172 from cnoeabs.peaks (8.25, 0.89, 13.44 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: H THR 102 + QD1 ILE 101 OK 100 100 100 100 3.4-5.4 3.6/3361=82, 4.3/3362=76...(17) H ALA 105 + QD1 ILE 101 OK 41 99 45 92 4.7-7.5 9217/3.1=60...(9) Violated in 1 structures by 0.00 A. Peak 10173 from cnoeabs.peaks (8.25, 1.23, 26.96 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.99: H THR 102 + HG12 ILE 101 OK 99 99 100 100 2.7-5.3 3.6/3324=86, 4.6/3344=65...(8) H ALA 105 - HG12 ILE 101 far 0 100 0 - 6.7-8.6 H GLY 125 - HD3 LYS 123 far 0 50 0 - 7.0-10.2 H LEU 39 - HD3 LYS 123 far 0 54 0 - 8.4-14.6 Violated in 4 structures by 0.04 A. Peak 10174 from cnoeabs.peaks (8.46, 1.23, 26.96 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.69: H LYS 123 + HD3 LYS 123 OK 69 69 100 100 2.9-5.0 7535=90, 4151/1.8=88...(24) H GLY 15 - HG12 ILE 101 far 0 100 0 - 9.7-23.2 Violated in 1 structures by 0.00 A. Peak 10176 from cnoeabs.peaks (1.28, 1.90, 37.21 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 104 + HB ILE 101 OK 100 100 100 100 1.8-2.9 9199=100, 10181/2.1=56...(25) HB3 LEU 97 - HB ILE 101 far 0 81 0 - 4.6-7.4 QG2 THR 99 - HB ILE 101 far 0 85 0 - 5.4-6.9 QG2 THR 102 - HB ILE 101 far 0 97 0 - 5.9-6.7 HG3 LYS 61 - HB ILE 101 far 0 85 0 - 8.3-12.1 HG2 LYS 61 - HB ILE 101 far 0 95 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 10177 from cnoeabs.peaks (1.32, 0.89, 13.44 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.75: QB ALA 60 + QD1 ILE 101 OK 75 83 95 95 1.8-5.0 8319=48, 9145/9175=27...(23) HG13 ILE 58 - QD1 ILE 101 far 0 63 0 - 8.5-12.0 Violated in 8 structures by 0.14 A. Peak 10178 from cnoeabs.peaks (1.62, 0.89, 13.44 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.63: HB2 LEU 97 + QD1 ILE 101 OK 63 92 70 99 1.8-5.7 3.0/10179=48, 3201=36...(32) HD2 LYS 61 - QD1 ILE 101 far 0 65 0 - 4.5-9.4 HG LEU 108 - QD1 ILE 101 far 0 95 0 - 4.6-8.3 HB3 LEU 64 - QD1 ILE 101 far 0 100 0 - 5.1-10.0 HD3 LYS 61 - QD1 ILE 101 far 0 65 0 - 5.1-9.6 HD3 LYS 93 - QD1 ILE 101 far 0 57 0 - 6.0-11.2 HB2 PRO 57 - QD1 ILE 101 far 0 60 0 - 6.5-11.5 Violated in 10 structures by 0.51 A. Peak 10179 from cnoeabs.peaks (1.70, 0.89, 13.44 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.28: HG LEU 97 + QD1 ILE 101 OK 28 85 35 95 2.3-8.0 3.0/10178=61, ~10132=27...(23) HG3 ARG 89 - QD1 ILE 101 far 0 78 0 - 5.8-12.3 HB3 LEU 95 - QD1 ILE 101 far 0 100 0 - 6.5-11.2 HB ILE 58 - QD1 ILE 101 far 0 100 0 - 6.7-10.9 HD2 LYS 93 - QD1 ILE 101 far 0 71 0 - 7.0-12.1 HB3 ARG 109 - QD1 ILE 101 far 0 85 0 - 9.4-12.6 Violated in 17 structures by 1.67 A. Peak 10180 from cnoeabs.peaks (2.04, 1.49, 26.96 ppm; 3.74 A): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG13 ILE 101 OK 97 97 100 100 1.6-3.3 10535/3341=53...(39) HG3 PRO 98 + HG13 ILE 101 OK 78 78 100 100 1.7-4.6 2.3/9141=43, ~9175=43...(38) Violated in 0 structures by 0.00 A. Peak 10181 from cnoeabs.peaks (1.30, 0.88, 17.37 ppm; 2.76 A): 1 out of 8 assignments used, quality = 0.90: QB ALA 104 + QG2 ILE 101 OK 90 92 100 98 1.8-3.6 2.1/9169=46, 9195=42...(24) HG12 ILE 58 - QG2 ILE 56 poor 15 44 35 - 2.2-5.5 HG13 ILE 58 - QG2 ILE 56 far 5 47 10 - 2.7-6.8 QG2 THR 102 - QG2 ILE 101 far 0 63 0 - 4.2-4.9 HG3 LYS 24 - QG2 ILE 56 far 0 46 0 - 7.7-10.8 HG12 ILE 58 - QG2 ILE 101 far 0 97 0 - 8.6-11.7 HG13 ILE 58 - QG2 ILE 101 far 0 99 0 - 8.7-11.8 QB ALA 104 - QG2 ILE 56 far 0 40 0 - 9.5-11.3 Violated in 10 structures by 0.14 A. Peak 10182 from cnoeabs.peaks (2.32, 1.49, 26.96 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.73: HB2 PRO 98 + HG13 ILE 101 OK 73 73 100 100 1.9-5.6 3.0/9171=67...(36) Violated in 1 structures by 0.03 A. Peak 10183 from cnoeabs.peaks (3.44, 1.49, 26.96 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.95: HD2 PRO 98 + HG13 ILE 101 OK 95 95 100 100 1.7-5.3 9175/2.1=99, 1.8/9171=83...(31) Violated in 1 structures by 0.01 A. Peak 10184 from cnoeabs.peaks (4.53, 1.90, 37.21 ppm; 5.39 A): 2 out of 3 assignments used, quality = 0.60: HA PRO 98 + HB ILE 101 OK 50 90 55 100 4.4-7.7 9140/3362=65, ~8304=60...(13) HA LEU 97 + HB ILE 101 OK 20 81 25 100 5.3-8.3 3.7/10132=67...(18) HA MET 59 - HB ILE 101 poor 18 60 30 - 5.4-9.1 Violated in 13 structures by 0.32 A. Peak 10185 from cnoeabs.peaks (8.00, 4.21, 63.05 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.99: H ALA 104 + HA THR 102 OK 99 100 100 100 3.7-4.8 3.6/10186=91...(9) H ARG 145 - HA THR 102 far 5 100 5 - 6.6-19.6 Violated in 0 structures by 0.00 A. Peak 10186 from cnoeabs.peaks (4.46, 4.21, 63.05 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.90: HA SER 103 + HA THR 102 OK 90 100 100 90 4.4-4.6 10187/3371=52, 10151=36...(9) Violated in 20 structures by 0.57 A. Peak 10187 from cnoeabs.peaks (4.47, 1.27, 22.25 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.97: HA SER 103 + QG2 THR 102 OK 97 100 100 97 3.6-4.5 10186/3371=74, 10509=68...(6) HA ASP 13 - QG2 THR 102 far 0 76 0 - 8.5-23.7 Violated in 5 structures by 0.01 A. Peak 10189 from cnoeabs.peaks (7.14, 3.96, 62.40 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 106 + HB3 SER 103 OK 100 100 100 100 3.0-5.0 2.5/10145=97...(16) Violated in 0 structures by 0.00 A. Peak 10190 from cnoeabs.peaks (8.47, 1.28, 18.55 ppm; 4.93 A): 0 out of 0 assignments used, quality = 0.00: Peak 10191 from cnoeabs.peaks (8.14, 1.28, 18.55 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: H THR 107 + QB ALA 104 OK 97 97 100 100 4.3-4.6 7247/2.1=85...(13) H LEU 87 - QB ALA 104 far 0 78 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10192 from cnoeabs.peaks (7.68, 1.28, 18.55 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.92: H PHE 106 + QB ALA 104 OK 92 92 100 100 4.1-4.6 7230/7227=80...(12) H LEU 97 - QB ALA 104 far 0 65 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 10193 from cnoeabs.peaks (7.44, 1.28, 18.55 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + QB ALA 104 OK 99 99 100 100 2.4-5.2 7188/9199=97...(13) Violated in 0 structures by 0.00 A. Peak 10195 from cnoeabs.peaks (7.28, 3.84, 54.97 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.75: H PHE 67 + HA MET 68 OK 75 76 100 100 5.3-5.5 6664/2.9=93...(17) QE PHE 106 - HA ALA 104 far 0 100 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 10196 from cnoeabs.peaks (8.50, 3.11, 55.10 ppm; 5.97 A): 1 out of 2 assignments used, quality = 0.97: H LEU 108 + HA ALA 105 OK 97 97 100 100 3.4-3.9 3.6/3414=86...(12) H GLN 111 - HA ALA 105 far 0 60 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 10197 from cnoeabs.peaks (1.99, 3.84, 54.97 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: QE MET 59 + HA ALA 104 OK 100 100 100 100 1.9-4.5 10402=98, 10405/2.1=84...(15) HB2 GLN 111 - HA ALA 104 far 0 99 0 - 7.2-9.9 HB3 GLU 75 - HA MET 68 far 0 74 0 - 7.6-9.3 HB2 LYS 34 - HA MET 68 far 0 48 0 - 8.0-10.8 QE MET 11 - HA ALA 104 far 0 97 0 - 8.7-20.6 QE MET 59 - HA MET 68 far 0 86 0 - 9.2-11.9 HB3 GLU 90 - HA MET 68 far 0 76 0 - 9.9-11.4 Violated in 1 structures by 0.04 A. Peak 10198 from cnoeabs.peaks (1.49, 1.28, 18.55 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.89: HG13 ILE 101 + QB ALA 104 OK 89 100 90 99 3.5-4.6 3.0/9199=57...(21) HG3 PRO 57 - QB ALA 104 far 0 57 0 - 9.3-11.5 HG3 LYS 86 - QB ALA 104 far 0 83 0 - 9.4-12.0 Violated in 20 structures by 0.50 A. Peak 10199 from cnoeabs.peaks (0.88, 3.84, 54.97 ppm; 3.43 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + HA ALA 104 OK 100 100 100 100 1.9-3.3 9169=100, 10181/2.1=82...(28) QD1 ILE 101 + HA ALA 104 OK 65 100 65 100 2.4-5.4 3.1/9169=53...(25) QD1 LEU 97 + HA ALA 104 OK 53 100 60 89 2.8-6.4 9027/9194=42...(15) QD1 LEU 64 - HA MET 68 far 0 59 0 - 5.9-6.5 QD1 LEU 64 - HA ALA 104 far 0 76 0 - 6.8-8.1 QD1 LEU 97 - HA MET 68 far 0 86 0 - 7.7-10.5 QG2 ILE 56 - HA MET 68 far 0 71 0 - 9.5-11.5 QG2 ILE 83 - HA ALA 104 far 0 65 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 10200 from cnoeabs.peaks (0.77, 3.84, 54.97 ppm; 3.64 A): 3 out of 12 assignments used, quality = 0.99: QD2 LEU 72 + HA MET 68 OK 80 85 95 99 3.0-5.1 8516/8506=56...(19) QD2 LEU 95 + HA MET 68 OK 79 80 100 100 3.6-4.5 8427/3.7=54, 8466/3.6=51...(31) QD1 LEU 108 + HA ALA 104 OK 78 83 95 99 3.1-4.8 10172/2.1=57, 2150=42...(15) QD1 LEU 72 - HA MET 68 far 4 82 5 - 4.5-5.9 QG2 VAL 73 - HA MET 68 far 0 80 0 - 6.6-6.9 QG2 THR 74 - HA MET 68 far 0 71 0 - 7.5-7.7 QD1 LEU 108 - HA MET 68 far 0 65 0 - 7.7-10.0 QD2 LEU 95 - HA ALA 104 far 0 97 0 - 8.0-10.2 QG2 VAL 73 - HA ALA 104 far 0 97 0 - 9.0-10.4 QD1 LEU 72 - HA ALA 104 far 0 98 0 - 9.8-13.7 QD1 LEU 79 - HA MET 68 far 0 74 0 - 9.8-12.9 QD1 LEU 79 - HA ALA 104 far 0 92 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 10201 from cnoeabs.peaks (5.01, 1.28, 18.55 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 92 + QB ALA 104 OK 99 99 100 100 3.7-5.5 3.0/9197=95, ~9194=49...(12) Violated in 11 structures by 0.20 A. Peak 10202 from cnoeabs.peaks (3.31, 3.11, 55.10 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + HA ALA 105 OK 99 99 100 100 1.9-3.7 9211/2.1=95, ~8927=66...(17) HD3 ARG 109 - HA ALA 105 far 0 100 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 10203 from cnoeabs.peaks (7.49, 3.84, 54.97 ppm; 6.14 A): 1 out of 3 assignments used, quality = 0.85: H TYR 70 + HA MET 68 OK 85 85 100 100 4.7-4.9 6722/6719=99...(16) HD1 TRP 88 - HA ALA 104 far 0 100 0 - 8.2-9.6 HE22 GLN 25 - HA MET 68 far 0 76 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 10204 from cnoeabs.peaks (7.51, 3.11, 55.10 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.88: HD1 TRP 88 + HA ALA 105 OK 71 71 100 100 3.6-5.2 9210/2.1=99, ~8922=70...(9) H TRP 88 + HA ALA 105 OK 59 60 100 99 5.0-5.8 4.0/10202=68, ~9215=66...(8) H ILE 91 - HA ALA 105 far 4 78 5 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 10205 from cnoeabs.peaks (7.33, 3.11, 55.10 ppm; 6.58 A): 1 out of 1 assignment used, quality = 0.95: H ARG 109 + HA ALA 105 OK 95 95 100 100 3.5-4.7 4.4/3414=86...(16) Violated in 0 structures by 0.00 A. Peak 10206 from cnoeabs.peaks (7.23, 3.11, 55.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.63: HE3 TRP 88 + HA ALA 105 OK 63 63 100 100 3.7-4.6 9914/9260=90...(14) Violated in 0 structures by 0.00 A. Peak 10207 from cnoeabs.peaks (7.35, 1.12, 17.85 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: H ARG 109 + QB ALA 105 OK 99 100 100 99 4.2-5.2 10212/7237=62...(8) H GLU 81 - QB ALA 105 far 0 89 0 - 10.0-11.4 Violated in 4 structures by 0.04 A. Peak 10208 from cnoeabs.peaks (7.21, 1.12, 17.85 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + QB ALA 105 OK 99 99 100 100 4.3-5.3 4.2/9211=76...(10) Violated in 2 structures by 0.02 A. Peak 10209 from cnoeabs.peaks (7.14, 1.12, 17.85 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 106 + QB ALA 105 OK 100 100 100 100 4.9-5.4 2.5/9228=96...(7) Violated in 6 structures by 0.02 A. Peak 10210 from cnoeabs.peaks (8.00, 1.12, 17.85 ppm; 5.19 A): 1 out of 5 assignments used, quality = 1.00: H ALA 104 + QB ALA 105 OK 100 100 100 100 4.5-4.7 2.9/9222=97...(10) H ARG 145 - QB ALA 105 far 0 99 0 - 7.2-17.4 H ARG 140 - QB ALA 105 far 0 99 0 - 7.7-10.5 H ARG 144 - QB ALA 105 far 0 60 0 - 8.9-13.9 H VAL 73 - QB ALA 105 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 10211 from cnoeabs.peaks (8.15, 1.12, 17.85 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: H THR 107 + QB ALA 105 OK 100 100 100 100 4.1-4.6 7244/7237=88...(18) H SER 138 - QB ALA 105 far 0 100 0 - 9.3-11.9 Violated in 8 structures by 0.03 A. Peak 10215 from cnoeabs.peaks (9.54, 1.12, 17.85 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QB ALA 105 OK 100 100 100 100 3.5-5.3 8922=91, 2.6/9210=91...(13) Violated in 6 structures by 0.13 A. Peak 10216 from cnoeabs.peaks (1.13, 3.12, 38.76 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 105 + HB3 PHE 106 OK 98 98 100 100 4.1-5.0 4.7=100 QG2 THR 92 - HB3 PHE 106 far 0 65 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 10218 from cnoeabs.peaks (4.02, 3.12, 38.76 ppm; 5.28 A): 2 out of 4 assignments used, quality = 0.99: HB2 SER 103 + HB3 PHE 106 OK 97 97 100 100 1.9-4.5 10170=99, 1.8/10145=98...(15) HB THR 107 + HB3 PHE 106 OK 49 100 50 99 4.6-6.7 3454/3445=80...(6) HB2 SER 138 - HB3 PHE 106 far 0 73 0 - 9.8-14.6 HB3 SER 138 - HB3 PHE 106 far 0 73 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 10219 from cnoeabs.peaks (4.03, 2.95, 38.76 ppm; 4.98 A): 3 out of 8 assignments used, quality = 0.97: HB2 SER 103 + HB2 PHE 106 OK 90 90 100 100 1.9-3.9 10169=100, 1.8/10146=91...(15) HB THR 107 + HB2 PHE 106 OK 52 97 55 98 5.0-6.3 3454/7252=76...(7) HA GLN 25 + HB3 TYR 27 OK 44 56 90 87 5.0-6.7 11460/4.7=51, 202/3.9=30...(10) HA GLN 25 - HB3 PHE 67 far 0 65 0 - 8.8-11.4 HA GLU 37 - HB3 TYR 27 far 0 64 0 - 9.1-11.9 HD2 PRO 33 - HB3 TYR 27 far 0 42 0 - 9.3-13.1 HD2 PRO 33 - HB3 PHE 67 far 0 49 0 - 9.4-11.3 HA GLU 37 - HB3 PHE 67 far 0 75 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10220 from cnoeabs.peaks (2.11, 3.72, 57.78 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.88: HG2 GLN 111 + HA LEU 108 OK 88 89 100 99 3.6-5.5 3.0/3474=74, 3.0/3616=64...(10) HB VAL 73 - HA LEU 108 far 0 99 0 - 8.7-9.7 Violated in 4 structures by 0.06 A. Peak 10221 from cnoeabs.peaks (2.11, 1.22, 21.95 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.93: HG2 GLN 111 + QG2 THR 107 OK 93 93 100 100 1.9-4.2 1.8/9254=95...(17) Violated in 0 structures by 0.00 A. Peak 10223 from cnoeabs.peaks (0.60, 3.72, 57.78 ppm; 5.23 A): 1 out of 5 assignments used, quality = 0.64: QD1 LEU 66 + HA LEU 108 OK 64 76 95 89 5.6-6.2 8478/10224=79...(6) QD2 LEU 79 - HA LEU 108 far 0 83 0 - 7.1-8.8 QD1 LEU 132 - HA LEU 108 far 0 96 0 - 8.7-9.8 QD1 ILE 56 - HA LEU 108 far 0 100 0 - 8.8-11.6 QG2 ILE 58 - HA LEU 108 far 0 81 0 - 9.3-10.3 Violated in 20 structures by 0.65 A. Peak 10224 from cnoeabs.peaks (1.01, 3.72, 57.78 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 69 + HA LEU 108 OK 99 100 100 99 2.5-3.5 8478/8369=58...(17) QD1 LEU 116 - HA LEU 108 far 0 87 0 - 5.5-6.6 QG2 THR 110 - HA LEU 108 far 0 71 0 - 5.7-6.8 QD2 LEU 116 - HA LEU 108 far 0 100 0 - 7.6-9.1 HG12 ILE 136 - HA LEU 108 far 0 89 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 10225 from cnoeabs.peaks (7.34, 0.73, 23.80 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H ARG 109 + QD2 LEU 108 OK 100 100 100 100 4.6-4.9 3.6/3502=83, 7287/3.2=79...(11) Violated in 19 structures by 0.19 A. Peak 10226 from cnoeabs.peaks (7.21, 0.73, 23.80 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.94: HE3 TRP 88 + QD2 LEU 108 OK 94 99 95 100 2.9-5.3 9914/2.1=69, ~9916=42...(23) Violated in 1 structures by 0.06 A. Peak 10227 from cnoeabs.peaks (8.27, 0.76, 26.47 ppm; 4.93 A): 2 out of 5 assignments used, quality = 0.80: H ALA 105 + QD1 LEU 108 OK 70 70 100 100 3.2-4.9 2.9/9221=85, 3.7/9196=79...(23) H VAL 71 + QD1 LEU 72 OK 34 76 45 100 5.5-6.0 3.4/2149=85...(22) H LEU 64 - QD1 LEU 108 far 0 75 0 - 7.4-9.7 H THR 102 - QD1 LEU 108 far 0 45 0 - 7.8-8.9 H VAL 71 - QD1 LEU 108 far 0 61 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 10228 from cnoeabs.peaks (7.22, 1.61, 26.57 ppm; 5.26 A): 2 out of 2 assignments used, quality = 0.91: HE3 TRP 88 + HG LEU 108 OK 71 71 100 100 4.5-5.1 9914/2.1=98...(14) QD PHE 45 + HG3 ARG 49 OK 68 91 75 99 3.4-6.6 ~9828=54, ~10666=52...(12) Violated in 0 structures by 0.00 A. Peak 10229 from cnoeabs.peaks (5.03, 0.76, 26.47 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.85: HG1 THR 92 + QD1 LEU 108 OK 85 85 100 100 3.4-5.0 2.8/9259=75, 3.0/9028=62...(13) HG1 THR 92 - QD1 LEU 72 far 5 98 5 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 10230 from cnoeabs.peaks (3.65, 0.76, 26.47 ppm; 3.28 A): 2 out of 5 assignments used, quality = 0.93: HA THR 92 + QD1 LEU 108 OK 85 88 100 97 2.4-4.0 3006/9028=39...(19) HA2 GLY 94 + QD1 LEU 72 OK 56 97 60 96 3.3-4.8 1.8/9258=52, 3.0/8545=41...(14) HA THR 92 - QD1 LEU 72 far 0 100 0 - 4.3-7.5 HA ILE 83 - QD1 LEU 108 far 0 72 0 - 6.2-8.6 HA2 GLY 94 - QD1 LEU 108 far 0 82 0 - 7.8-9.4 Violated in 16 structures by 0.21 A. Peak 10231 from cnoeabs.peaks (1.29, 0.75, 26.39 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 104 + QD1 LEU 108 OK 97 97 100 100 2.3-3.5 9196=96, 9222/9221=45...(21) HG LEU 87 - QD1 LEU 72 far 0 84 0 - 5.5-9.3 HG12 ILE 83 - QD1 LEU 108 far 0 93 0 - 6.2-8.7 HG LEU 87 - QD1 LEU 108 far 0 97 0 - 6.6-9.4 QB ALA 104 - QD1 LEU 72 far 0 84 0 - 7.7-10.6 QG2 THR 102 - QD1 LEU 108 far 0 76 0 - 7.7-9.0 HG LEU 79 - QD1 LEU 108 far 0 89 0 - 8.3-10.5 Violated in 1 structures by 0.01 A. Peak 10232 from cnoeabs.peaks (1.99, 0.75, 26.39 ppm; 3.98 A): 3 out of 7 assignments used, quality = 1.00: QE MET 59 + QD1 LEU 108 OK 100 100 100 100 2.0-4.0 9200/9196=71...(20) HB3 GLU 75 + QD1 LEU 72 OK 76 80 95 100 3.4-6.5 8637=91, 1.8/8630=75...(22) HB3 GLU 90 + QD1 LEU 72 OK 36 75 100 48 2.7-4.7 3.0/8957=23...(5) HB2 GLN 111 - QD1 LEU 108 far 0 99 0 - 5.5-7.9 QE MET 59 - QD1 LEU 72 far 0 89 0 - 6.8-10.4 QE MET 113 - QD1 LEU 108 far 0 100 0 - 7.1-8.9 HB3 GLU 90 - QD1 LEU 108 far 0 90 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 10233 from cnoeabs.peaks (6.82, 1.38, 29.64 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: HZ2 TRP 88 + HB2 ARG 109 OK 100 100 100 100 2.0-4.6 9267/3.0=81...(27) HZ2 TRP 88 + HB VAL 82 OK 58 58 100 100 3.8-4.5 8828/2.1=90...(22) HE21 GLN 133 - HB2 ARG 109 far 0 92 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 10234 from cnoeabs.peaks (6.83, 1.72, 29.64 ppm; 5.71 A): 1 out of 4 assignments used, quality = 1.00: HZ2 TRP 88 + HB3 ARG 109 OK 100 100 100 100 2.5-4.9 9267/3.0=90...(22) HE21 GLN 133 - HB3 ARG 109 far 0 81 0 - 7.4-11.8 HZ2 TRP 88 - HB2 GLU 81 far 0 39 0 - 8.1-10.2 HZ2 TRP 88 - HB3 GLU 81 far 0 63 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 10235 from cnoeabs.peaks (6.83, 1.58, 26.88 ppm; 5.10 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 100 100 100 100 1.8-4.4 9267/3.9=69...(22) HZ2 TRP 88 + HG2 ARG 109 OK 72 72 100 100 2.0-4.0 9267/3.9=69...(25) HE21 GLN 133 - HG3 ARG 109 far 0 81 0 - 6.8-11.1 HE21 GLN 133 - HG2 ARG 109 far 0 52 0 - 6.9-10.2 QD PHE 67 - HG3 ARG 124 far 0 69 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 10237 from cnoeabs.peaks (0.87, 3.30, 43.65 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 136 + HD3 ARG 109 OK 97 97 100 100 2.0-4.4 4617/9668=74...(27) QG2 ILE 83 + HD3 ARG 109 OK 90 90 100 100 2.0-5.0 3.1/10030=69...(22) QG2 VAL 80 - HD3 ARG 109 far 0 78 0 - 5.7-7.8 QD1 LEU 64 - HD3 ARG 109 far 0 96 0 - 9.6-11.9 QD1 LEU 97 - HD3 ARG 109 far 0 98 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 10238 from cnoeabs.peaks (1.31, 3.30, 43.65 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.99: HG12 ILE 83 + HD3 ARG 109 OK 98 98 100 100 1.9-4.8 2.1/10030=93...(18) HG LEU 79 + HD3 ARG 109 OK 33 99 35 95 4.9-7.0 2542/10030=37...(22) HG2 LYS 85 - HD3 ARG 109 far 0 99 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 10240 from cnoeabs.peaks (3.71, 1.03, 21.21 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.29: HA THR 107 + QG2 THR 110 OK 29 100 30 98 4.4-5.3 9241=76, 3593/2.1=70...(7) HA LEU 108 - QG2 THR 110 far 0 99 0 - 5.7-6.8 HA ILE 136 - QG2 THR 110 far 0 99 0 - 7.2-8.8 Violated in 20 structures by 0.97 A. Peak 10241 from cnoeabs.peaks (8.11, 1.03, 21.21 ppm; 6.58 A): 1 out of 1 assignment used, quality = 0.98: H TYR 115 + QG2 THR 110 OK 98 99 100 99 5.5-6.7 4.6/9289=84...(7) Violated in 3 structures by 0.02 A. Peak 10242 from cnoeabs.peaks (6.88, 1.03, 21.21 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.94: HE21 GLN 111 + QG2 THR 110 OK 94 100 100 94 2.8-4.6 1.7/9294=80, 5.9/9293=32...(5) Violated in 6 structures by 0.02 A. Peak 10243 from cnoeabs.peaks (7.19, 4.64, 57.42 ppm; 3.49 A): 0 out of 1 assignment used, quality = 0.00: HE3 TRP 88 - HA GLN 111 far 0 98 0 - 9.9-10.9 Violated in 20 structures by 6.90 A. Peak 10244 from cnoeabs.peaks (0.77, 3.25, 38.88 ppm; 5.59 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HB2 TYR 112 OK 97 97 100 100 2.5-5.8 8719/2.7=93...(17) QG2 VAL 73 + HB2 TYR 112 OK 92 92 100 100 3.7-4.6 8553/2.7=87, ~8551=74...(13) QD1 LEU 108 + HB2 TYR 112 OK 26 73 75 48 5.4-6.9 ~9302=14, ~8553=11...(7) QD1 ILE 136 - HB2 TYR 112 far 14 93 15 - 6.0-9.5 QD2 LEU 95 - HB2 TYR 112 far 0 99 0 - 6.7-9.4 QG2 THR 74 - HB2 TYR 112 far 0 95 0 - 7.5-8.2 QD2 LEU 126 - HB2 TYR 112 far 0 83 0 - 8.0-13.0 QD1 LEU 72 - HB2 TYR 112 far 0 95 0 - 8.3-11.4 QD2 LEU 72 - HB2 TYR 112 far 0 98 0 - 8.7-10.3 QG1 VAL 80 - HB2 TYR 112 far 0 68 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 10245 from cnoeabs.peaks (8.38, 3.91, 62.06 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 116 + HA TYR 112 OK 100 100 100 100 2.9-4.3 9381=94, 7433/7415=48...(15) H TYR 117 - HA TYR 112 far 0 87 0 - 5.6-7.1 Violated in 1 structures by 0.01 A. Peak 10246 from cnoeabs.peaks (7.15, 4.00, 60.14 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 117 + HA MET 113 OK 98 99 100 100 2.7-4.2 2.7/10257=64...(12) QE TYR 115 - HA MET 113 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 10248 from cnoeabs.peaks (6.93, 1.99, 15.64 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 112 + QE MET 113 OK 98 100 100 98 3.0-5.3 7381/3722=72...(8) HD21 ASN 139 - QE MET 113 far 0 87 0 - 7.9-10.0 Violated in 12 structures by 0.07 A. Peak 10249 from cnoeabs.peaks (6.81, 1.99, 15.64 ppm; 4.75 A): 2 out of 3 assignments used, quality = 0.82: HE21 GLN 133 + QE MET 113 OK 71 100 80 89 3.4-6.4 9665/9332=74...(3) HZ2 TRP 88 + QE MET 113 OK 37 97 40 95 3.7-6.3 10039/11045=58...(11) QE TYR 112 - QE MET 113 poor 14 57 25 - 4.6-6.8 Violated in 3 structures by 0.03 A. Peak 10250 from cnoeabs.peaks (6.54, 1.99, 15.64 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.81: QE TYR 117 + QE MET 113 OK 81 81 100 100 2.4-6.0 2.2/9310=98...(6) HZ3 TRP 88 - QE MET 113 far 14 93 15 - 6.1-9.0 Violated in 3 structures by 0.04 A. Peak 10251 from cnoeabs.peaks (8.43, 1.99, 15.64 ppm; 5.59 A): 0 out of 1 assignment used, quality = 0.00: H ASP 137 - QE MET 113 far 14 90 15 - 6.0-7.5 Violated in 20 structures by 1.20 A. Peak 10252 from cnoeabs.peaks (7.75, 1.99, 15.64 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: H LEU 132 - QE MET 113 far 0 78 0 - 6.4-7.6 Violated in 20 structures by 1.82 A. Peak 10255 from cnoeabs.peaks (0.78, 2.75, 32.48 ppm; 5.52 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HG3 MET 113 OK 100 100 100 100 2.7-5.6 2.1/8725=96, 8543=93...(27) QD1 ILE 136 + HG3 MET 113 OK 81 81 100 100 3.2-5.6 9331/3727=76...(20) QG2 VAL 73 - HG3 MET 113 far 8 78 10 - 5.9-9.3 QD2 LEU 126 - HG3 MET 113 far 0 95 0 - 7.0-14.4 QG1 VAL 80 - HG3 MET 113 far 0 85 0 - 7.0-10.1 QG2 THR 74 - HG3 MET 113 far 0 99 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 10256 from cnoeabs.peaks (3.23, 4.00, 60.14 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.99: HB3 TYR 117 + HA MET 113 OK 93 93 100 100 1.8-5.0 1.8/10257=85...(8) HB2 TYR 112 + HA MET 113 OK 79 81 100 98 4.1-5.6 7379/3.0=65, 2.7/9309=63...(8) HG3 MET 46 - HA MET 113 far 0 89 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 10257 from cnoeabs.peaks (3.46, 4.00, 60.14 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.94: HB2 TYR 117 + HA MET 113 OK 94 96 100 99 1.7-5.0 2.7/10185=73...(7) Violated in 2 structures by 0.02 A. Peak 10258 from cnoeabs.peaks (7.30, 1.65, 33.25 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 115 + HB2 LYS 114 OK 99 99 100 100 2.3-4.4 10260/1.8=80...(29) QE PHE 106 - HB2 LYS 114 far 0 87 0 - 8.5-11.6 Violated in 1 structures by 0.00 A. Peak 10259 from cnoeabs.peaks (7.17, 1.65, 33.25 ppm; 5.80 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 115 + HB2 LYS 114 OK 95 95 100 100 2.1-4.4 2.2/10258=98...(31) QD TYR 117 - HB2 LYS 114 poor 15 68 30 73 5.2-7.7 9311/7404=43, ~9413=20...(7) Violated in 0 structures by 0.00 A. Peak 10260 from cnoeabs.peaks (7.30, 1.44, 33.25 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 1.8-3.7 10258/1.8=74...(31) QE PHE 106 - HB3 LYS 114 far 0 81 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 10261 from cnoeabs.peaks (7.15, 1.44, 33.25 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.98: QE TYR 115 + HB3 LYS 114 OK 98 98 100 100 2.0-4.0 2.2/10260=83...(28) QD TYR 117 - HB3 LYS 114 far 10 100 10 - 5.4-7.9 QE PHE 45 - HB3 LYS 114 far 0 63 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10262 from cnoeabs.peaks (7.30, 0.45, 24.49 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HG2 LYS 114 OK 100 100 100 100 2.5-5.1 10203/1.8=88...(34) QE PHE 106 - HG2 LYS 114 far 0 81 0 - 7.6-12.3 Violated in 1 structures by 0.01 A. Peak 10263 from cnoeabs.peaks (7.18, 0.45, 24.49 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.85: QE TYR 115 + HG2 LYS 114 OK 85 85 100 100 1.9-4.9 9342/2.9=80, 9358=73...(28) Violated in 1 structures by 0.00 A. Peak 10264 from cnoeabs.peaks (7.30, 1.05, 24.49 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 115 + HG3 LYS 114 OK 97 97 100 100 3.4-5.1 10262/1.8=87...(36) QE PHE 106 - HG3 LYS 114 far 0 93 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 10265 from cnoeabs.peaks (7.16, 1.05, 24.49 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 115 + HG3 LYS 114 OK 99 99 100 100 2.1-4.9 9342/2.9=85...(26) QD TYR 117 - HG3 LYS 114 far 8 85 10 - 5.0-8.6 QD PHE 106 - HG3 LYS 114 far 0 65 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (8.12, 1.05, 24.49 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + HG3 LYS 114 OK 100 100 100 100 4.3-5.1 7421/2.9=89, 7422/1.8=87...(11) Violated in 6 structures by 0.09 A. Peak 10267 from cnoeabs.peaks (4.64, 1.05, 24.49 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 111 + HG3 LYS 114 OK 100 100 100 100 3.0-5.3 3753/2.9=83, 3741/2.9=82...(14) HG1 THR 110 + HG3 LYS 114 OK 25 100 25 99 5.1-9.0 ~9290=47, ~9290=46...(17) Violated in 4 structures by 0.02 A. Peak 10268 from cnoeabs.peaks (7.33, 1.41, 29.25 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.85: QD TYR 115 + HD2 LYS 114 OK 85 85 100 100 4.4-5.4 2.2/9342=97...(30) H ARG 109 - HD2 LYS 114 far 0 85 0 - 8.0-11.5 QD PHE 43 - HD2 LYS 114 far 0 71 0 - 9.1-11.6 Violated in 2 structures by 0.01 A. Peak 10270 from cnoeabs.peaks (7.83, 2.70, 40.90 ppm; 5.13 A): 2 out of 10 assignments used, quality = 0.97: H TRP 17 + HB3 ASP 16 OK 96 96 100 100 1.9-4.4 4.6=100 H ALA 135 + HB2 ASP 137 OK 22 39 55 100 5.3-6.9 3.6/4572=84...(11) H TRP 17 - HB3 ASP 13 far 8 79 10 - 5.2-14.1 H TYR 119 - HB3 TYR 115 far 0 53 0 - 6.8-8.3 H LEU 26 - HB3 ASP 16 far 0 100 0 - 7.2-18.5 H SER 44 - HB3 TYR 115 far 0 90 0 - 7.2-9.9 H ARG 55 - HB3 TYR 115 far 0 85 0 - 7.4-9.8 H TYR 27 - HB3 ASP 16 far 0 99 0 - 8.4-21.1 H ARG 55 - HB3 ASP 16 far 0 93 0 - 9.0-18.0 H THR 110 - HB3 TYR 115 far 0 94 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 10271 from cnoeabs.peaks (7.31, 2.82, 42.01 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HE3 LYS 114 OK 100 100 100 100 2.6-5.6 10272/1.8=84...(23) QE PHE 106 - HE3 LYS 114 far 0 63 0 - 7.3-12.3 Violated in 6 structures by 0.08 A. Peak 10272 from cnoeabs.peaks (7.30, 2.76, 42.01 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: QD TYR 115 + HE2 LYS 114 OK 100 100 100 100 3.8-5.3 2.2/8140=87...(21) QE PHE 106 - HE2 LYS 114 far 0 85 0 - 8.1-12.1 H GLU 81 - HE3 LYS 76 far 0 54 0 - 9.0-11.3 H GLU 81 - HE2 LYS 76 far 0 55 0 - 9.6-11.6 H ARG 35 - HB2 ASP 41 far 0 70 0 - 9.6-11.3 Violated in 11 structures by 0.27 A. Peak 10274 from cnoeabs.peaks (7.32, 1.49, 29.25 ppm; 6.03 A): 1 out of 3 assignments used, quality = 0.93: QD TYR 115 + HD3 LYS 114 OK 93 93 100 100 5.2-5.9 2.2/9341=100...(30) H ARG 109 - HD3 LYS 114 far 0 73 0 - 9.3-11.0 QD PHE 43 - HD3 LYS 114 far 0 57 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 10275 from cnoeabs.peaks (2.26, 2.76, 42.01 ppm; 4.49 A): 6 out of 11 assignments used, quality = 1.00: HG3 GLU 90 + HE2 LYS 76 OK 95 97 100 98 1.9-5.1 10972/3.9=46...(17) HG3 GLU 90 + HE3 LYS 76 OK 94 96 100 98 2.0-4.0 10972/3.9=46...(17) HG2 GLU 90 + HE3 LYS 76 OK 85 88 100 96 2.4-5.0 3.0/11642=32...(17) HG2 GLU 90 + HE2 LYS 76 OK 81 89 95 96 2.0-5.9 3.0/11642=32...(17) HG3 GLU 75 + HE2 LYS 76 OK 44 55 90 90 2.1-5.5 ~8635=23, ~8635=22...(17) HG3 GLU 75 + HE3 LYS 76 OK 34 54 70 90 3.7-5.9 ~8635=23, ~8635=22...(17) HB3 MET 113 - HE2 LYS 114 poor 17 97 25 69 2.9-8.6 3699/3738=23...(9) HG2 MET 113 - HE2 LYS 114 far 15 98 15 - 4.2-9.8 HG2 GLU 37 - HB2 ASP 41 far 2 40 5 - 5.2-8.8 HG3 GLU 81 - HE3 LYS 76 far 0 59 0 - 7.1-10.6 HG3 GLU 81 - HE2 LYS 76 far 0 60 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 10276 from cnoeabs.peaks (1.99, 2.76, 42.01 ppm; 4.13 A): 2 out of 11 assignments used, quality = 0.98: HB3 GLU 90 + HE2 LYS 76 OK 86 91 100 94 2.2-3.7 11642=38, 11642/1.8=32...(14) HB3 GLU 90 + HE3 LYS 76 OK 85 91 100 94 2.3-4.8 11642=38, 11642/1.8=33...(14) HB2 GLN 111 - HE2 LYS 114 poor 20 100 25 79 4.3-9.0 ~9339=27, ~9340=26...(12) QE MET 113 - HE2 LYS 114 poor 17 100 25 68 3.1-8.2 9333/9287=31...(9) HB3 GLU 37 - HB2 ASP 41 poor 13 62 55 38 4.0-6.1 ~2440=12, ~757=10...(5) HB3 GLU 75 - HE2 LYS 76 far 4 81 5 - 4.7-7.8 HB2 GLU 37 - HB2 ASP 41 far 0 57 0 - 5.3-7.5 HB3 GLU 75 - HE3 LYS 76 far 0 80 0 - 6.4-8.0 QE MET 59 - HE2 LYS 114 far 0 100 0 - 7.6-12.6 HG3 PRO 52 - HE2 LYS 114 far 0 99 0 - 8.4-13.8 HG3 GLU 122 - HB2 ASP 41 far 0 70 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 10277 from cnoeabs.peaks (2.41, 4.51, 60.60 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.99: QE MET 46 + HA TYR 115 OK 99 99 100 100 1.7-1.9 10488=100, 8170/3.7=45...(15) HG2 MET 46 - HA TYR 115 far 10 70 15 - 2.6-5.8 HB3 PRO 118 - HA TYR 115 far 0 99 0 - 7.1-9.0 HG2 GLN 47 - HA TYR 115 far 0 95 0 - 8.9-11.5 HG3 GLN 47 - HA TYR 115 far 0 95 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 10278 from cnoeabs.peaks (1.04, 4.51, 60.60 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 116 + HA TYR 115 OK 100 100 100 100 5.9-6.5 ~9377=76, ~10290=72...(26) HG3 LYS 114 + HA TYR 115 OK 91 91 100 100 5.0-6.5 ~7422=89, 10266/3.0=86...(13) QG2 VAL 53 + HA TYR 115 OK 89 89 100 100 2.1-4.0 10492/10488=96...(12) QG2 THR 110 - HA TYR 115 far 15 98 15 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 10279 from cnoeabs.peaks (0.51, 4.51, 60.60 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.89: QD1 LEU 42 + HA TYR 115 OK 89 97 100 92 3.2-4.2 10701/10488=63...(8) Violated in 0 structures by 0.00 A. Peak 10280 from cnoeabs.peaks (4.33, 2.69, 41.04 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.94: HA PRO 12 + HB3 ASP 13 OK 94 95 100 99 4.2-4.7 6003/6012=86, 11052=66...(5) HA PRO 12 - HB3 ASP 16 far 0 95 0 - 6.0-11.8 HA ILE 56 - HB3 TYR 115 far 0 92 0 - 6.1-8.1 HA TYR 70 - HB3 TYR 115 far 0 100 0 - 8.1-10.3 HA ILE 56 - HB3 ASP 16 far 0 84 0 - 8.3-15.1 HA ASP 65 - HB3 TYR 115 far 0 60 0 - 8.9-11.0 HA ASP 65 - HB3 ASP 16 far 0 53 0 - 9.6-19.7 HA SER 100 - HB3 ASP 13 far 0 70 0 - 9.7-33.8 Violated in 13 structures by 0.09 A. Peak 10281 from cnoeabs.peaks (1.49, 7.16, 118.50 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 114 + QE TYR 115 OK 100 100 100 100 4.4-5.1 9341=98, 1.8/9342=85...(25) HG3 PRO 57 + QE TYR 115 OK 56 57 100 99 2.0-5.1 1.8/9352=67...(9) Violated in 1 structures by 0.01 A. Peak 10282 from cnoeabs.peaks (0.63, 7.16, 118.50 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 64 + QE TYR 115 OK 100 100 100 100 3.2-5.6 9884=99, 9848/2.2=93...(16) QD2 LEU 79 - QE TYR 115 far 0 90 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 10283 from cnoeabs.peaks (8.13, 7.16, 118.50 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.99: H TYR 115 + QE TYR 115 OK 99 99 100 100 3.7-4.5 7432=99, 7431/2.2=98...(21) Violated in 0 structures by 0.00 A. Peak 10284 from cnoeabs.peaks (8.12, 7.31, 132.50 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + QD TYR 115 OK 100 100 100 100 1.4-2.9 4.5=100 Violated in 0 structures by 0.00 A. Peak 10285 from cnoeabs.peaks (8.63, 0.99, 27.97 ppm; 5.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 69 + QD1 LEU 116 OK 100 100 100 100 3.5-4.9 6694/10228=91...(18) H LEU 42 - QD1 LEU 116 far 0 100 0 - 7.9-8.6 H ILE 56 - QD1 LEU 116 far 0 68 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 10286 from cnoeabs.peaks (8.63, 1.01, 24.27 ppm; 5.38 A): 2 out of 3 assignments used, quality = 1.00: H LEU 69 + QD2 LEU 116 OK 100 100 100 100 4.7-6.2 10221/2.1=83...(13) H LEU 42 + QD2 LEU 116 OK 95 100 95 100 5.6-6.3 6316/9392=84...(8) H ILE 56 - QD2 LEU 116 far 0 68 0 - 9.0-11.4 Violated in 1 structures by 0.01 A. Peak 10289 from cnoeabs.peaks (3.90, 0.99, 27.97 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 112 + QD1 LEU 116 OK 99 99 100 100 2.0-3.4 2.9/10694=63...(23) HA MET 46 - QD1 LEU 116 far 0 100 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 10290 from cnoeabs.peaks (2.94, 1.01, 24.27 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 115 + QD2 LEU 116 OK 97 97 100 100 2.5-4.6 1.8/9377=87...(27) HB3 PHE 67 - QD2 LEU 116 far 5 97 5 - 5.1-7.0 HD2 ARG 35 - QD2 LEU 116 far 0 60 0 - 7.5-11.1 Violated in 1 structures by 0.00 A. Peak 10291 from cnoeabs.peaks (3.90, 1.04, 44.17 ppm; 5.78 A): 1 out of 2 assignments used, quality = 0.96: HA TYR 112 + HB2 LEU 116 OK 96 96 100 100 2.9-5.4 10289/3.1=90...(18) HA MET 46 - HB2 LEU 116 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 10292 from cnoeabs.peaks (3.82, 1.01, 24.27 ppm; 5.17 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 116 OK 100 100 100 100 3.1-4.5 9372/2.1=94...(23) HD2 PRO 118 + QD2 LEU 116 OK 77 99 100 78 4.7-5.9 7467/9419=35...(7) HA MET 68 - QD2 LEU 116 far 0 85 0 - 6.5-8.2 HA THR 110 - QD2 LEU 116 far 0 97 0 - 8.7-10.3 HA GLN 47 - QD2 LEU 116 far 0 68 0 - 9.1-10.9 HA LEU 72 - QD2 LEU 116 far 0 68 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 10293 from cnoeabs.peaks (3.92, 1.01, 24.27 ppm; 6.07 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 112 + QD2 LEU 116 OK 100 100 100 100 3.9-5.2 10223/2.1=100...(23) HA MET 46 - QD2 LEU 116 far 0 92 0 - 7.3-8.9 HA LEU 29 - QD2 LEU 116 far 0 68 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.88, 0.99, 27.97 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.95: HB3 LEU 69 + QD1 LEU 116 OK 83 83 100 100 1.8-3.3 3.2/10228=58...(34) HG LEU 69 + QD1 LEU 116 OK 71 71 100 100 3.1-4.3 2.1/10228=74...(37) HB3 GLN 111 - QD1 LEU 116 far 5 95 5 - 4.3-6.6 QE MET 68 - QD1 LEU 116 far 0 78 0 - 6.4-7.6 HG13 ILE 83 - QD1 LEU 116 far 0 60 0 - 8.5-9.9 HB3 LYS 76 - QD1 LEU 116 far 0 65 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 10296 from cnoeabs.peaks (1.17, 0.99, 27.97 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 69 + QD1 LEU 116 OK 90 100 90 100 3.8-4.8 8595/10227=62...(44) QD1 LEU 26 - QD1 LEU 116 far 0 97 0 - 4.9-5.8 HB3 LEU 108 - QD1 LEU 116 far 0 87 0 - 5.6-7.8 QG2 THR 92 - QD1 LEU 116 far 0 93 0 - 7.2-8.5 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 7.5-8.9 HG2 LYS 76 - QD1 LEU 116 far 0 100 0 - 9.0-11.5 Violated in 20 structures by 0.40 A. Peak 10297 from cnoeabs.peaks (0.80, 1.01, 24.27 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.92: HG LEU 42 + QD2 LEU 116 OK 92 92 100 100 3.2-4.1 2.1/9391=84, 2.1/9392=84...(19) QG2 THR 74 - QD2 LEU 116 far 0 89 0 - 5.5-6.8 QD2 LEU 95 - QD2 LEU 116 far 0 76 0 - 6.2-7.9 QD1 LEU 79 - QD2 LEU 116 far 0 85 0 - 6.4-8.2 QD1 LEU 95 - QD2 LEU 116 far 0 90 0 - 6.7-8.9 QD2 LEU 126 - QD2 LEU 116 far 0 97 0 - 6.9-10.7 Violated in 9 structures by 0.08 A. Peak 10298 from cnoeabs.peaks (0.63, 3.45, 37.52 ppm; 6.43 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 79 + HB2 TYR 117 OK 99 99 100 100 1.9-6.2 8716/2.7=98...(9) QD1 LEU 126 - HB2 TYR 117 far 0 97 0 - 7.7-11.7 QD2 LEU 64 - HB2 TYR 117 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 10299 from cnoeabs.peaks (0.90, 6.56, 118.44 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 80 + QE TYR 117 OK 99 99 100 100 3.6-5.9 8764=100, 9596/9571=88...(7) QG2 ILE 136 - QE TYR 117 far 5 91 5 - 6.0-9.4 QG1 VAL 53 - QE TYR 117 far 0 98 0 - 8.8-12.2 Violated in 3 structures by 0.08 A. Peak 10301 from cnoeabs.peaks (7.11, 2.42, 30.04 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 45 + HB3 PRO 118 OK 94 95 100 99 2.4-4.7 11550/2.3=68...(14) QD TYR 70 - HB3 PRO 118 far 0 65 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 10302 from cnoeabs.peaks (7.87, 2.42, 30.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H TYR 119 + HB3 PRO 118 OK 95 95 100 100 3.2-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 10303 from cnoeabs.peaks (7.21, 3.08, 61.73 ppm; 5.53 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 45 + HA TYR 119 OK 90 90 100 100 3.7-5.4 2.2/9428=93...(10) Violated in 0 structures by 0.00 A. Peak 10307 from cnoeabs.peaks (8.49, 3.08, 61.73 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.81: H LYS 123 + HA TYR 119 OK 81 81 100 100 2.5-4.0 3.1/7505=83, 4.7/4064=62...(13) H LYS 48 - HA TYR 119 far 0 76 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 10308 from cnoeabs.peaks (9.03, 3.08, 61.73 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.76: H GLU 120 + HA TYR 119 OK 76 76 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10310 from cnoeabs.peaks (-1.13, 2.39, 35.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + HB ILE 91 OK 98 98 100 100 3.8-4.5 11026/2.1=93...(21) Violated in 0 structures by 0.00 A. Peak 10311 from cnoeabs.peaks (4.01, 3.08, 61.73 ppm; 5.81 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 122 + HA TYR 119 OK 98 98 100 100 4.6-5.7 3.0/7505=92, 3.0/4064=90...(13) HA LYS 123 + HA TYR 119 OK 96 97 100 99 4.8-6.7 2.9/10307=80...(12) HA MET 113 - HA TYR 119 far 0 98 0 - 8.7-9.9 HB3 SER 127 - HA TYR 119 far 0 83 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 10312 from cnoeabs.peaks (7.65, 4.19, 63.76 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.95: H GLU 122 + HA CYS 121 OK 95 95 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 10313 from cnoeabs.peaks (7.46, 4.19, 63.76 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.84: H LEU 126 + HA CYS 121 OK 84 99 100 84 2.7-5.1 3.6/10317=66...(8) Violated in 1 structures by 0.01 A. Peak 10314 from cnoeabs.peaks (8.23, 4.19, 63.76 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.85: H GLY 125 + HA CYS 121 OK 65 100 85 77 1.9-5.6 3.0/10317=50...(7) H ARG 124 + HA CYS 121 OK 55 92 75 80 3.6-5.3 9488=41, 10336/3.6=34...(7) H THR 74 - HA CYS 121 far 0 99 0 - 10.0-12.2 Violated in 6 structures by 0.07 A. Peak 10315 from cnoeabs.peaks (4.28, 2.87, 26.59 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 118 + HB2 CYS 121 OK 96 100 100 96 3.2-5.6 9416=72, 10241/1.8=61...(4) HA3 GLY 78 - HB2 CYS 121 far 0 100 0 - 7.1-11.2 Violated in 6 structures by 0.12 A. Peak 10316 from cnoeabs.peaks (4.27, 2.71, 26.59 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 118 + HB3 CYS 121 OK 97 98 100 99 2.4-6.4 10240/1.8=93...(3) HA3 GLY 78 - HB3 CYS 121 far 0 99 0 - 7.8-11.7 Violated in 5 structures by 0.07 A. Peak 10317 from cnoeabs.peaks (3.77, 4.19, 63.76 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.84: HA2 GLY 125 + HA CYS 121 OK 84 100 100 84 1.9-4.1 3.6/10313=51...(6) QA GLY 2 - HA CYS 121 far 0 85 0 - 9.1-54.0 Violated in 0 structures by 0.00 A. Peak 10321 from cnoeabs.peaks (7.11, 1.94, 29.51 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.4-4.6 9446/1.8=71...(20) QD PHE 106 - HB2 ARG 140 far 4 25 15 - 4.3-8.2 Violated in 2 structures by 0.01 A. Peak 10322 from cnoeabs.peaks (7.01, 1.94, 29.51 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.95: HZ PHE 45 + HB3 GLU 122 OK 95 100 95 100 3.1-6.0 2.2/10321=79, ~9446=56...(18) Violated in 4 structures by 0.08 A. Peak 10323 from cnoeabs.peaks (7.00, 2.08, 35.06 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 45 + HG2 GLU 122 OK 100 100 100 100 2.0-4.6 2.2/9444=92...(18) Violated in 0 structures by 0.00 A. Peak 10324 from cnoeabs.peaks (6.99, 2.00, 35.06 ppm; 6.62 A): 1 out of 1 assignment used, quality = 0.93: HZ PHE 45 + HG3 GLU 122 OK 93 93 100 100 1.9-5.7 2.2/9445=100...(19) Violated in 0 structures by 0.00 A. Peak 10325 from cnoeabs.peaks (7.64, 1.51, 31.59 ppm; 6.17 A): 1 out of 1 assignment used, quality = 1.00: H GLU 122 + HB2 LYS 123 OK 100 100 100 100 4.5-6.5 9452/3.0=88...(13) Violated in 3 structures by 0.04 A. Peak 10326 from cnoeabs.peaks (8.23, 0.34, 22.91 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.92: H ARG 124 + HG2 LYS 123 OK 92 92 100 100 4.2-5.1 4.8=100 H GLY 125 - HG2 LYS 123 far 0 100 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 10327 from cnoeabs.peaks (8.24, 0.39, 22.91 ppm; 6.53 A): 1 out of 3 assignments used, quality = 0.63: H ARG 124 + HG3 LYS 123 OK 63 63 100 100 3.0-4.5 4.8=100 H GLY 125 - HG3 LYS 123 lone 5 96 60 8 5.1-8.8 4116/3.0=6 H LEU 39 - HG3 LYS 123 far 0 57 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 10328 from cnoeabs.peaks (7.64, 0.39, 22.91 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.99: H GLU 122 + HG3 LYS 123 OK 99 99 100 100 4.3-5.3 9452=99, 3.1/7533=98...(21) Violated in 0 structures by 0.00 A. Peak 10329 from cnoeabs.peaks (1.99, 2.64, 41.80 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 122 + HE3 LYS 123 OK 97 97 100 100 2.0-5.2 9468/1.8=85, ~9469=84...(22) HB3 ARG 124 - HE3 LYS 123 far 0 85 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 10330 from cnoeabs.peaks (7.20, 2.64, 41.80 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.37: QD PHE 45 + HE3 LYS 123 OK 37 68 75 71 4.3-8.8 10331/1.8=71 Violated in 11 structures by 0.56 A. Peak 10331 from cnoeabs.peaks (7.21, 2.35, 41.80 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.50: QD PHE 45 + HE2 LYS 123 OK 50 97 75 68 4.4-8.4 10330/1.8=56, 4758=19 Violated in 11 structures by 0.63 A. Peak 10332 from cnoeabs.peaks (6.26, 1.23, 26.96 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.56: QE TYR 119 + HD3 LYS 123 OK 56 59 95 100 2.2-7.8 9462/3.0=93, 9461/3.0=92...(5) QE PHE 38 - HD3 LYS 123 poor 7 68 30 33 3.9-10.9 9463/2.9=11, ~9463=10...(5) Violated in 1 structures by 0.10 A. Peak 10333 from cnoeabs.peaks (8.47, 2.35, 41.80 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: H LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.2-4.7 10334/1.8=82...(25) Violated in 0 structures by 0.00 A. Peak 10334 from cnoeabs.peaks (8.47, 2.64, 41.80 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: H LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.5-4.6 10333/1.8=78...(22) Violated in 0 structures by 0.00 A. Peak 10335 from cnoeabs.peaks (8.24, 2.64, 41.80 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.62: H ARG 124 + HE3 LYS 123 OK 62 63 100 98 4.8-5.4 3.6/4103=60, 4.8/4188=60...(7) H GLY 125 - HE3 LYS 123 far 0 96 0 - 6.8-9.8 H LEU 39 - HE3 LYS 123 far 0 57 0 - 9.8-14.0 Violated in 19 structures by 0.33 A. Peak 10337 from cnoeabs.peaks (8.95, 4.15, 47.69 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.87: H SER 127 + HA3 GLY 125 OK 87 93 100 94 3.1-5.8 7580/3.6=86...(4) Violated in 7 structures by 0.03 A. Peak 10338 from cnoeabs.peaks (0.11, 0.64, 24.26 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD1 LEU 126 OK 100 100 100 100 3.4-5.1 8604/9493=58...(15) Violated in 3 structures by 0.05 A. Peak 10339 from cnoeabs.peaks (0.43, 0.64, 24.26 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 82 - QD1 LEU 126 poor 20 99 20 - 5.2-6.4 Violated in 20 structures by 1.23 A. Peak 10341 from cnoeabs.peaks (4.28, 0.64, 24.26 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 78 + QD1 LEU 126 OK 99 100 100 100 1.9-3.8 1.8/10256=72, 8711=62...(17) HA PRO 118 - QD1 LEU 126 far 0 100 0 - 7.8-10.3 Violated in 1 structures by 0.01 A. Peak 10342 from cnoeabs.peaks (4.62, 0.64, 24.26 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.70: HA ARG 124 + QD1 LEU 126 OK 70 100 70 100 3.8-5.9 9993/2.1=85, 3.0/9495=72...(28) HA PRO 129 - QD1 LEU 126 far 0 97 0 - 8.1-10.6 Violated in 15 structures by 0.54 A. Peak 10343 from cnoeabs.peaks (4.62, 0.79, 22.01 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: HA ARG 124 + QD2 LEU 126 OK 100 100 100 100 2.6-5.7 10342/2.1=100, 10673=99...(26) HA ARG 124 + QG2 THR 74 OK 86 92 95 99 4.6-7.7 10342/4304=49...(12) HA PRO 129 + QG1 VAL 80 OK 82 82 100 100 6.1-6.6 9992/2.1=95...(7) HA GLN 111 + QD1 LEU 79 OK 29 40 75 96 7.2-9.2 3.6/9298=96, ~11024=3 HA PRO 129 - QD2 LEU 126 poor 19 93 20 - 6.7-11.0 HA PRO 129 - QD1 LEU 79 poor 12 47 25 - 5.3-8.2 HG1 THR 110 - QD1 LEU 79 poor 4 40 55 20 6.7-8.9 7358/9298=14...(3) HA LEU 87 - QD1 LEU 79 far 0 45 0 - 8.6-10.3 HA ASN 139 - QG1 VAL 80 far 0 55 0 - 8.9-10.5 HA PRO 129 - QG2 THR 74 far 0 82 0 - 9.4-11.0 HA ASN 139 - QD1 LEU 79 far 0 30 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 10344 from cnoeabs.peaks (5.09, 0.79, 22.01 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 10345 from cnoeabs.peaks (8.33, 0.79, 22.01 ppm; 3.75 A): 3 out of 8 assignments used, quality = 0.95: H GLY 78 + QG2 THR 74 OK 89 89 100 100 3.9-4.6 8700=68, 8692/3.2=61...(18) H ASN 128 + QG1 VAL 80 OK 41 55 85 87 3.6-5.2 9523/2.1=31...(10) H GLY 78 + QD2 LEU 126 OK 30 99 30 100 2.9-6.4 8701/2.1=66, 8698/2.1=34...(25) H ASN 128 - QD2 LEU 126 far 0 65 0 - 5.2-8.0 H GLY 78 - QD1 LEU 79 far 0 53 0 - 6.2-7.2 H ASN 128 - QD1 LEU 79 far 0 30 0 - 7.0-9.7 H GLY 78 - QG1 VAL 80 far 0 89 0 - 7.2-7.7 H ASN 128 - QG2 THR 74 far 0 55 0 - 8.1-9.9 Violated in 8 structures by 0.05 A. Peak 10346 from cnoeabs.peaks (8.96, 1.57, 41.41 ppm; 6.40 A): 1 out of 2 assignments used, quality = 0.98: H SER 127 + HB2 LEU 126 OK 98 98 100 100 2.0-4.2 4.2=100 H SER 127 - HB3 LEU 79 lone 2 45 90 6 5.2-8.6 7587/2378=4 Violated in 0 structures by 0.00 A. Peak 10347 from cnoeabs.peaks (8.97, 1.84, 41.41 ppm; 5.93 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + HB3 LEU 126 OK 100 100 100 100 2.0-4.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 10348 from cnoeabs.peaks (8.97, 1.46, 27.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + HG LEU 126 OK 100 100 100 100 3.1-4.6 7586=100, 7587/2.1=100...(8) Violated in 0 structures by 0.00 A. Peak 10349 from cnoeabs.peaks (8.96, 0.64, 24.26 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + QD1 LEU 126 OK 100 100 100 100 3.1-4.8 7587=100, 7588/2.1=93...(9) Violated in 0 structures by 0.00 A. Peak 10350 from cnoeabs.peaks (8.82, 0.64, 24.26 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H LEU 79 + QD1 LEU 126 OK 99 99 100 100 2.4-5.4 3.6/10253=75...(11) Violated in 3 structures by 0.07 A. Peak 10352 from cnoeabs.peaks (8.87, 3.84, 64.70 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: H ASN 84 - HB2 SER 127 far 12 78 15 - 7.3-9.6 H MET 113 - HB2 SER 127 far 0 100 0 - 9.4-14.0 Violated in 20 structures by 1.42 A. Peak 10353 from cnoeabs.peaks (8.20, 3.99, 64.70 ppm; 6.51 A): 1 out of 5 assignments used, quality = 0.76: H GLU 131 + HB3 SER 127 OK 76 85 90 100 5.0-7.6 10354/7597=98...(6) H GLY 125 - HB3 SER 127 poor 14 68 20 - 6.5-9.8 H ARG 124 - HB3 SER 127 far 0 97 0 - 7.5-11.3 H THR 74 - HB3 SER 127 far 0 85 0 - 8.6-12.1 H ILE 136 - HB3 SER 127 far 0 93 0 - 9.2-11.0 Violated in 7 structures by 0.21 A. Peak 10356 from cnoeabs.peaks (8.70, 2.79, 39.64 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: H ASN 130 + HB2 ASN 128 OK 93 93 100 100 2.5-4.0 10539/1.8=85...(14) Violated in 0 structures by 0.00 A. Peak 10357 from cnoeabs.peaks (8.18, 2.99, 39.64 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLU 131 + HB3 ASN 128 OK 99 99 100 100 2.4-4.3 7628/10539=68...(13) Violated in 0 structures by 0.00 A. Peak 10358 from cnoeabs.peaks (8.69, 2.99, 39.64 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: H ASN 130 + HB3 ASN 128 OK 100 100 100 100 2.4-3.6 10539=98, 10356/1.8=84...(13) Violated in 0 structures by 0.00 A. Peak 10359 from cnoeabs.peaks (8.18, 2.79, 39.64 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.99: H GLU 131 + HB2 ASN 128 OK 99 99 100 100 2.2-4.5 10357/1.8=96...(16) Violated in 0 structures by 0.00 A. Peak 10360 from cnoeabs.peaks (4.62, 5.26, 50.43 ppm; 6.23 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 129 + HA ASN 128 OK 98 98 100 100 4.4-4.4 4.8=100 HA ARG 124 - HA ASN 128 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 10361 from cnoeabs.peaks (1.82, 3.84, 64.70 ppm; 5.94 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 80 + HB2 SER 127 OK 99 99 100 100 2.1-4.4 2.1/8747=100...(16) HB3 LEU 126 + HB2 SER 127 OK 78 90 100 87 3.7-6.3 7585/4.0=68...(4) HB2 ARG 124 - HB2 SER 127 far 0 76 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 10362 from cnoeabs.peaks (2.18, 5.26, 50.43 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 129 + HA ASN 128 OK 100 100 100 100 4.4-4.6 2.3/4347=85, 2.3/4349=84...(35) HB2 MET 113 - HA ASN 128 far 0 95 0 - 9.9-13.7 Violated in 20 structures by 0.23 A. Peak 10363 from cnoeabs.peaks (0.81, 3.84, 64.70 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.89: QG1 VAL 80 + HB2 SER 127 OK 85 85 100 100 2.6-5.2 2.1/8747=100, ~9991=86...(16) QD2 LEU 126 + HB2 SER 127 OK 28 71 50 80 3.2-7.3 7588/4.0=54...(4) Violated in 0 structures by 0.00 A. Peak 10364 from cnoeabs.peaks (0.81, 3.99, 64.70 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 80 + HB3 SER 127 OK 98 98 100 100 2.9-5.7 2.1/9521=99...(16) QD2 LEU 126 + HB3 SER 127 OK 45 92 55 88 3.6-7.1 7588/4.0=69...(5) QD1 LEU 79 - HB3 SER 127 far 11 73 15 - 5.3-8.8 QG2 THR 74 - HB3 SER 127 far 4 78 5 - 5.5-8.7 Violated in 0 structures by 0.00 A. Peak 10368 from cnoeabs.peaks (0.40, 2.59, 31.98 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 132 + HB3 PRO 129 OK 100 100 100 100 3.8-4.6 9591/2.3=97...(12) Violated in 0 structures by 0.00 A. Peak 10369 from cnoeabs.peaks (2.80, 3.92, 50.80 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.7-4.4 1.8/10275=82...(50) HB2 ASN 130 - HD2 PRO 129 far 4 81 5 - 4.3-7.1 Violated in 3 structures by 0.01 A. Peak 10370 from cnoeabs.peaks (5.26, 2.08, 31.98 ppm; 5.94 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HB2 PRO 129 OK 100 100 100 100 5.6-5.7 9503/1.8=99, 4347/3.0=99...(30) Violated in 0 structures by 0.00 A. Peak 10371 from cnoeabs.peaks (5.27, 2.59, 31.98 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 128 + HB3 PRO 129 OK 99 99 100 100 4.8-4.9 9528/2.3=98...(36) Violated in 0 structures by 0.00 A. Peak 10375 from cnoeabs.peaks (8.72, 3.92, 50.80 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 10376 from cnoeabs.peaks (8.17, 3.92, 50.80 ppm; 6.25 A): 1 out of 1 assignment used, quality = 0.95: H GLU 131 + HD2 PRO 129 OK 95 96 100 100 4.4-5.9 10357/10275=78...(7) Violated in 0 structures by 0.00 A. Peak 10377 from cnoeabs.peaks (7.73, 3.92, 50.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H LEU 132 + HD2 PRO 129 OK 100 100 100 100 5.5-6.2 10403/3.6=99...(8) HD21 ASN 128 + HD2 PRO 129 OK 95 95 100 100 4.8-6.3 3.4/10275=99...(37) Violated in 0 structures by 0.00 A. Peak 10379 from cnoeabs.peaks (8.69, 2.26, 27.79 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: H ASN 130 + HG3 PRO 129 OK 100 100 100 100 2.1-2.7 7620=100, 7617/2.3=94...(9) Violated in 0 structures by 0.00 A. Peak 10380 from cnoeabs.peaks (2.81, 2.17, 27.79 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.95: HB2 ASN 128 + HG2 PRO 129 OK 95 95 100 100 4.6-5.8 10274/2.3=92...(41) HB2 ASN 130 - HG2 PRO 129 far 14 95 15 - 5.8-7.1 HB3 ASN 139 - HB3 LYS 86 poor 13 64 20 - 4.8-9.2 HB2 ASN 139 - HB3 LYS 86 far 6 58 10 - 5.9-9.9 HB3 ASN 84 - HB3 LYS 86 far 0 32 0 - 7.8-8.6 Violated in 18 structures by 0.21 A. Peak 10381 from cnoeabs.peaks (2.97, 2.17, 27.79 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.95: HB3 ASN 128 + HG2 PRO 129 OK 95 95 100 100 4.5-5.4 9525/2.3=98...(38) HA VAL 82 - HB3 LYS 86 far 0 61 0 - 6.2-7.8 HE3 LYS 85 - HB3 LYS 86 far 0 34 0 - 7.0-10.3 HE2 LYS 85 - HB3 LYS 86 far 0 43 0 - 7.1-9.9 HB2 PHE 106 - HB3 LYS 86 far 0 48 0 - 7.7-12.4 Violated in 1 structures by 0.00 A. Peak 10382 from cnoeabs.peaks (2.82, 2.26, 27.79 ppm; 5.65 A): 2 out of 2 assignments used, quality = 0.99: HB2 ASN 130 + HG3 PRO 129 OK 97 100 100 97 4.1-5.4 4417/7620=82...(6) HB2 ASN 128 + HG3 PRO 129 OK 60 60 100 100 4.1-4.8 1.8/9527=97, 3.0/9528=91...(41) Violated in 0 structures by 0.00 A. Peak 10383 from cnoeabs.peaks (2.80, 2.08, 31.98 ppm; 5.29 A): 3 out of 4 assignments used, quality = 0.97: HB2 ASN 128 + HB2 PRO 129 OK 89 99 90 100 5.6-6.4 10274/3.0=86...(40) HB2 ASN 130 + HB2 PRO 129 OK 64 85 80 94 5.4-6.3 4.0/7617=78, ~9543=28...(6) HB2 ASP 40 + HB3 LYS 36 OK 34 50 100 68 5.1-5.8 10817/4.5=25, ~6272=18...(9) HB3 ASP 41 - HB3 LYS 36 far 0 75 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10385 from cnoeabs.peaks (8.32, 2.94, 37.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: H ASN 128 + HB3 ASN 130 OK 92 92 100 100 5.8-7.5 10393/7646=93...(8) Violated in 3 structures by 0.10 A. Peak 10389 from cnoeabs.peaks (8.05, 2.82, 37.39 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HB2 ASN 130 OK 98 98 100 100 5.3-6.0 7674/4418=94...(5) Violated in 5 structures by 0.03 A. Peak 10391 from cnoeabs.peaks (7.84, 4.14, 58.26 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: H ALA 135 + HA GLU 131 OK 99 99 100 100 4.1-4.8 7733/4574=92...(9) Violated in 9 structures by 0.03 A. Peak 10392 from cnoeabs.peaks (8.06, 4.14, 58.26 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.90: H GLN 133 + HA GLU 131 OK 90 90 100 100 4.3-4.8 3.2/7711=85...(10) Violated in 0 structures by 0.00 A. Peak 10394 from cnoeabs.peaks (8.30, 2.45, 30.00 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.99: H ASN 128 + HB3 GLU 131 OK 99 99 100 100 2.9-4.1 9500/1.8=94, 9498=80...(17) Violated in 0 structures by 0.00 A. Peak 10395 from cnoeabs.peaks (8.30, 2.27, 36.46 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.65: H ASN 128 + HG2 GLU 131 OK 65 87 75 100 3.5-5.9 9499=93, 10396/1.8=78...(15) H VAL 71 - HG3 GLU 75 far 0 72 0 - 6.1-7.1 H THR 99 - HG2 GLU 90 far 0 73 0 - 9.2-15.8 Violated in 12 structures by 0.46 A. Peak 10396 from cnoeabs.peaks (8.30, 2.44, 36.81 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.50: H ASN 128 + HG3 GLU 131 OK 50 100 50 100 2.3-6.2 9499/1.8=86, 9500/2.9=77...(17) Violated in 13 structures by 0.82 A. Peak 10400 from cnoeabs.peaks (7.00, 2.27, 36.81 ppm; 5.58 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 128 + HG2 GLU 131 OK 100 100 100 100 2.9-5.7 9511=98, 10401/1.8=90...(23) HD22 ASN 130 - HG2 GLU 131 far 0 100 0 - 8.5-10.1 Violated in 1 structures by 0.00 A. Peak 10401 from cnoeabs.peaks (7.01, 2.44, 36.81 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: HD22 ASN 128 + HG3 GLU 131 OK 93 93 100 100 2.6-5.1 9511/1.8=78, ~9514=60...(27) HD22 ASN 130 - HG3 GLU 131 far 0 93 0 - 8.1-8.8 Violated in 5 structures by 0.04 A. Peak 10402 from cnoeabs.peaks (4.59, 4.14, 58.26 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA PRO 129 + HA GLU 131 OK 96 96 100 100 6.9-7.1 10403/3.6=97...(4) HA ASN 130 + HA GLU 131 OK 73 73 100 100 4.8-4.9 2.9/9546=87, ~7628=86...(23) Violated in 0 structures by 0.00 A. Peak 10404 from cnoeabs.peaks (0.80, 2.09, 30.00 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 80 + HB2 GLU 131 OK 99 99 100 100 1.9-3.6 8759=73, 2.1/8752=71...(24) HG LEU 42 - HB VAL 53 far 3 61 5 - 4.3-7.3 QD1 LEU 79 - HB2 GLU 131 far 0 78 0 - 5.9-10.0 QD2 LEU 126 - HB2 GLU 131 far 0 95 0 - 8.4-11.6 QD1 LEU 95 - HB3 LYS 61 far 0 66 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 10405 from cnoeabs.peaks (0.89, 2.09, 30.00 ppm; 4.88 A): 2 out of 12 assignments used, quality = 1.00: QG2 VAL 80 + HB2 GLU 131 OK 100 100 100 100 2.5-4.3 8752=97, 2.1/10404=93...(28) QG1 VAL 53 + HB VAL 53 OK 62 62 100 100 2.1-2.1 2.1=100 QG2 ILE 56 - HB VAL 53 far 0 34 0 - 5.8-8.1 QD1 ILE 101 - HB3 LYS 61 far 0 70 0 - 6.1-9.1 HB3 LEU 42 - HB VAL 53 far 0 39 0 - 6.3-9.2 QG2 ILE 101 - HB3 LYS 61 far 0 67 0 - 6.9-10.6 QG1 VAL 63 - HB3 LYS 61 far 0 67 0 - 7.2-7.9 QD1 LEU 97 - HB3 LYS 61 far 0 64 0 - 7.8-10.6 QG2 ILE 136 - HB3 GLU 142 far 0 77 0 - 8.9-10.5 QG2 ILE 56 - HB3 LYS 61 far 0 38 0 - 9.1-10.9 QD2 LEU 29 - HB3 LYS 61 far 0 55 0 - 9.5-15.0 QG2 ILE 136 - HB2 GLU 131 far 0 96 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10406 from cnoeabs.peaks (1.47, 2.27, 36.81 ppm; 5.49 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 134 + HG2 GLU 131 OK 97 97 100 100 3.3-5.3 9639=96, 9640/1.8=96...(8) HB2 LYS 76 + HG3 GLU 75 OK 63 63 100 100 4.8-5.3 ~8646=70, 6812/6810=69...(27) HG3 LYS 86 - HG3 GLU 142 far 0 87 0 - 8.1-12.0 HG LEU 126 - HG2 GLU 131 far 0 99 0 - 8.3-13.8 HG LEU 126 - HG3 GLU 75 far 0 67 0 - 8.4-11.5 QB ALA 134 - HG3 GLU 142 far 0 82 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 10407 from cnoeabs.peaks (0.78, 1.26, 40.13 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HB2 LEU 132 OK 100 100 100 100 2.1-5.8 ~8738=92, ~8738=91...(18) QG1 VAL 80 + HB2 LEU 132 OK 85 85 100 100 3.8-4.2 2.1/9593=100, ~9987=99...(44) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 4.0-4.3 ~10422=89, ~10299=86...(23) QD2 LEU 126 - HB2 LEU 132 lone 1 95 25 2 6.0-10.6 QG2 VAL 73 - HB2 LEU 132 far 0 78 0 - 8.3-9.2 QG2 THR 74 - HB2 LEU 132 far 0 99 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.77, 1.92, 40.13 ppm; 6.20 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + HB3 LEU 132 OK 97 97 100 100 3.8-4.8 10340/1.8=95...(20) QD1 LEU 79 + HB3 LEU 132 OK 93 93 100 100 3.6-7.0 ~8738=83, ~8738=82...(18) QG1 VAL 80 + HB3 LEU 132 OK 60 60 100 100 4.5-5.1 2.1/9947=100, ~8754=97...(40) QD2 LEU 126 - HB3 LEU 132 far 4 76 5 - 7.1-11.6 QG2 VAL 73 - HB3 LEU 132 far 0 96 0 - 9.6-10.5 QG2 THR 74 - HB3 LEU 132 far 0 90 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (7.85, 0.40, 25.33 ppm; 5.67 A): 1 out of 3 assignments used, quality = 1.00: H ALA 135 + QD2 LEU 132 OK 100 100 100 100 5.9-6.2 9631/2.1=98...(23) H TYR 119 - QD2 LEU 132 far 0 100 0 - 6.9-8.3 H THR 110 - QD2 LEU 132 far 0 60 0 - 7.0-8.3 Violated in 20 structures by 0.36 A. Peak 10410 from cnoeabs.peaks (8.19, 0.40, 25.33 ppm; 5.32 A): 2 out of 3 assignments used, quality = 0.96: H GLU 131 + QD2 LEU 132 OK 90 100 90 100 6.0-6.3 7659/7669=95...(7) H ILE 136 + QD2 LEU 132 OK 63 63 100 100 5.7-6.2 4.8/9686=76, 3.7/9599=68...(16) H ARG 124 - QD2 LEU 132 far 0 73 0 - 9.1-11.1 Violated in 12 structures by 0.04 A. Peak 10411 from cnoeabs.peaks (7.86, 0.59, 23.59 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: H ALA 135 + QD1 LEU 132 OK 99 99 100 100 3.7-4.3 4587/9628=89...(23) H TYR 119 - QD1 LEU 132 far 0 100 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 10412 from cnoeabs.peaks (8.04, 0.59, 23.59 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QD1 LEU 132 OK 99 99 100 100 3.2-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 10413 from cnoeabs.peaks (8.21, 0.59, 23.59 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: H ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.4-4.0 7745/9628=80...(18) H THR 74 - QD1 LEU 132 far 0 99 0 - 9.1-10.5 H GLY 125 - QD1 LEU 132 far 0 93 0 - 9.4-12.6 H ARG 141 - QD1 LEU 132 far 0 93 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10414 from cnoeabs.peaks (8.48, 0.59, 23.59 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.97: H VAL 80 + QD1 LEU 132 OK 93 93 100 100 3.5-4.7 4.0/9600=88, 2.8/9983=83...(14) H ASP 137 + QD1 LEU 132 OK 60 60 100 100 5.2-6.0 3.4/10413=78...(15) Violated in 0 structures by 0.00 A. Peak 10415 from cnoeabs.peaks (7.14, 0.59, 23.59 ppm; 6.34 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 117 + QD1 LEU 132 OK 100 100 100 100 4.0-5.6 9310/9329=98...(14) QD PHE 106 - QD1 LEU 132 far 0 99 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 10416 from cnoeabs.peaks (6.55, 0.59, 23.59 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 117 + QD1 LEU 132 OK 92 92 100 100 3.8-4.8 4733=90, 8764/8755=85...(9) HZ3 TRP 88 - QD1 LEU 132 far 0 83 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 10417 from cnoeabs.peaks (8.17, 1.26, 40.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: H GLU 131 + HB2 LEU 132 OK 96 96 100 100 5.3-5.7 4.5/7666=98, 9549/1.8=93...(9) H SER 138 - HB2 LEU 132 far 0 65 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10418 from cnoeabs.peaks (8.19, 4.08, 57.69 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: H GLU 131 + HA LEU 132 OK 100 100 100 100 5.2-5.4 7659/2.8=98, 7655/3.6=77...(8) H ILE 136 + HA LEU 132 OK 63 63 100 100 4.4-4.8 3.7/4586=86, 3.1/7728=83...(10) Violated in 0 structures by 0.00 A. Peak 10419 from cnoeabs.peaks (4.00, 0.40, 25.33 ppm; 4.59 A): 2 out of 6 assignments used, quality = 1.00: HA MET 113 + QD2 LEU 132 OK 100 100 100 100 3.7-4.7 3723/9330=92...(17) HB3 SER 127 + QD2 LEU 132 OK 20 97 25 82 4.4-7.7 9521/8756=66, ~9583=16...(6) HA LYS 114 - QD2 LEU 132 far 0 100 0 - 6.3-8.0 HA GLU 81 - QD2 LEU 132 far 0 73 0 - 8.7-9.1 HA GLU 122 - QD2 LEU 132 far 0 100 0 - 9.5-10.9 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10420 from cnoeabs.peaks (0.76, 0.59, 23.59 ppm; 2.75 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + QD1 LEU 132 OK 99 99 100 100 1.6-1.8 9685=97, 9686/2.1=50...(24) QD1 LEU 79 + QD1 LEU 132 OK 76 87 95 92 1.9-3.7 ~8738=23, ~8738=22...(25) QD2 LEU 126 - QD1 LEU 132 far 0 65 0 - 5.6-10.0 QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 5.8-7.0 QG2 THR 74 - QD1 LEU 132 far 0 83 0 - 7.2-8.4 QD1 LEU 108 - QD1 LEU 132 far 0 89 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 10421 from cnoeabs.peaks (1.52, 0.59, 23.59 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + QD1 LEU 132 OK 100 100 100 100 2.5-3.3 9628=100, 10317/10004=57...(22) HB3 LEU 79 + QD1 LEU 132 OK 46 63 75 97 2.9-5.0 9599/2.1=32...(24) HD3 LYS 114 - QD1 LEU 132 far 0 57 0 - 8.3-10.2 HG3 LYS 85 - QD1 LEU 132 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10422 from cnoeabs.peaks (1.65, 0.59, 23.59 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: HG13 ILE 136 + QD1 LEU 132 OK 99 99 100 100 2.7-3.7 2.1/9685=87, 9684=70...(25) HG2 ARG 140 - QD1 LEU 132 far 0 99 0 - 7.1-9.0 HB2 LYS 114 - QD1 LEU 132 far 0 100 0 - 8.1-9.7 HG2 ARG 124 - QD1 LEU 132 far 0 90 0 - 9.6-12.4 Violated in 1 structures by 0.00 A. Peak 10423 from cnoeabs.peaks (1.77, 0.59, 23.59 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.90: HB ILE 83 + QD1 LEU 132 OK 90 90 100 100 3.8-4.6 3.2/10004=91...(16) HG3 ARG 140 - QD1 LEU 132 far 0 60 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 10424 from cnoeabs.peaks (2.19, 0.40, 25.33 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: HB2 MET 113 + QD2 LEU 132 OK 99 99 100 100 2.4-4.6 3724/9330=99...(18) HG2 PRO 129 + QD2 LEU 132 OK 67 97 70 99 5.8-6.6 3.8/9591=82...(4) HB2 MET 46 - QD2 LEU 132 far 0 99 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 10426 from cnoeabs.peaks (1.90, 2.42, 33.16 ppm; 3.46 A): 3 out of 12 assignments used, quality = 0.97: HB ILE 136 + HG3 GLN 133 OK 90 97 95 97 3.9-4.5 2.1/8185=38, 4528/4.0=38...(17) HB3 LYS 48 + HG3 GLN 47 OK 59 62 100 95 2.7-4.3 10474/3.0=27...(20) HB3 LYS 48 + HG2 GLN 47 OK 35 62 60 93 2.7-5.6 10474/3.0=27...(18) HB ILE 136 - HG2 GLN 133 far 0 97 0 - 5.6-5.9 HB3 LEU 132 - HG3 GLN 133 far 0 78 0 - 6.6-7.1 HB3 LEU 132 - HG2 GLN 133 far 0 78 0 - 6.8-7.2 HB2 ARG 140 - HG3 GLN 133 far 0 71 0 - 7.2-9.1 HB3 ARG 140 - HG3 GLN 133 far 0 97 0 - 8.4-9.6 HB2 ARG 140 - HG2 GLN 133 far 0 71 0 - 8.7-10.4 HB3 ARG 141 - HG3 GLN 133 far 0 93 0 - 9.6-12.3 HB3 ARG 140 - HG2 GLN 133 far 0 97 0 - 9.7-10.9 HB2 PRO 118 - HG2 GLN 47 far 0 81 0 - 9.9-13.5 Violated in 6 structures by 0.02 A. Peak 10427 from cnoeabs.peaks (1.62, 2.42, 33.16 ppm; 4.78 A): 2 out of 9 assignments used, quality = 0.88: HG3 LYS 48 + HG3 GLN 47 OK 69 72 95 100 2.8-5.7 1.8/9822=54, 3.0/9673=51...(19) HG3 LYS 48 + HG2 GLN 47 OK 61 72 85 100 3.8-6.1 ~9673=47, ~9822=41...(17) HG13 ILE 136 - HG3 GLN 133 far 0 60 0 - 5.9-6.7 HG3 ARG 49 - HG3 GLN 47 far 0 95 0 - 6.1-8.7 HG3 ARG 49 - HG2 GLN 47 far 0 95 0 - 6.4-8.7 HG2 ARG 140 - HG3 GLN 133 far 0 57 0 - 6.6-7.5 HG13 ILE 136 - HG2 GLN 133 far 0 60 0 - 7.3-8.2 HG2 ARG 140 - HG2 GLN 133 far 0 57 0 - 8.2-9.1 HG2 ARG 141 - HG3 GLN 133 far 0 87 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 10428 from cnoeabs.peaks (1.46, 2.42, 33.16 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.92: QB ALA 134 + HG3 GLN 133 OK 84 89 95 100 4.4-5.4 9638/2.9=60, 2.1/9602=57...(23) HG2 LYS 48 + HG3 GLN 47 OK 49 90 55 100 4.3-6.5 1.8/10304=46, 9822=46...(19) QB ALA 134 - HG2 GLN 133 poor 18 89 20 - 5.0-5.8 HG2 LYS 48 - HG2 GLN 47 far 9 90 10 - 4.8-7.1 Violated in 9 structures by 0.13 A. Peak 10429 from cnoeabs.peaks (0.76, 2.42, 33.16 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 136 + HG3 GLN 133 OK 100 100 100 100 3.5-4.6 9671=77, 9666/4.0=69...(19) QD1 ILE 136 + HG2 GLN 133 OK 85 100 85 100 4.7-5.8 9666/4.0=69, 9671/1.8=66...(18) QD1 LEU 79 - HG3 GLN 133 far 0 76 0 - 7.6-10.5 QD1 LEU 79 - HG2 GLN 133 far 0 76 0 - 8.3-11.4 Violated in 1 structures by 0.00 A. Peak 10431 from cnoeabs.peaks (1.38, 3.83, 58.15 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 132 + HA GLN 133 OK 100 100 100 100 2.9-3.1 9688/9666=86...(11) HB2 ARG 109 - HA GLN 133 far 0 100 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 10433 from cnoeabs.peaks (8.22, 2.42, 33.16 ppm; 5.07 A): 1 out of 5 assignments used, quality = 1.00: H ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.7-5.1 7740/4.0=75...(18) H MET 11 - HG3 GLN 47 far 0 90 0 - 6.3-38.5 H ILE 136 - HG2 GLN 133 far 0 100 0 - 6.3-6.7 H MET 11 - HG2 GLN 47 far 0 90 0 - 7.3-37.6 H ARG 141 - HG3 GLN 133 far 0 81 0 - 9.1-10.1 Violated in 4 structures by 0.01 A. Peak 10434 from cnoeabs.peaks (8.21, 2.14, 27.86 ppm; 5.00 A): 3 out of 4 assignments used, quality = 1.00: H ILE 136 + HB2 GLN 133 OK 100 100 100 100 5.7-5.9 7740/3.0=86, 7725/4.5=63...(14) H ILE 136 + HB3 GLN 133 OK 100 100 100 100 5.4-5.7 7740/3.0=86, 7725/4.5=63...(14) H GLU 131 + HB3 GLN 133 OK 20 63 45 72 5.7-6.2 7675/4.0=42, 3.6/4415=39 H GLU 131 - HB2 GLN 133 far 0 63 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 10438 from cnoeabs.peaks (8.68, 2.42, 33.16 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: H VAL 53 - HG2 GLN 47 far 14 94 15 - 5.1-7.0 H VAL 53 - HG3 GLN 47 far 9 94 10 - 5.6-7.3 H ASN 130 - HG2 GLN 133 far 0 99 0 - 7.9-8.7 H ASN 130 - HG3 GLN 133 far 0 99 0 - 8.6-9.2 Violated in 19 structures by 0.50 A. Peak 10439 from cnoeabs.peaks (3.96, 2.42, 33.16 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.99: HA LYS 48 + HG3 GLN 47 OK 93 98 95 100 2.8-5.1 9821=45, 3.0/10303=36...(25) HA LYS 48 + HG2 GLN 47 OK 87 98 90 99 3.2-5.1 9821=45, 9821/1.8=36...(21) Violated in 0 structures by 0.00 A. Peak 10442 from cnoeabs.peaks (0.41, 1.52, 18.21 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 132 + QB ALA 135 OK 95 95 100 100 4.8-5.5 2.1/9628=100...(18) QG2 VAL 82 - QB ALA 135 far 0 97 0 - 6.2-7.0 Violated in 6 structures by 0.03 A. Peak 10443 from cnoeabs.peaks (0.68, 1.52, 18.21 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 83 + QB ALA 135 OK 100 100 100 100 2.4-2.9 2541/10017=68, 10002=62...(27) QD1 LEU 87 - QB ALA 135 far 0 57 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 10444 from cnoeabs.peaks (0.87, 1.52, 18.21 ppm; 2.73 A): 2 out of 3 assignments used, quality = 0.97: QG2 ILE 83 + QB ALA 135 OK 88 89 100 100 1.8-2.4 10017=79, 2.1/9643=42...(25) QG2 VAL 80 + QB ALA 135 OK 78 81 100 97 3.1-3.6 2.1/9627=59...(17) QG2 ILE 136 - QB ALA 135 far 0 97 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 10445 from cnoeabs.peaks (6.64, 4.26, 54.53 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 84 + HA ALA 135 OK 99 99 100 100 3.0-5.3 8848/2.1=96, 8841=96...(7) Violated in 1 structures by 0.02 A. Peak 10446 from cnoeabs.peaks (6.96, 4.26, 54.53 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.93: HD21 ASN 139 + HA ALA 135 OK 93 93 100 100 3.8-4.5 9732/2.1=83, ~9735=72...(10) Violated in 0 structures by 0.00 A. Peak 10447 from cnoeabs.peaks (8.05, 4.21, 54.36 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HA ALA 134 OK 98 98 100 100 5.2-5.4 7714/2.8=89, 9660/2.1=88...(13) Violated in 20 structures by 0.84 A. Peak 10448 from cnoeabs.peaks (8.15, 4.21, 54.36 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.96: H SER 138 + HA ALA 134 OK 96 97 100 99 3.9-4.3 7779/4573=65...(9) H GLU 131 - HA ALA 134 far 0 63 0 - 7.3-7.9 Violated in 11 structures by 0.04 A. Peak 10450 from cnoeabs.peaks (8.45, 1.52, 18.21 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + QB ALA 135 OK 100 100 100 100 4.4-4.8 7759/7745=83...(20) Violated in 20 structures by 0.20 A. Peak 10451 from cnoeabs.peaks (8.04, 1.52, 18.21 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: H GLN 133 + QB ALA 135 OK 100 100 100 100 4.7-5.0 3.6/4586=88...(14) Violated in 0 structures by 0.00 A. Peak 10452 from cnoeabs.peaks (8.89, 1.52, 18.21 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + QB ALA 135 OK 100 100 100 100 2.7-3.6 6925/10017=84...(16) H MET 113 - QB ALA 135 far 0 78 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 10453 from cnoeabs.peaks (7.80, 0.76, 13.00 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 133 + QD1 ILE 136 OK 98 98 100 100 2.6-4.5 9608=93, 9607/4617=87...(17) H THR 110 - QD1 ILE 136 far 3 65 5 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 10454 from cnoeabs.peaks (7.91, 0.76, 13.00 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.27: H ILE 83 + QD1 ILE 136 OK 27 98 30 92 5.5-7.8 4.0/10759=73...(6) HD22 ASN 139 - QD1 ILE 136 poor 19 95 20 - 5.5-7.9 H ASN 139 - QD1 ILE 136 far 4 87 5 - 5.7-6.5 Violated in 20 structures by 1.42 A. Peak 10455 from cnoeabs.peaks (8.06, 0.76, 13.00 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.90: H GLN 133 + QD1 ILE 136 OK 90 90 100 100 3.3-4.1 2.8/9666=97...(31) Violated in 0 structures by 0.00 A. Peak 10456 from cnoeabs.peaks (7.80, 0.88, 16.73 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 133 + QG2 ILE 136 OK 96 96 100 100 3.4-4.6 9607=93, 1.7/9665=85...(11) H THR 110 - QG2 ILE 136 far 4 73 5 - 5.0-6.5 Violated in 10 structures by 0.13 A. Peak 10457 from cnoeabs.peaks (8.00, 0.88, 16.73 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: H ARG 140 + QG2 ILE 136 OK 100 100 100 100 3.6-4.2 9738=93, 7827/11575=77...(17) H ARG 145 - QG2 ILE 136 far 0 98 0 - 8.4-15.5 Violated in 0 structures by 0.00 A. Peak 10458 from cnoeabs.peaks (7.81, 1.91, 37.90 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.78: HE22 GLN 133 + HB ILE 136 OK 78 78 100 100 2.5-4.8 10456/2.1=87, ~9665=76...(13) H THR 110 - HB ILE 136 far 0 93 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 10459 from cnoeabs.peaks (9.46, 1.91, 37.90 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10461 from cnoeabs.peaks (4.47, 1.65, 28.66 ppm; 5.40 A): 1 out of 5 assignments used, quality = 0.40: HA SER 44 + HD2 LYS 48 OK 40 79 55 93 4.8-8.4 6430/6.0=47, ~9815=46...(9) HA SER 44 - HD3 LYS 48 poor 11 54 20 - 6.1-8.1 HA ASP 137 - HG13 ILE 136 far 0 100 0 - 6.5-6.7 HA ASP 41 - HD2 LYS 48 far 0 76 0 - 7.2-10.2 HA ASP 41 - HD3 LYS 48 far 0 52 0 - 7.5-10.8 Violated in 16 structures by 1.19 A. Peak 10462 from cnoeabs.peaks (2.80, 0.88, 16.73 ppm; 5.06 A): 2 out of 5 assignments used, quality = 1.00: HB3 ASN 139 + QG2 ILE 136 OK 100 100 100 100 4.7-5.4 4695/4612=71...(20) HB2 ASN 139 + QG2 ILE 136 OK 87 87 100 100 3.6-4.3 4.0/9727=68...(19) HE3 LYS 114 - QG2 ILE 136 far 0 92 0 - 6.4-11.1 HG3 GLN 111 - QG2 ILE 136 far 0 71 0 - 8.5-11.4 HB3 ASN 84 - QG2 ILE 136 far 0 73 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 10463 from cnoeabs.peaks (3.23, 0.88, 16.73 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 140 + QG2 ILE 136 OK 96 97 100 99 2.8-4.4 2.9/11575=64...(12) HD2 ARG 140 + QG2 ILE 136 OK 84 100 85 99 3.0-5.2 2.9/11575=64...(12) HB2 TYR 112 - QG2 ILE 136 far 0 68 0 - 7.2-10.0 HD2 ARG 141 - QG2 ILE 136 far 0 71 0 - 7.6-10.2 HD3 ARG 141 - QG2 ILE 136 far 0 81 0 - 8.6-10.4 HB3 TYR 117 - QG2 ILE 136 far 0 98 0 - 8.9-11.1 Violated in 2 structures by 0.00 A. Peak 10465 from cnoeabs.peaks (1.53, 0.99, 28.66 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 135 + HG12 ILE 136 OK 98 98 100 100 3.1-3.7 9689/2.1=97, 11611=97...(15) HB3 LEU 79 - HG12 ILE 136 far 0 87 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 10466 from cnoeabs.peaks (1.99, 0.76, 13.00 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: QE MET 113 + QD1 ILE 136 OK 100 100 100 100 1.8-2.9 9331=98, 9329/9685=46...(15) QE MET 59 - QD1 ILE 136 far 0 100 0 - 9.6-11.1 HB2 GLN 111 - QD1 ILE 136 far 0 99 0 - 9.7-11.2 Violated in 2 structures by 0.01 A. Peak 10467 from cnoeabs.peaks (1.26, 0.76, 13.00 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 4.0-4.3 3.2/9685=75, 3.0/9688=71...(22) Violated in 20 structures by 0.25 A. Peak 10468 from cnoeabs.peaks (1.68, 4.26, 60.42 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.45: HG3 ARG 141 + HA SER 138 OK 45 100 45 100 2.6-6.0 2.8/9717=83...(9) HG2 ARG 140 - HA SER 138 far 11 73 15 - 4.8-7.0 HD2 LYS 86 - HA SER 138 far 0 78 0 - 7.7-11.0 HG13 ILE 136 - HA SER 138 far 0 71 0 - 9.3-9.9 Violated in 16 structures by 0.74 A. Peak 10469 from cnoeabs.peaks (1.81, 4.26, 60.42 ppm; 3.83 A): 0 out of 2 assignments used, quality = 0.00: HB2 ARG 141 - HA SER 138 poor 20 98 20 - 3.8-5.5 HD3 LYS 86 - HA SER 138 far 0 93 0 - 8.1-10.2 Violated in 20 structures by 0.97 A. Peak 10470 from cnoeabs.peaks (2.77, 4.26, 60.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.73: HB3 ASP 137 + HA SER 138 OK 73 73 100 100 3.9-4.8 1.8/9716=73...(11) HB3 ASN 84 - HA SER 138 far 0 97 0 - 8.3-10.8 Violated in 8 structures by 0.04 A. Peak 10472 from cnoeabs.peaks (4.46, 4.26, 60.42 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 137 + HA SER 138 OK 99 99 100 100 4.7-4.8 7777/2.9=83, 4.9=70...(19) HA ASN 84 - HA SER 138 far 0 78 0 - 6.9-8.2 Violated in 20 structures by 0.42 A. Peak 10473 from cnoeabs.peaks (3.70, 4.01, 62.85 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.44: HA THR 107 + HB2 SER 103 OK 44 69 85 75 3.9-5.9 3448=41, 3.0/7258=32...(5) HA ILE 136 - HB3 SER 138 far 0 77 0 - 5.1-5.8 HA ILE 136 - HB2 SER 138 far 0 77 0 - 5.4-6.6 HA LEU 108 - HB2 SER 103 far 0 53 0 - 7.8-9.5 HA LEU 108 - HA VAL 63 far 0 54 0 - 9.6-10.4 HA ILE 136 - HB2 SER 103 far 0 73 0 - 9.7-12.9 Violated in 19 structures by 0.66 A. Peak 10476 from cnoeabs.peaks (3.70, 4.46, 56.38 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + HA ASP 137 OK 100 100 100 100 4.7-4.8 4612/9679=81, 5.0=71...(27) Violated in 20 structures by 0.33 A. Peak 10480 from cnoeabs.peaks (8.45, 4.26, 60.42 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + HA SER 138 OK 100 100 100 100 5.1-5.3 7776/2.9=92...(13) Violated in 20 structures by 0.61 A. Peak 10481 from cnoeabs.peaks (8.44, 4.00, 62.89 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.97: H ASP 137 + HB3 SER 138 OK 97 97 100 100 4.4-4.5 10475=96, 7776/4.0=75...(18) H ASP 137 - HB2 SER 138 far 5 97 5 - 5.2-6.0 H LYS 61 - HB3 SER 100 far 0 68 0 - 7.7-14.1 H LYS 61 - HB2 SER 103 far 0 42 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 10482 from cnoeabs.peaks (6.95, 4.00, 62.89 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: HD21 ASN 139 + HB2 SER 138 OK 100 100 100 100 2.7-4.3 7802/10486=83...(13) HD21 ASN 139 + HB3 SER 138 OK 100 100 100 100 2.8-5.2 10492/4.0=65...(14) Violated in 0 structures by 0.00 A. Peak 10485 from cnoeabs.peaks (4.64, 4.26, 60.42 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA SER 138 OK 97 97 100 100 4.6-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 10486 from cnoeabs.peaks (4.65, 4.00, 62.89 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.98: HA ASN 139 + HB2 SER 138 OK 98 100 100 98 4.0-4.2 10350/3.0=44...(17) HA ASN 139 - HB3 SER 138 far 0 100 0 - 4.8-5.5 HG1 THR 110 - HB2 SER 103 far 0 48 0 - 5.8-10.4 HA ASN 139 - HB2 SER 103 far 0 50 0 - 9.5-13.5 HA GLN 111 - HB2 SER 103 far 0 48 0 - 10.0-12.2 HA ASP 16 - HB2 SER 103 far 0 29 0 - 10.0-25.2 Violated in 20 structures by 0.21 A. Peak 10487 from cnoeabs.peaks (4.27, 2.83, 39.41 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.79: HA ARG 140 + HB2 ASN 139 OK 79 79 100 100 4.4-4.6 10370/3.0=58, 10497=47...(18) HA ALA 135 - HB2 ASN 139 far 0 77 0 - 5.4-6.2 HA SER 138 - HB2 ASN 139 far 0 79 0 - 5.7-5.8 HA GLU 142 - HB2 ASN 139 far 0 57 0 - 8.1-9.2 HA THR 18 - HB3 ASN 54 far 0 71 0 - 10.0-21.3 Violated in 20 structures by 0.14 A. Peak 10488 from cnoeabs.peaks (7.36, 2.82, 39.01 ppm; 6.53 A): 2 out of 4 assignments used, quality = 0.91: QD PHE 43 + HB2 ASP 40 OK 72 73 100 98 4.1-4.9 ~875=64, ~875=50...(11) H ASP 41 + HB2 ASP 40 OK 68 68 100 100 3.5-3.8 4.4=100 H ARG 109 - HB3 ASN 139 far 0 47 0 - 8.0-9.7 H ARG 109 - HB2 ASN 139 far 0 87 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 10490 from cnoeabs.peaks (8.17, 2.82, 39.01 ppm; 4.73 A): 1 out of 7 assignments used, quality = 0.74: H SER 138 + HB2 ASN 139 OK 74 76 100 98 4.5-4.9 7790/4.0=58...(11) H GLU 142 - HB3 ASN 139 poor 9 38 25 - 5.2-6.2 H GLU 142 - HB2 ASN 139 far 0 73 0 - 5.8-6.7 H SER 138 - HB3 ASN 139 far 0 39 0 - 6.0-6.4 H THR 107 - HB3 ASN 139 far 0 50 0 - 7.8-10.0 H HIS 14 - HB2 ASP 40 far 0 44 0 - 8.0-27.0 H THR 107 - HB2 ASN 139 far 0 90 0 - 8.5-10.3 Violated in 14 structures by 0.08 A. Peak 10493 from cnoeabs.peaks (1.73, 2.80, 39.01 ppm; 5.14 A): 2 out of 9 assignments used, quality = 0.97: HG3 ARG 140 + HB3 ASN 139 OK 92 98 95 99 4.8-6.2 7827/4.6=72...(12) HG3 ARG 140 + HB2 ASN 139 OK 57 58 100 99 4.2-5.2 11575/10336=72...(10) HB ILE 83 - HB2 ASN 139 poor 16 41 40 - 5.6-6.8 HB3 ARG 144 - HB3 ASN 139 far 5 100 5 - 4.6-14.9 HB3 ARG 144 - HB2 ASN 139 far 3 61 5 - 5.8-15.9 HB3 ARG 109 - HB2 ASN 139 far 0 58 0 - 6.2-7.8 HB3 ARG 109 - HB3 ASN 139 far 0 98 0 - 6.4-8.7 HB ILE 83 - HB3 ASN 139 far 0 78 0 - 6.6-7.9 HG3 ARG 89 - HB3 ASN 139 far 0 99 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 10494 from cnoeabs.peaks (1.89, 2.80, 39.01 ppm; 6.00 A): 5 out of 12 assignments used, quality = 1.00: HB3 ARG 140 + HB3 ASN 139 OK 100 100 100 100 6.0-6.7 7825/4.6=93, ~10487=75...(15) HB3 ARG 140 + HB2 ASN 139 OK 61 61 100 100 5.8-6.2 7825/4.6=93, ~10374=67...(12) HB ILE 136 + HB2 ASN 139 OK 41 41 100 100 5.4-6.0 2.1/10336=100, ~4695=69...(16) HB3 ARG 141 + HB3 ASN 139 OK 33 100 70 47 6.6-7.6 4723/4.6=35, 9725/4.0=18 HB3 ARG 141 + HB2 ASN 139 OK 24 61 80 49 6.1-7.3 4723/4.6=35, 9725/4.0=18 HB2 LYS 86 - HB3 ASN 139 poor 13 68 65 29 6.4-7.7 ~10362=18, 9736/3.5=12 HG13 ILE 83 - HB2 ASN 139 poor 9 38 25 - 6.6-7.7 HB2 ARG 144 - HB3 ASN 139 far 4 87 5 - 5.2-15.8 HB2 ARG 144 - HB2 ASN 139 far 2 47 5 - 6.5-16.7 HB ILE 136 - HB3 ASN 139 far 0 78 0 - 7.1-7.7 HG13 ILE 83 - HB3 ASN 139 far 0 73 0 - 7.2-8.6 HB2 LYS 86 - HB2 ASN 139 far 0 35 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 10495 from cnoeabs.peaks (1.63, 2.80, 39.01 ppm; 5.14 A): 2 out of 10 assignments used, quality = 0.72: HG2 ARG 140 + HB3 ASN 139 OK 58 65 90 99 5.5-6.1 1.8/10493=50...(14) HG2 ARG 140 + HB2 ASN 139 OK 32 33 100 98 4.4-5.1 7826/4.6=47, ~10374=40...(13) HG13 ILE 136 - HB2 ASN 139 poor 19 35 55 - 5.8-6.4 HG3 ARG 144 - HB3 ASN 139 far 5 97 5 - 4.2-15.6 HG2 ARG 144 - HB3 ASN 139 far 4 71 5 - 5.9-14.7 HG3 ARG 144 - HB2 ASN 139 far 3 56 5 - 5.8-16.2 HG13 ILE 136 - HB3 ASN 139 far 0 68 0 - 7.1-7.9 HG2 ARG 144 - HB2 ASN 139 far 0 36 0 - 7.5-15.5 HG2 ARG 141 - HB2 ASN 139 far 0 43 0 - 7.7-8.3 HG2 ARG 141 - HB3 ASN 139 far 0 81 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 10496 from cnoeabs.peaks (0.88, 1.93, 30.10 ppm; 5.52 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.0-4.2 11016/4718=93...(17) QG2 ILE 83 - HB2 ARG 140 poor 18 71 25 - 6.1-7.2 HB3 LEU 42 - HB2 PRO 118 far 0 91 0 - 8.9-11.8 HB3 LEU 42 - HB3 GLU 122 far 0 35 0 - 9.1-10.9 QG2 VAL 80 - HB2 PRO 118 far 0 90 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10497 from cnoeabs.peaks (2.83, 4.28, 57.11 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 139 + HA ARG 140 OK 100 100 100 100 4.4-4.6 10487=99, 3.0/10370=65...(17) HB3 ASN 139 + HA ARG 140 OK 73 73 100 100 4.2-4.5 1.8/10487=84...(18) Violated in 0 structures by 0.00 A. Peak 10498 from cnoeabs.peaks (4.46, 1.74, 27.04 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 137 + HG3 ARG 140 OK 99 99 100 100 2.0-4.4 9703=85, 9704/1.8=79...(17) HA SER 103 - HG3 ARG 89 far 0 60 0 - 8.1-12.8 HA SER 103 - HG3 ARG 140 far 0 95 0 - 9.0-13.4 HA ASN 84 - HG3 ARG 140 far 0 78 0 - 10.0-11.7 Violated in 4 structures by 0.02 A. Peak 10499 from cnoeabs.peaks (4.46, 3.23, 43.40 ppm; 3.76 A): 2 out of 5 assignments used, quality = 0.76: HA ASP 137 + HD2 ARG 140 OK 53 89 60 100 3.6-5.2 9703/2.9=52, 9704/2.9=52...(17) HA ASP 137 + HD3 ARG 140 OK 48 65 75 100 3.1-5.2 9713=53, 9703/2.9=52...(17) HA SER 103 - HD3 ARG 89 far 0 100 0 - 8.2-12.6 HA SER 103 - HD2 ARG 89 far 0 80 0 - 8.3-13.0 HA SER 103 - HD3 ARG 140 far 0 65 0 - 9.5-14.2 Violated in 14 structures by 0.20 A. Peak 10502 from cnoeabs.peaks (3.94, 4.24, 56.73 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.89: HA2 GLY 143 + HA GLU 142 OK 78 78 100 99 4.3-4.4 3.0/7865=75, 10518=75...(9) HA3 GLY 143 + HA GLU 142 OK 49 50 100 98 4.4-4.6 3.0/7865=75...(9) HA3 GLY 143 - HA ARG 141 far 0 65 0 - 6.0-7.7 HA2 GLY 143 - HA ARG 141 far 0 96 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 10503 from cnoeabs.peaks (0.87, 3.22, 43.34 ppm; 3.71 A): 2 out of 11 assignments used, quality = 0.98: QG2 ILE 136 + HD3 ARG 140 OK 92 94 100 98 2.8-4.4 10334=53, 11016/2.9=53...(12) QG2 ILE 136 + HD2 ARG 140 OK 81 98 85 98 3.0-5.2 11016/2.9=53...(12) QD1 LEU 97 - HD3 ARG 89 far 0 87 0 - 5.9-11.0 QD2 LEU 97 - HD3 ARG 89 far 0 52 0 - 6.8-12.2 QG2 ILE 83 - HD2 ARG 140 far 0 87 0 - 7.0-8.8 QG2 ILE 83 - HD3 ARG 140 far 0 81 0 - 7.1-8.5 QD1 ILE 101 - HD3 ARG 89 far 0 81 0 - 7.4-12.3 QG2 ILE 101 - HD3 ARG 89 far 0 85 0 - 7.9-11.5 QG2 ILE 136 - HD3 ARG 141 far 0 65 0 - 8.6-10.4 QG2 ILE 83 - HD3 ARG 141 far 0 53 0 - 9.3-11.5 QG2 ILE 83 - HD3 ARG 89 far 0 72 0 - 9.9-13.7 Violated in 3 structures by 0.05 A. Peak 10504 from cnoeabs.peaks (0.76, 3.22, 43.34 ppm; 4.86 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 136 - HD3 ARG 140 far 5 96 5 - 5.7-7.9 QD1 ILE 136 - HD2 ARG 140 far 0 100 0 - 6.5-8.5 QD1 LEU 108 - HD3 ARG 89 far 0 79 0 - 6.5-8.5 QD1 LEU 72 - HD3 ARG 89 far 0 89 0 - 9.6-11.8 QD1 LEU 79 - HD3 ARG 140 far 0 75 0 - 9.9-12.1 Violated in 20 structures by 1.06 A. Peak 10505 from cnoeabs.peaks (1.08, 1.68, 27.30 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.67: QD2 LEU 26 + HG LEU 26 OK 67 67 100 100 2.1-2.1 2.1=100 HG2 ARG 35 - HG LEU 26 far 0 64 0 - 5.5-10.2 QG2 VAL 53 - HG LEU 26 far 0 41 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (4.64, 2.10, 29.77 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.45: HA ASN 139 + HB3 GLU 142 OK 45 100 45 100 3.6-6.5 10358=98, 10378/1.8=86...(4) Violated in 17 structures by 0.97 A. Peak 10508 from cnoeabs.peaks (4.65, 2.32, 36.46 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.60: HA ASN 139 + HG2 GLU 142 OK 60 100 60 100 4.0-7.4 10359=100, 10358/4855=82...(5) Violated in 14 structures by 0.72 A. Peak 10510 from cnoeabs.peaks (8.01, 4.25, 56.56 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.86: H ARG 144 + HA GLU 142 OK 70 83 90 94 3.4-5.9 3.5/10518=64...(3) H ARG 140 + HA ARG 141 OK 54 71 80 96 4.9-5.3 10509/3.6=49, ~4711=37...(16) H ARG 144 - HA ARG 141 far 6 65 10 - 3.9-9.0 H ARG 145 - HA ARG 141 far 0 86 0 - 5.9-12.4 H ARG 140 - HA GLU 142 far 0 89 0 - 6.7-7.5 H ARG 145 - HA GLU 142 far 0 100 0 - 7.6-9.0 Violated in 11 structures by 0.07 A. Peak 10513 from cnoeabs.peaks (7.28, 1.87, 30.76 ppm; 5.72 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 106 - HB2 ARG 144 far 5 99 5 - 6.6-17.0 QE PHE 106 - HB3 ARG 141 far 0 55 0 - 7.9-11.9 Violated in 20 structures by 3.10 A. Peak 10514 from cnoeabs.peaks (6.93, 1.87, 30.76 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HD21 ASN 139 - HB3 ARG 141 far 2 39 5 - 5.6-8.8 HD21 ASN 139 - HB2 ARG 144 far 0 81 0 - 9.2-19.1 Violated in 20 structures by 2.37 A. Peak 10515 from cnoeabs.peaks (8.48, 3.93, 45.14 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10516 from cnoeabs.peaks (4.12, 4.36, 55.57 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 145 + HA ARG 144 OK 98 99 100 99 4.3-4.3 3.0/7887=95, ~7888=40...(7) Violated in 0 structures by 0.00 A. Peak 10517 from cnoeabs.peaks (3.92, 4.36, 55.57 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.94: HA2 GLY 143 + HA ARG 144 OK 94 95 100 100 4.4-4.8 1.8/10384=91...(10) Violated in 1 structures by 0.00 A. Peak 10518 from cnoeabs.peaks (4.26, 3.93, 45.14 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.94: HA GLU 142 + HA2 GLY 143 OK 94 99 100 95 4.3-4.4 7865/7870=70, 10502=36...(9) HA ARG 140 - HA2 GLY 143 far 0 81 0 - 5.5-8.1 HA ARG 141 - HA2 GLY 143 far 0 87 0 - 6.1-7.5 HA SER 138 - HA2 GLY 143 far 0 98 0 - 10.0-11.8 Violated in 20 structures by 0.67 A. Peak 10519 from cnoeabs.peaks (3.98, 4.36, 55.57 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.94: HA3 GLY 143 + HA ARG 144 OK 94 95 100 100 4.4-4.6 1.8/10381=78, ~7875=59...(11) HB3 SER 103 - HA ARG 144 far 0 76 0 - 6.3-17.4 HB2 SER 103 - HA ARG 144 far 0 68 0 - 7.8-18.7 HA PHE 106 - HA ARG 144 far 0 65 0 - 9.6-18.5 Violated in 1 structures by 0.00 A. Peak 10520 from cnoeabs.peaks (7.13, 1.57, 27.07 ppm; 5.41 A): 2 out of 8 assignments used, quality = 0.43: QD PHE 106 + HG2 ARG 109 OK 25 95 45 58 5.8-7.6 3.7/9234=29, 5641/3.0=14...(7) QD PHE 106 + HG3 ARG 109 OK 24 81 50 60 4.4-7.3 3.7/10745=37...(6) QD PHE 106 - HG2 ARG 145 far 0 99 0 - 6.8-18.1 QD PHE 106 - HG3 ARG 145 far 0 100 0 - 6.9-18.7 QD TYR 117 - HG2 ARG 109 far 0 88 0 - 7.1-10.6 QD TYR 117 - HG3 ARG 109 far 0 73 0 - 7.6-10.6 QE TYR 115 - HG2 ARG 109 far 0 62 0 - 9.4-13.0 QE TYR 115 - HG3 ARG 109 far 0 49 0 - 9.9-13.0 Violated in 16 structures by 0.38 A. Peak 10521 from cnoeabs.peaks (7.32, 4.13, 57.32 ppm; 5.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 10523 from cnoeabs.peaks (3.21, 4.13, 57.32 ppm; 4.87 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 144 - HA ARG 145 poor 18 71 25 - 4.9-8.2 HD3 ARG 144 - HA ARG 145 far 8 83 10 - 5.0-8.3 HD3 ARG 140 - HA ARG 145 far 0 99 0 - 6.9-18.1 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 7.6-14.9 HD2 ARG 140 - HA ARG 145 far 0 93 0 - 7.8-17.1 HD2 ARG 141 - HA ARG 145 far 0 99 0 - 8.0-15.1 Violated in 17 structures by 0.90 A. Peak 10526 from cnoeabs.peaks (-1.14, 0.11, 19.31 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.87: QG1 VAL 82 + QG1 VAL 73 OK 87 87 100 100 3.6-4.0 2.1/8585=89, 2.1/8590=67...(33) Violated in 8 structures by 0.04 A. Peak 10527 from cnoeabs.peaks (1.34, 3.62, 57.62 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HA LYS 61 OK 100 100 100 100 5.0-5.1 6563/3.0=76, 8312=69...(12) Violated in 20 structures by 0.84 A. Peak 10528 from cnoeabs.peaks (7.70, 1.26, 25.29 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.79: H GLN 62 + HG3 LYS 61 OK 56 57 100 98 4.4-5.7 3.3/6568=41, 3.5/1654=41...(16) H GLN 62 + HG2 LYS 61 OK 53 54 100 98 4.5-5.8 3.3/6567=41, 3.5/1653=41...(16) H SER 100 - HG2 LYS 61 far 0 59 0 - 6.9-13.9 H SER 100 - HG3 LYS 61 far 0 63 0 - 7.1-12.7 Violated in 0 structures by 0.00 A. Peak 10529 from cnoeabs.peaks (1.33, 2.35, 32.00 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 60 + HB2 PRO 98 OK 95 100 95 100 1.9-5.5 9145/3.0=75, 8327/2.3=70...(13) Violated in 1 structures by 0.05 A. Peak 10534 from cnoeabs.peaks (2.04, 1.90, 37.21 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.92: HG2 PRO 98 + HB ILE 101 OK 89 99 90 100 2.2-5.9 10535/2.1=79...(51) HG3 PRO 98 + HB ILE 101 OK 30 85 35 100 2.4-6.6 ~10535=57, ~9175=37...(50) Violated in 3 structures by 0.04 A. Peak 10535 from cnoeabs.peaks (2.05, 0.88, 17.37 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.70: HG2 PRO 98 + QG2 ILE 101 OK 70 100 70 100 2.7-5.6 10534/2.1=38, 9142=30...(55) HG3 PRO 98 - QG2 ILE 101 poor 20 98 20 - 3.4-6.3 HB2 LEU 26 - QG2 ILE 56 far 4 29 15 - 3.4-6.2 HB3 GLN 62 - QG2 ILE 56 far 0 34 0 - 6.7-8.7 HB3 LYS 61 - QG2 ILE 101 far 0 71 0 - 6.9-10.6 HB3 GLN 62 - QG2 ILE 101 far 0 83 0 - 7.8-12.3 HG3 PRO 98 - QG2 ILE 56 far 0 45 0 - 8.2-13.6 HG2 PRO 98 - QG2 ILE 56 far 0 48 0 - 8.8-13.4 HB3 LYS 61 - QG2 ILE 56 far 0 28 0 - 9.1-10.9 HA ARG 35 - QG2 ILE 56 far 0 45 0 - 9.7-12.3 Violated in 18 structures by 0.74 A. Peak 10540 from cnoeabs.peaks (9.32, 0.89, 13.44 ppm; 6.53 A): 1 out of 1 assignment used, quality = 0.97: H ALA 60 + QD1 ILE 101 OK 97 97 100 100 1.9-6.0 2.9/10177=100, ~8316=83...(18) Violated in 0 structures by 0.00 A. Peak 10541 from cnoeabs.peaks (8.41, 0.89, 13.44 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.92: H LYS 61 + QD1 ILE 101 OK 77 97 80 99 4.0-7.2 3.7/10177=94...(11) H SER 103 + QD1 ILE 101 OK 63 90 75 93 4.4-6.5 4.6/10172=42, 10188=33...(13) Violated in 2 structures by 0.02 A. Peak 10542 from cnoeabs.peaks (8.88, 0.89, 13.44 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10543 from cnoeabs.peaks (7.70, 0.89, 13.44 ppm; 5.78 A): 3 out of 3 assignments used, quality = 0.91: H SER 100 + QD1 ILE 101 OK 73 73 100 100 2.2-6.1 2.9/9162=90, 4.6/3360=78...(17) H GLN 62 + QD1 ILE 101 OK 53 68 85 92 5.1-7.3 4.9/10131=66...(9) H PHE 106 + QD1 ILE 101 OK 28 99 30 95 6.3-8.9 9225/3.1=79...(7) Violated in 0 structures by 0.00 A. Peak 10544 from cnoeabs.peaks (7.97, 1.90, 37.21 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.65: H ALA 104 + HB ILE 101 OK 65 65 100 100 2.5-4.2 2.9/10176=100, ~10181=98...(25) Violated in 0 structures by 0.00 A. Peak 10545 from cnoeabs.peaks (3.13, 1.19, 41.53 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.95: HA ALA 105 + HB3 LEU 108 OK 87 87 100 100 2.8-5.4 ~9221=92, ~9221=87...(15) HD2 ARG 109 + HB3 LEU 108 OK 56 93 70 86 6.0-9.1 5.7/7287=85 HB3 PHE 106 + HB3 LEU 108 OK 22 100 60 37 7.1-9.3 ~11130=21, ~10824=19 HA LEU 79 - HB3 LEU 108 far 15 100 15 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 10546 from cnoeabs.peaks (3.13, 0.93, 41.53 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.73: HA ALA 105 + HB2 LEU 108 OK 73 73 100 100 2.5-5.0 ~9221=92, ~9221=87...(15) HA LEU 79 - HB2 LEU 108 poor 20 98 20 - 7.3-8.6 HB3 PHE 106 - HB2 LEU 108 far 15 97 15 - 6.9-9.5 HD2 ARG 109 - HB2 LEU 108 far 12 83 15 - 7.3-8.9 HB2 TYR 70 - HB2 LEU 108 far 0 92 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 10547 from cnoeabs.peaks (6.52, 0.93, 41.53 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: HZ3 TRP 88 + HB2 LEU 108 OK 100 100 100 100 2.3-4.0 9916/3511=82, ~9914=62...(20) Violated in 0 structures by 0.00 A. Peak 10548 from cnoeabs.peaks (6.40, 0.93, 41.53 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10549 from cnoeabs.peaks (7.35, 0.93, 41.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H ARG 109 + HB2 LEU 108 OK 100 100 100 100 2.4-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 10550 from cnoeabs.peaks (7.22, 1.19, 41.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: HE3 TRP 88 + HB3 LEU 108 OK 76 76 100 100 2.7-3.8 9914/3.2=100, ~10547=81...(16) Violated in 0 structures by 0.00 A. Peak 10551 from cnoeabs.peaks (6.51, 1.19, 41.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HZ3 TRP 88 + HB3 LEU 108 OK 97 97 100 100 2.7-3.8 10547/1.8=97, ~9914=84...(18) Violated in 0 structures by 0.00 A. Peak 10552 from cnoeabs.peaks (8.65, 0.73, 23.80 ppm; 5.53 A): 2 out of 2 assignments used, quality = 0.95: H THR 92 + QD2 LEU 108 OK 78 78 100 100 3.6-5.7 10553/2.1=76, ~9913=64...(16) H LEU 69 + QD2 LEU 108 OK 77 87 100 89 5.4-6.3 2.9/9257=50, 5.0/8477=46...(6) Violated in 0 structures by 0.00 A. Peak 10553 from cnoeabs.peaks (8.67, 0.75, 26.39 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: H THR 92 + QD1 LEU 108 OK 100 100 100 100 3.1-3.8 7075/9259=62...(18) H THR 92 - QD1 LEU 72 far 4 88 5 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 10554 from cnoeabs.peaks (8.85, 3.61, 60.23 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.93: H MET 113 + HA ARG 109 OK 93 93 100 100 3.7-5.1 3.9/7354=81, 7373=79...(10) Violated in 0 structures by 0.00 A. Peak 10555 from cnoeabs.peaks (9.54, 3.61, 60.23 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + HA ARG 109 OK 100 100 100 100 3.3-4.6 2.8/9267=100, 10531=93...(24) Violated in 0 structures by 0.00 A. Peak 10556 from cnoeabs.peaks (9.53, 1.72, 29.64 ppm; 6.73 A): 1 out of 3 assignments used, quality = 0.97: HE1 TRP 88 + HB3 ARG 109 OK 97 97 100 100 2.6-5.0 2.8/10234=91...(29) HE1 TRP 88 - HB3 GLU 81 far 0 59 0 - 8.5-9.7 HE1 TRP 88 - HB2 GLU 81 far 0 35 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 10560 from cnoeabs.peaks (6.94, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 112 + HB3 TYR 112 OK 98 98 100 100 2.3-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 10561 from cnoeabs.peaks (6.46, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.63: HH2 TRP 88 + HB3 TYR 112 OK 63 65 100 96 2.3-4.0 10559/7367=83...(6) Violated in 0 structures by 0.00 A. Peak 10563 from cnoeabs.peaks (4.01, 1.99, 17.69 ppm; 4.29 A): 1 out of 7 assignments used, quality = 0.99: HB THR 107 + QE MET 59 OK 99 99 100 100 1.8-3.4 9249=99, 9203/9200=68...(21) HB2 SER 103 - QE MET 59 poor 10 100 25 40 4.7-6.9 10352/10403=23...(6) HA VAL 63 - QE MET 59 far 0 92 0 - 6.2-8.1 HA LEU 69 - QE MET 59 far 0 95 0 - 6.3-9.0 HB3 SER 100 - QE MET 59 far 0 100 0 - 8.4-11.6 HA MET 113 - QE MET 59 far 0 96 0 - 9.1-12.2 HA LYS 114 - QE MET 59 far 0 96 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 10564 from cnoeabs.peaks (3.83, 1.99, 17.69 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 104 + QE MET 59 OK 99 99 100 100 1.9-4.5 10197=99, 2.1/10405=93...(15) HA LEU 66 - QE MET 59 far 0 97 0 - 6.3-9.4 HA THR 110 - QE MET 59 far 0 81 0 - 7.3-9.1 HB2 SER 100 - QE MET 59 far 0 100 0 - 7.6-10.6 HA MET 68 - QE MET 59 far 0 99 0 - 9.2-11.9 Violated in 1 structures by 0.02 A. Peak 10565 from cnoeabs.peaks (1.62, 1.99, 17.69 ppm; 4.01 A): 3 out of 5 assignments used, quality = 1.00: HG LEU 108 + QE MET 59 OK 96 98 100 98 1.8-3.2 2.1/10408=45...(18) HB2 LEU 97 + QE MET 59 OK 95 97 100 99 2.7-4.6 3.2/9129=51...(26) HB3 LEU 64 + QE MET 59 OK 46 100 50 93 3.6-5.8 1843/10409=53...(19) HD2 LYS 61 - QE MET 59 far 0 76 0 - 8.3-11.5 HD3 LYS 61 - QE MET 59 far 0 76 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 10566 from cnoeabs.peaks (1.30, 1.99, 17.69 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.86: QB ALA 104 + QE MET 59 OK 86 90 95 100 2.4-5.0 9200=85, 2.1/10402=69...(16) QG2 THR 102 - QE MET 59 far 0 60 0 - 5.9-8.7 HG12 ILE 58 - QE MET 59 far 0 96 0 - 7.9-9.7 HG13 ILE 58 - QE MET 59 far 0 99 0 - 8.0-10.0 HG12 ILE 83 - QE MET 59 far 0 99 0 - 8.5-10.8 Violated in 1 structures by 0.07 A. Peak 10567 from cnoeabs.peaks (1.22, 1.99, 17.69 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 107 + QE MET 59 OK 100 100 100 100 1.8-2.2 2.1/10401=76, 9251=54...(26) HG12 ILE 101 + QE MET 59 OK 66 95 75 93 3.2-6.1 10132=49, 3.2/10407=24...(20) HG12 ILE 56 - QE MET 59 far 0 89 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 10568 from cnoeabs.peaks (0.87, 1.99, 17.69 ppm; 3.18 A): 5 out of 8 assignments used, quality = 1.00: QD1 LEU 97 + QE MET 59 OK 92 99 95 98 1.7-5.2 9129=56, 9027/10097=42...(32) QG2 ILE 101 + QE MET 59 OK 89 97 95 96 1.8-4.6 10181/9200=45...(26) QD1 ILE 101 + QE MET 59 OK 57 95 65 92 1.8-5.4 2.1/10132=29...(27) QD2 LEU 97 + QE MET 59 OK 47 68 75 92 2.4-4.8 2.1/9129=43...(20) QD1 LEU 64 + QE MET 59 OK 27 95 35 82 2.4-5.2 2.1/10409=38, ~8374=18...(18) QG2 ILE 56 - QE MET 59 far 0 99 0 - 6.1-8.3 QG2 ILE 83 - QE MET 59 far 0 89 0 - 8.4-10.1 QG2 ILE 136 - QE MET 59 far 0 97 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 10569 from cnoeabs.peaks (0.74, 1.99, 17.69 ppm; 3.74 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + QE MET 59 OK 96 97 100 99 2.0-4.0 9196/9200=64, 10232=37...(20) QD2 LEU 108 + QE MET 59 OK 95 99 100 96 1.8-3.6 10170=46, 2.1/10232=30...(18) QG2 VAL 73 - QE MET 59 far 0 85 0 - 6.2-8.2 QD1 LEU 72 - QE MET 59 far 0 81 0 - 6.8-10.4 QD2 LEU 72 - QE MET 59 far 0 71 0 - 8.0-9.6 QD2 LEU 87 - QE MET 59 far 0 65 0 - 8.7-11.4 QD1 ILE 136 - QE MET 59 far 0 83 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 10570 from cnoeabs.peaks (8.51, 1.99, 17.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H LEU 108 + QE MET 59 OK 100 100 100 100 2.2-3.9 3458/9249=97...(15) H GLN 111 + QE MET 59 OK 80 87 100 92 4.5-6.6 4.7/3647=37...(11) Violated in 0 structures by 0.00 A. Peak 10572 from cnoeabs.peaks (8.96, 1.92, 35.50 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.99: H MET 59 + HB2 MET 59 OK 99 99 100 100 2.2-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 10573 from cnoeabs.peaks (8.97, 1.78, 35.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H MET 59 + HB3 MET 59 OK 100 100 100 100 2.3-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 10574 from cnoeabs.peaks (0.87, 2.38, 32.38 ppm; 3.46 A): 9 out of 12 assignments used, quality = 1.00: QD1 LEU 97 + HG3 MET 59 OK 90 95 95 99 2.0-6.0 9129/3.4=45...(36) QD1 LEU 97 + HG2 MET 59 OK 82 97 85 99 1.8-5.0 9129/3.4=45...(36) QD1 ILE 101 + HG3 MET 59 OK 73 89 85 97 1.9-6.4 9181=50, 9181/1.8=24...(37) QD2 LEU 97 + HG2 MET 59 OK 64 76 85 99 1.8-5.1 10627/3.0=59, 8378=34...(26) QD2 LEU 97 + HG3 MET 59 OK 62 74 85 99 1.9-5.4 10627/3.0=59, 8378=32...(26) QG2 ILE 101 + HG3 MET 59 OK 53 93 60 96 1.9-6.1 10140/3.7=34...(34) QD1 ILE 101 + HG2 MET 59 OK 48 90 55 96 1.8-7.5 9181/1.8=37, 9181=33...(36) QG2 ILE 101 + HG2 MET 59 OK 45 95 50 95 3.2-7.2 10140/3.7=34...(35) QD1 LEU 64 + HG2 MET 59 OK 42 97 45 95 3.6-6.5 2.1/8374=52, 8378=26...(25) QD1 LEU 64 - HG3 MET 59 far 14 96 15 - 4.1-7.2 QG2 ILE 56 - HG2 MET 59 far 0 100 0 - 5.5-9.0 QG2 ILE 56 - HG3 MET 59 far 0 99 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 10575 from cnoeabs.peaks (1.22, 2.38, 32.38 ppm; 4.60 A): 4 out of 5 assignments used, quality = 1.00: QG2 THR 107 + HG2 MET 59 OK 100 100 100 100 1.9-5.0 10916/8374=67, 9253=50...(22) QG2 THR 107 + HG3 MET 59 OK 99 99 100 100 2.9-4.8 9253=49, ~10401=46...(22) HG12 ILE 101 + HG3 MET 59 OK 73 97 75 99 2.0-6.9 2.1/9181=57...(30) HG12 ILE 101 + HG2 MET 59 OK 49 99 50 99 2.4-8.2 10132/3.4=48, ~9181=42...(30) HG12 ILE 56 - HG2 MET 59 far 0 78 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 10576 from cnoeabs.peaks (1.35, 2.38, 32.38 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 60 + HG2 MET 59 OK 95 99 100 97 2.9-5.0 8328/1.8=48...(12) QB ALA 60 + HG3 MET 59 OK 95 97 100 97 2.4-4.4 8328/1.8=44...(13) Violated in 0 structures by 0.00 A. Peak 10577 from cnoeabs.peaks (3.75, 1.28, 26.45 ppm; 5.58 A): 4 out of 4 assignments used, quality = 1.00: HA3 GLY 15 + HG13 ILE 58 OK 89 99 90 100 2.2-12.7 8280/3.2=48, 8285/2.1=47...(18) HA3 GLY 15 + HG12 ILE 58 OK 70 100 70 100 2.7-12.7 8280/3.2=48, 8285/2.1=47...(18) HA2 GLY 15 + HG13 ILE 58 OK 69 99 70 100 2.4-10.9 8285/2.1=48, 8280/3.2=44...(18) HA2 GLY 15 + HG12 ILE 58 OK 65 100 65 100 2.6-10.9 8285/2.1=48, 8280/3.2=44...(18) Violated in 1 structures by 0.18 A. Peak 10578 from cnoeabs.peaks (7.74, 0.56, 11.03 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.99: H GLN 62 + QD1 ILE 58 OK 99 99 100 100 3.7-5.4 8294/3.1=74...(17) Violated in 0 structures by 0.00 A. Peak 10579 from cnoeabs.peaks (8.43, 0.56, 11.03 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.95: H LYS 61 + QD1 ILE 58 OK 89 99 90 100 5.0-6.4 8295/3.1=89, 3.0/8286=57...(17) H GLY 15 + QD1 ILE 58 OK 52 68 80 96 2.1-10.3 4.2/8287=57, 3.0/8285=38...(13) Violated in 7 structures by 0.07 A. Peak 10580 from cnoeabs.peaks (8.29, 0.58, 16.80 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H LEU 64 + QG2 ILE 58 OK 99 100 100 100 4.1-5.3 3.6/8281=74, 9812/3.1=73...(7) H THR 18 - QG2 ILE 58 far 0 99 0 - 6.2-11.5 H GLN 25 - QG2 ILE 58 far 0 81 0 - 8.2-10.3 H THR 99 - QG2 ILE 58 far 0 87 0 - 8.5-12.9 Violated in 17 structures by 0.24 A. Peak 10581 from cnoeabs.peaks (8.44, 1.28, 26.45 ppm; 6.09 A): 4 out of 5 assignments used, quality = 0.99: H LYS 61 + HG13 ILE 58 OK 80 89 90 100 5.8-7.2 8295/3.2=88, ~8279=71...(17) H GLY 15 + HG13 ILE 58 OK 68 82 85 98 2.0-13.1 ~8285=37, ~8285=36...(13) H LYS 61 + HG12 ILE 58 OK 64 92 70 100 6.4-7.2 8295/3.2=88, ~8279=71...(16) H GLY 15 + HG12 ILE 58 OK 58 85 70 98 3.5-12.8 ~8285=37, ~8285=36...(13) H GLU 75 - HG LEU 87 far 0 27 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 10582 from cnoeabs.peaks (7.71, 1.70, 39.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: H GLN 62 + HB ILE 58 OK 78 78 100 100 5.0-5.4 ~8295=90, ~8322=89...(10) Violated in 0 structures by 0.00 A. Peak 10583 from cnoeabs.peaks (9.31, 0.58, 16.80 ppm; 5.58 A): 1 out of 1 assignment used, quality = 1.00: H ALA 60 + QG2 ILE 58 OK 100 100 100 100 3.8-4.5 3.6/8293=88, 2.8/8318=87...(6) Violated in 0 structures by 0.00 A. Peak 10584 from cnoeabs.peaks (6.88, 1.28, 26.45 ppm; 5.76 A): 2 out of 12 assignments used, quality = 0.75: HZ PHE 23 + HG12 ILE 58 OK 51 100 60 84 3.9-14.6 9813/2.1=75...(5) HZ PHE 23 + HG13 ILE 58 OK 49 99 60 83 3.4-15.6 9813/2.1=75...(5) HD2 HIS 14 - HG13 ILE 58 lone 1 89 35 2 2.0-14.1 HD2 HIS 14 - HG12 ILE 58 lone 1 92 35 2 3.3-13.3 HE21 GLN 25 - HG13 ILE 58 far 0 94 0 - 6.9-12.9 HE21 GLN 111 - HG12 ILE 58 far 0 100 0 - 7.1-11.0 HE21 GLN 25 - HG12 ILE 58 far 0 97 0 - 8.1-12.6 HE21 GLN 111 - HG13 ILE 58 far 0 99 0 - 8.2-11.8 HE21 GLN 62 - HG13 ILE 58 far 0 68 0 - 8.3-11.2 HE21 GLN 22 - HG13 ILE 58 far 0 84 0 - 9.3-17.4 HE21 GLN 22 - HG12 ILE 58 far 0 87 0 - 9.6-16.7 HE21 GLN 62 - HG12 ILE 58 far 0 71 0 - 9.7-11.4 Violated in 8 structures by 1.77 A. Peak 10585 from cnoeabs.peaks (7.15, 1.65, 31.87 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 3.7-5.6 9352/2.3=81, 9350/1.8=80...(10) QD PHE 106 - HB2 PRO 57 far 0 89 0 - 9.0-10.7 Violated in 3 structures by 0.04 A. Peak 10586 from cnoeabs.peaks (8.01, 2.18, 31.87 ppm; 5.10 A): 3 out of 3 assignments used, quality = 0.97: H ILE 58 + HB3 PRO 57 OK 81 81 100 100 3.3-4.5 3.9=100 H THR 51 + HB2 MET 46 OK 66 90 90 82 4.0-6.3 8217/1084=70...(3) H GLN 47 + HB2 MET 46 OK 62 62 100 100 2.7-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 10587 from cnoeabs.peaks (8.55, 2.18, 31.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.92: H MET 46 + HB2 MET 46 OK 83 83 100 100 2.4-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 51 83 100 61 4.9-7.6 ~3614=31, ~3614=26...(6) Violated in 0 structures by 0.00 A. Peak 10589 from cnoeabs.peaks (7.17, 2.18, 31.87 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.92: QE TYR 115 + HB3 PRO 57 OK 92 97 95 100 2.0-5.7 9350=67, 9352/2.3=65...(15) QD TYR 117 - HB2 MET 46 far 0 62 0 - 5.7-8.6 QE TYR 115 - HB2 MET 46 far 0 84 0 - 6.7-8.4 Violated in 5 structures by 0.13 A. Peak 10590 from cnoeabs.peaks (7.15, 1.78, 27.60 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HG2 PRO 57 OK 100 100 100 100 2.0-4.8 9352=97, 10421/2.3=76...(12) Violated in 0 structures by 0.00 A. Peak 10591 from cnoeabs.peaks (4.33, 1.52, 27.60 ppm; 5.91 A): 1 out of 4 assignments used, quality = 0.90: HA ILE 56 + HG3 PRO 57 OK 90 90 100 100 4.3-4.5 ~10621=81, ~11009=79...(18) HA3 GLY 77 - HD2 LYS 76 poor 19 42 60 76 6.4-7.7 ~6827=40, 3.0/6827=30...(5) HA ASP 65 - HG3 PRO 57 poor 13 63 40 51 5.7-9.3 8386/10628=39, ~8389=10 HA TYR 70 - HD2 LYS 76 far 0 79 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 10592 from cnoeabs.peaks (0.58, 1.78, 27.60 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 66 + HG2 PRO 57 OK 95 99 100 96 2.0-4.4 ~8402=40, 9903/9352=37...(11) QD1 ILE 56 + HG2 PRO 57 OK 47 95 50 99 3.6-6.9 3.1/10621=72...(22) QD1 ILE 58 - HG2 PRO 57 far 3 68 5 - 5.1-7.1 QG2 ILE 58 - HG2 PRO 57 far 0 99 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 10593 from cnoeabs.peaks (0.63, 1.67, 31.76 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.72: QD2 LEU 64 + HB2 PRO 57 OK 72 72 100 100 1.9-4.4 11012/2.3=73...(35) QD1 LEU 126 - HB VAL 71 far 0 99 0 - 8.3-9.4 QD2 LEU 64 - HB VAL 71 far 0 100 0 - 9.2-9.8 QD2 LEU 79 - HB2 PRO 57 far 0 64 0 - 9.6-12.4 Violated in 1 structures by 0.02 A. Peak 10594 from cnoeabs.peaks (0.56, 4.41, 62.67 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.96: QD1 ILE 58 + HA PRO 57 OK 93 100 100 93 3.7-5.4 1585/3.6=64...(7) QG2 ILE 58 + HA PRO 57 OK 44 81 100 54 5.3-5.6 2.1/1554=27, ~10419=22...(5) QD1 LEU 66 - HA PRO 57 poor 17 85 20 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 10595 from cnoeabs.peaks (1.08, 0.60, 11.24 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 26 + QD1 ILE 56 OK 99 100 100 100 2.0-3.7 10911=61, 2.1/10597=47...(41) QG2 VAL 53 - QD1 ILE 56 far 11 71 15 - 3.8-7.0 HG2 ARG 35 - QD1 ILE 56 far 0 98 0 - 7.3-10.9 HG3 LYS 114 - QD1 ILE 56 far 0 68 0 - 8.5-11.5 Violated in 4 structures by 0.04 A. Peak 10597 from cnoeabs.peaks (1.67, 0.60, 11.24 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.85: HG LEU 26 + QD1 ILE 56 OK 85 85 100 100 1.9-4.9 2.1/10595=88, 11464=68...(32) HB2 PRO 57 - QD1 ILE 56 far 0 83 0 - 5.1-7.5 HB2 LYS 114 - QD1 ILE 56 far 0 85 0 - 7.3-10.6 HG LEU 97 - QD1 ILE 56 far 0 93 0 - 8.7-14.3 HB2 LEU 95 - QD1 ILE 56 far 0 100 0 - 9.2-13.0 Violated in 2 structures by 0.05 A. Peak 10598 from cnoeabs.peaks (6.72, 1.69, 26.81 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.98: HZ PHE 43 + HG LEU 26 OK 98 98 100 100 3.9-5.9 10883/2.1=99, ~10881=80...(10) QE TYR 70 - HG LEU 26 far 0 87 0 - 7.1-13.9 Violated in 1 structures by 0.01 A. Peak 10600 from cnoeabs.peaks (0.30, 6.28, 131.30 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 42 + QE PHE 38 OK 97 97 100 100 2.2-3.8 4741/2.2=87...(19) QD1 ILE 91 - QE PHE 38 far 0 78 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 10601 from cnoeabs.peaks (1.05, 6.71, 128.07 ppm; 5.84 A): 2 out of 5 assignments used, quality = 0.98: QG2 VAL 53 + HZ PHE 43 OK 94 99 95 100 4.4-7.0 9809/2.2=100...(13) QD2 LEU 26 + HZ PHE 43 OK 72 72 100 100 2.2-5.0 2.1/10598=78...(11) HG2 ARG 35 - HZ PHE 43 far 0 84 0 - 7.2-11.9 HB2 LEU 116 - HZ PHE 43 far 0 91 0 - 8.1-10.1 HG3 LYS 114 - HZ PHE 43 far 0 100 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 10602 from cnoeabs.peaks (0.66, 6.71, 128.07 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + HZ PHE 43 OK 99 99 100 100 2.1-4.0 8130=83, 8121/10962=81...(14) QD2 LEU 66 + HZ PHE 43 OK 99 99 100 100 1.8-3.8 8394/2.2=99, ~9904=84...(19) HB3 LEU 116 - HZ PHE 43 far 0 91 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 10603 from cnoeabs.peaks (7.82, 0.60, 11.24 ppm; 5.34 A): 3 out of 5 assignments used, quality = 1.00: H LEU 26 + QD1 ILE 56 OK 99 99 100 100 2.6-5.1 10868=81, 6083/11464=72...(13) H TYR 27 + QD1 ILE 56 OK 52 100 55 94 4.5-7.0 3.9/10868=53...(10) H ARG 55 + QD1 ILE 56 OK 46 85 80 68 4.2-6.9 4.5/1478=61...(3) H SER 44 - QD1 ILE 56 far 0 100 0 - 8.3-9.9 H TRP 17 - QD1 ILE 56 far 0 89 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 10604 from cnoeabs.peaks (8.00, 0.86, 17.79 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.48: H ALA 104 + QG2 ILE 101 OK 48 48 100 100 1.9-3.9 2.9/9195=46, ~9199=45...(33) H ARG 145 - QG2 ILE 101 far 0 47 0 - 7.5-19.5 H GLN 47 - QG2 ILE 56 far 0 97 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 10605 from cnoeabs.peaks (6.94, 0.86, 17.79 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.89: * QD PHE 23 + QG2 ILE 56 OK 89 100 95 94 2.1-7.2 3.8/11200=49...(9) H LEU 29 - QG2 ILE 56 far 0 65 0 - 7.8-9.9 QD TYR 112 - QG2 ILE 56 far 0 99 0 - 8.0-10.1 QD PHE 38 - QG2 ILE 56 far 0 68 0 - 8.6-11.2 QD TYR 112 - QG2 ILE 101 far 0 46 0 - 9.9-11.2 Violated in 5 structures by 0.21 A. Peak 10606 from cnoeabs.peaks (6.71, 0.86, 17.79 ppm; 6.48 A): 1 out of 3 assignments used, quality = 0.98: HZ PHE 43 + QG2 ILE 56 OK 98 99 100 99 3.2-6.4 8260/1481=94...(8) QE TYR 27 - QG2 ILE 56 far 0 93 0 - 8.2-11.7 QE TYR 70 - QG2 ILE 56 far 0 100 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 10607 from cnoeabs.peaks (6.59, 0.86, 17.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 23 + QG2 ILE 56 OK 74 78 95 100 2.4-8.9 2.2/10430=100...(9) Violated in 2 structures by 0.14 A. Peak 10608 from cnoeabs.peaks (4.03, 0.86, 17.79 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.98: HA VAL 63 + QG2 ILE 56 OK 97 99 100 98 2.6-3.7 8284/10135=58...(18) HB THR 107 + QG2 ILE 101 OK 35 39 100 90 2.7-4.5 2.1/9245=37...(13) HB2 SER 103 - QG2 ILE 101 poor 19 33 85 67 3.8-5.7 4.6/10604=40...(10) HB3 SER 100 - QG2 ILE 101 far 0 33 0 - 6.1-7.1 HA GLN 25 - QG2 ILE 56 far 0 97 0 - 6.5-8.2 HA LYS 24 - QG2 ILE 56 far 0 65 0 - 7.2-9.8 HA VAL 63 - QG2 ILE 101 far 0 47 0 - 7.9-11.0 HB THR 107 - QG2 ILE 56 far 0 90 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 10609 from cnoeabs.peaks (7.84, 1.54, 26.43 ppm; 4.44 A): 3 out of 8 assignments used, quality = 1.00: H ARG 55 + HG2 ARG 55 OK 97 100 100 97 2.3-4.9 5.1=66, 4.0/1416=36...(13) * H ARG 55 + HG3 ARG 55 OK 97 100 100 97 2.5-4.9 5.1=66, 4.0/1423=36...(13) H THR 110 + HG2 ARG 109 OK 36 36 100 99 3.8-5.1 7308/2.8=63, 7307/2.8=60...(12) H TRP 17 - HG2 ARG 55 far 0 100 0 - 6.7-18.0 H TRP 17 - HG3 ARG 55 far 0 100 0 - 7.2-17.6 H ALA 135 - HG2 ARG 109 far 0 41 0 - 7.4-9.5 H LEU 26 - HG3 ARG 55 far 0 95 0 - 9.1-15.1 H LEU 26 - HG2 ARG 55 far 0 94 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 10610 from cnoeabs.peaks (8.66, 1.54, 26.43 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.91: H ILE 56 + HG2 ARG 55 OK 78 100 95 83 2.3-5.3 1414/3.0=66...(6) H ILE 56 + HG3 ARG 55 OK 58 100 70 83 2.5-5.4 1414/3.0=66...(6) H VAL 53 - HG3 ARG 55 far 0 65 0 - 7.1-10.6 H VAL 53 - HG2 ARG 55 far 0 65 0 - 7.1-10.8 H THR 92 - HG2 ARG 109 far 0 39 0 - 9.0-12.4 Violated in 4 structures by 0.01 A. Peak 10611 from cnoeabs.peaks (8.89, 1.54, 26.43 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.25: H MET 113 + HG2 ARG 109 OK 25 33 85 89 4.1-6.8 7373/3.9=43, ~10738=36...(11) H ASN 84 - HG2 ARG 109 far 0 46 0 - 6.6-8.3 Violated in 12 structures by 0.39 A. Peak 10622 from cnoeabs.peaks (4.82, 2.75, 39.70 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 54 - HB3 ASP 40 far 0 90 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 10623 from cnoeabs.peaks (4.82, 2.83, 39.70 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 54 + HB3 ASN 54 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 54 - HB2 ASP 40 far 0 90 0 - 8.3-15.5 Violated in 0 structures by 0.00 A. Peak 10624 from cnoeabs.peaks (7.55, 2.75, 39.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 10625 from cnoeabs.peaks (7.55, 2.83, 39.70 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HB3 ASN 54 OK 100 100 100 100 2.1-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 10626 from cnoeabs.peaks (8.00, 4.08, 62.40 ppm; 6.80 A): 4 out of 4 assignments used, quality = 0.99: H GLN 47 + HA VAL 53 OK 93 99 100 93 6.9-7.6 8184/3.2=83...(6) H THR 51 + HA VAL 53 OK 63 89 90 78 7.2-7.9 8217/10485=55...(6) H GLN 47 + HA PRO 52 OK 51 51 100 100 2.9-4.0 2.9/9810=99...(16) H THR 51 + HA PRO 52 OK 41 41 100 100 4.1-4.6 8218/2.3=83, 8205/3.6=82...(9) Violated in 0 structures by 0.00 A. Peak 10627 from cnoeabs.peaks (7.33, 2.10, 30.41 ppm; 5.29 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 43 + HB VAL 53 OK 90 90 100 100 2.0-4.0 10631/2.1=97, ~10632=77...(16) QD TYR 115 + HB VAL 53 OK 63 63 100 100 3.2-5.3 ~8237=81, ~9835=79...(21) H GLU 81 - HB2 GLU 131 far 0 67 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 10628 from cnoeabs.peaks (6.98, 2.10, 30.41 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 43 + HB VAL 53 OK 95 95 100 100 2.5-5.5 10632/2.1=78...(13) HD22 ASN 128 + HB2 GLU 131 OK 54 54 100 100 4.1-5.3 9512=79, 9511/2.9=63...(29) HD22 ASN 130 - HB2 GLU 131 far 0 54 0 - 9.2-9.5 QD PHE 38 - HB VAL 53 far 0 83 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 10629 from cnoeabs.peaks (7.36, 4.08, 62.40 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.96: QD PHE 43 + HA VAL 53 OK 95 95 100 100 4.8-6.2 10633/3.2=98, ~10632=89...(19) QD PHE 43 + HA PRO 52 OK 26 46 100 56 5.1-6.4 2.7/10928=33...(3) H ARG 49 - HA PRO 52 poor 11 33 100 34 5.5-6.6 7392/9810=25...(3) H LYS 114 - HA VAL 53 far 0 81 0 - 8.0-10.8 H ARG 49 - HA VAL 53 far 0 76 0 - 9.7-10.4 H LYS 114 - HA PRO 52 far 0 36 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 10630 from cnoeabs.peaks (6.99, 4.08, 62.40 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 43 + HA VAL 53 OK 100 100 100 100 5.0-7.4 10632/3.2=99...(13) QE PHE 43 - HA PRO 52 poor 16 52 30 - 6.9-8.5 Violated in 9 structures by 0.13 A. Peak 10631 from cnoeabs.peaks (7.34, 0.91, 22.18 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: * QD PHE 43 + QG1 VAL 53 OK 97 97 100 99 2.8-4.3 2.2/10632=72...(20) QD PHE 43 - QG1 VAL 63 far 0 60 0 - 8.5-10.6 Violated in 7 structures by 0.08 A. Peak 10632 from cnoeabs.peaks (7.00, 0.91, 22.18 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: * QE PHE 43 + QG1 VAL 53 OK 99 100 100 99 2.1-4.2 2.2/10631=61...(16) HD2 HIS 10 - QG1 VAL 63 far 0 45 0 - 4.8-20.0 QE PHE 43 - QG1 VAL 63 far 0 65 0 - 6.9-9.2 HH2 TRP 17 - QG1 VAL 63 far 0 65 0 - 8.0-17.2 Violated in 13 structures by 0.18 A. Peak 10633 from cnoeabs.peaks (7.36, 1.05, 21.00 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 43 + QG2 VAL 53 OK 98 99 100 99 1.9-4.1 2.2/9809=66...(20) H LYS 114 - QG2 VAL 53 far 0 63 0 - 5.9-7.4 H ASP 41 - QG2 VAL 53 far 0 78 0 - 8.4-10.3 Violated in 1 structures by 0.02 A. Peak 10634 from cnoeabs.peaks (6.72, 0.91, 22.18 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.50: HZ PHE 43 + QG1 VAL 53 OK 50 100 50 99 3.7-5.7 2.2/10632=83...(14) HZ PHE 43 - QG1 VAL 63 far 0 64 0 - 6.7-9.3 QE TYR 27 - QG1 VAL 53 far 0 71 0 - 7.2-14.4 QE TYR 27 - QG1 VAL 63 far 0 39 0 - 8.2-10.9 QE TYR 70 - QG1 VAL 53 far 0 95 0 - 8.4-12.1 Violated in 18 structures by 0.85 A. Peak 10635 from cnoeabs.peaks (6.62, 0.91, 22.18 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.38: QE PHE 23 + QG1 VAL 63 OK 38 63 75 81 2.3-9.6 2.2/8238=62, ~9835=26...(6) QE PHE 23 - QG1 VAL 53 far 10 99 10 - 2.0-9.4 Violated in 5 structures by 0.84 A. Peak 10636 from cnoeabs.peaks (6.67, 1.05, 21.00 ppm; 5.12 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 111 - QG2 VAL 53 far 0 81 0 - 7.2-10.1 QE TYR 70 - QG2 VAL 53 far 0 60 0 - 7.3-11.2 QE TYR 27 - QG2 VAL 53 far 0 89 0 - 9.3-14.7 Violated in 20 structures by 2.39 A. Peak 10637 from cnoeabs.peaks (6.60, 1.05, 21.00 ppm; 5.07 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 23 - QG2 VAL 53 far 5 98 5 - 2.7-11.6 Violated in 19 structures by 3.36 A. Peak 10638 from cnoeabs.peaks (1.49, 1.03, 21.21 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.99: HD3 LYS 114 + QG2 THR 110 OK 99 100 100 99 2.2-3.8 1.8/9290=78, 3803=46...(18) HG3 PRO 57 - QG2 THR 110 far 0 68 0 - 6.1-9.5 Violated in 0 structures by 0.00 A. Peak 10640 from cnoeabs.peaks (2.41, 3.26, 50.40 ppm; 6.12 A): 4 out of 4 assignments used, quality = 1.00: QE MET 46 + HD2 PRO 52 OK 97 97 100 100 5.2-5.8 10700/8232=86...(9) HG2 GLN 47 + HD2 PRO 52 OK 56 87 65 100 4.1-8.3 3.6/10673=84, ~10678=57...(11) HG2 MET 46 + HD2 PRO 52 OK 51 85 65 92 5.7-9.0 10715/3.0=69...(7) HG3 GLN 47 + HD2 PRO 52 OK 30 87 35 100 5.5-8.0 3.6/10673=84, ~10678=57...(13) Violated in 0 structures by 0.00 A. Peak 10641 from cnoeabs.peaks (2.40, 4.10, 62.73 ppm; 6.59 A): 6 out of 14 assignments used, quality = 1.00: HG2 MET 46 + HA PRO 52 OK 94 95 100 99 2.7-6.1 10715/2.3=90...(12) QE MET 46 + HA PRO 52 OK 90 90 100 99 3.1-4.5 10687/3.6=76, ~10715=70...(11) HG2 GLN 47 + HA PRO 52 OK 73 73 100 100 4.1-5.2 3.6/8174=97, ~10678=72...(15) HG3 GLN 47 + HA PRO 52 OK 73 73 100 100 4.5-5.6 3.6/8174=97, ~10678=72...(15) QE MET 46 + HA VAL 53 OK 43 43 100 100 2.9-4.9 10492/3.2=85...(22) HG2 MET 46 + HA VAL 53 OK 41 46 90 100 5.2-8.1 10707/3.2=89...(38) HG2 MET 59 - HA THR 99 poor 18 80 45 50 6.0-13.1 9024/10120=20...(6) HG3 MET 59 - HA THR 99 poor 15 86 40 42 6.8-11.6 9181/9148=18...(5) HB ILE 91 - HA THR 99 far 13 86 15 - 7.2-12.4 HG3 MET 11 - HA PRO 52 far 3 68 5 - 5.0-33.4 HG3 MET 11 - HA VAL 53 far 1 29 5 - 7.3-29.4 HG2 GLN 47 - HA VAL 53 far 0 32 0 - 7.9-9.4 HG3 GLN 47 - HA VAL 53 far 0 32 0 - 8.4-9.9 HB3 PRO 118 - HA PRO 52 far 0 89 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10642 from cnoeabs.peaks (3.81, 2.05, 32.05 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.91: HA GLN 47 + HB2 PRO 52 OK 87 87 100 100 2.0-3.2 10674=80, 10457/2.3=76...(17) HA3 GLY 50 + HB2 PRO 52 OK 35 99 35 100 5.3-7.4 3.6/8218=60, ~9831=47...(12) HA TYR 27 - HB2 PRO 33 far 0 45 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 10643 from cnoeabs.peaks (3.81, 3.54, 50.40 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 50 + HD3 PRO 52 OK 98 98 100 100 2.8-4.6 1.8/9831=67, 3.6/8205=65...(13) HA GLN 47 + HD3 PRO 52 OK 92 92 100 100 2.6-4.2 10674/3.0=65...(15) HD2 PRO 118 - HD3 PRO 52 far 0 89 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 10644 from cnoeabs.peaks (7.66, 3.26, 50.40 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: H GLY 50 + HD2 PRO 52 OK 100 100 100 100 3.7-5.4 6484/8206=100, 8189=100...(16) Violated in 0 structures by 0.00 A. Peak 10645 from cnoeabs.peaks (7.66, 0.96, 19.03 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H GLY 50 + QG2 THR 51 OK 100 100 100 100 3.6-4.1 8192=97, 6484/6489=91...(14) H GLU 122 - QG2 THR 51 far 0 85 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 10646 from cnoeabs.peaks (7.49, 0.96, 19.03 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.93: HE ARG 49 + QG2 THR 51 OK 93 98 95 100 2.1-6.7 2.9/8216=87, 3.9/8226=78...(10) HE21 GLN 47 - QG2 THR 51 far 0 100 0 - 6.6-8.3 Violated in 5 structures by 0.12 A. Peak 10647 from cnoeabs.peaks (7.39, 0.96, 19.03 ppm; 6.27 A): 1 out of 2 assignments used, quality = 1.00: H ARG 49 + QG2 THR 51 OK 100 100 100 100 3.4-4.1 8208/6489=98...(15) H LYS 114 - QG2 THR 51 lone 2 100 35 6 5.7-8.0 8197/10462=4 Violated in 0 structures by 0.00 A. Peak 10648 from cnoeabs.peaks (7.12, 0.96, 19.03 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.75: QE PHE 45 + QG2 THR 51 OK 66 100 70 94 4.6-6.5 2.2/10649=66...(8) QD TYR 117 + QG2 THR 51 OK 28 73 85 45 3.9-6.0 4.6/8213=22...(7) Violated in 5 structures by 0.06 A. Peak 10649 from cnoeabs.peaks (7.02, 0.96, 19.03 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.36: HZ PHE 45 + QG2 THR 51 OK 36 97 50 73 5.7-7.4 2.2/10648=60...(3) QE PHE 43 - QG2 THR 51 far 0 78 0 - 7.0-8.5 Violated in 20 structures by 1.05 A. Peak 10650 from cnoeabs.peaks (6.64, 0.96, 19.03 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QG2 THR 51 far 0 98 0 - 8.7-12.9 Violated in 20 structures by 6.81 A. Peak 10651 from cnoeabs.peaks (4.26, 0.96, 19.03 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: HA2 GLY 50 + QG2 THR 51 OK 99 100 100 99 4.2-4.8 10652/2.1=64...(10) HA ARG 49 + QG2 THR 51 OK 58 97 60 99 4.4-5.1 3.6/8192=47...(11) HA PRO 118 - QG2 THR 51 far 0 87 0 - 6.0-7.8 Violated in 20 structures by 0.15 A. Peak 10652 from cnoeabs.peaks (4.26, 4.36, 69.71 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.97: HA2 GLY 50 + HB THR 51 OK 97 100 100 97 4.5-5.1 10463/2.1=51, ~8192=38...(8) HA ARG 49 - HB THR 51 far 0 97 0 - 6.0-7.1 HA PRO 118 - HB THR 51 far 0 87 0 - 8.8-10.9 Violated in 20 structures by 0.51 A. Peak 10654 from cnoeabs.peaks (5.41, 4.26, 44.44 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 10655 from cnoeabs.peaks (3.54, 3.82, 44.44 ppm; 6.45 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 52 + HA3 GLY 50 OK 100 100 100 100 2.8-4.6 9831/1.8=99, 8205/3.6=97...(13) Violated in 0 structures by 0.00 A. Peak 10656 from cnoeabs.peaks (0.96, 3.82, 44.44 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HA3 GLY 50 OK 100 100 100 100 4.4-5.0 6489/3.6=97, 8192/2.9=90...(8) Violated in 0 structures by 0.00 A. Peak 10657 from cnoeabs.peaks (0.97, 4.26, 44.44 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 51 + HA2 GLY 50 OK 99 99 100 100 4.2-4.8 2.1/10652=98...(11) Violated in 0 structures by 0.00 A. Peak 10658 from cnoeabs.peaks (0.97, 4.27, 55.41 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + HA ARG 49 OK 98 98 100 100 4.4-5.1 10670/2.9=89...(11) Violated in 0 structures by 0.00 A. Peak 10659 from cnoeabs.peaks (0.95, 1.74, 30.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 51 + HB2 ARG 49 OK 100 100 100 100 1.9-3.8 8226/3.0=99...(13) HB2 LEU 108 - HB3 ARG 109 poor 17 20 100 84 4.3-6.7 4.4/7293=76, ~8814=19...(6) Violated in 0 structures by 0.00 A. Peak 10660 from cnoeabs.peaks (0.97, 1.34, 30.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + HB3 ARG 49 OK 98 98 100 100 2.4-4.5 8227/1.8=97...(12) Violated in 0 structures by 0.00 A. Peak 10661 from cnoeabs.peaks (0.97, 3.08, 44.17 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.88: QG2 THR 51 + HD3 ARG 49 OK 88 98 90 100 2.7-5.6 8216=97, 8226/3.0=68...(16) QD1 LEU 116 - HD3 ARG 49 far 0 81 0 - 9.9-12.0 Violated in 8 structures by 0.19 A. Peak 10662 from cnoeabs.peaks (8.52, 1.74, 30.11 ppm; 5.97 A): 4 out of 5 assignments used, quality = 1.00: H LYS 48 + HB2 ARG 49 OK 93 93 100 100 4.1-6.3 6453/6464=93...(9) H MET 46 + HB2 ARG 49 OK 86 90 95 100 4.4-7.0 2.9/9824=87, ~8196=65...(16) H GLN 111 + HB3 ARG 109 OK 37 37 100 100 4.7-6.3 3.4/7308=74, ~7307=73...(9) H LEU 108 + HB3 ARG 109 OK 32 35 100 90 4.7-5.9 7277/4.0=79, 7303/4.6=39...(5) H CYS 121 - HB2 ARG 49 far 0 81 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 10663 from cnoeabs.peaks (8.53, 1.34, 30.11 ppm; 6.42 A): 2 out of 2 assignments used, quality = 0.97: H LYS 48 + HB3 ARG 49 OK 89 89 100 100 4.5-6.3 4.6/6465=93...(9) H MET 46 + HB3 ARG 49 OK 76 95 80 100 4.9-7.4 2.9/8196=90, ~9824=76...(15) Violated in 0 structures by 0.00 A. Peak 10664 from cnoeabs.peaks (7.39, 2.07, 44.17 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: H ARG 49 + HD2 ARG 49 OK 100 100 100 100 4.2-5.2 6468=100, 1274/3.0=83...(18) H LYS 114 - HD2 ARG 49 far 0 100 0 - 9.3-14.3 Violated in 5 structures by 0.02 A. Peak 10665 from cnoeabs.peaks (7.00, 2.07, 44.17 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.98: HZ PHE 45 + HD2 ARG 49 OK 98 99 100 100 2.5-4.9 2.2/9804=81, ~9828=65...(11) QE PHE 43 - HD2 ARG 49 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 10666 from cnoeabs.peaks (7.10, 3.08, 44.17 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 45 + HD3 ARG 49 OK 89 89 100 100 2.5-3.7 9804/1.8=78...(16) QD TYR 70 - HD3 ARG 49 far 0 76 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 10667 from cnoeabs.peaks (7.20, 3.08, 44.17 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.85: QD PHE 45 + HD3 ARG 49 OK 85 85 100 100 3.6-4.8 2.2/9828=93, ~9804=69...(13) Violated in 0 structures by 0.00 A. Peak 10668 from cnoeabs.peaks (7.37, 3.08, 44.17 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.93: H ARG 49 + HD3 ARG 49 OK 93 93 100 100 3.9-4.9 6469=81, 6468/1.8=81...(19) QD PHE 43 - HD3 ARG 49 far 0 78 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 10669 from cnoeabs.peaks (7.49, 3.08, 44.17 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 47 - HD3 ARG 49 far 0 99 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 10671 from cnoeabs.peaks (4.21, 1.60, 25.35 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 45 + HG3 LYS 48 OK 100 100 100 100 2.3-5.2 1020/2.9=90...(15) HA PHE 43 - HG3 LYS 48 far 0 90 0 - 7.6-9.6 HA PHE 67 - HG3 LYS 36 far 0 75 0 - 9.9-11.1 Violated in 2 structures by 0.01 A. Peak 10672 from cnoeabs.peaks (3.54, 3.80, 59.57 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 52 + HA GLN 47 OK 99 99 100 100 2.6-4.2 3.0/10674=92...(16) HB2 PHE 45 - HA GLN 47 far 0 65 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10673 from cnoeabs.peaks (3.25, 3.80, 59.57 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + HA GLN 47 OK 100 100 100 100 2.9-4.4 3.0/10674=83...(16) Violated in 0 structures by 0.00 A. Peak 10674 from cnoeabs.peaks (2.05, 3.80, 59.57 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 52 + HA GLN 47 OK 99 100 100 99 2.0-3.2 2.3/8174=61, 10458=59...(16) HD2 ARG 49 - HA GLN 47 far 0 87 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 10675 from cnoeabs.peaks (1.90, 3.80, 59.57 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: HB3 LYS 48 - HA GLN 47 far 0 60 0 - 5.5-5.7 HB2 PRO 118 - HA GLN 47 far 0 89 0 - 9.2-10.8 Violated in 20 structures by 1.74 A. Peak 10678 from cnoeabs.peaks (2.04, 2.36, 28.08 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.87: HB2 PRO 52 + HB2 GLN 47 OK 87 87 100 100 1.9-3.0 10674/2.9=70, ~8174=53...(30) Violated in 0 structures by 0.00 A. Peak 10680 from cnoeabs.peaks (4.09, 2.42, 33.10 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 52 + HG2 GLN 47 OK 97 100 100 97 4.1-5.2 8174/3.6=58...(15) HA PRO 52 + HG3 GLN 47 OK 87 100 90 96 4.5-5.6 8174/3.6=58...(15) HA LEU 132 - HG3 GLN 133 far 0 85 0 - 7.0-7.3 HA LEU 132 - HG2 GLN 133 far 0 86 0 - 7.7-7.9 HA VAL 53 - HG2 GLN 47 far 0 93 0 - 7.9-9.4 HA VAL 53 - HG3 GLN 47 far 0 93 0 - 8.4-9.9 Violated in 8 structures by 0.04 A. Peak 10681 from cnoeabs.peaks (7.38, 3.90, 57.09 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: H ARG 49 + HA MET 46 OK 100 100 100 100 3.0-3.4 1265/11506=64...(15) H LYS 114 - HA MET 46 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 10682 from cnoeabs.peaks (7.20, 3.90, 57.09 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 45 + HA MET 46 OK 87 89 100 98 3.1-4.1 6382/2.9=61, 8172/4.1=60...(13) Violated in 0 structures by 0.00 A. Peak 10683 from cnoeabs.peaks (6.99, 2.42, 18.74 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 43 + QE MET 46 OK 98 99 100 99 4.3-5.7 9809/10699=81...(8) HZ PHE 45 - QE MET 46 far 0 85 0 - 6.5-8.6 QD PHE 38 - QE MET 46 far 0 68 0 - 8.1-9.5 Violated in 14 structures by 0.22 A. Peak 10684 from cnoeabs.peaks (8.01, 2.42, 18.74 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: H THR 51 + QE MET 46 OK 99 99 100 100 4.4-4.9 8217=98, 4.0/10695=66...(12) H GLN 47 + QE MET 46 OK 90 90 100 100 3.9-5.0 3.0/1082=69, 3.6/1083=61...(21) Violated in 0 structures by 0.00 A. Peak 10685 from cnoeabs.peaks (8.13, 2.42, 18.74 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.99: H TYR 115 + QE MET 46 OK 99 99 100 100 3.4-4.3 3.0/10696=90...(13) Violated in 0 structures by 0.00 A. Peak 10686 from cnoeabs.peaks (8.39, 2.42, 18.74 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.97: H LEU 116 + QE MET 46 OK 93 93 100 100 3.1-4.9 3.6/10696=89...(11) H TYR 117 + QE MET 46 OK 63 99 70 91 2.9-6.6 9390/10696=59...(8) Violated in 0 structures by 0.00 A. Peak 10687 from cnoeabs.peaks (8.69, 2.42, 18.74 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: H VAL 53 + QE MET 46 OK 100 100 100 100 2.8-4.7 1396/10699=91...(10) H ILE 56 - QE MET 46 far 0 68 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 10688 from cnoeabs.peaks (2.70, 3.22, 34.70 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 115 + HG3 MET 46 OK 99 99 100 100 4.6-7.4 ~10482=86, ~8170=85...(20) HB2 PHE 43 + HG3 MET 46 OK 95 96 100 100 4.6-5.7 ~971=69, ~10486=67...(17) HB3 MET 46 + HG3 MET 46 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10689 from cnoeabs.peaks (2.12, 2.42, 18.74 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.88: HB VAL 53 + QE MET 46 OK 82 83 100 99 3.4-4.2 2.1/10699=81...(18) HG3 PRO 118 + QE MET 46 OK 30 85 55 64 3.9-6.4 10983/10693=19...(12) HG2 GLN 111 - QE MET 46 far 0 97 0 - 7.4-10.1 Violated in 10 structures by 0.13 A. Peak 10691 from cnoeabs.peaks (2.94, 2.42, 18.74 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 115 + QE MET 46 OK 97 97 100 100 1.9-4.2 2.9/10696=88...(15) HE2 LYS 48 - QE MET 46 far 0 97 0 - 7.8-11.4 HE3 LYS 48 - QE MET 46 far 0 99 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 10693 from cnoeabs.peaks (3.09, 2.42, 18.74 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.44: HD3 ARG 49 + QE MET 46 OK 44 99 45 99 4.2-7.8 3.0/10491=83...(9) HA TYR 119 - QE MET 46 far 0 100 0 - 6.9-9.5 Violated in 16 structures by 0.96 A. Peak 10694 from cnoeabs.peaks (4.08, 2.42, 18.74 ppm; 4.09 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 53 + QE MET 46 OK 100 100 100 100 2.9-4.9 3.2/10699=77...(25) HA PRO 52 + QE MET 46 OK 81 90 100 89 3.1-4.5 3.6/10687=40, 10456=30...(12) HD3 PRO 118 + QE MET 46 OK 37 89 55 75 3.6-6.0 4.8/10478=31...(13) HB THR 110 - QE MET 46 far 0 71 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 10695 from cnoeabs.peaks (4.38, 2.42, 18.74 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.57: HB THR 51 + QE MET 46 OK 57 81 80 88 3.6-4.8 2.1/10700=59, 8223=32...(9) HA PRO 57 - QE MET 46 far 0 71 0 - 8.6-11.1 Violated in 20 structures by 0.67 A. Peak 10696 from cnoeabs.peaks (4.53, 2.42, 18.74 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.82: HA TYR 115 + QE MET 46 OK 82 87 100 94 1.7-1.9 10277=53, 3.7/8170=32...(13) Violated in 0 structures by 0.00 A. Peak 10697 from cnoeabs.peaks (2.80, 2.42, 18.74 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.23: HE3 LYS 114 + QE MET 46 OK 23 87 30 87 3.2-7.1 8139/8171=47...(4) HB3 TYR 119 - QE MET 46 far 8 83 10 - 5.0-9.1 HB3 ASN 54 - QE MET 46 far 0 60 0 - 6.5-9.6 HG3 GLN 111 - QE MET 46 far 0 78 0 - 7.5-10.6 HB3 ASP 41 - QE MET 46 far 0 100 0 - 9.0-10.1 HB2 ASP 41 - QE MET 46 far 0 57 0 - 9.5-10.7 Violated in 19 structures by 1.17 A. Peak 10698 from cnoeabs.peaks (1.41, 2.42, 18.74 ppm; 5.07 A): 3 out of 5 assignments used, quality = 0.96: HG LEU 116 + QE MET 46 OK 77 98 80 98 4.5-6.3 11029/10701=64...(11) HB3 LYS 114 + QE MET 46 OK 62 63 100 100 3.0-5.2 1.8/10490=89...(9) HG2 ARG 49 + QE MET 46 OK 59 71 95 87 4.2-6.7 3.0/10693=65...(7) HD2 LYS 114 - QE MET 46 poor 20 100 20 - 4.8-7.1 HB2 LEU 69 - QE MET 46 far 0 63 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 10699 from cnoeabs.peaks (1.06, 2.42, 18.74 ppm; 2.90 A): 1 out of 5 assignments used, quality = 0.98: QG2 VAL 53 + QE MET 46 OK 98 100 100 98 1.8-2.2 2.1/10493=38...(21) HG3 LYS 114 - QE MET 46 far 10 100 10 - 3.3-6.8 HB2 LEU 116 - QE MET 46 far 0 85 0 - 5.4-7.5 QG2 THR 110 - QE MET 46 far 0 73 0 - 6.9-8.0 QD2 LEU 26 - QE MET 46 far 0 83 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 10700 from cnoeabs.peaks (0.94, 2.42, 18.74 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.81: QG2 THR 51 + QE MET 46 OK 81 85 100 96 1.8-2.7 2.1/10695=72...(16) QG2 VAL 63 - QE MET 46 far 0 93 0 - 8.5-10.7 QD1 LEU 29 - QE MET 46 far 0 81 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 10701 from cnoeabs.peaks (0.51, 2.42, 18.74 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 42 + QE MET 46 OK 98 99 100 99 2.9-4.2 10279/10488=49...(17) Violated in 5 structures by 0.05 A. Peak 10702 from cnoeabs.peaks (0.32, 2.42, 18.74 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 42 + QE MET 46 OK 97 97 100 100 3.9-5.1 2.1/10701=98, ~8151=52...(15) HG2 LYS 123 - QE MET 46 far 0 78 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 10704 from cnoeabs.peaks (7.30, 2.19, 31.86 ppm; 5.42 A): 2 out of 4 assignments used, quality = 0.87: QD TYR 115 + HB2 MET 46 OK 72 97 75 99 5.1-6.6 8170/1084=91...(10) QD TYR 115 + HB3 PRO 57 OK 55 84 65 100 3.7-6.6 2.2/9350=82, ~10421=64...(22) QE PHE 106 - HB3 PRO 57 far 0 79 0 - 9.2-11.9 H PHE 67 - HB3 PRO 57 far 0 88 0 - 9.5-12.5 Violated in 4 structures by 0.05 A. Peak 10705 from cnoeabs.peaks (8.54, 2.19, 31.86 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H MET 46 + HB2 MET 46 OK 100 100 100 100 2.4-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 50 79 100 63 4.9-7.6 ~3614=31, ~3614=26...(6) Violated in 0 structures by 0.00 A. Peak 10707 from cnoeabs.peaks (1.05, 2.39, 34.70 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 3.1-4.8 10699/3.3=86...(29) HG3 LYS 114 - HG2 MET 46 far 0 100 0 - 6.9-11.5 HB2 LEU 116 - HG2 MET 46 far 0 90 0 - 7.1-11.2 QD2 LEU 26 - HG2 MET 46 far 0 76 0 - 9.2-11.9 Violated in 1 structures by 0.01 A. Peak 10708 from cnoeabs.peaks (0.52, 2.39, 34.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HG2 MET 46 OK 100 100 100 100 2.1-4.9 8151/1.8=97...(17) Violated in 0 structures by 0.00 A. Peak 10709 from cnoeabs.peaks (0.92, 2.39, 34.70 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 53 + HG2 MET 46 OK 85 95 90 100 5.3-6.8 2.1/10707=93, ~10699=71...(33) Violated in 18 structures by 0.40 A. Peak 10710 from cnoeabs.peaks (0.88, 2.19, 31.86 ppm; 6.80 A): 5 out of 10 assignments used, quality = 0.99: QG1 VAL 53 + HB2 MET 46 OK 76 76 100 100 5.5-7.4 10493/1084=99, ~10707=83...(20) QG2 ILE 56 + HB3 PRO 57 OK 74 74 100 100 4.1-4.8 10621/2.3=88...(27) QD1 LEU 64 + HB3 PRO 57 OK 59 62 95 100 4.4-7.7 ~10424=98, ~10593=98...(36) QG1 VAL 53 + HB3 PRO 57 OK 55 62 100 89 5.2-7.5 8237/9350=60...(6) HB3 LEU 42 + HB2 MET 46 OK 42 93 45 100 5.6-8.2 ~8151=72, ~10620=66...(12) QG2 ILE 101 - HB3 PRO 57 far 9 90 10 - 7.0-10.8 QD1 ILE 101 - HB3 PRO 57 far 9 89 10 - 6.9-12.1 QG1 VAL 63 - HB3 PRO 57 far 6 60 10 - 6.8-8.6 QD1 LEU 97 - HB3 PRO 57 lone 5 89 55 11 5.7-11.6 1842/10500=9 QG2 ILE 56 - HB2 MET 46 far 0 89 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (0.61, 2.19, 31.86 ppm; 5.33 A): 2 out of 5 assignments used, quality = 0.85: QD2 LEU 64 + HB3 PRO 57 OK 78 78 100 100 2.0-5.3 11012/2.3=86...(35) QD1 ILE 56 + HB3 PRO 57 OK 35 70 50 100 5.1-7.5 ~10621=63, ~11009=61...(28) QD1 ILE 56 - HB2 MET 46 far 0 85 0 - 8.9-11.4 QD2 LEU 79 - HB2 MET 46 far 0 100 0 - 9.1-11.3 QD2 LEU 64 - HB2 MET 46 far 0 92 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 10712 from cnoeabs.peaks (1.04, 2.19, 31.86 ppm; 6.80 A): 4 out of 7 assignments used, quality = 0.99: QG2 VAL 53 + HB2 MET 46 OK 96 96 100 100 3.2-5.0 10492/1084=99...(15) QG2 VAL 53 + HB3 PRO 57 OK 63 82 80 96 5.7-8.2 9808/9350=82, ~11612=35...(5) HG3 LYS 114 + HB3 PRO 57 OK 43 83 60 86 5.6-9.8 10265/9350=72...(7) QG2 THR 110 + HB3 PRO 57 OK 25 83 95 32 6.0-8.1 4.4/10705=22, 9355/9350=11 HG3 LYS 114 - HB2 MET 46 far 14 97 15 - 6.2-11.2 HB2 LEU 116 - HB2 MET 46 far 5 99 5 - 7.0-10.0 HB2 LEU 116 - HB3 PRO 57 far 0 88 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (2.04, 2.39, 34.70 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.55: HB2 PRO 52 + HG2 MET 46 OK 55 90 65 93 4.7-8.1 10460/8229=26...(16) Violated in 15 structures by 0.96 A. Peak 10716 from cnoeabs.peaks (2.38, 7.23, 132.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.95: HG2 MET 46 + QD PHE 45 OK 92 92 100 100 2.3-6.1 5.1/6382=87...(14) HE2 LYS 123 + QD PHE 45 OK 35 58 95 63 4.4-8.4 10331=42, 1.8/10330=31 HB2 GLN 47 - QD PHE 45 poor 15 73 20 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 10717 from cnoeabs.peaks (0.52, 7.23, 132.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 42 + QD PHE 45 OK 95 95 100 100 2.0-4.1 10738/2.2=100, 8161=93...(16) Violated in 0 structures by 0.00 A. Peak 10718 from cnoeabs.peaks (8.53, 7.23, 132.28 ppm; 5.46 A): 2 out of 3 assignments used, quality = 0.96: H MET 46 + QD PHE 45 OK 86 86 100 100 2.3-3.6 4.8=100 H LYS 48 + QD PHE 45 OK 72 83 100 87 4.3-5.7 6431/3.1=71...(7) H CYS 121 - QD PHE 45 far 0 77 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 10719 from cnoeabs.peaks (8.80, 7.23, 132.28 ppm; 5.99 A): 1 out of 1 assignment used, quality = 0.95: H PHE 45 + QD PHE 45 OK 95 95 100 100 3.6-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 10720 from cnoeabs.peaks (8.54, 3.46, 38.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: H MET 46 + HB3 PHE 45 OK 99 99 100 100 3.8-4.2 4.4=100 H ASP 40 - HB3 PHE 45 far 0 60 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 10721 from cnoeabs.peaks (8.53, 3.51, 38.81 ppm; 5.28 A): 2 out of 3 assignments used, quality = 1.00: H MET 46 + HB2 PHE 45 OK 99 99 100 100 2.4-3.1 4.4=100 H LYS 48 + HB2 PHE 45 OK 49 73 100 66 5.7-6.1 6431/3.0=50, 10718/2.4=31 H CYS 121 - HB2 PHE 45 far 0 96 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10722 from cnoeabs.peaks (4.78, 7.13, 130.92 ppm; 6.16 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 117 - QE PHE 45 poor 14 56 25 - 6.7-7.9 Violated in 20 structures by 1.06 A. Peak 10728 from cnoeabs.peaks (6.72, 4.16, 62.87 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 71 0 - 9.0-14.2 HZ PHE 43 - HB2 SER 44 far 0 100 0 - 9.0-10.4 Violated in 20 structures by 4.41 A. Peak 10729 from cnoeabs.peaks (7.23, 4.16, 62.87 ppm; 5.45 A): 2 out of 2 assignments used, quality = 0.80: QD PHE 45 + HB2 SER 44 OK 69 99 75 93 5.8-6.7 6368/4.6=70, 2.4/9791=55...(4) QD PHE 45 + HB3 SER 44 OK 35 99 40 88 6.0-6.8 6368/4.6=70, ~9791=42 Violated in 20 structures by 0.13 A. Peak 10730 from cnoeabs.peaks (7.37, 4.16, 62.87 ppm; 5.06 A): 2 out of 6 assignments used, quality = 0.95: H ASP 41 + HB2 SER 44 OK 93 95 100 99 4.9-5.7 2.9/895=44, ~896=32...(18) QD PHE 43 + HB2 SER 44 OK 28 92 50 61 5.2-6.4 5.0/6352=33...(7) H ASP 41 - HB3 SER 44 far 0 95 0 - 6.1-7.0 QD PHE 43 - HB3 SER 44 far 0 92 0 - 6.5-7.2 H ARG 49 - HB3 SER 44 far 0 81 0 - 7.3-8.4 H ARG 49 - HB2 SER 44 far 0 81 0 - 7.7-9.2 Violated in 5 structures by 0.03 A. Peak 10732 from cnoeabs.peaks (1.02, 3.45, 57.70 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 116 + HA LEU 42 OK 92 92 100 100 4.8-5.9 9392/3.8=78, 9391/3.9=78...(8) HB2 LEU 116 - HA LEU 42 far 0 93 0 - 7.1-9.7 Violated in 19 structures by 0.32 A. Peak 10735 from cnoeabs.peaks (6.30, 0.31, 25.30 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: QD TYR 119 + QD2 LEU 42 OK 96 96 100 100 2.8-5.0 8160/2.1=95...(26) Violated in 3 structures by 0.02 A. Peak 10736 from cnoeabs.peaks (6.93, 0.52, 22.80 ppm; 5.39 A): 0 out of 4 assignments used, quality = 0.00: QD TYR 112 - QD1 LEU 42 far 5 100 5 - 6.3-7.2 QD PHE 23 - QD1 LEU 42 far 0 96 0 - 7.2-12.7 HD2 HIS 14 - QD1 LEU 42 far 0 60 0 - 9.4-24.9 HE21 GLN 22 - QD1 LEU 42 far 0 68 0 - 9.4-19.0 Violated in 20 structures by 1.29 A. Peak 10737 from cnoeabs.peaks (7.00, 0.52, 22.80 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 43 + QD1 LEU 42 OK 99 99 100 99 4.2-5.5 8163/2.1=85...(10) HZ PHE 45 + QD1 LEU 42 OK 69 99 70 99 4.9-6.9 2.2/10738=82...(6) HZ PHE 67 - QD1 LEU 42 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 10738 from cnoeabs.peaks (7.12, 0.52, 22.80 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + QD1 LEU 42 OK 99 100 100 99 2.9-5.2 2.2/8161=90...(10) QD TYR 117 - QD1 LEU 42 far 0 65 0 - 5.9-7.0 Violated in 1 structures by 0.02 A. Peak 10739 from cnoeabs.peaks (7.86, 0.52, 22.80 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: H TYR 119 + QD1 LEU 42 OK 100 100 100 100 3.3-4.8 9420=98, 2.8/8150=71...(13) H PHE 38 - QD1 LEU 42 far 0 95 0 - 7.8-8.4 H ARG 55 - QD1 LEU 42 far 0 85 0 - 9.1-10.7 Violated in 1 structures by 0.01 A. Peak 10740 from cnoeabs.peaks (8.54, 0.52, 22.80 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H MET 46 + QD1 LEU 42 OK 99 99 100 100 3.3-4.0 1082/10701=62...(10) H CYS 121 - QD1 LEU 42 far 0 100 0 - 6.8-8.1 H ASP 40 - QD1 LEU 42 far 0 60 0 - 6.9-7.4 H GLN 111 - QD1 LEU 42 far 0 92 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 10741 from cnoeabs.peaks (8.78, 0.52, 22.80 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.98: H PHE 43 + QD1 LEU 42 OK 89 89 100 100 3.8-4.3 6329=83, 3.6/947=75...(14) H PHE 45 + QD1 LEU 42 OK 82 85 100 97 4.3-5.0 3.0/10740=61...(8) Violated in 0 structures by 0.00 A. Peak 10742 from cnoeabs.peaks (7.32, 0.31, 25.30 ppm; 5.64 A): 2 out of 3 assignments used, quality = 0.97: QD TYR 115 + QD2 LEU 42 OK 93 95 100 98 3.2-4.8 8170/10495=54...(12) H PHE 67 + QD2 LEU 42 OK 61 63 100 98 4.4-6.0 4.4/8154=63...(10) H ARG 35 - QD2 LEU 42 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 10743 from cnoeabs.peaks (8.64, 0.31, 25.30 ppm; 6.07 A): 2 out of 3 assignments used, quality = 1.00: H LEU 42 + QD2 LEU 42 OK 100 100 100 100 3.9-4.2 5.1=100 H LEU 69 + QD2 LEU 42 OK 24 99 25 97 6.3-7.5 8467/9893=77...(4) H ILE 56 - QD2 LEU 42 far 0 85 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 10744 from cnoeabs.peaks (8.77, 0.31, 25.30 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: H PHE 43 + QD2 LEU 42 OK 100 100 100 100 3.4-4.4 6330=100, 6329/2.1=97...(15) Violated in 0 structures by 0.00 A. Peak 10745 from cnoeabs.peaks (8.76, -0.23, 40.39 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H PHE 43 + HB2 LEU 42 OK 100 100 100 100 3.8-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 10746 from cnoeabs.peaks (7.21, 3.45, 57.70 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 45 + HA LEU 42 OK 97 97 100 100 2.5-3.6 2.4/918=98, 8161/947=90...(10) H GLU 37 - HA LEU 42 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10747 from cnoeabs.peaks (6.24, 2.80, 41.76 ppm; 6.14 A): 2 out of 3 assignments used, quality = 0.78: QE TYR 119 + HB3 ASP 41 OK 62 100 100 62 3.2-5.0 9431=29, 9431/1.8=22...(4) QE PHE 38 + HB3 ASP 41 OK 42 60 100 69 5.6-6.8 4.7/903=55, 8166/4.5=27...(4) HZ PHE 38 - HB3 ASP 41 far 0 89 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 10748 from cnoeabs.peaks (7.37, 2.83, 39.41 ppm; 6.53 A): 2 out of 4 assignments used, quality = 1.00: H ASP 41 + HB2 ASP 40 OK 99 99 100 100 3.5-3.8 4.4=100 QD PHE 43 + HB2 ASP 40 OK 80 81 100 99 4.1-4.9 ~875=64, ~875=50...(11) QD PHE 43 - HB3 ASN 54 far 3 67 5 - 6.9-10.2 H ARG 109 - HB2 ASN 139 far 0 46 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 10749 from cnoeabs.peaks (7.37, 2.75, 39.41 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: H ASP 41 + HB3 ASP 40 OK 99 99 100 100 2.3-2.7 4.4=100 QD PHE 43 + HB3 ASP 40 OK 80 81 100 99 4.9-5.6 ~875=68, ~875=55...(13) QD PHE 43 - HB2 ASN 54 poor 13 67 20 - 6.2-10.4 Violated in 0 structures by 0.00 A. Peak 10750 from cnoeabs.peaks (6.98, 1.38, 40.66 ppm; 6.05 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 38 + HB3 LEU 39 OK 92 92 100 100 3.9-5.7 6260/3.3=94, ~8129=77...(17) QE PHE 43 + HB3 LEU 39 OK 87 87 100 100 2.2-4.0 4745/3.2=83, ~8130=70...(12) HZ PHE 67 - HB3 LEU 39 far 0 83 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 10751 from cnoeabs.peaks (6.99, 0.98, 40.66 ppm; 5.87 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 43 + HB2 LEU 39 OK 99 99 100 100 2.0-4.5 4745/3.2=92, 4755/3.2=72...(14) QD PHE 38 + HB2 LEU 39 OK 71 71 100 100 3.7-5.8 6260/3.3=77, ~8129=73...(18) HZ PHE 67 - HB2 LEU 39 far 0 97 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 10752 from cnoeabs.peaks (8.27, 0.98, 40.66 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.3-3.6 3.3=100 H ASP 32 - HB2 LEU 39 far 0 100 0 - 8.1-10.5 H GLN 25 - HB2 LEU 39 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 10753 from cnoeabs.peaks (8.60, 0.98, 40.66 ppm; 6.35 A): 1 out of 1 assignment used, quality = 0.76: H ASP 40 + HB2 LEU 39 OK 76 76 100 100 2.2-3.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (8.64, 3.14, 57.29 ppm; 6.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 42 + HA LEU 39 OK 100 100 100 100 3.4-3.6 6304=100, 6305/3.6=87...(13) H LEU 69 - HA LEU 39 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (8.59, 0.67, 22.21 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.89: H ASP 40 + QD2 LEU 39 OK 89 89 100 100 4.5-4.6 6282=83, 3.6/862=70...(15) H LEU 72 - QD2 LEU 39 far 0 78 0 - 8.2-9.2 Violated in 20 structures by 0.10 A. Peak 10756 from cnoeabs.peaks (7.81, 0.02, 26.33 ppm; 5.86 A): 2 out of 4 assignments used, quality = 1.00: H TYR 27 + QD1 LEU 39 OK 99 99 100 100 4.1-4.8 3.0/8046=98...(21) H LEU 26 + QD1 LEU 39 OK 93 93 100 100 4.5-5.2 6083/10915=81...(17) H SER 44 - QD1 LEU 39 far 0 100 0 - 8.2-8.7 H ARG 55 - QD1 LEU 39 far 0 65 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 10757 from cnoeabs.peaks (6.95, 1.77, 26.52 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.96: QD PHE 38 + HG LEU 39 OK 96 97 100 100 2.0-3.5 8126/2.1=80...(15) QD PHE 23 - HG LEU 39 far 0 93 0 - 7.3-12.1 QD TYR 112 - HG LEU 95 far 0 44 0 - 7.5-9.1 QD TYR 112 - HG LEU 72 far 0 37 0 - 8.3-9.8 QD PHE 38 - HG LEU 72 far 0 52 0 - 9.9-13.2 QD TYR 112 - HG LEU 39 far 0 76 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 10758 from cnoeabs.peaks (2.97, 0.02, 26.33 ppm; 5.49 A): 2 out of 6 assignments used, quality = 1.00: HB3 TYR 27 + QD1 LEU 39 OK 100 100 100 100 4.7-6.2 3.0/8046=94...(14) HB3 PHE 67 + QD1 LEU 39 OK 89 89 100 100 2.5-4.3 8118/2.1=95, 1.8/8115=63...(20) HB2 ASP 30 - QD1 LEU 39 far 5 98 5 - 4.9-8.2 HB2 TYR 115 - QD1 LEU 39 far 0 87 0 - 7.3-8.7 HB3 HIS 14 - QD1 LEU 39 far 0 81 0 - 7.5-18.9 HA VAL 71 - QD1 LEU 39 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 10760 from cnoeabs.peaks (2.73, 6.23, 129.00 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 38 + HZ PHE 38 OK 100 100 100 100 5.8-5.8 5.8=100 HB3 TYR 70 + HZ PHE 38 OK 99 100 100 99 2.1-3.6 9374/9396=73, 11541=49...(10) HB3 GLU 120 - HZ PHE 38 poor 8 100 25 30 5.5-10.6 ~4765=8, ~9809=8, ~792=7...(5) HB3 MET 46 - HZ PHE 38 far 0 98 0 - 8.6-11.4 HB3 ASP 40 - HZ PHE 38 far 0 73 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 10761 from cnoeabs.peaks (0.28, 6.23, 129.00 ppm; 5.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 10763 from cnoeabs.peaks (0.65, 6.97, 131.22 ppm; 5.24 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 39 + QD PHE 38 OK 93 93 100 100 2.1-3.8 8129/2.2=92, 2.1/8126=88...(22) QD2 LEU 66 + QD PHE 38 OK 51 92 60 94 5.5-7.3 10791/2.2=41, ~11157=40...(15) HB3 LEU 116 - QD PHE 38 far 4 73 5 - 6.1-8.3 QD1 LEU 126 - QD PHE 38 far 0 84 0 - 7.8-9.6 QD2 LEU 64 - QD PHE 38 far 0 70 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 10766 from cnoeabs.peaks (4.08, 2.01, 30.23 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.98: HA LYS 34 + HB2 GLU 37 OK 89 99 100 89 2.2-3.9 10918/3.0=51, 485=37...(10) HA LYS 34 + HB3 GLU 37 OK 80 98 95 86 3.7-4.8 10918/3.0=51, 485/1.8=33...(7) HD2 PRO 33 - HB2 GLU 37 far 0 60 0 - 7.2-8.2 HD3 PRO 33 - HB2 GLU 37 far 0 95 0 - 7.6-9.0 HD2 PRO 33 - HB3 GLU 37 far 0 59 0 - 8.9-9.8 HD3 PRO 33 - HB3 GLU 37 far 0 94 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 10768 from cnoeabs.peaks (6.92, 2.23, 36.00 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.74: H LEU 29 + HG2 GLU 28 OK 74 76 100 98 4.7-5.1 3.6/326=69, 6113/4.9=58...(8) HE21 GLN 25 - HG2 GLU 28 far 2 44 5 - 4.5-9.7 QD PHE 23 - HG2 GLU 28 far 0 70 0 - 7.3-11.1 HE21 GLN 22 - HG2 GLU 28 far 0 59 0 - 7.4-11.4 HE21 GLN 22 - HG2 GLU 37 far 0 78 0 - 8.6-21.1 Violated in 15 structures by 0.08 A. Peak 10771 from cnoeabs.peaks (6.65, 4.03, 58.84 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.81: HD21 ASN 84 + HA GLU 81 OK 81 81 100 100 3.4-5.1 8842=95, 1.7/8844=92...(7) Violated in 3 structures by 0.02 A. Peak 10777 from cnoeabs.peaks (6.70, 1.41, 25.32 ppm; 5.65 A): 1 out of 2 assignments used, quality = 0.98: * QE TYR 27 + HG2 LYS 36 OK 98 98 100 100 2.0-4.8 9779/1.8=99...(27) HZ PHE 43 - HG2 LYS 36 far 0 96 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 10779 from cnoeabs.peaks (6.76, 3.87, 59.28 ppm; 5.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 10781 from cnoeabs.peaks (8.90, 1.41, 25.32 ppm; 6.30 A): 1 out of 1 assignment used, quality = 0.90: H LYS 34 + HG2 LYS 36 OK 90 100 95 95 5.2-8.0 10775/4.6=77...(10) Violated in 14 structures by 0.37 A. Peak 10782 from cnoeabs.peaks (8.34, 1.73, 28.90 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.99: H GLY 78 + HB3 GLU 81 OK 91 94 100 97 3.3-6.0 8697/1.8=52...(6) H GLY 78 + HB2 GLU 81 OK 88 92 100 96 2.5-5.5 8697=49, 3.6/10516=43...(6) Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (7.30, 3.87, 59.28 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.99: H ARG 35 + HA LYS 36 OK 99 99 100 100 5.0-5.3 11235=98, 6194/2.8=94...(13) H ASP 30 - HA LYS 36 far 0 100 0 - 7.2-8.8 H PHE 67 - HA LYS 36 far 0 96 0 - 7.5-8.5 Violated in 20 structures by 0.18 A. Peak 10784 from cnoeabs.peaks (7.30, 2.09, 32.16 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.98: H ARG 35 + HB3 LYS 36 OK 98 99 100 99 4.8-5.5 6194/6204=89...(10) H ASP 30 - HB3 LYS 36 far 0 100 0 - 6.9-8.7 H PHE 67 - HB3 LYS 36 far 0 96 0 - 9.2-10.1 Violated in 15 structures by 0.16 A. Peak 10789 from cnoeabs.peaks (4.04, 3.87, 59.28 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.70: HA GLU 37 + HA LYS 36 OK 70 71 100 98 4.7-4.8 4.9=73, ~6218=38...(14) HA LYS 34 - HA LYS 36 far 0 63 0 - 6.3-6.8 HA LEU 26 - HA LYS 36 far 0 71 0 - 6.5-8.1 HA LYS 24 - HA LYS 36 far 0 93 0 - 7.0-9.0 HD2 PRO 33 - HA LYS 36 far 0 99 0 - 8.8-10.0 HA GLN 25 - HA LYS 36 far 0 100 0 - 9.4-11.3 Violated in 20 structures by 0.30 A. Peak 10790 from cnoeabs.peaks (4.41, 1.87, 32.16 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.23: HA PRO 33 + HB2 LYS 36 OK 23 100 25 93 2.8-6.6 10787/6203=67...(5) HA ASP 40 - HB2 LYS 36 far 0 95 0 - 6.1-8.1 HA ASN 84 - HB3 LYS 76 far 0 47 0 - 9.7-10.9 HA ASP 30 - HB2 LYS 36 far 0 76 0 - 9.7-13.2 Violated in 17 structures by 1.19 A. Peak 10791 from cnoeabs.peaks (4.41, 2.09, 32.16 ppm; 3.92 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 33 - HB3 LYS 36 far 15 100 15 - 4.5-5.7 HA ASP 40 - HB3 LYS 36 far 0 97 0 - 7.1-7.8 HA ASP 30 - HB3 LYS 36 far 0 68 0 - 9.4-11.6 Violated in 20 structures by 1.08 A. Peak 10792 from cnoeabs.peaks (4.37, 1.73, 28.90 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.92: HA3 GLY 77 + HB3 GLU 81 OK 74 74 100 100 2.6-4.9 8768/3.0=60, 8773/3.0=59...(22) HA3 GLY 77 + HB2 GLU 81 OK 71 71 100 100 2.8-4.9 8768/3.0=60, 8773/3.0=59...(22) HA ASP 30 - HD2 LYS 36 far 0 93 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 10799 from cnoeabs.peaks (4.62, 2.03, 31.79 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 32 + HB2 PRO 33 OK 76 76 100 100 4.8-4.8 424/3.0=66, 423/3.0=66...(16) HA ASP 32 - HB3 LYS 34 far 0 90 0 - 7.0-7.6 Violated in 20 structures by 0.75 A. Peak 10800 from cnoeabs.peaks (7.08, 1.79, 28.37 ppm; 4.48 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 67 - HD3 LYS 34 poor 18 78 30 79 4.3-6.8 9795/2.9=46, 9796/3.4=40...(7) QE PHE 67 - HD2 LYS 34 far 8 78 10 - 4.7-7.2 QD TYR 70 - HD3 LYS 34 far 0 100 0 - 7.8-13.4 QD TYR 70 - HD2 LYS 34 far 0 100 0 - 9.3-13.7 Violated in 19 structures by 0.68 A. Peak 10801 from cnoeabs.peaks (7.22, 1.79, 28.37 ppm; 4.98 A): 0 out of 3 assignments used, quality = 0.00: H GLU 37 - HD2 LYS 34 far 0 100 0 - 6.3-7.9 H GLU 37 - HD3 LYS 34 far 0 100 0 - 7.0-8.2 QD TYR 27 - HD2 LYS 34 far 0 85 0 - 9.7-12.9 Violated in 20 structures by 1.47 A. Peak 10802 from cnoeabs.peaks (7.06, 1.50, 25.32 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 67 + HG2 LYS 34 OK 99 100 100 99 3.8-6.0 10804/6166=82...(4) QD TYR 70 - HG2 LYS 34 far 0 81 0 - 8.8-12.9 Violated in 5 structures by 0.07 A. Peak 10805 from cnoeabs.peaks (7.05, 1.96, 31.79 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.98: QE PHE 67 + HB2 LYS 34 OK 98 100 100 98 2.0-3.4 10804/6164=81...(6) HD1 TRP 17 - HB3 MET 11 far 9 89 10 - 5.2-21.2 QD TYR 70 - HB3 ARG 124 poor 7 29 25 - 5.5-8.1 QD TYR 70 - HB2 LYS 34 far 0 63 0 - 7.0-10.5 H MET 68 - HB2 LYS 34 far 0 89 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 10807 from cnoeabs.peaks (2.41, 1.79, 28.37 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.88: HB3 PRO 33 + HD2 LYS 34 OK 83 83 100 100 4.9-5.1 6158/5.8=36, ~11479=30...(41) HB3 PRO 33 + HD3 LYS 34 OK 33 83 40 100 4.8-6.5 6158/5.8=36, ~11479=30...(40) Violated in 4 structures by 0.01 A. Peak 10808 from cnoeabs.peaks (2.21, 1.79, 28.37 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 37 - HD2 LYS 34 far 0 76 0 - 5.6-8.2 HG2 GLU 37 - HD3 LYS 34 far 0 76 0 - 5.9-9.1 Violated in 20 structures by 2.30 A. Peak 10809 from cnoeabs.peaks (7.32, 2.10, 27.30 ppm; 5.61 A): 2 out of 3 assignments used, quality = 0.98: H ARG 35 + HG2 PRO 33 OK 94 100 100 94 4.7-5.7 6174/6159=70...(6) H ARG 35 + HG3 PRO 33 OK 57 89 85 76 5.9-6.8 6174/473=43...(5) H ASP 30 - HG2 PRO 33 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 10810 from cnoeabs.peaks (4.63, 2.10, 27.30 ppm; 3.56 A): 2 out of 2 assignments used, quality = 0.98: HA ASP 32 + HG2 PRO 33 OK 89 99 90 100 4.4-4.5 423/2.3=74, 425/2.3=73...(17) HA ASP 32 + HG3 PRO 33 OK 78 87 90 100 4.4-4.5 423/2.3=74, 425/2.3=73...(17) Violated in 20 structures by 0.38 A. Peak 10813 from cnoeabs.peaks (7.32, 2.69, 42.22 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.97: H ARG 35 + HB2 ASP 32 OK 95 96 100 100 2.2-3.9 11626/6153=67...(12) H ASP 30 + HB2 ASP 32 OK 28 92 40 75 4.5-6.3 8081/6153=58...(4) Violated in 0 structures by 0.00 A. Peak 10819 from cnoeabs.peaks (8.88, 2.89, 42.22 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.85: H LYS 34 + HB3 ASP 32 OK 85 85 100 100 2.2-4.0 10798/3.0=64...(13) Violated in 0 structures by 0.00 A. Peak 10820 from cnoeabs.peaks (8.90, 2.69, 42.22 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: H LYS 34 + HB2 ASP 32 OK 100 100 100 100 2.1-4.5 10798/3.0=87, 8092=74...(13) Violated in 0 structures by 0.00 A. Peak 10829 from cnoeabs.peaks (9.67, 0.96, 25.10 ppm; 5.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 10830 from cnoeabs.peaks (9.19, 1.49, 42.06 ppm; 5.84 A): 0 out of 1 assignment used, quality = 0.00: H ASP 65 - HB3 LEU 29 far 15 99 15 - 5.4-8.2 Violated in 19 structures by 1.67 A. Peak 10831 from cnoeabs.peaks (9.66, 1.49, 42.06 ppm; 6.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 10832 from cnoeabs.peaks (7.31, 2.16, 26.52 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: H ASP 30 + HG LEU 29 OK 100 100 100 100 2.4-4.4 6134/2.1=96, 6133=91...(10) H PHE 67 + HG LEU 29 OK 82 89 100 93 4.2-6.0 11232/2.1=50...(7) H ARG 35 - HG LEU 29 far 0 100 0 - 6.2-9.0 QD TYR 115 - HG LEU 29 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10833 from cnoeabs.peaks (7.69, 2.16, 26.52 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H GLU 28 + HG LEU 29 OK 100 100 100 100 3.4-5.7 6113/6124=90...(18) Violated in 2 structures by 0.04 A. Peak 10834 from cnoeabs.peaks (7.69, 0.91, 23.00 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: H GLU 28 + QD2 LEU 29 OK 98 98 100 100 3.1-3.7 6113/6125=75...(18) Violated in 0 structures by 0.00 A. Peak 10835 from cnoeabs.peaks (7.84, 0.96, 25.10 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.99: H LEU 26 + QD1 LEU 29 OK 96 96 100 100 4.3-5.7 2.9/8060=96...(23) H TYR 27 + QD1 LEU 29 OK 85 85 100 100 4.5-5.4 3.6/8060=90, ~10834=56...(22) H GLY 94 - QD1 LEU 29 far 0 65 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (5.98, 0.96, 25.10 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 10837 from cnoeabs.peaks (7.06, 0.96, 25.10 ppm; 5.81 A): 2 out of 3 assignments used, quality = 0.99: H MET 68 + QD1 LEU 29 OK 93 93 100 100 1.9-4.3 3.6/9779=88...(16) QE PHE 67 + QD1 LEU 29 OK 84 100 90 94 4.6-7.2 4.4/8063=38, 6.1/8407=34...(12) QD TYR 70 - QD1 LEU 29 poor 14 71 20 - 5.4-9.5 Violated in 0 structures by 0.00 A. Peak 10838 from cnoeabs.peaks (7.70, 3.94, 58.31 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: H GLU 28 + HA LEU 29 OK 99 99 100 100 4.2-4.7 6113/3.0=87...(11) Violated in 0 structures by 0.00 A. Peak 10840 from cnoeabs.peaks (8.54, 0.91, 23.00 ppm; 5.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 10841 from cnoeabs.peaks (1.29, 0.91, 23.00 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: HG3 LYS 24 - QD2 LEU 29 far 0 97 0 - 6.2-8.5 HG13 ILE 58 - QD2 LEU 29 far 0 100 0 - 7.4-12.4 HG12 ILE 58 - QD2 LEU 29 far 0 99 0 - 8.5-11.6 QB ALA 104 - QD2 LEU 29 far 0 96 0 - 9.9-13.6 Violated in 20 structures by 2.81 A. Peak 10842 from cnoeabs.peaks (1.66, 0.91, 23.00 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.78: HB3 LEU 26 + QD2 LEU 29 OK 78 78 100 100 3.4-4.4 3.2/8074=62...(28) HB2 LEU 95 - QD2 LEU 29 far 5 99 5 - 4.4-8.4 HB2 MET 68 - QD2 LEU 29 far 0 100 0 - 5.0-8.3 HG LEU 97 - QD2 LEU 29 far 0 68 0 - 6.9-12.1 HD2 LYS 24 - QD2 LEU 29 far 0 60 0 - 7.0-9.2 HB VAL 71 - QD2 LEU 29 far 0 99 0 - 7.6-11.0 HG3 LYS 34 - QD2 LEU 29 far 0 60 0 - 7.8-12.0 HB2 PRO 57 - QD2 LEU 29 far 0 99 0 - 8.5-11.7 Violated in 17 structures by 0.33 A. Peak 10843 from cnoeabs.peaks (1.65, 0.96, 25.10 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.92: HB3 LEU 26 + QD1 LEU 29 OK 87 87 100 100 2.9-4.3 10842/2.1=76...(29) HB2 MET 68 + QD1 LEU 29 OK 39 99 40 98 4.6-6.0 1.8/9779=70...(13) HB2 LEU 95 - QD1 LEU 29 far 14 96 15 - 4.4-8.0 HB VAL 71 - QD1 LEU 29 far 0 96 0 - 6.2-8.5 HG3 LYS 34 - QD1 LEU 29 far 0 71 0 - 8.3-10.8 HB2 PRO 57 - QD1 LEU 29 far 0 100 0 - 8.4-10.5 HD2 LYS 24 - QD1 LEU 29 far 0 71 0 - 8.5-10.7 Violated in 3 structures by 0.02 A. Peak 10844 from cnoeabs.peaks (2.38, 0.96, 25.10 ppm; 4.59 A): 2 out of 6 assignments used, quality = 0.83: HG3 GLN 25 + QD1 LEU 29 OK 63 90 70 99 3.2-6.3 10532/2.1=48, ~8073=41...(25) HG2 GLN 25 + QD1 LEU 29 OK 55 100 55 99 3.8-7.4 10532/2.1=46, ~8073=41...(23) HG2 MET 59 - QD1 LEU 29 far 0 100 0 - 7.6-11.4 HG3 MET 59 - QD1 LEU 29 far 0 100 0 - 8.3-12.0 HG3 GLU 37 - QD1 LEU 29 far 0 100 0 - 8.3-12.3 HB ILE 91 - QD1 LEU 29 far 0 100 0 - 9.2-10.8 Violated in 9 structures by 0.25 A. Peak 10847 from cnoeabs.peaks (2.43, 3.94, 58.31 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.57: HG2 MET 68 + HA LEU 29 OK 57 100 75 75 3.9-8.7 9915/380=43...(7) HG3 GLU 28 - HA LEU 29 poor 17 81 25 86 4.6-7.0 ~10768=43, 6112/10838=43...(6) Violated in 18 structures by 0.96 A. Peak 10848 from cnoeabs.peaks (3.01, 3.94, 58.31 ppm; 6.45 A): 2 out of 2 assignments used, quality = 0.89: HD3 ARG 35 + HA LEU 29 OK 81 99 90 91 5.1-7.4 8057/3.0=64, ~361=23...(10) HB2 ASP 30 + HA LEU 29 OK 44 63 100 70 5.1-6.5 1.8/2748=15, ~2752=12...(10) Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (4.06, 0.91, 23.00 ppm; 3.34 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 26 + QD2 LEU 29 OK 97 97 100 99 1.8-2.3 8060/2.1=58, 9769/2.1=50...(29) HA GLN 25 + QD2 LEU 29 OK 65 87 85 89 3.3-4.7 10940=26, 201/8073=23...(16) HA LYS 24 - QD2 LEU 29 far 0 100 0 - 6.3-6.7 HA LYS 34 - QD2 LEU 29 far 0 95 0 - 7.5-11.6 HD2 PRO 33 - QD2 LEU 29 far 0 98 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 10852 from cnoeabs.peaks (6.91, 2.22, 29.57 ppm; 5.86 A): 2 out of 4 assignments used, quality = 1.00: H LEU 29 + HB2 GLU 28 OK 100 100 100 100 4.1-4.5 4.3=100 HE21 GLN 25 + HB2 GLU 28 OK 53 93 75 76 3.7-8.1 5.5/8052=65, 324/1.8=17 HE21 GLN 22 - HB2 GLU 28 far 0 99 0 - 8.3-13.2 HZ PHE 23 - HB2 GLU 28 far 0 65 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (6.91, 2.45, 36.00 ppm; 5.81 A): 2 out of 4 assignments used, quality = 1.00: H LEU 29 + HG3 GLU 28 OK 100 100 100 100 4.0-5.6 3.6/309=96, 6113/6112=94...(10) HE21 GLN 25 + HG3 GLU 28 OK 29 85 55 62 2.8-9.4 5.5/8053=34...(6) HE21 GLN 22 - HG3 GLU 28 far 0 96 0 - 6.8-11.2 QD PHE 23 - HG3 GLU 28 far 0 68 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 10855 from cnoeabs.peaks (7.81, 2.45, 36.00 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.99: H TYR 27 + HG3 GLU 28 OK 99 99 100 100 3.6-5.2 3.1/6112=87, 3.9/8049=66...(14) H LEU 26 + HG3 GLU 28 OK 36 93 50 77 4.6-7.4 3.6/8053=39...(8) Violated in 4 structures by 0.00 A. Peak 10860 from cnoeabs.peaks (4.03, 1.86, 29.57 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.55: HA GLN 25 + HB3 GLU 28 OK 55 99 60 92 2.7-5.9 8052/1.8=71...(6) HA LYS 24 - HB3 GLU 28 far 0 71 0 - 5.2-7.2 Violated in 12 structures by 0.62 A. Peak 10861 from cnoeabs.peaks (3.06, 2.45, 36.00 ppm; 5.78 A): 1 out of 4 assignments used, quality = 1.00: HB2 TYR 27 + HG3 GLU 28 OK 100 100 100 100 2.8-5.8 1.8/8049=100...(12) HB3 ASP 30 - HG3 GLU 28 far 0 98 0 - 8.5-10.3 HB3 ASP 65 - HG3 GLU 28 far 0 89 0 - 9.2-12.5 HB2 HIS 10 - HG3 GLU 28 far 0 99 0 - 9.5-30.5 Violated in 2 structures by 0.00 A. Peak 10862 from cnoeabs.peaks (1.30, 2.45, 36.00 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.90: HG3 LYS 24 + HG3 GLU 28 OK 90 100 90 100 2.2-6.5 11372=95, 1.8/8054=86...(11) Violated in 2 structures by 0.16 A. Peak 10863 from cnoeabs.peaks (1.63, 2.45, 36.00 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.75: HD2 LYS 24 + HG3 GLU 28 OK 75 100 75 100 3.6-6.9 11364/8054=82...(9) HB3 LEU 26 - HG3 GLU 28 far 0 100 0 - 6.5-8.9 Violated in 6 structures by 0.33 A. Peak 10864 from cnoeabs.peaks (0.94, 4.07, 57.28 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 29 + HA LEU 26 OK 90 90 100 100 2.0-3.4 8060=85, 2.1/9769=61...(26) QG2 VAL 63 + HA LEU 26 OK 54 85 70 90 3.2-4.6 8367/2.9=38, 8352/4.3=30...(14) HG3 ARG 35 - HA LEU 26 far 0 92 0 - 5.1-8.9 HG3 ARG 35 - HA LYS 34 far 0 90 0 - 5.1-7.4 QD1 LEU 29 - HA LYS 34 far 0 88 0 - 7.7-11.0 HB2 LEU 64 - HA LEU 26 far 0 65 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (0.90, 4.07, 57.28 ppm; 3.89 A): 3 out of 9 assignments used, quality = 0.99: QD2 LEU 29 + HA LEU 26 OK 93 93 100 100 1.8-2.3 2.1/8060=80, 2.1/9769=72...(29) QG2 VAL 80 + HA LEU 132 OK 75 75 100 100 1.7-1.9 8748=98, 9600/4511=75...(23) QG2 VAL 63 + HA LEU 26 OK 60 68 100 87 3.2-4.6 8367/2.9=33, ~9832=31...(14) QG1 VAL 63 - HA LEU 26 far 15 99 15 - 3.3-5.9 QG2 ILE 136 - HA LEU 132 far 0 61 0 - 6.6-7.1 QD2 LEU 29 - HA LYS 34 far 0 91 0 - 7.5-11.6 QG1 VAL 53 - HA LEU 26 far 0 100 0 - 7.9-10.3 HB2 LEU 64 - HA LEU 26 far 0 87 0 - 8.5-9.3 QD1 LEU 97 - HA LEU 26 far 0 83 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 10870 from cnoeabs.peaks (0.69, 4.07, 57.28 ppm; 5.02 A): 3 out of 6 assignments used, quality = 0.92: QD2 LEU 39 + HA LEU 26 OK 67 68 100 99 4.1-5.7 8121/3.8=47, ~10905=46...(16) QD1 ILE 83 + HA LEU 132 OK 59 59 100 100 3.3-4.2 10317/4586=88...(8) QD2 LEU 66 + HA LEU 26 OK 38 71 70 76 4.9-6.6 9862/3.8=37...(6) QD2 LEU 39 - HA LYS 34 far 0 66 0 - 7.6-8.3 QD1 LEU 87 - HA LEU 132 far 0 64 0 - 9.2-11.3 QD2 LEU 87 - HA LEU 132 far 0 63 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 10871 from cnoeabs.peaks (0.59, 4.07, 57.28 ppm; 4.36 A): 3 out of 6 assignments used, quality = 0.93: QD1 LEU 132 + HA LEU 132 OK 76 76 100 100 2.2-2.5 4.0=100 QD1 ILE 56 + HA LEU 26 OK 54 100 55 98 3.6-6.1 10595/276=67...(14) QD2 LEU 79 + HA LEU 132 OK 35 46 95 80 4.2-5.5 8738/4503=38...(9) QD1 LEU 66 - HA LEU 26 far 0 89 0 - 6.3-7.7 QG2 ILE 58 - HA LEU 26 far 0 92 0 - 8.5-10.7 QG1 VAL 71 - HA LYS 34 far 0 95 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 10872 from cnoeabs.peaks (0.02, 4.07, 57.28 ppm; 6.29 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HA LEU 26 OK 100 100 100 100 2.7-3.9 10907/268=93...(22) QD1 LEU 39 + HA LYS 34 OK 32 99 45 72 6.9-7.5 8133/3.6=30...(5) Violated in 0 structures by 0.00 A. Peak 10873 from cnoeabs.peaks (0.92, 2.07, 41.95 ppm; 5.89 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 63 + HB2 LEU 26 OK 100 100 100 100 3.2-5.4 8352/3.0=99, 8367/3.9=89...(16) QD2 LEU 29 + HB2 LEU 26 OK 99 99 100 100 4.1-4.8 10842/1.8=98...(31) QG1 VAL 63 + HB2 LEU 26 OK 90 90 100 100 3.6-6.8 9870/3.0=84, ~8352=79...(19) QG1 VAL 53 - HB2 LEU 26 far 9 89 10 - 6.5-8.7 HB2 LEU 64 - HB2 LEU 26 far 0 100 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 10874 from cnoeabs.peaks (0.03, 2.07, 41.95 ppm; 6.70 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + HB2 LEU 26 OK 96 96 100 100 2.1-4.1 10905/1.8=98...(25) Violated in 0 structures by 0.00 A. Peak 10875 from cnoeabs.peaks (7.65, 1.18, 24.43 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.97: H LEU 66 + QD1 LEU 26 OK 97 97 100 100 1.8-3.2 8379=88, 11443/2.1=58...(20) H VAL 82 - HG2 LYS 76 far 0 44 0 - 5.9-7.8 H LYS 93 - HG2 LYS 76 far 0 29 0 - 8.5-10.3 H LEU 97 - QD1 LEU 26 far 0 100 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 10876 from cnoeabs.peaks (7.30, 1.18, 24.43 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.97: H PHE 67 + QD1 LEU 26 OK 96 96 100 100 3.3-4.0 8408=87, 11233/2.1=67...(18) QD TYR 115 + QD1 LEU 26 OK 34 100 75 45 4.2-6.9 4729/10577=13...(7) H ASP 30 - QD1 LEU 26 far 0 100 0 - 6.2-8.3 H GLU 81 - HG2 LYS 76 far 0 31 0 - 7.9-9.8 H ARG 35 - QD1 LEU 26 far 0 99 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 10877 from cnoeabs.peaks (6.79, 1.18, 24.43 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.57: H LYS 76 + HG2 LYS 76 OK 57 57 100 100 1.8-3.1 2284/1.8=93, 6814=87...(35) QE TYR 112 - HG2 LYS 76 far 0 57 0 - 7.3-10.2 QE TYR 112 - QD1 LEU 26 far 0 100 0 - 8.4-9.2 HD21 ASN 96 - QD1 LEU 26 far 0 89 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 10878 from cnoeabs.peaks (7.66, 1.08, 26.57 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.92: H LEU 66 + QD2 LEU 26 OK 92 92 100 100 1.8-3.1 11443=87, 10875/2.1=83...(18) H LEU 66 - HG2 ARG 35 far 0 89 0 - 6.4-10.3 H LEU 97 - QD2 LEU 26 far 0 100 0 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 10880 from cnoeabs.peaks (7.21, 1.08, 26.57 ppm; 5.10 A): 3 out of 6 assignments used, quality = 0.93: H LYS 36 + HG2 ARG 35 OK 84 84 100 100 1.9-5.2 6197/2.9=70, 6195/3.9=64...(20) QD TYR 27 + HG2 ARG 35 OK 41 98 55 76 3.9-7.8 3.7/8044=39...(9) QD TYR 27 + QD2 LEU 26 OK 22 100 30 72 5.3-6.9 6098/282=34...(10) H GLU 37 - HG2 ARG 35 poor 19 96 20 - 4.3-7.1 H LYS 36 - QD2 LEU 26 far 0 87 0 - 6.2-8.6 H GLU 37 - QD2 LEU 26 far 0 98 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 10881 from cnoeabs.peaks (6.98, 1.08, 26.57 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.28: QE PHE 43 + QD2 LEU 26 OK 28 96 30 97 2.7-5.4 2.2/10883=74...(17) QD PHE 38 - HG2 ARG 35 far 12 78 15 - 4.3-7.2 HZ PHE 67 - HG2 ARG 35 far 0 91 0 - 4.8-7.4 QD PHE 38 - QD2 LEU 26 far 0 81 0 - 5.3-7.6 QE PHE 43 - HG2 ARG 35 far 0 93 0 - 6.7-10.3 HZ PHE 67 - QD2 LEU 26 far 0 93 0 - 8.0-10.6 HD2 HIS 10 - QD2 LEU 26 far 0 99 0 - 8.7-25.5 Violated in 18 structures by 0.91 A. Peak 10882 from cnoeabs.peaks (6.92, 1.08, 26.57 ppm; 4.45 A): 3 out of 10 assignments used, quality = 0.93: H LEU 29 + QD2 LEU 26 OK 73 99 90 81 4.7-7.0 379/10570=33...(10) H LEU 29 + HG2 ARG 35 OK 56 97 80 72 3.0-6.4 8057/3.0=40, 6126/1.8=20...(9) QD PHE 23 + QD2 LEU 26 OK 45 81 85 66 3.9-7.5 4796/10595=22...(10) HE21 GLN 25 - QD2 LEU 26 far 11 73 15 - 2.4-8.5 HE21 GLN 22 - QD2 LEU 26 far 4 89 5 - 3.8-12.8 HD2 HIS 14 - QD2 LEU 26 far 0 83 0 - 6.0-18.5 HE21 GLN 22 - HG2 ARG 35 far 0 86 0 - 7.0-18.0 QD TYR 112 - QD2 LEU 26 far 0 96 0 - 7.7-8.8 QD PHE 23 - HG2 ARG 35 far 0 78 0 - 8.2-13.6 HE21 GLN 25 - HG2 ARG 35 far 0 70 0 - 8.3-12.1 Violated in 2 structures by 0.03 A. Peak 10883 from cnoeabs.peaks (6.73, 1.08, 26.57 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.66: HZ PHE 43 + QD2 LEU 26 OK 66 92 75 95 2.2-5.0 2.2/10881=62...(10) QE TYR 70 - HG2 ARG 35 far 0 70 0 - 5.7-13.4 QE TYR 70 - QD2 LEU 26 far 0 73 0 - 6.9-10.6 HZ PHE 43 - HG2 ARG 35 far 0 89 0 - 7.2-11.9 Violated in 16 structures by 0.60 A. Peak 10889 from cnoeabs.peaks (7.21, 4.07, 57.28 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.95: H GLU 37 + HA LYS 34 OK 85 97 100 88 3.1-3.6 6229/10918=43...(12) H LYS 36 + HA LYS 34 OK 67 85 90 88 3.9-4.9 6194/3.6=45, 8094/3.0=43...(12) QD TYR 27 - HA LEU 26 far 0 100 0 - 4.9-6.5 QD TYR 27 - HA LYS 34 far 0 99 0 - 6.8-9.8 H LYS 36 - HA LEU 26 far 0 87 0 - 7.5-9.2 H GLU 37 - HA LEU 26 far 0 98 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (6.94, 4.07, 57.28 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.57: H LEU 29 + HA LEU 26 OK 57 60 100 95 3.4-4.7 4.6/8060=57, 5.2/9769=46...(10) QD PHE 23 - HA LEU 26 poor 20 100 25 79 4.7-8.0 10555/276=55...(9) QD PHE 38 - HA LYS 34 far 4 71 5 - 5.4-6.3 QD PHE 38 - HA LEU 26 far 0 73 0 - 7.4-9.5 QD TYR 112 - HA LEU 132 far 0 72 0 - 7.9-8.8 HD21 ASN 139 - HA LEU 132 far 0 73 0 - 8.2-8.9 H LEU 29 - HA LYS 34 far 0 58 0 - 9.5-11.9 Violated in 1 structures by 0.01 A. Peak 10897 from cnoeabs.peaks (8.28, 1.08, 26.57 ppm; 5.64 A): 5 out of 10 assignments used, quality = 1.00: H LEU 64 + QD2 LEU 26 OK 94 99 100 95 4.1-6.2 1797/10919=76...(7) H GLN 25 + QD2 LEU 26 OK 83 98 90 94 4.6-6.9 4.7/6085=45...(13) H ASP 32 + HG2 ARG 35 OK 67 75 100 89 2.3-5.0 11626/4.5=63...(7) H LEU 39 + HG2 ARG 35 OK 51 93 55 99 5.3-7.3 6267/8111=78...(21) H LEU 39 + QD2 LEU 26 OK 23 96 25 98 5.5-7.7 4.3/10574=81...(6) H ASP 32 - QD2 LEU 26 far 0 78 0 - 7.0-9.6 H VAL 71 - QD2 LEU 26 far 0 93 0 - 7.3-9.7 H VAL 71 - HG2 ARG 35 far 0 91 0 - 8.0-11.7 H GLN 25 - HG2 ARG 35 far 0 96 0 - 8.9-11.8 H THR 18 - QD2 LEU 26 far 0 85 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 10898 from cnoeabs.peaks (6.65, 1.08, 26.57 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QD2 LEU 26 far 0 100 0 - 8.9-12.2 Violated in 20 structures by 6.08 A. Peak 10899 from cnoeabs.peaks (3.82, 1.08, 26.57 ppm; 5.67 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 26 OK 100 100 100 100 3.7-4.8 2.8/11443=97...(20) HA TYR 27 + QD2 LEU 26 OK 57 57 100 100 4.4-5.9 4.9/276=75...(25) HA TYR 27 + HG2 ARG 35 OK 46 55 95 89 3.3-6.7 8116/8111=62, 8044=28...(9) HA MET 68 - QD2 LEU 26 far 8 76 10 - 6.4-9.0 HA MET 68 - HG2 ARG 35 far 4 73 5 - 6.5-10.1 HA LEU 66 - HG2 ARG 35 far 0 98 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 10900 from cnoeabs.peaks (4.17, 1.08, 26.57 ppm; 5.22 A): 2 out of 5 assignments used, quality = 0.84: HA PHE 67 + QD2 LEU 26 OK 65 68 95 100 4.1-6.5 ~8408=66, 8128/8121=65...(15) HA LEU 64 + QD2 LEU 26 OK 56 100 85 66 4.6-6.5 11023/10919=31...(4) HA PHE 67 - HG2 ARG 35 poor 20 65 30 - 4.6-8.2 HA PHE 38 - HG2 ARG 35 far 0 99 0 - 8.1-9.8 HA PHE 38 - QD2 LEU 26 far 0 100 0 - 8.1-10.4 Violated in 2 structures by 0.02 A. Peak 10901 from cnoeabs.peaks (4.35, 1.08, 26.57 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 2.0-4.3 10818=82, 10902/2.1=82...(23) HA ASP 65 - HG2 ARG 35 far 0 99 0 - 6.2-10.4 HA TYR 70 - QD2 LEU 26 far 0 60 0 - 8.2-9.9 HB THR 18 - QD2 LEU 26 far 0 60 0 - 8.2-17.1 HA ASN 96 - QD2 LEU 26 far 0 78 0 - 9.5-12.4 Violated in 2 structures by 0.03 A. Peak 10902 from cnoeabs.peaks (4.35, 1.18, 24.43 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.94: HA ASP 65 + QD1 LEU 26 OK 94 100 95 99 1.9-4.4 10901/2.1=53...(21) HA3 GLY 77 - HG2 LYS 76 far 0 57 0 - 6.3-6.8 HA TYR 70 - HG2 LYS 76 far 0 34 0 - 7.9-10.3 HA TYR 70 - QD1 LEU 26 far 0 71 0 - 9.0-10.0 HA ASN 96 - QD1 LEU 26 far 0 68 0 - 9.2-13.5 Violated in 17 structures by 0.57 A. Peak 10903 from cnoeabs.peaks (3.03, 1.08, 26.57 ppm; 5.59 A): 5 out of 11 assignments used, quality = 1.00: HB2 PHE 67 + QD2 LEU 26 OK 95 96 100 99 3.2-5.8 6654/11233=60...(15) HB3 ASP 65 + QD2 LEU 26 OK 91 96 95 100 4.3-6.6 3.0/10901=94...(19) HD3 ARG 35 + HG2 ARG 35 OK 91 91 100 100 2.2-3.0 3.0=100 HB2 PHE 67 + HG2 ARG 35 OK 76 93 100 81 2.5-6.1 8115/8111=36...(14) HD3 ARG 35 + QD2 LEU 26 OK 35 93 55 68 2.8-8.6 3.8/597=21...(9) HE2 LYS 36 - HG2 ARG 35 poor 18 91 20 - 5.0-10.6 HE3 LYS 36 - HG2 ARG 35 poor 18 89 20 - 4.3-10.3 HB3 ASP 65 - HG2 ARG 35 far 5 93 5 - 6.2-11.4 HE2 LYS 34 - HG2 ARG 35 far 3 68 5 - 6.1-11.7 HE3 LYS 34 - HG2 ARG 35 far 0 57 0 - 7.0-10.6 HE3 LYS 36 - QD2 LEU 26 far 0 92 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10904 from cnoeabs.peaks (3.04, 1.18, 24.43 ppm; 5.72 A): 3 out of 6 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 26 OK 100 100 100 100 4.6-5.6 6654/8408=88...(16) HB3 ASP 65 + QD1 LEU 26 OK 95 100 95 100 3.8-6.7 3.0/10902=99...(18) HB2 TYR 27 + QD1 LEU 26 OK 43 78 65 84 5.5-7.4 3.9/274=37, ~8043=29...(10) HD3 ARG 35 - QD1 LEU 26 poor 11 78 30 47 5.1-9.5 8115/10907=18...(6) HE2 LYS 36 - QD1 LEU 26 far 0 78 0 - 9.1-12.5 HE3 LYS 36 - QD1 LEU 26 far 0 76 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10905 from cnoeabs.peaks (0.03, 1.64, 41.95 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HB3 LEU 26 OK 100 100 100 100 1.8-4.3 10915/3.0=85...(23) QD1 LEU 39 - HB3 LEU 64 far 0 52 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (0.93, 1.18, 24.43 ppm; 3.12 A): 2 out of 9 assignments used, quality = 0.98: QG2 VAL 63 + QD1 LEU 26 OK 97 100 100 97 1.8-4.0 8352/2.1=53, ~9870=29...(18) QD2 LEU 29 + QD1 LEU 26 OK 24 96 25 99 2.4-4.7 2.1/8075=62, 8074=46...(22) QG1 VAL 63 - QD1 LEU 26 far 8 83 10 - 3.1-5.8 QG1 VAL 53 - QD1 LEU 26 far 4 81 5 - 3.8-7.1 QG2 ILE 91 - HG2 LYS 76 far 0 57 0 - 4.0-6.5 HB2 LEU 64 - QD1 LEU 26 far 0 99 0 - 5.4-7.6 QG2 ILE 91 - QD1 LEU 26 far 0 100 0 - 8.1-9.4 HB2 LEU 108 - QD1 LEU 26 far 0 100 0 - 9.2-12.4 HB2 LEU 108 - HG2 LYS 76 far 0 57 0 - 9.4-12.7 Violated in 17 structures by 0.20 A. Peak 10907 from cnoeabs.peaks (0.03, 1.18, 24.43 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 39 + QD1 LEU 26 OK 100 100 100 100 1.8-3.8 8112=79, 10915/2.1=79...(31) Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (0.89, 1.08, 26.57 ppm; 3.07 A): 3 out of 12 assignments used, quality = 0.91: QD2 LEU 29 + QD2 LEU 26 OK 61 71 90 96 1.8-4.9 8074/2.1=33, ~8075=31...(21) QG1 VAL 63 + QD2 LEU 26 OK 53 89 65 93 3.1-6.3 9870/2.1=42...(17) QG2 ILE 56 + QD2 LEU 26 OK 49 73 70 96 2.2-4.5 3.1/10595=42, ~10584=18...(37) QD2 LEU 29 - HG2 ARG 35 far 7 68 10 - 2.3-7.3 QG1 VAL 53 - QD2 LEU 26 far 0 90 0 - 5.4-7.2 HB2 LEU 64 - QD2 LEU 26 far 0 60 0 - 5.6-7.0 QD1 LEU 97 - QD2 LEU 26 far 0 98 0 - 6.1-9.9 HB3 LEU 42 - QD2 LEU 26 far 0 81 0 - 6.1-8.3 QG2 ILE 56 - HG2 ARG 35 far 0 70 0 - 8.1-12.5 QG1 VAL 63 - HG2 ARG 35 far 0 86 0 - 8.4-11.6 QD1 ILE 101 - QD2 LEU 26 far 0 100 0 - 8.6-11.7 HB3 LEU 42 - HG2 ARG 35 far 0 78 0 - 8.7-11.4 Violated in 2 structures by 0.01 A. Peak 10909 from cnoeabs.peaks (0.95, 1.08, 26.57 ppm; 3.64 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 26 OK 94 95 100 100 1.8-4.2 8075/2.1=73, 8060/276=44...(29) HG3 ARG 35 + HG2 ARG 35 OK 93 93 100 100 1.8-1.8 1.8=100 QG2 VAL 63 + QD2 LEU 26 OK 77 78 100 98 2.0-4.5 2.1/10919=52...(20) QD1 LEU 29 + HG2 ARG 35 OK 44 92 65 73 3.0-6.2 11472/8111=15...(17) HG3 ARG 35 - QD2 LEU 26 far 10 96 10 - 3.6-8.2 HB2 LEU 64 - QD2 LEU 26 far 0 57 0 - 5.6-7.0 QG2 ILE 91 - QD2 LEU 26 far 0 78 0 - 7.8-9.4 QG2 VAL 63 - HG2 ARG 35 far 0 75 0 - 7.9-10.7 HB2 LEU 108 - QD2 LEU 26 far 0 83 0 - 9.2-11.6 QG2 THR 51 - QD2 LEU 26 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10910 from cnoeabs.peaks (0.66, 1.08, 26.57 ppm; 2.81 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 39 + QD2 LEU 26 OK 99 100 100 99 1.8-3.5 8121=61, 2.1/10574=36...(31) QD2 LEU 66 + QD2 LEU 26 OK 73 100 75 98 1.9-3.9 9862=37, 2.1/11466=36...(26) QD2 LEU 39 - HG2 ARG 35 far 0 99 0 - 4.3-6.7 QD2 LEU 66 - HG2 ARG 35 far 0 98 0 - 7.0-10.3 HB3 LEU 116 - QD2 LEU 26 far 0 93 0 - 7.5-9.6 Violated in 15 structures by 0.19 A. Peak 10911 from cnoeabs.peaks (0.58, 1.08, 26.57 ppm; 3.06 A): 2 out of 8 assignments used, quality = 0.94: QD1 ILE 56 + QD2 LEU 26 OK 91 92 100 99 2.0-3.7 10595=64, 11464/2.1=36...(40) QD1 LEU 66 + QD2 LEU 26 OK 39 99 40 98 3.3-4.4 2.1/11466=44...(24) QD1 ILE 58 - QD2 LEU 26 far 0 73 0 - 5.1-7.3 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 7.0-9.0 QG1 VAL 71 - HG2 ARG 35 far 0 99 0 - 7.2-10.4 QD1 ILE 56 - HG2 ARG 35 far 0 89 0 - 7.3-10.9 QD1 LEU 66 - HG2 ARG 35 far 0 98 0 - 8.3-11.2 QG1 VAL 71 - QD2 LEU 26 far 0 100 0 - 8.3-10.5 Violated in 14 structures by 0.09 A. Peak 10912 from cnoeabs.peaks (0.03, 1.08, 26.57 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + QD2 LEU 26 OK 99 100 100 99 1.7-3.3 2.1/8121=63...(30) QD1 LEU 39 + HG2 ARG 35 OK 66 98 70 96 2.0-5.0 8111=54, 857/2.9=21...(35) Violated in 0 structures by 0.00 A. Peak 10913 from cnoeabs.peaks (0.67, 1.18, 24.43 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 66 + QD1 LEU 26 OK 99 100 100 99 1.8-3.5 9862/2.1=54, 9863=53...(25) QD2 LEU 39 + QD1 LEU 26 OK 95 100 95 100 1.8-4.6 8121/2.1=72...(29) HB3 LEU 116 - QD1 LEU 26 far 0 99 0 - 7.7-8.9 QD1 ILE 83 - HG2 LYS 76 far 0 57 0 - 8.4-11.0 Violated in 1 structures by 0.00 A. Peak 10914 from cnoeabs.peaks (0.58, 1.18, 24.43 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 66 + QD1 LEU 26 OK 97 97 100 100 3.2-4.4 2.1/11467=67...(27) QD1 ILE 56 + QD1 LEU 26 OK 96 97 100 100 1.8-3.9 10595/2.1=79...(34) QD1 ILE 58 - QD1 LEU 26 far 0 63 0 - 5.1-7.0 QG1 VAL 71 - HG2 LYS 76 far 0 57 0 - 5.8-6.8 QG2 ILE 58 - QD1 LEU 26 far 0 99 0 - 7.0-8.8 QG1 VAL 71 - QD1 LEU 26 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 10915 from cnoeabs.peaks (0.03, 1.69, 26.81 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 39 + HG LEU 26 OK 100 100 100 100 1.8-4.4 8113=90, 10574/2.1=65...(26) Violated in 13 structures by 0.13 A. Peak 10917 from cnoeabs.peaks (2.15, 4.07, 57.19 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 29 + HA LEU 26 OK 98 98 100 100 1.9-4.2 9769=93, 2.1/8060=74...(21) HB2 GLN 25 + HA LEU 26 OK 74 90 90 92 3.7-5.6 2.9/227=20, 2.9/219=19...(24) HB2 GLN 133 - HA LEU 132 far 0 67 0 - 5.7-6.0 HB3 GLN 133 - HA LEU 132 far 0 68 0 - 5.7-6.0 HG2 GLU 81 - HA LEU 132 far 0 64 0 - 8.9-10.5 HG2 PRO 129 - HA LEU 132 far 0 42 0 - 9.0-9.4 HG LEU 29 - HA LYS 34 far 0 99 0 - 9.3-12.2 Violated in 1 structures by 0.00 A. Peak 10918 from cnoeabs.peaks (2.24, 4.07, 57.19 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.82: HG2 GLU 37 + HA LYS 34 OK 82 99 100 82 3.0-4.4 3.0/10766=34...(8) HB2 GLU 28 - HA LEU 26 far 0 76 0 - 5.9-7.5 HG2 GLU 28 - HA LEU 26 far 0 83 0 - 6.2-7.9 HG2 MET 113 - HA LEU 132 far 0 62 0 - 6.6-9.1 HG3 PRO 129 - HA LEU 132 far 0 42 0 - 8.2-8.6 Violated in 6 structures by 0.04 A. Peak 10919 from cnoeabs.peaks (1.99, 1.08, 26.57 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.90: HB VAL 63 + QD2 LEU 26 OK 90 100 90 100 4.2-6.9 ~8352=57, ~9870=56...(14) HB2 LYS 34 - HG2 ARG 35 far 6 57 10 - 5.0-7.3 HB2 GLU 37 - HG2 ARG 35 far 0 78 0 - 6.2-9.5 QE MET 59 - QD2 LEU 26 far 0 100 0 - 6.7-9.3 HB2 GLN 111 - QD2 LEU 26 far 0 100 0 - 7.1-9.5 HB3 GLU 37 - HG2 ARG 35 far 0 84 0 - 7.8-10.4 HB2 LYS 34 - QD2 LEU 26 far 0 60 0 - 8.6-11.0 HB2 GLU 37 - QD2 LEU 26 far 0 81 0 - 8.8-11.4 QE MET 11 - QD2 LEU 26 far 0 97 0 - 9.4-16.4 HB3 GLU 37 - QD2 LEU 26 far 0 87 0 - 9.6-12.3 Violated in 19 structures by 0.62 A. Peak 10926 from cnoeabs.peaks (8.27, 4.04, 58.58 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 25 + HA GLN 25 OK 100 100 100 100 2.7-2.8 2.9=100 H THR 18 - HA GLN 25 far 0 63 0 - 8.3-19.8 H LEU 64 - HA GLN 25 far 0 90 0 - 8.5-10.2 H ASP 32 - HA GLN 25 far 0 95 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (8.27, 2.17, 28.45 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: H GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.3 4.0=100 H LEU 64 - HB2 GLN 25 far 0 89 0 - 5.7-8.5 H ALA 105 - HB3 LYS 86 far 0 62 0 - 7.3-9.7 H THR 18 - HB2 GLN 25 far 0 60 0 - 7.7-17.0 Violated in 0 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (8.28, 2.10, 28.45 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: H GLN 25 + HB3 GLN 25 OK 99 99 100 100 2.1-3.5 4.0=100 H THR 18 - HB3 GLN 25 far 0 78 0 - 6.4-17.6 H LEU 64 - HB3 GLN 25 far 0 97 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 10929 from cnoeabs.peaks (8.29, 2.38, 33.89 ppm; 5.06 A): 2 out of 8 assignments used, quality = 0.98: H GLN 25 + HG2 GLN 25 OK 93 93 100 100 3.8-4.6 4.9=100 H GLN 25 + HG3 GLN 25 OK 67 67 100 100 2.9-4.7 4.9=100 H LEU 64 - HG2 GLN 25 poor 19 100 30 64 4.9-8.0 4.4/8361=43, 4.3/8360=35...(4) H LEU 64 - HG3 GLN 25 poor 18 77 40 59 5.4-7.5 4.3/8360=44, 4.4/8361=25 H THR 18 - HG2 GLN 25 far 0 93 0 - 6.5-17.8 H THR 18 - HG3 GLN 25 far 0 67 0 - 8.2-19.0 H ASP 32 - HG2 GLN 25 far 0 65 0 - 9.5-13.3 H ASP 32 - HG3 GLN 25 far 0 43 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 10930 from cnoeabs.peaks (8.29, 2.40, 33.89 ppm; 5.42 A): 4 out of 8 assignments used, quality = 0.99: H GLN 25 + HG3 GLN 25 OK 93 93 100 100 2.9-4.7 4.9=100 H GLN 25 + HG2 GLN 25 OK 70 70 100 100 3.8-4.6 4.9=100 H LEU 64 + HG3 GLN 25 OK 41 100 65 63 5.4-7.5 4.3/8360=45, 4.4/8361=31...(4) H LEU 64 + HG2 GLN 25 OK 24 80 45 66 4.9-8.0 4.4/8361=45, 4.3/8360=35...(4) H THR 18 - HG2 GLN 25 far 0 70 0 - 6.5-17.8 H THR 18 - HG3 GLN 25 far 0 93 0 - 8.2-19.0 H ASP 32 - HG2 GLN 25 far 0 46 0 - 9.5-13.3 H ASP 32 - HG3 GLN 25 far 0 65 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 10931 from cnoeabs.peaks (7.51, 2.40, 33.89 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 25 + HG3 GLN 25 OK 99 99 100 100 2.1-4.1 3.5=100 HE22 GLN 25 + HG2 GLN 25 OK 77 77 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 10932 from cnoeabs.peaks (6.89, 2.38, 33.89 ppm; 4.16 A): 2 out of 10 assignments used, quality = 1.00: HE21 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-4.1 3.5=100 HE21 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.4-4.1 3.5=100 H LEU 29 - HG2 GLN 25 far 9 89 10 - 4.9-8.1 H LEU 29 - HG3 GLN 25 far 6 62 10 - 4.3-7.7 HD2 HIS 14 - HG2 GLN 25 far 0 100 0 - 6.2-18.8 HZ PHE 23 - HG3 GLN 25 far 0 68 0 - 6.4-12.1 HE21 GLN 22 - HG2 GLN 25 far 0 99 0 - 6.6-13.0 HZ PHE 23 - HG2 GLN 25 far 0 94 0 - 6.8-11.9 HE21 GLN 22 - HG3 GLN 25 far 0 74 0 - 6.8-13.2 HD2 HIS 14 - HG3 GLN 25 far 0 76 0 - 7.8-19.3 Violated in 0 structures by 0.00 A. Peak 10937 from cnoeabs.peaks (0.92, 2.40, 33.89 ppm; 3.29 A): 6 out of 10 assignments used, quality = 1.00: QD2 LEU 29 + HG3 GLN 25 OK 94 100 100 94 2.0-4.2 8066=38, 8073/3.5=35...(19) QG2 VAL 63 + HG3 GLN 25 OK 94 99 95 99 2.3-4.3 9829/2.9=55, 8360=52...(29) QG1 VAL 63 + HG3 GLN 25 OK 89 95 95 99 1.9-4.6 9873/2.9=43, 2.1/8360=35...(24) QG1 VAL 63 + HG2 GLN 25 OK 71 72 100 99 1.8-3.8 9873/2.9=43, 8361=37...(22) QG2 VAL 63 + HG2 GLN 25 OK 58 78 75 99 1.9-4.8 9829/2.9=55, 9830/2.9=51...(28) QD2 LEU 29 + HG2 GLN 25 OK 49 79 65 94 2.1-5.4 10532=42, 8073/3.5=35...(16) HB2 LEU 64 - HG2 GLN 25 far 0 81 0 - 6.8-10.0 HB2 LEU 64 - HG3 GLN 25 far 0 100 0 - 7.0-9.9 QG1 VAL 53 - HG3 GLN 25 far 0 93 0 - 7.4-12.0 QG1 VAL 53 - HG2 GLN 25 far 0 70 0 - 7.8-12.1 Violated in 0 structures by 0.00 A. Peak 10938 from cnoeabs.peaks (0.93, 2.10, 28.45 ppm; 3.58 A): 3 out of 6 assignments used, quality = 0.98: QG2 VAL 63 + HB3 GLN 25 OK 85 100 85 100 3.1-5.7 9829=100, 9830/1.8=80...(27) QG1 VAL 63 + HB3 GLN 25 OK 83 83 100 100 1.9-3.8 2.1/9829=80, 9873/1.8=54...(23) QD2 LEU 29 + HB3 GLN 25 OK 35 96 40 92 3.8-6.0 8073/4.4=31, 8066/2.9=28...(16) QG1 VAL 53 - HG2 PRO 118 far 0 47 0 - 8.5-11.0 HB2 LEU 64 - HB3 GLN 25 far 0 99 0 - 8.9-11.7 QG1 VAL 53 - HB3 GLN 25 far 0 81 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10939 from cnoeabs.peaks (0.93, 2.17, 28.45 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 63 + HB2 GLN 25 OK 100 100 100 100 2.2-4.7 9829/1.8=96, 9830=77...(30) QD2 LEU 29 + HB2 GLN 25 OK 84 96 90 97 2.8-5.3 8073/4.4=41, 8066/2.9=35...(17) QG1 VAL 63 + HB2 GLN 25 OK 83 83 100 100 1.9-5.0 2.1/9830=68, ~9829=64...(25) HB2 LEU 64 - HB2 GLN 25 far 0 99 0 - 8.0-11.8 QG1 VAL 53 - HB2 GLN 25 far 0 81 0 - 8.4-11.6 HB2 LEU 108 - HB3 LYS 86 far 0 78 0 - 9.2-12.4 QG2 ILE 91 - HB3 LYS 86 far 0 78 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10940 from cnoeabs.peaks (0.93, 4.04, 58.58 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 29 + HA GLN 25 OK 88 96 95 96 3.3-4.7 10537=38, 8073/201=36...(16) QG1 VAL 63 + HA GLN 25 OK 78 83 95 99 4.0-5.4 9873/2.9=46, ~9829=37...(21) QG2 VAL 63 - HA GLN 25 far 5 100 5 - 4.7-6.2 Violated in 2 structures by 0.01 A. Peak 10945 from cnoeabs.peaks (2.70, 2.00, 16.64 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.62: HB3 ASP 13 + QE MET 11 OK 62 85 80 91 2.1-8.3 1.8/8007=69...(7) HB2 PHE 43 - QE MET 11 far 0 87 0 - 6.1-27.2 HB3 ASP 16 - QE MET 11 far 0 99 0 - 6.7-13.0 Violated in 10 structures by 0.61 A. Peak 10946 from cnoeabs.peaks (2.95, 2.00, 16.64 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.74: HE2 LYS 61 + QE MET 11 OK 54 92 70 84 1.9-20.0 10879/43=58...(7) HE3 LYS 61 + QE MET 11 OK 44 92 75 64 2.0-21.3 9858/10590=25...(6) HB2 HIS 14 - QE MET 11 far 4 71 5 - 5.3-10.3 HB2 TYR 115 - QE MET 11 far 0 100 0 - 8.9-24.0 Violated in 5 structures by 1.18 A. Peak 10947 from cnoeabs.peaks (6.97, 2.00, 16.64 ppm; 4.97 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 17 - QE MET 11 far 4 78 5 - 4.2-19.9 HD2 HIS 10 - QE MET 11 far 0 100 0 - 6.0-9.3 QE PHE 43 - QE MET 11 far 0 78 0 - 6.6-21.6 Violated in 19 structures by 1.82 A. Peak 10948 from cnoeabs.peaks (9.98, 1.92, 27.30 ppm; 5.60 A): 2 out of 2 assignments used, quality = 0.92: * HE1 TRP 17 + HG3 PRO 12 OK 75 100 75 100 3.1-19.3 8040/2.3=94, 8038/2.3=83...(9) HE1 TRP 17 + HG2 PRO 12 OK 70 100 70 100 3.5-19.2 8040/2.3=94, 8038/2.3=83...(9) Violated in 8 structures by 1.16 A. Peak 10949 from cnoeabs.peaks (9.98, 1.76, 31.89 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.85: * HE1 TRP 17 + HB2 PRO 12 OK 85 100 85 100 2.0-17.4 8038/1.8=85...(9) Violated in 5 structures by 1.21 A. Peak 10950 from cnoeabs.peaks (9.96, 4.33, 63.12 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.74: * HE1 TRP 17 + HA PRO 12 OK 74 83 90 100 2.4-19.1 8040/2.3=68, 8038/2.3=60...(10) Violated in 2 structures by 1.08 A. Peak 10951 from cnoeabs.peaks (4.33, 2.52, 40.83 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 12 + HB2 ASP 13 OK 98 98 100 100 4.5-5.1 6003/6011=92...(4) Violated in 16 structures by 0.12 A. Peak 10952 from cnoeabs.peaks (7.06, 2.52, 40.83 ppm; 5.64 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 17 - HB2 ASP 13 poor 10 99 40 25 3.3-16.6 10953/1.8=24 Violated in 15 structures by 2.56 A. Peak 10953 from cnoeabs.peaks (7.07, 2.68, 40.83 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.77: HD1 TRP 17 + HB3 ASP 16 OK 55 80 90 77 3.5-8.6 6049/4.6=76 HD1 TRP 17 + HB3 ASP 13 OK 48 97 50 99 3.9-17.4 10952/1.8=99, 6049/6045=2 QD TYR 70 - HB3 TYR 115 lone 8 82 75 14 5.7-8.5 4693/9858=12 H MET 68 - HB3 TYR 115 far 0 94 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 10956 from cnoeabs.peaks (7.87, 2.99, 30.32 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: H TRP 17 - HB3 HIS 14 far 6 60 10 - 2.6-10.7 H ARG 55 - HB3 HIS 14 far 0 65 0 - 8.9-19.2 Violated in 19 structures by 3.09 A. Peak 10957 from cnoeabs.peaks (7.88, 6.90, 119.60 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 10958 from cnoeabs.peaks (6.56, 3.75, 45.33 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 22 - HA2 GLY 15 far 0 93 0 - 7.4-19.6 HE22 GLN 22 - HA3 GLY 15 far 0 93 0 - 8.7-20.7 Violated in 20 structures by 7.36 A. Peak 10959 from cnoeabs.peaks (6.88, 3.75, 45.33 ppm; 6.80 A): 2 out of 12 assignments used, quality = 0.46: HZ PHE 23 + HA3 GLY 15 OK 31 100 50 62 3.4-17.7 9813/8285=28...(5) HZ PHE 23 + HA2 GLY 15 OK 22 100 40 56 4.7-17.0 9813/8285=28...(5) HE21 GLN 62 - HA2 GLY 15 far 12 80 15 - 6.7-16.8 HE21 GLN 25 - HA2 GLY 15 far 9 92 10 - 6.2-15.6 HE21 GLN 25 - HA3 GLY 15 far 5 92 5 - 7.7-16.9 HE21 GLN 62 - HA3 GLY 15 far 4 81 5 - 7.3-18.2 HE21 GLN 22 - HA2 GLY 15 far 4 78 5 - 7.0-20.9 HD2 HIS 14 - HA2 GLY 15 lone 2 85 85 3 5.9-8.1 HD2 HIS 14 - HA3 GLY 15 lone 2 85 75 3 6.3-8.0 HE21 GLN 22 - HA3 GLY 15 far 0 78 0 - 8.2-22.1 HE21 GLN 111 - HA3 GLY 15 far 0 99 0 - 8.8-19.4 HE21 GLN 111 - HA2 GLY 15 far 0 99 0 - 9.9-17.9 Violated in 12 structures by 2.56 A. Peak 10960 from cnoeabs.peaks (7.06, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.66: HD1 TRP 17 + HA3 GLY 15 OK 42 100 70 60 4.8-10.3 2.6/11246=41, ~11246=31 HD1 TRP 17 + HA2 GLY 15 OK 42 100 70 60 3.8-9.9 2.6/11246=38, ~11246=34 Violated in 5 structures by 0.27 A. Peak 10961 from cnoeabs.peaks (7.83, 2.55, 40.90 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: H TRP 17 + HB2 ASP 16 OK 99 99 100 100 2.8-4.7 4.6=100 H LEU 26 - HB2 ASP 16 far 0 100 0 - 7.0-17.9 H ARG 55 - HB2 ASP 16 far 0 97 0 - 7.3-17.4 H TYR 27 - HB2 ASP 16 far 0 97 0 - 8.2-20.5 Violated in 0 structures by 0.00 A. Peak 10963 from cnoeabs.peaks (3.92, 8.49, 33.14 ppm; 4.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 10966 from cnoeabs.peaks (6.98, 1.81, 32.13 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.23: HD2 HIS 10 + HB2 MET 11 OK 23 100 70 32 4.5-9.1 8098/1.8=31 HH2 TRP 17 - HB2 MET 11 far 13 89 15 - 6.9-26.0 QE PHE 43 - HB2 MET 11 far 0 89 0 - 9.6-26.6 Violated in 10 structures by 0.58 A. Peak 10967 from cnoeabs.peaks (8.21, 1.81, 32.13 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 10978 from cnoeabs.peaks (8.20, 3.05, 30.06 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.98: H MET 11 + HB2 HIS 10 OK 98 98 100 100 2.1-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 10979 from cnoeabs.peaks (8.20, 3.10, 30.06 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: H MET 11 + HB3 HIS 10 OK 100 100 100 100 1.9-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 10980 from cnoeabs.peaks (8.21, 4.61, 55.75 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.96: H MET 11 + HA HIS 10 OK 96 100 100 96 2.1-3.6 11245=91, 4.7/5=34, 4.7/6=33 Violated in 2 structures by 0.02 A. Peak 10986 from cnoeabs.peaks (6.65, 2.13, 32.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 10989 from cnoeabs.peaks (2.69, 4.09, 51.07 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD3 PRO 33 OK 100 100 100 100 4.0-4.9 4.8=98, 3.0/425=91...(22) Violated in 1 structures by 0.01 A. Peak 10990 from cnoeabs.peaks (2.89, 4.09, 51.07 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 32 + HD3 PRO 33 OK 100 100 100 100 4.0-4.9 4.8=100 HD2 ARG 35 + HD3 PRO 33 OK 23 85 50 53 5.6-9.8 8093/441=24...(6) Violated in 0 structures by 0.00 A. Peak 10991 from cnoeabs.peaks (2.69, 4.05, 51.07 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.7-4.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 10992 from cnoeabs.peaks (2.91, 4.05, 51.07 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.81: HB3 ASP 32 + HD2 PRO 33 OK 81 81 100 100 2.6-4.1 4.8=100 HD2 ARG 35 - HD2 PRO 33 poor 19 100 45 43 5.0-8.9 8093/433=23, 10990/1.8=8...(6) Violated in 0 structures by 0.00 A. Peak 10994 from cnoeabs.peaks (1.50, 2.10, 27.30 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.1-4.3 6166/6159=64, 11479=62...(25) HG2 LYS 34 + HG3 PRO 33 OK 90 90 100 100 3.9-5.9 11479/1.8=60, ~10523=51...(27) Violated in 0 structures by 0.00 A. Peak 10995 from cnoeabs.peaks (1.62, 2.10, 27.30 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.4-4.2 6167/6159=61...(28) HG3 LYS 34 + HG3 PRO 33 OK 75 89 85 100 4.1-5.7 10968/1.8=46, ~10523=45...(30) Violated in 0 structures by 0.00 A. Peak 10996 from cnoeabs.peaks (1.64, 2.09, 27.30 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 34 + HG3 PRO 33 OK 99 99 100 100 4.1-5.7 ~10523=47, 10968/1.8=47...(30) HG3 LYS 34 + HG2 PRO 33 OK 87 87 100 100 2.4-4.2 6167/6159=59...(28) Violated in 0 structures by 0.00 A. Peak 10997 from cnoeabs.peaks (1.50, 2.09, 27.30 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.98: HG2 LYS 34 + HG2 PRO 33 OK 89 89 100 100 2.1-4.3 11479=62, 6166/6159=54...(25) HG2 LYS 34 + HG3 PRO 33 OK 85 100 85 100 3.9-5.9 11479/1.8=54, ~10523=42...(27) Violated in 0 structures by 0.00 A. Peak 10998 from cnoeabs.peaks (6.55, 2.09, 32.16 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.72: QE TYR 117 + HB2 PRO 129 OK 72 72 100 100 3.2-5.0 9530/1.8=95, 9532/2.3=88...(6) HE22 GLN 22 - HB3 LYS 36 far 5 100 5 - 5.9-14.5 Violated in 0 structures by 0.00 A. Peak 10999 from cnoeabs.peaks (4.39, 3.01, 42.54 ppm; 4.16 A): 2 out of 2 assignments used, quality = 0.77: HA PRO 33 + HE3 LYS 36 OK 59 73 95 85 2.1-5.4 9790/3.0=31...(14) HA PRO 33 + HE2 LYS 36 OK 43 73 70 85 2.0-6.5 9790/3.0=31, ~10617=21...(14) Violated in 2 structures by 0.06 A. Peak 11000 from cnoeabs.peaks (6.98, 6.98, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 11001 from cnoeabs.peaks (3.06, 6.98, 119.60 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 10 + HD2 HIS 10 OK 99 99 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 11003 from cnoeabs.peaks (7.88, 3.10, 30.06 ppm; 5.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 11005 from cnoeabs.peaks (0.98, 3.90, 57.09 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.81: QG2 THR 51 + HA MET 46 OK 81 81 100 100 2.6-3.7 10661/8194=83...(16) QD2 LEU 116 - HA MET 46 poor 14 63 35 62 7.3-8.9 10232/1083=32...(5) QD1 LEU 116 - HA MET 46 far 0 98 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 11006 from cnoeabs.peaks (1.05, 2.72, 31.86 ppm; 5.92 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 3.7-5.2 10492/1085=98...(19) HG3 LYS 114 - HB3 MET 46 far 5 100 5 - 6.6-10.8 HB2 LEU 116 - HB3 MET 46 far 0 95 0 - 7.8-9.8 QD2 LEU 26 - HB3 MET 46 far 0 68 0 - 9.7-12.3 QG2 THR 110 - HB3 MET 46 far 0 87 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 11007 from cnoeabs.peaks (1.06, 3.22, 34.70 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 53 + HG3 MET 46 OK 99 99 100 100 3.5-4.6 10699/3.3=94...(24) HB2 LEU 116 - HG3 MET 46 far 0 73 0 - 7.7-10.8 HG3 LYS 114 - HG3 MET 46 far 0 99 0 - 8.0-12.1 QD2 LEU 26 - HG3 MET 46 far 0 92 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 11008 from cnoeabs.peaks (0.51, 3.22, 34.70 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 42 + HG3 MET 46 OK 98 98 100 100 2.1-4.0 10701/3.3=91...(16) Violated in 0 structures by 0.00 A. Peak 11009 from cnoeabs.peaks (1.78, 0.86, 17.79 ppm; 3.66 A): 1 out of 13 assignments used, quality = 0.99: HG2 PRO 57 + QG2 ILE 56 OK 99 99 100 99 3.0-4.0 11020=44, 2.3/8263=38...(29) HB3 MET 59 - QG2 ILE 101 poor 12 49 25 - 3.9-7.8 HB3 ARG 55 - QG2 ILE 56 far 0 100 0 - 5.2-6.9 HB3 MET 59 - QG2 ILE 56 far 0 100 0 - 5.2-8.3 HB3 ARG 145 - QG2 ILE 101 far 0 41 0 - 6.3-20.7 HG LEU 39 - QG2 ILE 56 far 0 100 0 - 7.2-9.8 HG LEU 95 - QG2 ILE 101 far 0 36 0 - 7.8-11.6 HB2 PRO 12 - QG2 ILE 56 far 0 87 0 - 8.0-16.6 HG2 PRO 57 - QG2 ILE 101 far 0 47 0 - 8.2-11.0 HB3 LYS 24 - QG2 ILE 56 far 0 83 0 - 8.7-11.0 HB3 ARG 35 - QG2 ILE 56 far 0 97 0 - 8.7-11.8 HG LEU 95 - QG2 ILE 56 far 0 85 0 - 9.2-10.9 HB2 PRO 12 - QG2 ILE 101 far 0 37 0 - 9.9-22.7 Violated in 12 structures by 0.16 A. Peak 11010 from cnoeabs.peaks (1.61, 0.86, 17.79 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.51: HB3 LEU 64 + QG2 ILE 56 OK 51 100 85 61 3.3-5.2 1830=27, 1843/1463=13...(10) HB2 LEU 97 - QG2 ILE 101 poor 12 47 25 - 3.4-6.7 HB3 LEU 26 - QG2 ILE 56 far 11 73 15 - 3.4-6.6 HG LEU 108 - QG2 ILE 101 far 0 48 0 - 4.6-6.4 HD2 LYS 61 - QG2 ILE 101 far 0 37 0 - 5.3-11.1 HB3 LEU 64 - QG2 ILE 101 far 0 48 0 - 6.6-9.6 HD3 LYS 61 - QG2 ILE 101 far 0 37 0 - 6.8-10.9 HD2 LYS 24 - QG2 ILE 56 far 0 89 0 - 7.6-11.8 HG LEU 108 - QG2 ILE 56 far 0 100 0 - 8.4-10.9 HB2 LEU 97 - QG2 ILE 56 far 0 99 0 - 8.5-11.9 HG3 ARG 144 - QG2 ILE 101 far 0 48 0 - 9.7-19.0 HD2 LYS 61 - QG2 ILE 56 far 0 87 0 - 10.0-13.4 Violated in 15 structures by 0.45 A. Peak 11011 from cnoeabs.peaks (1.78, 0.63, 25.34 ppm; 3.42 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 57 + QD2 LEU 64 OK 100 100 100 100 1.9-2.9 8267=81, 1.8/11012=64...(31) HB3 MET 59 + QD2 LEU 64 OK 73 100 80 91 3.0-5.7 3.0/8374=42...(24) HG LEU 95 - QD2 LEU 64 far 0 78 0 - 6.4-8.1 HB3 LEU 72 - QD2 LEU 64 far 0 63 0 - 8.2-8.8 HB3 ARG 55 - QD2 LEU 64 far 0 99 0 - 8.4-10.1 HG LEU 39 - QD2 LEU 64 far 0 99 0 - 9.0-9.6 HG LEU 72 - QD2 LEU 64 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 11012 from cnoeabs.peaks (1.52, 0.63, 25.34 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.99: HG3 PRO 57 + QD2 LEU 64 OK 99 99 100 100 1.8-3.7 1.8/8267=73...(31) HG2 ARG 55 - QD2 LEU 64 far 0 83 0 - 7.2-10.8 HG3 ARG 55 - QD2 LEU 64 far 0 78 0 - 8.2-11.0 HB2 LEU 29 - QD2 LEU 64 far 0 100 0 - 8.3-9.8 HB3 LEU 79 - QD2 LEU 64 far 0 68 0 - 9.1-11.2 Violated in 1 structures by 0.00 A. Peak 11013 from cnoeabs.peaks (1.97, 0.63, 25.34 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.57: QE MET 59 + QD2 LEU 64 OK 57 76 80 95 2.0-4.9 3.4/8374=41, 10409=35...(26) HB ILE 56 - QD2 LEU 64 far 0 97 0 - 6.0-7.5 HB VAL 63 - QD2 LEU 64 far 0 73 0 - 6.1-7.1 QE MET 113 - QD2 LEU 64 far 0 68 0 - 7.1-8.6 HB3 PRO 98 - QD2 LEU 64 far 0 92 0 - 8.8-13.3 Violated in 15 structures by 0.42 A. Peak 11014 from cnoeabs.peaks (1.88, 0.63, 25.34 ppm; 3.54 A): 2 out of 6 assignments used, quality = 0.95: HB3 GLN 111 + QD2 LEU 64 OK 93 95 100 99 2.4-3.5 3.0/8373=51, 3.0/8372=46...(18) HG LEU 69 + QD2 LEU 64 OK 21 71 30 99 4.2-4.8 2.1/8478=74...(14) HB3 LEU 69 - QD2 LEU 64 far 12 83 15 - 4.2-5.1 HB ILE 101 - QD2 LEU 64 far 0 90 0 - 7.6-10.2 QE MET 68 - QD2 LEU 64 far 0 78 0 - 7.7-8.3 HG13 ILE 83 - QD2 LEU 64 far 0 60 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 11015 from cnoeabs.peaks (0.99, 0.63, 25.34 ppm; 2.94 A): 2 out of 7 assignments used, quality = 0.83: QD2 LEU 69 + QD2 LEU 64 OK 78 81 100 97 1.8-2.3 8478=58, 2.1/11376=50...(19) QD1 LEU 116 + QD2 LEU 64 OK 23 100 30 77 3.4-4.4 10228/11376=34...(15) QD2 LEU 116 - QD2 LEU 64 far 0 83 0 - 4.7-6.1 QD1 LEU 29 - QD2 LEU 64 far 0 65 0 - 5.7-6.7 QG2 THR 51 - QD2 LEU 64 far 0 60 0 - 8.8-10.5 HB2 LEU 39 - QD2 LEU 64 far 0 99 0 - 9.0-10.4 HG3 ARG 35 - QD2 LEU 64 far 0 63 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 11016 from cnoeabs.peaks (1.77, 0.86, 22.38 ppm; 3.18 A): 1 out of 12 assignments used, quality = 0.44: HB3 MET 59 + QD2 LEU 97 OK 44 81 60 90 2.7-6.5 ~10109=21, 4.8/11006=21...(22) HG2 PRO 57 - QD1 LEU 64 poor 19 97 20 - 3.9-5.6 HG LEU 95 - QD2 LEU 97 poor 14 70 20 - 3.2-6.7 HB3 MET 59 - QD1 LEU 64 far 10 100 10 - 3.6-5.3 HG LEU 95 - QD1 LEU 64 far 9 92 10 - 4.0-5.5 HG2 PRO 57 - QD2 LEU 97 far 0 77 0 - 5.8-10.8 HB2 PRO 12 - QD2 LEU 97 far 0 72 0 - 6.1-21.4 HG LEU 72 - QD1 LEU 64 far 0 97 0 - 7.3-8.0 HG LEU 72 - QD2 LEU 97 far 0 76 0 - 7.8-10.1 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 7.9-8.6 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 8.7-11.3 HB2 PRO 12 - QD1 LEU 64 far 0 93 0 - 9.9-19.3 Violated in 19 structures by 0.91 A. Peak 11017 from cnoeabs.peaks (1.51, 0.86, 22.38 ppm; 3.86 A): 2 out of 12 assignments used, quality = 0.88: HG3 PRO 57 + QD1 LEU 64 OK 85 100 85 100 4.0-6.3 11012/2.1=69...(36) HG13 ILE 101 + QD2 LEU 97 OK 24 55 45 98 3.3-6.8 ~10179=44, 9138/9133=37...(23) HG3 PRO 57 - QD2 LEU 97 far 0 81 0 - 5.7-10.4 HG2 LYS 93 - QD2 LEU 97 far 0 72 0 - 5.9-8.9 HB2 LEU 29 - QD1 LEU 64 far 0 97 0 - 6.3-7.8 HB3 LEU 29 - QD1 LEU 64 far 0 68 0 - 6.5-8.4 HB3 LEU 29 - QD2 LEU 97 far 0 49 0 - 6.9-14.2 HB2 LEU 29 - QD2 LEU 97 far 0 76 0 - 7.8-12.7 HG13 ILE 101 - QD1 LEU 64 far 0 76 0 - 7.9-10.0 HG2 LYS 93 - QD1 LEU 64 far 0 93 0 - 9.4-11.5 HD3 LYS 114 - QD1 LEU 64 far 0 81 0 - 9.6-11.0 HD2 LYS 76 - QD1 LEU 64 far 0 87 0 - 9.8-12.6 Violated in 16 structures by 0.30 A. Peak 11018 from cnoeabs.peaks (1.76, 1.14, 27.00 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.87: HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 2.4-5.0 1.8/10628=89...(35) HB3 MET 59 + HG LEU 64 OK 31 92 35 97 4.6-7.5 10988/3.0=58, ~8374=41...(21) HG LEU 95 - HG LEU 64 far 0 100 0 - 6.9-8.5 HG LEU 39 - HG LEU 64 far 0 97 0 - 9.1-9.7 Violated in 4 structures by 0.04 A. Peak 11019 from cnoeabs.peaks (1.14, 1.78, 27.60 ppm; 6.73 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 64 + HG2 PRO 57 OK 100 100 100 100 2.4-5.0 2.1/8267=100...(35) QG2 THR 18 - HG2 PRO 57 far 0 100 0 - 8.0-19.8 QG2 THR 92 - HG2 PRO 57 far 0 87 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 11020 from cnoeabs.peaks (0.87, 1.78, 27.60 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 56 + HG2 PRO 57 OK 99 99 100 100 3.0-4.0 10621=99, 8263/2.3=44...(31) QD1 LEU 64 + HG2 PRO 57 OK 62 96 65 100 3.9-5.6 2.1/8267=81...(33) QD1 LEU 97 - HG2 PRO 57 far 0 98 0 - 5.0-11.3 QD2 LEU 97 - HG2 PRO 57 far 0 71 0 - 5.8-10.8 QG2 ILE 101 - HG2 PRO 57 far 0 97 0 - 8.2-11.0 QD1 ILE 101 - HG2 PRO 57 far 0 93 0 - 8.4-12.4 HB3 LEU 42 - HG2 PRO 57 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 11021 from cnoeabs.peaks (1.62, 2.38, 32.38 ppm; 6.19 A): 7 out of 15 assignments used, quality = 1.00: HB3 LEU 64 + HG2 MET 59 OK 99 99 100 100 2.8-6.8 3.1/8374=97, ~10988=76...(29) HB3 LEU 64 + HG3 MET 59 OK 98 98 100 100 4.1-7.1 ~8374=80, ~10988=76...(36) HG LEU 108 + HG2 MET 59 OK 92 92 100 100 3.5-6.9 ~10170=79, ~10408=42...(17) HG LEU 108 + HG3 MET 59 OK 90 90 100 100 4.0-6.8 ~10170=79, ~10408=42...(15) HB2 LEU 97 + HG3 MET 59 OK 87 87 100 100 3.2-5.9 ~10627=73, ~11016=72...(42) HB2 LEU 97 + HG2 MET 59 OK 84 89 95 100 2.4-7.4 ~10627=73, ~11016=72...(42) HB2 PRO 57 + HG2 MET 59 OK 28 65 90 48 4.7-7.4 1843/8374=35, ~1508=10...(4) HB2 PRO 57 - HG3 MET 59 poor 10 64 65 25 5.5-7.6 1843/10415=11, ~1508=10 HD2 LYS 61 - HG3 MET 59 far 6 58 10 - 6.5-11.8 HD3 LYS 61 - HG3 MET 59 far 3 58 5 - 6.5-11.6 HD2 LYS 61 - HG2 MET 59 far 0 60 0 - 7.7-12.2 HD3 LYS 61 - HG2 MET 59 far 0 60 0 - 8.1-11.9 HD3 LYS 93 - HG2 MET 59 far 0 63 0 - 9.1-14.6 HB2 LYS 114 - HG2 MET 59 far 0 63 0 - 9.9-14.3 HD3 LYS 93 - HG3 MET 59 far 0 61 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 11023 from cnoeabs.peaks (1.98, 4.17, 53.78 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.91: HB VAL 63 + HA LEU 64 OK 79 99 80 100 5.6-6.0 1797/3.0=81, 2.1/9831=59...(9) QE MET 59 + HA LEU 64 OK 59 99 65 92 3.8-6.5 10409/1841=69...(9) HB2 GLN 111 - HA LEU 64 far 0 92 0 - 6.5-8.6 HB ILE 56 - HA LEU 64 far 0 65 0 - 6.8-9.1 HB2 LYS 61 - HA LEU 64 far 0 71 0 - 9.3-10.9 Violated in 15 structures by 0.15 A. Peak 11026 from cnoeabs.peaks (-1.13, 0.93, 18.02 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 ILE 91 OK 100 100 100 100 3.5-3.8 11029/2989=78...(25) Violated in 0 structures by 0.00 A. Peak 11027 from cnoeabs.peaks (-1.12, 1.42, 27.10 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG12 ILE 91 OK 100 100 100 100 2.1-3.3 11029/2.1=95...(21) Violated in 0 structures by 0.00 A. Peak 11028 from cnoeabs.peaks (-1.12, 1.05, 27.10 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG13 ILE 91 OK 100 100 100 100 1.9-3.4 8809=97, 11029/2.1=88...(20) Violated in 0 structures by 0.00 A. Peak 11029 from cnoeabs.peaks (-1.12, 0.32, 10.52 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 ILE 91 OK 100 100 100 100 2.1-2.8 8812=84, 11036/8593=44...(28) Violated in 0 structures by 0.00 A. Peak 11030 from cnoeabs.peaks (0.12, 0.93, 18.02 ppm; 6.65 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QG2 ILE 91 OK 99 99 100 100 4.0-4.3 8586/3.3=98...(32) Violated in 0 structures by 0.00 A. Peak 11031 from cnoeabs.peaks (0.77, 1.42, 27.10 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.96: QG2 VAL 73 + HG12 ILE 91 OK 90 90 100 100 2.9-4.3 8593/2.1=69...(28) QD1 LEU 108 + HG12 ILE 91 OK 56 71 80 98 3.7-4.7 8959/7057=47...(23) QD1 LEU 72 - HG12 ILE 91 far 0 93 0 - 4.9-6.3 QD1 LEU 79 - HG12 ILE 91 far 0 97 0 - 5.2-9.0 QD2 LEU 95 - HG12 ILE 91 far 0 99 0 - 5.5-8.4 QD2 LEU 72 - HG12 ILE 91 far 0 97 0 - 5.9-6.5 QG2 THR 74 - HG12 ILE 91 far 0 96 0 - 7.9-9.1 QD1 ILE 136 - HG12 ILE 91 far 0 92 0 - 9.8-12.6 QD2 LEU 126 - HG12 ILE 91 far 0 85 0 - 9.9-13.5 Violated in 12 structures by 0.08 A. Peak 11032 from cnoeabs.peaks (0.77, 1.05, 27.10 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.93: QG2 VAL 73 + HG13 ILE 91 OK 86 90 95 100 2.4-4.5 8593/2.1=70...(29) QD1 LEU 108 + HG13 ILE 91 OK 52 71 75 97 3.7-4.8 8959/7058=47...(19) QD1 LEU 79 - HG13 ILE 91 far 0 97 0 - 5.0-7.8 QD1 LEU 72 - HG13 ILE 91 far 0 93 0 - 5.1-6.5 QD2 LEU 95 - HG13 ILE 91 far 0 99 0 - 5.3-8.3 QD2 LEU 72 - HG13 ILE 91 far 0 97 0 - 5.9-6.4 QG2 THR 74 - HG13 ILE 91 far 0 96 0 - 7.3-9.1 QD2 LEU 126 - HG13 ILE 91 far 0 85 0 - 9.0-12.6 QD1 ILE 136 - HG13 ILE 91 far 0 92 0 - 9.4-12.0 QG1 VAL 80 - HG13 ILE 91 far 0 71 0 - 9.9-11.3 Violated in 2 structures by 0.04 A. Peak 11033 from cnoeabs.peaks (0.10, 1.05, 27.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + HG13 ILE 91 OK 100 100 100 100 4.4-6.4 ~8593=100, 8586/2.1=100...(30) Violated in 0 structures by 0.00 A. Peak 11034 from cnoeabs.peaks (4.17, 3.19, 65.90 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: * HG1 THR 74 + HA VAL 73 OK 100 100 100 100 5.3-5.6 8610/3.6=94, 8572/3.0=85...(19) HA TRP 88 + HA VAL 73 OK 100 100 100 100 5.4-6.0 8930/8985=80...(13) HA LYS 76 + HA VAL 73 OK 27 90 30 100 5.8-6.3 3.0/6802=83, 2.9/2164=82...(15) HA GLU 120 - HA VAL 73 far 0 100 0 - 9.0-11.1 HA LEU 126 - HA VAL 73 far 0 85 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 11035 from cnoeabs.peaks (-1.12, 3.19, 65.90 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA VAL 73 OK 100 100 100 100 3.3-3.8 2.1/8804=97...(33) Violated in 0 structures by 0.00 A. Peak 11036 from cnoeabs.peaks (-1.12, 0.76, 23.82 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 VAL 73 OK 100 100 100 100 2.3-3.1 2.1/8594=72...(37) Violated in 0 structures by 0.00 A. Peak 11037 from cnoeabs.peaks (0.41, 3.40, 66.33 ppm; 6.16 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 82 + HA THR 74 OK 95 95 100 100 4.5-4.9 8585/8604=94...(9) QD2 LEU 132 - HA THR 74 far 0 97 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 11038 from cnoeabs.peaks (1.05, 3.19, 65.90 ppm; 6.26 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 91 + HA VAL 73 OK 100 100 100 100 3.2-5.1 2.1/8582=100...(37) HB2 LEU 116 - HA VAL 73 far 0 90 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 11039 from cnoeabs.peaks (1.37, 3.19, 65.90 ppm; 5.45 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 82 + HA VAL 73 OK 100 100 100 100 3.7-4.1 2.1/8583=100...(29) HD3 LYS 76 + HA VAL 73 OK 62 65 95 100 4.1-6.4 3.5/2164=80...(14) HB2 LEU 69 - HA VAL 73 far 0 97 0 - 6.5-8.2 HB2 ARG 109 - HA VAL 73 far 0 99 0 - 8.5-11.8 HG LEU 116 - HA VAL 73 far 0 60 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 11040 from cnoeabs.peaks (0.95, 3.19, 65.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.85: QG2 ILE 91 + HA VAL 73 OK 76 76 100 100 3.1-3.5 3.3/8582=100...(38) HB2 LEU 108 + HA VAL 73 OK 36 81 55 82 7.0-8.6 8811/11035=35...(8) Violated in 0 structures by 0.00 A. Peak 11041 from cnoeabs.peaks (3.72, 0.85, 16.44 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.91: HA ILE 136 + QG2 ILE 83 OK 91 92 100 99 2.2-3.4 9693/10017=56...(19) HA LEU 108 - QG2 ILE 83 far 0 100 0 - 8.3-9.6 HA THR 107 - QG2 ILE 83 far 0 97 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 11042 from cnoeabs.peaks (1.66, 0.85, 16.44 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.98: HG13 ILE 136 + QG2 ILE 83 OK 98 99 100 100 3.2-4.6 10023/2541=65...(19) HG2 ARG 140 - QG2 ILE 83 far 0 99 0 - 5.7-6.8 HG3 ARG 141 - QG2 ILE 83 far 0 81 0 - 7.6-10.6 HG2 ARG 89 - QG2 ILE 83 far 0 100 0 - 9.0-13.0 Violated in 9 structures by 0.10 A. Peak 11043 from cnoeabs.peaks (1.39, 0.85, 16.44 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.61: HB2 ARG 109 + QG2 ILE 83 OK 61 93 70 93 3.5-5.4 ~11118=27, 3.6/10027=23...(17) HG2 LYS 86 - QG2 ILE 83 far 0 100 0 - 5.2-6.7 HB VAL 82 - QG2 ILE 83 far 0 76 0 - 5.4-5.7 HG LEU 132 - QG2 ILE 83 far 0 89 0 - 5.6-6.9 HD2 LYS 114 - QG2 ILE 83 far 0 95 0 - 9.9-13.4 Violated in 12 structures by 0.60 A. Peak 11044 from cnoeabs.peaks (2.00, 0.88, 16.73 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.96: QE MET 113 + QG2 ILE 136 OK 96 96 100 100 2.9-4.4 9332=93, 9331/4617=82...(12) HB2 GLU 142 - QG2 ILE 136 far 0 83 0 - 7.8-9.4 QE MET 59 - QG2 ILE 136 far 0 92 0 - 8.9-10.1 HB2 GLN 111 - QG2 ILE 136 far 0 99 0 - 9.1-11.1 Violated in 6 structures by 0.09 A. Peak 11045 from cnoeabs.peaks (0.66, 1.99, 15.64 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.36: QD1 ILE 83 + QE MET 113 OK 36 89 45 89 2.5-4.8 10004/9329=55...(10) HB3 LEU 116 - QE MET 113 far 0 81 0 - 6.6-9.0 QD2 LEU 64 - QE MET 113 far 0 68 0 - 7.1-8.6 QD1 LEU 126 - QE MET 113 far 0 83 0 - 8.2-11.4 QD2 LEU 66 - QE MET 113 far 0 97 0 - 8.7-9.7 Violated in 14 structures by 0.73 A. Peak 11046 from cnoeabs.peaks (2.20, 2.00, 16.64 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.92: HB3 PRO 12 + QE MET 11 OK 92 93 100 99 3.8-4.8 3.0/8017=58, 3.0/8016=55...(18) HB2 MET 46 - QE MET 11 far 0 99 0 - 9.7-28.0 HB2 GLU 28 - QE MET 11 far 0 90 0 - 9.9-22.0 Violated in 16 structures by 0.24 A. Peak 11047 from cnoeabs.peaks (8.43, 4.33, 63.12 ppm; 4.35 A): 0 out of 2 assignments used, quality = 0.00: H GLY 15 - HA PRO 12 far 3 63 5 - 4.2-8.9 H LYS 61 - HA PRO 12 far 0 99 0 - 6.2-25.2 Violated in 19 structures by 2.40 A. Peak 11048 from cnoeabs.peaks (7.29, 1.76, 31.89 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.75: HZ2 TRP 17 + HB2 PRO 12 OK 75 99 75 100 2.0-18.8 9771/1.8=81...(11) Violated in 8 structures by 1.46 A. Peak 11049 from cnoeabs.peaks (7.28, 4.33, 63.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: HZ2 TRP 17 + HA PRO 12 OK 90 100 90 100 2.5-20.6 11048/2.3=92...(9) Violated in 2 structures by 0.99 A. Peak 11051 from cnoeabs.peaks (2.43, 1.92, 27.30 ppm; 4.18 A): 3 out of 9 assignments used, quality = 0.89: HG2 MET 11 + HG2 PRO 12 OK 61 94 65 100 3.2-7.3 8014/2.3=56, 3.9/8019=55...(29) HG2 MET 11 + HG3 PRO 12 OK 61 94 65 100 3.9-7.2 8014/2.3=56, ~8015=38...(29) HG2 GLN 47 + HG2 PRO 52 OK 25 84 35 84 4.2-7.0 ~10678=30, ~10475=28...(12) HG3 GLN 47 - HG2 PRO 52 far 8 84 10 - 4.5-7.2 HG2 MET 11 - HG2 PRO 52 far 0 75 0 - 5.4-35.3 QE MET 46 - HG2 PRO 52 far 0 78 0 - 6.0-7.2 HG3 GLN 25 - HG3 PRO 12 far 0 68 0 - 7.5-20.9 HG3 GLN 25 - HG2 PRO 12 far 0 68 0 - 7.5-19.5 HG3 GLU 131 - HG13 ILE 83 far 0 62 0 - 9.6-12.9 Violated in 6 structures by 0.13 A. Peak 11052 from cnoeabs.peaks (2.67, 4.33, 63.12 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.88: HB3 ASP 13 + HA PRO 12 OK 88 89 100 99 4.2-4.7 3.8/6003=79, 10280=68...(5) HB3 ASP 16 - HA PRO 12 far 0 60 0 - 6.0-11.8 Violated in 13 structures by 0.05 A. Peak 11054 from cnoeabs.peaks (7.87, 2.93, 30.32 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 11057 from cnoeabs.peaks (1.99, 2.99, 30.32 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 63 - HB3 HIS 14 far 5 100 5 - 5.1-12.6 QE MET 11 - HB3 HIS 14 lone 1 94 25 3 5.4-10.1 44/1668=2 HB3 MET 11 - HB3 HIS 14 far 0 65 0 - 9.4-13.0 QE MET 59 - HB3 HIS 14 far 0 100 0 - 9.8-16.7 Violated in 19 structures by 1.56 A. Peak 11058 from cnoeabs.peaks (8.44, 2.93, 30.32 ppm; 6.74 A): 2 out of 2 assignments used, quality = 0.87: H GLY 15 + HB2 HIS 14 OK 78 78 100 100 2.0-4.6 4.2=100 H LYS 61 + HB2 HIS 14 OK 42 95 55 79 5.5-16.6 10579/8287=51, ~9820=22...(6) Violated in 0 structures by 0.00 A. Peak 11060 from cnoeabs.peaks (6.90, 7.22, 119.63 ppm; 3.39 A): 0 out of 5 assignments used, quality = 0.00: HD2 HIS 14 - HE3 TRP 17 far 0 100 0 - 5.6-15.1 HZ PHE 23 - HE3 TRP 17 far 0 81 0 - 6.7-22.3 HE21 GLN 22 - HE3 TRP 17 far 0 100 0 - 9.0-21.9 HE21 GLN 111 - HE3 TRP 88 far 0 31 0 - 9.6-13.1 HE21 GLN 111 - HE3 TRP 17 far 0 90 0 - 9.8-24.0 Violated in 20 structures by 5.26 A. Peak 11061 from cnoeabs.peaks (4.16, 7.20, 120.15 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.97: HA TRP 88 + HE3 TRP 88 OK 97 97 100 100 2.0-2.8 2822=96, 8976/8998=61...(17) HA LYS 76 - HE3 TRP 88 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 11062 from cnoeabs.peaks (2.38, 7.20, 120.15 ppm; 5.42 A): 1 out of 5 assignments used, quality = 0.99: HB ILE 91 + HE3 TRP 88 OK 99 99 100 100 2.0-3.2 2.1/8998=98, 3.2/8993=85...(21) HG3 MET 11 - HE3 TRP 17 far 2 39 5 - 6.3-20.9 HG3 MET 59 - HE3 TRP 88 far 0 99 0 - 7.9-11.0 HG2 MET 59 - HE3 TRP 88 far 0 100 0 - 8.1-10.8 HG2 GLN 25 - HE3 TRP 17 far 0 38 0 - 9.1-22.8 Violated in 0 structures by 0.00 A. Peak 11063 from cnoeabs.peaks (1.16, 7.20, 120.15 ppm; 5.21 A): 4 out of 7 assignments used, quality = 1.00: QG2 THR 92 + HE3 TRP 88 OK 99 99 100 100 3.4-4.1 10086=78, 7076/9004=73...(15) QD1 LEU 69 + HE3 TRP 88 OK 99 99 100 100 3.4-4.0 8458/2.5=93...(13) HB3 LEU 108 + HE3 TRP 88 OK 68 68 100 100 2.7-3.8 3.2/10226=82...(15) HB2 LEU 72 + HE3 TRP 88 OK 37 99 40 92 5.8-7.2 8536/8998=62...(6) QG2 THR 18 - HE3 TRP 17 poor 19 27 70 - 3.4-8.7 HG2 LYS 76 - HE3 TRP 88 far 0 100 0 - 6.9-10.3 HG LEU 64 - HE3 TRP 88 far 0 78 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 11064 from cnoeabs.peaks (0.76, 7.20, 120.15 ppm; 4.65 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HE3 TRP 88 OK 100 100 100 100 3.3-3.9 8555/2.5=88...(17) QD1 LEU 108 + HE3 TRP 88 OK 97 97 100 100 2.1-3.0 2.1/10226=84...(26) QD2 LEU 108 + HE3 TRP 88 OK 65 65 100 100 2.9-5.3 2.1/9914=68, 10226=52...(22) QD1 LEU 79 + HE3 TRP 88 OK 58 73 85 93 5.0-7.8 9935/2.5=48, 8721/4.3=41...(8) QD2 LEU 95 - HE3 TRP 88 far 0 83 0 - 5.6-8.4 QD1 LEU 72 - HE3 TRP 88 far 0 100 0 - 6.1-8.5 QD2 LEU 72 - HE3 TRP 88 far 0 100 0 - 7.0-7.7 QG2 THR 74 - HE3 TRP 88 far 0 68 0 - 8.6-9.2 QD1 ILE 136 - HE3 TRP 88 far 0 100 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 11065 from cnoeabs.peaks (0.92, 7.20, 120.15 ppm; 4.83 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 91 + HE3 TRP 88 OK 99 99 100 100 2.8-3.6 8998=97, 8999/2.5=90...(19) HB2 LEU 108 + HE3 TRP 88 OK 98 99 100 100 2.7-3.7 3.2/10226=74...(16) QG1 VAL 63 - HE3 TRP 17 far 0 33 0 - 6.8-15.7 HB2 LEU 64 - HE3 TRP 88 far 0 100 0 - 8.4-9.6 QG2 VAL 63 - HE3 TRP 17 far 0 38 0 - 8.9-16.1 QG2 VAL 80 - HE3 TRP 88 far 0 65 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 11066 from cnoeabs.peaks (1.07, 7.20, 120.15 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.68: HG13 ILE 91 + HE3 TRP 88 OK 68 68 100 100 2.0-3.1 2.1/8993=99, 3.2/8998=95...(18) Violated in 0 structures by 0.00 A. Peak 11067 from cnoeabs.peaks (1.16, 6.53, 121.14 ppm; 5.69 A): 3 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HZ3 TRP 88 OK 99 100 100 99 4.9-5.6 10086/2.5=84...(8) QD1 LEU 69 + HZ3 TRP 88 OK 97 97 100 100 2.7-3.6 8458=95, 9888/2.4=89...(11) HB2 LEU 72 + HZ3 TRP 88 OK 76 97 85 91 5.7-7.6 8536/8999=69...(4) HG2 LYS 76 - HZ3 TRP 88 far 0 99 0 - 7.1-10.9 HG LEU 64 - HZ3 TRP 88 far 0 87 0 - 7.8-9.2 QD1 LEU 26 - HZ3 TRP 88 far 0 76 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 11068 from cnoeabs.peaks (7.21, 7.00, 124.28 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 11069 from cnoeabs.peaks (7.45, 1.97, 31.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.96: H LEU 126 + HB3 ARG 124 OK 96 96 100 100 2.3-3.7 11083/1.8=93...(13) Violated in 0 structures by 0.00 A. Peak 11070 from cnoeabs.peaks (0.78, 1.66, 26.40 ppm; 3.53 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 126 + HG2 ARG 124 OK 99 99 100 100 2.3-4.4 2.1/11071=54...(37) QG2 THR 74 + HG2 ARG 124 OK 80 100 95 84 1.9-4.5 10677/1.8=25...(11) QG2 VAL 73 - HG2 ARG 124 far 0 63 0 - 7.3-10.0 QD1 LEU 79 - HG2 ARG 124 far 0 100 0 - 7.4-10.5 QD2 LEU 72 - HG2 ARG 124 far 0 78 0 - 9.4-12.2 QD1 LEU 72 - HG2 ARG 124 far 0 68 0 - 9.6-13.4 QG1 VAL 80 - HG2 ARG 124 far 0 95 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 11071 from cnoeabs.peaks (0.64, 1.66, 26.40 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HG2 ARG 124 OK 100 100 100 100 2.2-3.3 11072/1.8=75...(40) QD2 LEU 79 - HG2 ARG 124 far 0 83 0 - 6.5-9.9 QD2 LEU 39 - HG2 ARG 124 far 0 63 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 11072 from cnoeabs.peaks (0.64, 1.58, 26.40 ppm; 4.08 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 3.5-4.5 10257/1.8=83...(38) QD2 LEU 79 - HG3 ARG 109 poor 17 48 35 - 3.8-7.3 QD2 LEU 79 - HG2 ARG 109 poor 11 33 35 - 3.4-6.3 QD2 LEU 64 - HG3 ARG 109 far 0 66 0 - 7.4-10.1 QD2 LEU 79 - HG3 ARG 124 far 0 76 0 - 7.7-10.3 QD2 LEU 64 - HG2 ARG 109 far 0 47 0 - 7.9-9.6 QD1 LEU 126 - HG3 ARG 109 far 0 71 0 - 8.8-13.3 QD2 LEU 39 - HG3 ARG 124 far 0 71 0 - 9.1-11.9 QD1 LEU 126 - HG2 ARG 109 far 0 51 0 - 9.1-13.2 Violated in 11 structures by 0.10 A. Peak 11073 from cnoeabs.peaks (0.80, 1.58, 26.40 ppm; 3.70 A): 4 out of 14 assignments used, quality = 0.96: QD2 LEU 126 + HG3 ARG 124 OK 75 99 75 100 3.6-5.5 2.1/11072=60...(38) QG2 THR 74 + HG3 ARG 124 OK 62 95 75 87 2.7-5.1 11070/1.8=31...(12) QD1 LEU 79 + HG3 ARG 109 OK 38 61 75 83 2.5-5.3 2400/1.8=25, 9271/3.9=22...(18) QD1 LEU 79 + HG2 ARG 109 OK 37 43 95 91 2.6-4.8 9941/8807=37...(25) QG1 VAL 80 - HG3 ARG 109 far 0 73 0 - 6.8-10.0 QG1 VAL 80 - HG2 ARG 109 far 0 52 0 - 6.9-9.0 QD1 LEU 79 - HG3 ARG 124 far 0 92 0 - 8.6-11.1 QD1 LEU 95 - HG2 ARG 109 far 0 37 0 - 9.1-12.1 QG2 THR 74 - HG3 ARG 109 far 0 64 0 - 9.2-11.8 QD1 LEU 95 - HG3 ARG 109 far 0 53 0 - 9.3-12.0 QG2 THR 74 - HG2 ARG 109 far 0 45 0 - 9.5-11.6 QD2 LEU 95 - HG2 ARG 109 far 0 38 0 - 9.7-13.7 QD2 LEU 126 - HG2 ARG 109 far 0 50 0 - 9.7-14.4 QD2 LEU 95 - HG3 ARG 109 far 0 55 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 11074 from cnoeabs.peaks (1.46, 3.30, 41.21 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.77: HG LEU 126 + HD2 ARG 124 OK 65 100 65 100 2.2-7.4 2.1/10254=87...(30) HB3 LYS 123 + HD2 ARG 124 OK 34 99 50 69 2.0-7.8 7543/7555=40...(4) Violated in 4 structures by 0.03 A. Peak 11075 from cnoeabs.peaks (1.47, 3.22, 41.21 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.96: HG LEU 126 + HD3 ARG 124 OK 95 100 95 100 2.2-6.2 2.1/10255=91, ~10254=72...(28) HB3 LYS 123 + HD3 ARG 124 OK 20 89 25 92 3.6-7.9 ~10678=73, 7543/6.2=39...(4) Violated in 4 structures by 0.04 A. Peak 11076 from cnoeabs.peaks (4.25, 1.84, 41.41 ppm; 6.03 A): 1 out of 2 assignments used, quality = 0.71: HA3 GLY 78 + HB3 LEU 126 OK 71 71 100 100 2.4-5.0 10680/1.8=91, ~10256=83...(19) HA PRO 118 - HB3 LEU 126 far 0 68 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 11077 from cnoeabs.peaks (4.26, 1.57, 41.41 ppm; 5.94 A): 1 out of 5 assignments used, quality = 0.83: HA3 GLY 78 + HB2 LEU 126 OK 83 83 100 100 2.5-5.4 10253/3.1=86, ~10256=81...(18) HA3 GLY 78 - HB3 LEU 79 poor 10 34 100 30 4.6-6.1 8712/8591=22, 8710/3.1=4 HA PRO 118 - HB3 LEU 79 far 0 33 0 - 7.7-10.0 HA PRO 118 - HB2 LEU 126 far 0 81 0 - 9.1-12.9 HA ALA 135 - HB3 LEU 79 far 0 48 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 11078 from cnoeabs.peaks (3.32, 0.64, 24.26 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.92: HD2 ARG 124 + QD1 LEU 126 OK 92 92 100 100 2.0-5.6 1.8/10255=92...(26) HD3 ARG 109 - QD1 LEU 126 far 0 96 0 - 10.0-13.8 Violated in 4 structures by 0.09 A. Peak 11079 from cnoeabs.peaks (3.19, 0.64, 24.26 ppm; 5.68 A): 2 out of 3 assignments used, quality = 0.93: HA VAL 73 + QD1 LEU 126 OK 80 100 80 100 5.7-7.2 3.2/10249=92...(10) HD3 ARG 124 + QD1 LEU 126 OK 65 65 100 100 2.0-5.1 1.8/10254=100...(24) HB3 TYR 117 - QD1 LEU 126 far 0 63 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 11081 from cnoeabs.peaks (1.97, 1.46, 27.00 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 1.9-4.7 9495/2.1=81, ~9482=44...(39) HB3 GLU 75 - HG LEU 126 far 0 100 0 - 8.4-11.8 Violated in 6 structures by 0.12 A. Peak 11085 from cnoeabs.peaks (7.85, 4.73, 54.64 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.98: H TYR 119 + HA LEU 116 OK 98 100 100 98 3.6-4.2 9419/3.9=86...(7) Violated in 0 structures by 0.00 A. Peak 11086 from cnoeabs.peaks (0.53, 1.04, 44.17 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 42 + HB2 LEU 116 OK 93 93 100 100 3.4-5.7 9391/3.2=100, ~8156=99...(22) Violated in 0 structures by 0.00 A. Peak 11087 from cnoeabs.peaks (6.32, 1.01, 24.27 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.74: QD TYR 119 + QD2 LEU 116 OK 74 100 75 99 3.8-5.3 8160/8143=59...(13) Violated in 13 structures by 0.43 A. Peak 11089 from cnoeabs.peaks (1.73, 1.01, 24.27 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 116 OK 100 100 100 100 1.9-4.8 2.9/11090=77, ~9393=70...(29) HB3 LEU 95 - QD2 LEU 116 far 0 71 0 - 8.5-11.2 HB2 ARG 49 - QD2 LEU 116 far 0 95 0 - 9.1-10.9 Violated in 1 structures by 0.00 A. Peak 11090 from cnoeabs.peaks (1.56, 1.01, 24.27 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 66 + QD2 LEU 116 OK 99 99 100 100 3.0-4.5 ~10690=50, 2.9/11089=49...(32) HG3 ARG 124 - QD2 LEU 116 far 0 95 0 - 6.3-10.2 HB3 LEU 79 - QD2 LEU 116 far 0 93 0 - 7.9-8.9 HG3 ARG 55 - QD2 LEU 116 far 0 87 0 - 8.5-14.6 HG2 ARG 109 - QD2 LEU 116 far 0 100 0 - 9.4-11.8 HG2 ARG 55 - QD2 LEU 116 far 0 83 0 - 9.7-14.1 HB2 LEU 126 - QD2 LEU 116 far 0 100 0 - 9.9-13.1 Violated in 2 structures by 0.04 A. Peak 11091 from cnoeabs.peaks (3.24, 0.99, 27.97 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.90: HB2 TYR 112 + QD1 LEU 116 OK 90 90 100 100 3.2-5.1 2.7/9398=96...(27) HB3 TYR 117 - QD1 LEU 116 far 13 85 15 - 6.0-7.9 HG3 MET 46 - QD1 LEU 116 far 0 78 0 - 7.2-9.6 HD3 ARG 124 - QD1 LEU 116 far 0 83 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 11092 from cnoeabs.peaks (0.24, 1.01, 24.27 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 71 - QD2 LEU 116 poor 20 100 20 - 5.2-7.0 Violated in 20 structures by 1.40 A. Peak 11093 from cnoeabs.peaks (2.77, 1.01, 24.27 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.95: HB3 TYR 119 + QD2 LEU 116 OK 95 96 100 99 3.7-5.2 2.7/11087=76...(13) HB3 PHE 43 - QD2 LEU 116 far 0 73 0 - 6.9-7.9 HB3 ASP 41 - QD2 LEU 116 far 0 60 0 - 7.3-8.2 HG3 MET 113 - QD2 LEU 116 far 0 81 0 - 7.5-10.4 HG3 GLN 111 - QD2 LEU 116 far 0 97 0 - 7.9-9.9 HB2 ASP 41 - QD2 LEU 116 far 0 100 0 - 8.0-9.4 HE2 LYS 114 - QD2 LEU 116 far 0 97 0 - 8.0-9.8 HB3 ASP 40 - QD2 LEU 116 far 0 90 0 - 8.7-9.6 Violated in 8 structures by 0.15 A. Peak 11094 from cnoeabs.peaks (2.42, 1.40, 26.69 ppm; 5.75 A): 4 out of 9 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 100 100 100 100 4.5-6.3 10701/11029=79...(11) HB3 PRO 118 + HG2 ARG 49 OK 72 72 100 100 4.4-6.4 ~11511=67, ~10983=62...(25) QE MET 46 + HG2 ARG 49 OK 69 72 95 100 4.2-6.7 10491=100, 10693/3.0=80...(8) HG2 MET 46 + HG2 ARG 49 OK 37 38 100 98 4.1-6.5 3.3/10491=88...(7) HG3 GLN 47 - HG2 ARG 49 poor 14 68 50 42 6.0-7.3 8190/6476=35...(3) HG2 GLN 47 - HG2 ARG 49 far 10 68 15 - 5.6-8.6 HG2 MET 46 - HG LEU 116 far 3 63 5 - 5.7-10.3 HB3 PRO 118 - HG LEU 116 far 0 100 0 - 9.5-10.4 HB ILE 91 - HG LEU 116 far 0 60 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 11095 from cnoeabs.peaks (2.70, 1.40, 26.69 ppm; 6.19 A): 3 out of 10 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 99 99 100 100 2.3-4.2 9377/2.1=100...(25) HB3 TYR 70 + HG LEU 116 OK 57 57 100 100 4.5-6.0 ~9373=88, ~9373=87...(17) HB3 MET 46 + HG2 ARG 49 OK 49 49 100 100 3.2-5.2 4.2/10491=85, ~9802=76...(18) HB3 MET 46 - HG LEU 116 far 4 78 5 - 7.0-9.0 HB3 TYR 115 - HG2 ARG 49 far 0 69 0 - 8.0-11.1 HB3 GLU 120 - HG LEU 116 far 0 65 0 - 8.0-10.5 HB2 PHE 43 - HG LEU 116 far 0 96 0 - 9.1-11.3 HB2 PHE 38 - HG LEU 116 far 0 57 0 - 9.2-11.8 HB2 PHE 43 - HG2 ARG 49 far 0 65 0 - 9.5-10.5 HB3 CYS 121 - HG2 ARG 49 far 0 66 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 11096 from cnoeabs.peaks (2.97, 1.40, 26.69 ppm; 5.57 A): 1 out of 6 assignments used, quality = 0.90: HB2 TYR 115 + HG LEU 116 OK 90 90 100 100 2.3-5.0 10224/2.1=90, ~9377=82...(24) HE2 LYS 48 - HG2 ARG 49 poor 15 59 25 - 4.1-9.5 HE3 LYS 48 - HG2 ARG 49 poor 13 53 25 - 3.9-9.8 HB2 TYR 115 - HG2 ARG 49 far 0 59 0 - 7.9-11.2 HB3 PHE 67 - HG LEU 116 far 0 92 0 - 8.1-10.0 HA VAL 71 - HG LEU 116 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 11097 from cnoeabs.peaks (0.36, 3.08, 61.73 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HG2 LYS 123 + HA TYR 119 OK 92 92 100 100 3.8-5.6 1.8/11098=85...(17) Violated in 0 structures by 0.00 A. Peak 11098 from cnoeabs.peaks (0.40, 3.08, 61.73 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: HG3 LYS 123 + HA TYR 119 OK 96 96 100 100 2.2-4.1 1.8/11097=85...(18) QD2 LEU 132 - HA TYR 119 far 0 99 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 11099 from cnoeabs.peaks (4.75, 2.90, 38.04 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HA TYR 117 + HB2 TYR 119 OK 92 100 100 92 5.1-6.5 8158/11106=71...(8) HA LEU 116 + HB2 TYR 119 OK 75 76 100 99 2.6-4.9 4.0/11102=64...(9) Violated in 0 structures by 0.00 A. Peak 11100 from cnoeabs.peaks (4.74, 2.78, 38.04 ppm; 6.16 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 116 + HB3 TYR 119 OK 93 95 100 99 2.6-4.9 3.9/11093=81...(7) HA TYR 117 + HB3 TYR 119 OK 84 99 100 85 5.4-6.8 8158/8148=57...(4) HA SER 127 - HB3 ASN 84 far 0 76 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 11101 from cnoeabs.peaks (1.47, 2.90, 38.04 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.58: HB3 LYS 123 + HB2 TYR 119 OK 58 73 80 99 5.5-8.6 ~11607=60, ~10704=53...(11) HB3 LEU 66 - HB2 TYR 119 far 7 73 10 - 7.2-9.8 HG LEU 126 - HB2 TYR 119 far 0 96 0 - 7.8-11.5 HG2 LYS 48 - HB2 TYR 119 far 0 65 0 - 8.5-15.7 Violated in 13 structures by 0.48 A. Peak 11102 from cnoeabs.peaks (0.97, 2.90, 38.04 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 116 + HB2 TYR 119 OK 92 92 100 100 5.2-7.5 ~11093=95, ~11087=91...(11) QG2 THR 51 - HB2 TYR 119 lone 5 92 35 14 6.3-9.7 10648/1948=9, 1318/11099=3 HB2 LEU 39 - HB2 TYR 119 far 0 99 0 - 9.3-11.9 Violated in 5 structures by 0.09 A. Peak 11103 from cnoeabs.peaks (0.66, 2.90, 38.04 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.93: HB3 LEU 116 + HB2 TYR 119 OK 80 80 100 100 3.4-7.2 ~11093=85, ~11087=79...(11) QD2 LEU 39 + HB2 TYR 119 OK 66 97 80 84 6.8-8.0 11439/11106=65...(6) QD2 LEU 66 - HB2 TYR 119 poor 17 96 30 58 6.7-9.9 ~10790=21, 3889/11102=18...(6) QD1 LEU 126 - HB2 TYR 119 lone 2 83 50 5 6.4-9.8 ~11107=2 QD1 ILE 83 - HB2 TYR 119 far 0 89 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 11104 from cnoeabs.peaks (1.52, 2.78, 38.04 ppm; 5.53 A): 4 out of 8 assignments used, quality = 1.00: QB ALA 135 + HB3 ASN 84 OK 99 99 100 100 3.4-4.8 8848/6939=94...(13) HG3 LYS 85 + HB3 ASN 84 OK 99 99 100 100 3.8-5.7 8864/1.8=95, 6962/4.7=80...(11) HB2 GLU 122 + HB3 TYR 119 OK 72 90 80 99 4.6-6.9 4064/3.0=73, ~4072=58...(11) HB2 LYS 123 + HB3 TYR 119 OK 62 98 65 96 3.7-7.9 ~11101=47, ~11607=40...(11) HB3 LEU 79 - HB3 ASN 84 far 0 69 0 - 8.4-11.4 HB3 LEU 79 - HB3 TYR 119 far 0 71 0 - 8.6-10.5 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.2-11.7 HD2 LYS 76 - HB3 ASN 84 far 0 98 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 11105 from cnoeabs.peaks (0.52, 2.78, 38.04 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HB3 TYR 119 OK 100 100 100 100 2.1-4.5 8149/1.8=99, 8160/2.7=97...(16) Violated in 0 structures by 0.00 A. Peak 11106 from cnoeabs.peaks (0.52, 2.90, 38.04 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HB2 TYR 119 OK 100 100 100 100 2.3-4.1 8148/1.8=94, 8149=91...(19) Violated in 0 structures by 0.00 A. Peak 11107 from cnoeabs.peaks (0.81, 2.78, 38.04 ppm; 6.57 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 80 + HB3 ASN 84 OK 96 96 100 100 3.2-5.1 8847/3.5=97, 8765/3.5=96...(7) HG LEU 42 + HB3 TYR 119 OK 93 98 95 100 5.0-7.8 2.1/11105=96, ~8149=94...(17) QG2 THR 74 + HB3 TYR 119 OK 28 76 90 41 5.4-7.7 9438/4.4=36, 9450/2568=5 QD1 LEU 79 - HB3 ASN 84 far 10 69 15 - 7.3-9.2 QD2 LEU 126 - HB3 TYR 119 poor 7 90 30 26 5.2-10.8 9438/4.4=21, 9450/2568=3 QD1 LEU 79 - HB3 TYR 119 far 0 71 0 - 8.3-9.6 QD2 LEU 126 - HB3 ASN 84 far 0 88 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 11108 from cnoeabs.peaks (9.07, 2.90, 38.04 ppm; 5.63 A): 1 out of 1 assignment used, quality = 0.85: H GLU 120 + HB2 TYR 119 OK 85 85 100 100 2.4-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 11109 from cnoeabs.peaks (9.04, 2.78, 38.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: H GLU 120 + HB3 TYR 119 OK 98 98 100 100 2.7-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 11110 from cnoeabs.peaks (4.74, 3.08, 61.73 ppm; 6.16 A): 2 out of 2 assignments used, quality = 0.98: HA LEU 116 + HA TYR 119 OK 95 99 100 96 5.4-6.4 11085/2.8=73...(7) HA TYR 117 + HA TYR 119 OK 59 95 75 84 6.7-7.2 8158/8150=60...(4) Violated in 0 structures by 0.00 A. Peak 11113 from cnoeabs.peaks (0.66, 2.95, 41.04 ppm; 5.00 A): 3 out of 5 assignments used, quality = 0.98: QD2 LEU 66 + HB2 TYR 115 OK 96 96 100 100 2.6-5.2 8403=93, 2.1/9860=85...(28) QD2 LEU 39 + HB2 TYR 115 OK 40 97 60 68 5.0-6.6 8122/11599=33...(6) HB3 LEU 116 + HB2 TYR 115 OK 35 78 45 100 4.7-6.6 3.2/10290=70...(22) QD2 LEU 64 - HB2 TYR 115 poor 16 71 30 75 4.8-7.4 9848/2.5=46, 9884/4.5=33...(6) QD1 ILE 83 - HB2 TYR 115 far 0 87 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 11114 from cnoeabs.peaks (2.30, 3.45, 37.52 ppm; 6.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 120 - HB2 TYR 117 lone 3 100 45 7 5.1-9.2 2231/3.9=5 HG3 GLU 120 - HB2 TYR 117 lone 1 93 30 2 6.2-9.5 Violated in 14 structures by 0.53 A. Peak 11115 from cnoeabs.peaks (1.90, 1.38, 29.64 ppm; 4.75 A): 2 out of 14 assignments used, quality = 0.91: HG13 ILE 83 + HB2 ARG 109 OK 83 92 90 100 3.2-6.3 11118/1.8=80...(18) HG13 ILE 83 + HB VAL 82 OK 48 48 100 100 3.0-3.8 6913/6906=68...(18) HB ILE 136 - HB2 ARG 109 far 0 95 0 - 6.2-9.0 HB3 GLN 111 - HB2 ARG 109 far 0 100 0 - 6.6-7.7 HB2 ARG 140 - HB2 ARG 109 far 0 63 0 - 7.4-10.8 HB2 LYS 86 - HB2 ARG 109 far 0 89 0 - 7.8-11.1 HB2 LYS 86 - HB VAL 82 far 0 45 0 - 8.0-9.3 HB3 LEU 69 - HB VAL 82 far 0 56 0 - 8.2-10.0 HB3 LEU 132 - HB2 ARG 109 far 0 71 0 - 8.4-11.9 HB3 LEU 69 - HB2 ARG 109 far 0 99 0 - 9.0-11.2 HB3 ARG 140 - HB2 ARG 109 far 0 99 0 - 9.1-11.5 HB3 ARG 89 - HB VAL 82 far 0 58 0 - 9.8-12.0 HB3 LEU 132 - HB VAL 82 far 0 34 0 - 10.0-10.7 HB2 MET 59 - HB2 ARG 109 far 0 83 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 11117 from cnoeabs.peaks (1.28, 1.72, 29.64 ppm; 5.43 A): 2 out of 10 assignments used, quality = 0.73: HG12 ILE 83 + HB3 ARG 109 OK 63 63 100 100 3.2-4.9 1.8/11118=95, ~10660=72...(20) HG LEU 87 + HB3 GLU 81 OK 28 40 70 100 4.3-8.6 ~8789=60, ~8892=58...(17) HG LEU 87 - HB2 GLU 81 poor 9 23 40 - 5.6-9.7 QB ALA 104 - HB3 ARG 109 far 0 100 0 - 7.3-9.1 HB2 LEU 132 - HB3 ARG 109 far 0 90 0 - 7.9-10.8 HG12 ILE 83 - HB3 GLU 81 far 0 33 0 - 8.1-9.5 HB2 LEU 132 - HB2 GLU 81 far 0 31 0 - 8.3-9.1 HB2 LEU 132 - HB3 GLU 81 far 0 53 0 - 8.7-10.1 HG LEU 87 - HB3 ARG 109 far 0 73 0 - 9.9-13.2 QG2 THR 102 - HB3 ARG 109 far 0 98 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 11118 from cnoeabs.peaks (1.91, 1.72, 29.64 ppm; 4.65 A): 1 out of 13 assignments used, quality = 0.39: HG13 ILE 83 + HB3 ARG 109 OK 39 99 40 100 3.9-6.3 ~10660=54, ~9861=54...(20) HB2 PRO 118 - HB2 ARG 49 poor 10 32 30 - 4.3-7.2 HB ILE 136 - HB3 ARG 109 far 5 99 5 - 5.5-8.2 HG13 ILE 83 - HB3 GLU 81 far 0 61 0 - 6.4-8.0 HB3 GLN 111 - HB3 ARG 109 far 0 99 0 - 6.4-7.6 HG13 ILE 83 - HB2 GLU 81 far 0 37 0 - 6.5-8.5 HB2 ARG 140 - HB3 ARG 109 far 0 81 0 - 7.0-10.5 HB2 LYS 86 - HB3 ARG 109 far 0 97 0 - 8.1-11.3 HB3 ARG 140 - HB3 ARG 109 far 0 93 0 - 8.5-11.0 HB3 LEU 132 - HB3 ARG 109 far 0 87 0 - 8.5-11.6 HB2 LYS 86 - HB3 GLU 81 far 0 60 0 - 9.4-11.6 HB3 LEU 69 - HB3 ARG 109 far 0 100 0 - 9.4-11.5 HB3 LEU 132 - HB2 GLU 81 far 0 30 0 - 10.0-10.6 Violated in 17 structures by 0.86 A. Peak 11119 from cnoeabs.peaks (7.51, 1.38, 29.64 ppm; 6.80 A): 5 out of 7 assignments used, quality = 0.93: HD1 TRP 88 + HB2 ARG 109 OK 68 68 100 100 3.9-6.2 ~10531=70, ~10556=66...(17) H ILE 91 + HB VAL 82 OK 40 40 100 100 6.7-7.7 11597/2.1=98...(9) HD1 TRP 88 + HB VAL 82 OK 32 32 100 100 5.5-6.3 ~8925=89, ~8830=84...(12) H TRP 88 + HB VAL 82 OK 29 29 100 100 4.9-6.5 4.6/6994=90, ~8826=88...(15) H TRP 88 + HB2 ARG 109 OK 26 63 60 70 6.7-9.1 7.3/10066=30...(7) H TYR 70 - HB VAL 82 far 0 43 0 - 9.4-10.1 H ILE 91 - HB2 ARG 109 far 0 81 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 11120 from cnoeabs.peaks (7.50, 1.72, 29.64 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.86: HD1 TRP 88 + HB3 ARG 109 OK 78 78 100 100 3.9-6.7 2.6/10556=80...(13) HE ARG 49 + HB2 ARG 49 OK 35 35 100 100 2.0-5.1 5.1=100 HE21 GLN 47 - HB2 ARG 49 far 0 28 0 - 8.7-10.7 HD1 TRP 88 - HB3 GLU 81 far 0 43 0 - 9.1-10.3 H ILE 91 - HB3 ARG 109 far 0 71 0 - 9.3-11.8 HD1 TRP 88 - HB2 GLU 81 far 0 26 0 - 9.5-11.2 H ILE 91 - HB3 GLU 81 far 0 38 0 - 9.6-11.3 H ILE 91 - HB2 GLU 81 far 0 22 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 11121 from cnoeabs.peaks (6.45, 1.38, 29.64 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HH2 TRP 88 + HB2 ARG 109 OK 85 85 100 100 4.0-6.1 ~9267=81, ~9267=80...(22) HH2 TRP 88 + HB VAL 82 OK 43 43 100 100 4.1-5.1 10005/2.1=94, ~8828=89...(14) Violated in 0 structures by 0.00 A. Peak 11122 from cnoeabs.peaks (5.07, 3.11, 43.65 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 11123 from cnoeabs.peaks (5.13, 3.30, 43.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11124 from cnoeabs.peaks (6.82, 3.30, 43.65 ppm; 5.95 A): 2 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + HD3 ARG 109 OK 100 100 100 100 3.7-5.4 10737/1.8=92...(22) HE21 GLN 133 + HD3 ARG 109 OK 25 97 30 88 5.4-8.8 9665/10333=73, 9664/9668=54 Violated in 0 structures by 0.00 A. Peak 11125 from cnoeabs.peaks (6.83, 3.11, 43.65 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + HD2 ARG 109 OK 100 100 100 100 4.1-5.7 10741/1.8=71...(20) HE21 GLN 133 - HD2 ARG 109 far 0 87 0 - 6.3-8.2 Violated in 5 structures by 0.06 A. Peak 11126 from cnoeabs.peaks (7.35, 3.30, 43.65 ppm; 6.49 A): 1 out of 2 assignments used, quality = 1.00: H ARG 109 + HD3 ARG 109 OK 100 100 100 100 4.3-6.0 5.7=100 H GLU 81 - HD3 ARG 109 far 0 85 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 11127 from cnoeabs.peaks (3.83, 3.11, 43.65 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.82: HA THR 110 + HD2 ARG 109 OK 82 85 100 97 2.4-5.2 9337/9338=70...(11) HA GLN 133 - HD2 ARG 109 far 0 100 0 - 5.7-7.5 HA ALA 104 - HD2 ARG 145 far 0 91 0 - 8.4-27.9 HA ALA 104 - HD3 ARG 145 far 0 90 0 - 8.7-27.4 HA ALA 104 - HD2 ARG 109 far 0 99 0 - 9.1-12.1 Violated in 11 structures by 0.12 A. Peak 11130 from cnoeabs.peaks (1.60, 3.96, 60.28 ppm; 5.61 A): 2 out of 5 assignments used, quality = 0.87: HG3 ARG 109 + HA PHE 106 OK 78 78 100 100 2.3-5.8 2.8/3539=87, 2.8/3428=77...(14) HG LEU 108 + HA PHE 106 OK 39 99 40 98 6.2-7.5 9239/3.6=69...(9) HG3 ARG 144 - HA PHE 106 far 0 90 0 - 8.2-19.2 HG2 ARG 144 - HA PHE 106 far 0 100 0 - 9.6-18.0 HB2 LEU 97 - HA PHE 106 far 0 100 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 11132 from cnoeabs.peaks (3.10, 0.99, 28.66 ppm; 6.71 A): 1 out of 4 assignments used, quality = 0.97: HD2 ARG 109 + HG12 ILE 136 OK 97 97 100 100 2.4-4.8 10335/2.3=100, ~9668=98...(30) HB3 PHE 106 - HG12 ILE 136 far 4 81 5 - 6.8-11.5 HA LEU 79 - HG12 ILE 136 far 0 78 0 - 7.7-9.0 HA ALA 105 - HG12 ILE 136 far 0 99 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 11135 from cnoeabs.peaks (1.77, 0.76, 13.00 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.69: HB ILE 83 + QD1 ILE 136 OK 69 92 75 100 3.8-6.2 9643/9689=74...(23) HG3 ARG 140 - QD1 ILE 136 far 0 63 0 - 5.9-6.8 HB2 GLU 81 - QD1 ILE 136 far 0 60 0 - 8.7-10.7 Violated in 6 structures by 0.34 A. Peak 11136 from cnoeabs.peaks (1.35, 1.91, 27.66 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.81: HB VAL 82 + HG13 ILE 83 OK 81 81 100 100 3.0-3.8 2.1/9991=68, 4.5/6913=65...(18) QB ALA 60 - HG3 PRO 12 far 4 71 5 - 5.5-21.4 QB ALA 60 - HG2 PRO 12 far 3 63 5 - 4.8-20.6 HG2 LYS 85 - HG13 ILE 83 far 0 63 0 - 6.2-8.2 HG LEU 132 - HG13 ILE 83 far 0 65 0 - 7.2-8.7 QB ALA 60 - HB3 GLN 111 far 0 53 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 11137 from cnoeabs.peaks (1.66, 1.30, 27.66 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 136 + HG12 ILE 83 OK 100 100 100 100 3.7-5.4 10023/2.1=95...(20) HG2 ARG 140 - HG12 ILE 83 far 0 100 0 - 7.9-10.3 Violated in 10 structures by 0.11 A. Peak 11138 from cnoeabs.peaks (3.29, 1.91, 27.66 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 109 + HG13 ILE 83 OK 89 89 100 100 3.5-6.1 3.6/11118=93, ~9861=91...(25) HB2 TRP 88 + HG13 ILE 83 OK 87 92 100 95 6.0-7.1 5.3/8918=64...(10) HB3 TRP 17 - HG2 PRO 12 poor 14 68 20 - 6.7-15.4 HB3 TRP 17 - HG3 PRO 12 far 11 76 15 - 5.4-15.6 HD3 ARG 109 - HB3 GLN 111 far 2 46 5 - 7.4-10.3 HB2 TRP 88 - HB3 GLN 111 far 0 49 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 11140 from cnoeabs.peaks (3.12, 1.30, 27.66 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HA LEU 79 + HG12 ILE 83 OK 100 100 100 100 5.1-6.1 8794/9990=62...(13) HD2 ARG 109 + HG12 ILE 83 OK 99 99 100 100 3.4-5.0 ~10030=98, ~10009=97...(21) HA VAL 80 + HG12 ILE 83 OK 92 92 100 100 4.6-5.3 ~9984=92, ~9946=90...(19) HA ALA 105 + HG12 ILE 83 OK 26 97 75 36 6.5-8.3 9986/9990=20...(4) HB3 PHE 106 - HG12 ILE 83 far 15 100 15 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 11141 from cnoeabs.peaks (4.08, 2.94, 41.80 ppm; 3.61 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 90 - HE2 LYS 93 far 0 92 0 - 5.1-7.5 HA GLU 90 - HE3 LYS 93 far 0 100 0 - 5.4-8.0 HA THR 99 - HE2 LYS 93 far 0 60 0 - 6.6-11.9 HA THR 99 - HE3 LYS 93 far 0 71 0 - 7.5-12.0 HA PRO 52 - HE2 LYS 48 far 0 68 0 - 8.7-11.5 HA PRO 52 - HE3 LYS 48 far 0 77 0 - 9.0-11.8 HD3 PRO 118 - HE3 LYS 48 far 0 89 0 - 9.4-16.0 HA GLU 90 - HE2 LYS 85 far 0 94 0 - 9.4-14.6 HA LEU 132 - HE2 LYS 85 far 0 94 0 - 9.7-13.7 Violated in 20 structures by 1.86 A. Peak 11142 from cnoeabs.peaks (2.28, 1.23, 42.32 ppm; 6.46 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.5-4.6 ~10973=99, 8642/3.1=90...(25) HG3 GLU 90 + HB3 LEU 87 OK 83 83 100 100 2.7-4.7 ~8642=81, 10973/1.8=75...(27) HG3 GLU 75 + HB3 LEU 87 OK 53 96 75 74 6.1-8.8 10008/8878=54...(6) HG3 GLU 81 - HB3 LEU 87 poor 19 97 20 - 6.2-10.6 Violated in 0 structures by 0.00 A. Peak 11143 from cnoeabs.peaks (2.28, 1.30, 26.06 ppm; 6.80 A): 6 out of 13 assignments used, quality = 1.00: HG2 GLU 90 + HG LEU 87 OK 99 99 100 100 2.2-7.0 8642/2.1=97, ~10973=93...(23) HG3 GLU 81 + HG LEU 87 OK 79 99 80 100 4.8-9.7 8789/2.1=99, ~8892=93...(18) HB3 MET 113 + HG LEU 79 OK 76 80 95 100 4.2-8.5 9323/2.1=97, ~9326=88...(27) HG3 GLU 90 + HG LEU 87 OK 76 76 100 100 2.1-6.9 ~8642=95, ~8898=90...(24) HG2 MET 113 + HG LEU 79 OK 44 44 100 100 3.9-7.2 ~8543=98, ~8725=97...(26) HG3 GLU 75 + HG LEU 87 OK 21 98 25 86 5.9-8.9 10008/11566=54...(10) HG3 GLU 81 - HG LEU 79 far 12 82 15 - 6.5-9.4 HG2 GLU 131 - HG LEU 79 poor 11 83 25 51 7.0-11.2 9559/8760=50 HG2 GLN 62 - HG13 ILE 58 far 7 66 10 - 5.6-8.3 HG2 GLU 120 - HG LEU 79 lone 6 65 80 12 4.9-9.1 ~11605=4, ~11582=3 HG3 GLN 62 - HG12 ILE 58 far 5 49 10 - 7.3-9.0 HG3 GLN 62 - HG13 ILE 58 far 3 63 5 - 6.2-8.6 HG2 GLN 62 - HG12 ILE 58 far 3 52 5 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 11144 from cnoeabs.peaks (1.84, 1.23, 42.32 ppm; 5.79 A): 2 out of 4 assignments used, quality = 0.99: HB3 LYS 76 + HB3 LEU 87 OK 92 92 100 100 3.4-6.5 ~10772=77, ~11145=76...(34) HB3 LYS 85 + HB3 LEU 87 OK 85 85 100 100 3.8-6.6 11673/7002=89...(34) HB2 LYS 93 - HB3 LEU 87 far 0 100 0 - 8.7-10.6 HG LEU 69 - HB3 LEU 87 far 0 89 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 11145 from cnoeabs.peaks (1.44, 0.71, 25.72 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.92: HB2 LYS 76 + QD1 LEU 87 OK 92 92 100 100 1.6-1.9 11146/2.1=54...(44) HG12 ILE 91 - QD1 LEU 87 far 4 87 5 - 4.6-5.7 HG3 LYS 86 - QD1 LEU 87 far 0 71 0 - 5.8-7.6 HG LEU 126 - QD1 LEU 87 far 0 83 0 - 7.1-11.1 HG3 LYS 93 - QD1 LEU 87 far 0 60 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 11146 from cnoeabs.peaks (1.44, 0.71, 22.21 ppm; 3.79 A): 2 out of 5 assignments used, quality = 0.94: HB2 LYS 76 + QD2 LEU 87 OK 92 92 100 100 2.0-3.8 10772/2.1=73...(43) HG12 ILE 91 + QD2 LEU 87 OK 25 87 30 94 2.4-6.1 ~10066=39, ~10062=37...(12) HG3 LYS 86 - QD2 LEU 87 far 0 71 0 - 4.9-7.5 HG3 LYS 93 - QD2 LEU 87 far 0 60 0 - 8.7-11.2 HG LEU 126 - QD2 LEU 87 far 0 83 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 11147 from cnoeabs.peaks (7.49, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 88 + HA ILE 83 OK 100 100 100 100 2.9-3.4 2.6/8914=100...(19) Violated in 0 structures by 0.00 A. Peak 11148 from cnoeabs.peaks (7.64, 3.67, 64.81 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.99: H VAL 82 + HA ILE 83 OK 99 99 100 100 5.3-5.5 6897/2.9=98...(17) Violated in 0 structures by 0.00 A. Peak 11149 from cnoeabs.peaks (7.45, 0.85, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.89: HD22 ASN 84 + QG2 ILE 83 OK 89 89 100 100 5.2-6.1 4.5/10037=95...(5) Violated in 0 structures by 0.00 A. Peak 11151 from cnoeabs.peaks (6.44, 0.67, 15.13 ppm; 6.31 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 88 + QD1 ILE 83 OK 98 98 100 100 3.6-4.5 2.5/10039=100...(16) Violated in 0 structures by 0.00 A. Peak 11152 from cnoeabs.peaks (0.58, 1.30, 27.66 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG12 ILE 83 OK 100 100 100 100 3.8-4.8 10004/2.1=100...(18) Violated in 0 structures by 0.00 A. Peak 11153 from cnoeabs.peaks (0.77, 1.30, 27.66 ppm; 4.46 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 79 + HG12 ILE 83 OK 95 96 100 100 2.9-4.0 2401=44, 9937/4.4=38...(25) QD1 ILE 136 + HG12 ILE 83 OK 76 95 80 100 3.5-5.8 10759/3.0=72...(25) QG2 VAL 73 - HG12 ILE 83 far 0 93 0 - 5.6-6.9 QG1 VAL 80 - HG12 ILE 83 far 0 65 0 - 5.7-6.6 QD1 LEU 108 - HG12 ILE 83 far 0 76 0 - 6.2-8.7 QD2 LEU 126 - HG12 ILE 83 far 0 81 0 - 9.1-12.9 QG2 THR 74 - HG12 ILE 83 far 0 93 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 11154 from cnoeabs.peaks (0.62, 3.82, 56.99 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 64 + HA LEU 66 OK 95 98 100 97 3.6-3.9 8478/8462=55...(12) QD1 ILE 56 - HA LEU 66 far 0 71 0 - 5.5-7.4 QD2 LEU 79 - HA LEU 66 far 0 100 0 - 8.4-10.0 Violated in 1 structures by 0.00 A. Peak 11155 from cnoeabs.peaks (0.88, 3.82, 56.99 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.94: QD1 LEU 64 + HA LEU 66 OK 88 89 100 100 2.1-3.4 2.1/11154=96...(8) QG2 ILE 56 + HA LEU 66 OK 46 97 50 96 4.9-7.2 9901/4.0=75...(10) QD1 LEU 97 - HA LEU 66 far 0 100 0 - 6.3-10.7 QG1 VAL 53 - HA LEU 66 far 0 60 0 - 7.0-8.6 HB3 LEU 42 - HA LEU 66 far 0 99 0 - 7.9-8.9 QD1 ILE 101 - HA LEU 66 far 0 98 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 11157 from cnoeabs.peaks (6.26, 0.57, 21.20 ppm; 6.59 A): 1 out of 2 assignments used, quality = 0.95: QE PHE 38 + QD1 LEU 66 OK 95 95 100 100 5.0-6.7 10791/2.1=79...(13) QE TYR 119 - QD1 LEU 66 far 5 93 5 - 6.6-10.1 Violated in 1 structures by 0.00 A. Peak 11158 from cnoeabs.peaks (6.26, 0.67, 24.82 ppm; 6.52 A): 2 out of 2 assignments used, quality = 0.96: QE PHE 38 + QD2 LEU 66 OK 94 95 100 100 4.2-7.0 11157/2.1=81...(15) QE TYR 119 + QD2 LEU 66 OK 26 93 40 69 6.6-9.4 8162/8405=49, ~10790=21...(6) Violated in 1 structures by 0.01 A. Peak 11159 from cnoeabs.peaks (0.03, 0.57, 21.20 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 39 + QD1 LEU 66 OK 97 97 100 100 5.1-5.6 ~11496=87, ~11497=83...(36) Violated in 0 structures by 0.00 A. Peak 11160 from cnoeabs.peaks (6.68, 1.73, 28.90 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.90: QE TYR 27 + HD2 LYS 36 OK 90 90 100 100 2.2-5.7 9805/2.9=90, 8101/653=88...(24) QE TYR 70 - HB2 GLU 81 far 0 52 0 - 9.0-12.3 QE TYR 70 - HB3 GLU 81 far 0 55 0 - 9.3-13.5 QE TYR 70 - HD2 LYS 36 far 0 63 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 11161 from cnoeabs.peaks (6.55, 3.02, 42.54 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 22 - HE3 LYS 36 far 0 100 0 - 8.8-17.8 HE22 GLN 22 - HE2 LYS 36 far 0 100 0 - 9.0-17.2 Violated in 20 structures by 4.81 A. Peak 11162 from cnoeabs.peaks (6.70, 3.02, 42.54 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 27 + HE2 LYS 36 OK 76 96 80 99 3.5-7.1 9779/3.9=59...(18) QE TYR 27 + HE3 LYS 36 OK 76 96 80 99 2.1-6.5 9779/3.9=59...(18) Violated in 5 structures by 0.15 A. Peak 11163 from cnoeabs.peaks (2.39, 3.02, 42.54 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 37 + HE2 LYS 36 OK 100 100 100 100 3.8-5.5 9800/3.9=93, ~10800=92...(15) HG3 GLU 37 + HE3 LYS 36 OK 100 100 100 100 3.4-6.0 9800/3.9=93, ~10800=92...(15) Violated in 0 structures by 0.00 A. Peak 11164 from cnoeabs.peaks (7.88, 2.06, 58.74 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: H PHE 38 + HA ARG 35 OK 100 100 100 100 3.6-4.1 6231/6215=90, 6234=84...(15) Violated in 0 structures by 0.00 A. Peak 11165 from cnoeabs.peaks (8.26, 2.06, 58.74 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: H ASP 32 + HA ARG 35 OK 100 100 100 100 5.0-6.0 11626/2.8=89, 8088=64...(9) H LEU 39 + HA ARG 35 OK 99 99 100 100 3.4-4.0 6252=98, 6249/6234=71...(25) Violated in 0 structures by 0.00 A. Peak 11167 from cnoeabs.peaks (7.07, 1.40, 30.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 67 + HB2 ARG 35 OK 93 93 100 100 2.7-5.5 ~9778=72, 10804/10797=70...(13) H MET 68 + HB2 ARG 35 OK 56 100 60 93 5.2-8.4 9801/3.0=80, 8440=39...(5) QD TYR 70 - HB2 ARG 35 far 5 97 5 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 11168 from cnoeabs.peaks (1.75, 2.89, 42.22 ppm; 5.43 A): 1 out of 3 assignments used, quality = 0.80: HB3 ARG 35 + HB3 ASP 32 OK 80 85 95 100 2.4-6.7 1.8/11169=82...(8) HD2 LYS 36 - HB3 ASP 32 far 4 89 5 - 5.6-10.5 HG LEU 39 - HB3 ASP 32 far 0 73 0 - 6.8-9.4 Violated in 10 structures by 0.28 A. Peak 11169 from cnoeabs.peaks (1.39, 2.89, 42.22 ppm; 5.42 A): 1 out of 3 assignments used, quality = 0.86: HB2 ARG 35 + HB3 ASP 32 OK 86 87 100 99 1.9-5.3 1.8/11168=82, ~10804=56...(10) HG2 LYS 36 - HB3 ASP 32 far 0 71 0 - 6.7-10.6 HB3 LEU 39 - HB3 ASP 32 far 0 97 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 11170 from cnoeabs.peaks (7.19, 1.50, 25.32 ppm; 5.68 A): 2 out of 3 assignments used, quality = 0.86: H LYS 36 + HG2 LYS 34 OK 79 100 80 99 5.7-6.9 6194/6178=91...(4) H GLU 37 + HG2 LYS 34 OK 34 76 60 74 5.9-7.1 10889/486=45...(3) QD TYR 27 - HG2 LYS 34 far 0 98 0 - 7.9-11.7 Violated in 8 structures by 0.12 A. Peak 11171 from cnoeabs.peaks (7.30, 1.50, 25.32 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.99: H ARG 35 + HG2 LYS 34 OK 99 99 100 100 3.8-5.0 6178=99, 6179/1.8=98...(16) H ASP 30 - HG2 LYS 34 far 0 100 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 11172 from cnoeabs.peaks (7.32, 1.96, 31.79 ppm; 6.29 A): 1 out of 4 assignments used, quality = 1.00: H ARG 35 + HB2 LYS 34 OK 100 100 100 100 2.8-3.7 4.6=100 H ASP 30 - HB2 LYS 34 far 0 99 0 - 7.3-10.4 H PHE 67 - HB2 LYS 34 far 0 71 0 - 8.7-9.9 H GLU 81 - HB3 ARG 124 far 0 49 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 11174 from cnoeabs.peaks (7.33, 1.63, 25.32 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.76: H ARG 35 + HG3 LYS 34 OK 76 76 100 100 3.8-4.6 4.6/6167=89, 6179=65...(14) H ASP 30 - HG3 LYS 34 far 0 68 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 11175 from cnoeabs.peaks (1.75, 3.79, 62.02 ppm; 5.68 A): 3 out of 4 assignments used, quality = 0.96: HB3 ARG 35 + HA TYR 27 OK 76 78 100 98 2.5-6.2 2.9/8044=88, 4.3/287=34...(10) HD2 LYS 36 + HA TYR 27 OK 60 93 65 99 4.0-7.9 3.6/10970=80...(7) HG LEU 39 + HA TYR 27 OK 59 65 90 100 4.8-6.7 2.1/8046=100, ~11186=29...(13) HG LEU 66 - HA TYR 27 far 0 78 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 11176 from cnoeabs.peaks (6.70, 7.20, 133.15 ppm; 5.77 A): 1 out of 3 assignments used, quality = 0.98: * QE TYR 27 + QD TYR 27 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 27 poor 19 93 20 - 5.9-10.0 QE TYR 70 - QD TYR 27 far 0 99 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 11177 from cnoeabs.peaks (6.55, 7.20, 133.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.29: HE22 GLN 22 + QD TYR 27 OK 29 100 50 58 2.1-9.7 10985/6098=43...(3) Violated in 10 structures by 1.31 A. Peak 11179 from cnoeabs.peaks (4.78, 7.20, 133.15 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 11180 from cnoeabs.peaks (3.86, 6.70, 118.79 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.94: HA LYS 36 + QE TYR 27 OK 94 94 100 100 2.3-5.3 11205=99, 3.8/9779=88...(22) Violated in 0 structures by 0.00 A. Peak 11181 from cnoeabs.peaks (1.59, 6.70, 118.79 ppm; 6.22 A): 1 out of 2 assignments used, quality = 0.96: * HG3 LYS 36 + QE TYR 27 OK 96 96 100 100 2.5-5.3 9779=99, 1.8/10777=93...(27) HB2 LEU 66 - QE TYR 27 far 0 68 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 11182 from cnoeabs.peaks (1.39, 6.70, 118.79 ppm; 6.80 A): 4 out of 4 assignments used, quality = 0.99: HG2 LYS 36 + QE TYR 27 OK 79 79 100 100 2.0-4.8 1.8/9779=99...(25) HG2 LYS 24 + QE TYR 27 OK 67 79 90 94 4.7-8.5 ~11341=72, 10901/4.5=66...(5) HB3 LEU 39 + QE TYR 27 OK 58 81 85 84 4.3-8.9 660/11205=52, ~8127=33...(4) HB2 ARG 35 + QE TYR 27 OK 57 90 65 98 4.0-8.8 4.3/10776=81...(9) Violated in 0 structures by 0.00 A. Peak 11184 from cnoeabs.peaks (7.20, 4.42, 57.18 ppm; 6.01 A): 1 out of 4 assignments used, quality = 0.41: QD TYR 27 + HA ASP 40 OK 41 100 45 90 6.1-9.4 2.2/10816=64, ~10815=46...(5) H GLU 37 - HA ASP 40 far 0 90 0 - 7.0-7.4 H LYS 36 - HA ASP 40 far 0 97 0 - 8.0-8.3 QD PHE 45 - HA ASP 40 far 0 78 0 - 8.4-9.4 Violated in 20 structures by 1.33 A. Peak 11185 from cnoeabs.peaks (7.22, 2.75, 39.41 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: H GLU 37 + HB3 ASP 40 OK 98 98 100 100 4.8-5.8 2.8/883=96, 10817/1.8=83...(19) QD TYR 27 + HB3 ASP 40 OK 54 76 75 96 5.7-9.5 ~10815=68, ~10816=58...(6) QD PHE 45 - HB3 ASP 40 far 0 100 0 - 9.3-10.0 QD TYR 27 - HB2 ASN 54 far 0 63 0 - 9.5-18.5 HE3 TRP 17 - HB2 ASN 54 far 0 88 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 11188 from cnoeabs.peaks (1.07, 4.35, 52.40 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + HA ASP 65 OK 100 100 100 100 2.0-4.3 10901=100, 2.1/10902=90...(23) HG2 ARG 35 - HA ASP 65 far 0 100 0 - 6.2-10.4 QG2 VAL 53 - HA ASP 65 far 0 87 0 - 9.3-11.5 Violated in 1 structures by 0.00 A. Peak 11189 from cnoeabs.peaks (4.47, 6.93, 131.46 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 13 - QD PHE 23 far 0 84 0 - 8.0-19.2 HA SER 44 - QD PHE 23 far 0 98 0 - 8.2-15.2 HA ASP 41 - QD PHE 23 far 0 90 0 - 9.6-16.2 Violated in 20 structures by 3.61 A. Peak 11190 from cnoeabs.peaks (3.18, 6.93, 131.46 ppm; 6.18 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 55 - QD PHE 23 far 15 99 15 - 5.6-11.4 HD3 ARG 55 - QD PHE 23 far 15 98 15 - 5.4-11.3 HB2 TRP 17 - QD PHE 23 far 3 61 5 - 6.7-14.9 Violated in 17 structures by 1.22 A. Peak 11191 from cnoeabs.peaks (2.82, 6.93, 131.46 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 40 - QD PHE 23 far 15 99 15 - 6.5-12.5 HB3 ASN 54 - QD PHE 23 far 10 98 10 - 7.6-12.5 Violated in 19 structures by 1.45 A. Peak 11192 from cnoeabs.peaks (1.17, 6.93, 131.46 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 26 + QD PHE 23 OK 98 98 100 100 2.9-6.8 2.1/10555=91, 10551=64...(12) HG13 ILE 56 + QD PHE 23 OK 63 63 100 100 2.9-7.1 3.2/10605=96...(5) HG12 ILE 56 + QD PHE 23 OK 60 61 100 100 2.0-7.2 3.2/10605=96...(5) Violated in 0 structures by 0.00 A. Peak 11193 from cnoeabs.peaks (0.59, 6.93, 131.46 ppm; 6.07 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 56 + QD PHE 23 OK 99 99 100 100 2.2-5.2 1481/10605=90...(16) QG2 ILE 58 + QD PHE 23 OK 39 84 55 84 5.4-10.5 3.1/4797=56...(3) QD1 LEU 66 - QD PHE 23 far 8 80 10 - 6.3-10.0 Violated in 0 structures by 0.00 A. Peak 11195 from cnoeabs.peaks (2.96, 6.88, 129.40 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 TYR 27 - HZ PHE 23 poor 19 93 20 - 6.3-13.2 HB2 TYR 115 - HZ PHE 23 far 5 99 5 - 7.2-18.1 HB3 PHE 67 - HZ PHE 23 far 0 99 0 - 9.2-17.7 Violated in 18 structures by 2.69 A. Peak 11196 from cnoeabs.peaks (0.59, 6.88, 129.40 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.97: QD1 ILE 56 + HZ PHE 23 OK 94 99 95 100 1.9-8.5 8261/3.8=97, 11199=85...(7) QG2 ILE 58 + HZ PHE 23 OK 53 92 60 96 4.3-14.6 3.1/9813=68...(7) QD1 LEU 66 - HZ PHE 23 poor 18 89 20 - 5.9-14.1 Violated in 2 structures by 0.05 A. Peak 11198 from cnoeabs.peaks (0.88, 6.88, 129.40 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.87: QG2 ILE 56 + HZ PHE 23 OK 70 83 85 100 3.2-10.9 3.1/11199=83...(6) QG1 VAL 63 + HZ PHE 23 OK 57 76 75 99 3.7-11.7 10635/2.2=72...(11) QG1 VAL 53 - HZ PHE 23 poor 16 79 65 32 3.0-11.3 9869/11199=19...(3) HB3 LEU 42 - HZ PHE 23 far 4 89 5 - 7.5-18.4 QD1 LEU 64 - HZ PHE 23 far 0 69 0 - 8.2-15.3 Violated in 4 structures by 0.24 A. Peak 11199 from cnoeabs.peaks (6.89, 0.60, 11.24 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.57: HZ PHE 23 + QD1 ILE 56 OK 57 95 65 93 1.9-8.5 3.8/8261=67...(6) HE21 GLN 22 - QD1 ILE 56 far 10 99 10 - 3.1-11.1 HD2 HIS 14 - QD1 ILE 56 far 5 100 5 - 2.3-16.6 HE21 GLN 25 - QD1 ILE 56 far 5 100 5 - 4.5-9.9 H LEU 29 - QD1 ILE 56 far 0 89 0 - 6.9-9.4 HE21 GLN 111 - QD1 ILE 56 far 0 99 0 - 7.0-10.9 Violated in 12 structures by 0.82 A. Peak 11200 from cnoeabs.peaks (6.89, 0.86, 17.79 ppm; 5.55 A): 1 out of 8 assignments used, quality = 0.68: HZ PHE 23 + QG2 ILE 56 OK 68 97 70 100 3.2-10.9 11199/1481=82...(6) HE21 GLN 25 - QG2 ILE 56 far 10 100 10 - 4.5-9.2 HE21 GLN 111 - QG2 ILE 56 far 10 100 10 - 6.0-8.7 HD2 HIS 14 - QG2 ILE 56 far 10 99 10 - 4.9-14.4 HE21 GLN 22 - QG2 ILE 56 far 5 97 5 - 5.2-13.4 HE21 GLN 111 - QG2 ILE 101 far 0 48 0 - 7.1-10.3 H LEU 29 - QG2 ILE 56 far 0 83 0 - 7.8-9.9 HD2 HIS 14 - QG2 ILE 101 far 0 47 0 - 7.8-15.9 Violated in 6 structures by 0.84 A. Peak 11202 from cnoeabs.peaks (4.04, 0.60, 11.24 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.51: HA VAL 63 + QD1 ILE 56 OK 51 97 55 96 4.7-6.2 10608/1481=46...(14) HA GLN 25 - QD1 ILE 56 far 5 99 5 - 5.0-7.9 HA LYS 24 - QD1 ILE 56 far 0 73 0 - 5.5-8.1 Violated in 20 structures by 0.93 A. Peak 11203 from cnoeabs.peaks (4.47, 0.60, 11.24 ppm; 4.88 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 13 - QD1 ILE 56 far 0 71 0 - 8.0-15.3 HA SER 44 - QD1 ILE 56 far 0 100 0 - 9.5-11.1 Violated in 20 structures by 4.88 A. Peak 11204 from cnoeabs.peaks (4.46, 0.86, 17.79 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.84: HA ILE 58 + QG2 ILE 56 OK 72 73 100 98 3.2-4.8 4.1/10135=79...(9) HA SER 103 + QG2 ILE 101 OK 43 43 100 100 3.6-5.7 3.6/10604=81...(15) HA ILE 58 - QG2 ILE 101 far 0 29 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 11205 from cnoeabs.peaks (6.70, 3.87, 59.28 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.99: * QE TYR 27 + HA LYS 36 OK 99 99 100 100 2.3-5.3 4789=74, 9779/3.8=62...(22) HZ PHE 43 - HA LYS 36 far 0 95 0 - 6.1-8.9 QE TYR 70 - HA LYS 36 far 0 100 0 - 8.0-12.9 Violated in 5 structures by 0.07 A. Peak 11206 from cnoeabs.peaks (6.91, 7.20, 133.15 ppm; 5.96 A): 2 out of 5 assignments used, quality = 0.97: H LEU 29 + QD TYR 27 OK 93 99 100 94 4.7-5.9 6113/5.0=82...(7) HE21 GLN 22 + QD TYR 27 OK 56 99 60 96 2.0-10.0 1.7/11177=95, 6078/4.6=5 HZ PHE 23 - QD TYR 27 poor 17 67 25 - 5.2-12.7 HD2 HIS 14 - QD TYR 27 far 5 97 5 - 6.8-23.9 HE21 GLN 25 - QD TYR 27 far 5 93 5 - 5.9-10.9 Violated in 0 structures by 0.00 A. Peak 11207 from cnoeabs.peaks (6.95, 3.87, 59.28 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.58: QD PHE 38 + HA LYS 36 OK 58 92 65 97 5.2-7.1 6260/6253=62...(9) QD PHE 23 - HA LYS 36 far 0 97 0 - 6.6-12.0 Violated in 17 structures by 0.64 A. Peak 11208 from cnoeabs.peaks (3.87, 2.97, 38.91 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.25: HA LYS 36 + HB3 TYR 27 OK 25 100 25 99 5.1-7.4 11205/4.5=50, ~10970=38...(19) HA LYS 36 - HB3 PHE 67 far 0 33 0 - 6.8-8.2 Violated in 20 structures by 1.41 A. Peak 11209 from cnoeabs.peaks (7.82, 4.20, 61.03 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: H SER 44 + HA PHE 43 OK 100 100 100 100 3.5-3.6 3.6=100 H SER 44 + HA PHE 45 OK 57 57 100 100 5.1-5.4 6355/3.6=95...(9) H ARG 55 - HA PHE 43 far 11 73 15 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 11211 from cnoeabs.peaks (4.19, 7.35, 131.53 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: HA PHE 43 + QD PHE 43 OK 96 96 100 100 2.1-2.5 3.1=100 HB3 SER 44 + QD PHE 43 OK 45 65 100 69 6.5-7.2 6352/5.0=31, ~11500=21...(5) HB2 SER 44 + QD PHE 43 OK 43 65 100 66 5.2-6.4 6352/5.0=31, ~11500=21...(6) HA PHE 38 - QD PHE 43 far 9 87 10 - 7.6-8.0 HA PHE 67 - QD PHE 43 far 0 99 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 11212 from cnoeabs.peaks (7.83, 7.35, 131.53 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.96: H SER 44 + QD PHE 43 OK 89 89 100 100 3.8-4.5 5.0=100 H ARG 55 + QD PHE 43 OK 63 99 70 91 5.5-8.4 10618/10631=89, 11216/2.2=20 H LEU 26 - QD PHE 43 far 5 99 5 - 7.5-9.6 H TYR 27 - QD PHE 43 far 5 94 5 - 7.5-10.1 H TYR 119 - QD PHE 43 far 0 78 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 11214 from cnoeabs.peaks (0.67, 4.20, 61.03 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 66 + HA PHE 43 OK 100 100 100 100 4.7-7.3 8394/4.8=88, 8395/6.2=72...(10) QD2 LEU 39 + HA PHE 43 OK 98 100 100 99 6.0-7.0 8130/6.2=72...(9) HB3 LEU 116 - HA PHE 43 far 0 99 0 - 8.6-10.3 QD2 LEU 66 - HA PHE 45 far 0 56 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 11215 from cnoeabs.peaks (1.66, 4.22, 60.96 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.99: HD2 LYS 48 + HA PHE 45 OK 95 97 100 98 2.2-5.0 3.6/1020=59...(12) HD3 LYS 48 + HA PHE 45 OK 73 89 85 97 2.0-5.4 3.6/1020=59...(10) HG LEU 97 - HA ILE 101 far 0 60 0 - 6.9-11.3 HD2 LYS 48 - HA PHE 43 far 0 52 0 - 7.7-11.1 HD3 LYS 48 - HA PHE 43 far 0 45 0 - 8.3-11.3 HB2 LYS 114 - HA PHE 43 far 0 56 0 - 8.3-11.2 HB2 ARG 145 - HA ILE 101 far 0 92 0 - 8.9-25.4 HB3 LEU 26 - HA PHE 43 far 0 41 0 - 9.1-11.4 Violated in 1 structures by 0.00 A. Peak 11216 from cnoeabs.peaks (7.83, 7.00, 129.93 ppm; 6.80 A): 4 out of 7 assignments used, quality = 0.99: H LEU 26 + QE PHE 43 OK 90 98 100 92 5.7-7.6 5.0/10881=79...(4) H ARG 55 + QE PHE 43 OK 58 99 60 97 4.5-8.8 10618/10632=95...(3) H TYR 27 + QE PHE 43 OK 54 92 85 69 5.6-8.1 275/10881=40...(4) H TYR 119 + HZ PHE 45 OK 36 36 100 100 3.2-6.1 2.8/9429=97, ~9428=83...(12) H SER 44 - QE PHE 43 lone 4 86 100 4 5.7-6.5 6347/803=2 H TYR 119 - QE PHE 43 far 0 79 0 - 8.8-10.6 H SER 44 - HZ PHE 45 far 0 40 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 11217 from cnoeabs.peaks (4.22, 7.00, 129.93 ppm; 6.80 A): 4 out of 6 assignments used, quality = 0.95: HA PHE 43 + QE PHE 43 OK 72 72 100 100 4.3-4.7 4.8=100 HA PHE 67 + HZ PHE 67 OK 54 62 100 88 5.9-6.4 7.2=85, 1929/2.2=16 HA PHE 45 + HZ PHE 45 OK 51 51 100 100 6.2-6.6 6.2=100 HA PHE 67 + QE PHE 43 OK 22 62 90 40 6.5-7.9 8396/5562=15...(5) HA PHE 43 - HZ PHE 45 far 0 32 0 - 8.8-10.3 HA PHE 45 - QE PHE 43 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 11218 from cnoeabs.peaks (2.08, 7.00, 129.93 ppm; 5.41 A): 6 out of 15 assignments used, quality = 1.00: HB2 LEU 26 + QE PHE 43 OK 94 95 100 99 3.5-5.8 3.1/10881=79, ~10883=64...(11) HB VAL 53 + QE PHE 43 OK 93 93 100 100 2.5-5.5 2.1/10632=100...(13) HG2 PRO 118 + HZ PHE 45 OK 52 52 100 99 3.4-5.0 ~10301=54, ~11550=53...(15) HG2 GLU 122 + HZ PHE 45 OK 50 50 100 100 2.0-4.6 9444/2.2=84, 10323=80...(18) HA ARG 35 + HZ PHE 67 OK 48 64 100 75 4.3-5.1 9776/2.2=46, 9778/3.8=32...(4) HD2 ARG 49 + HZ PHE 45 OK 44 44 100 100 2.5-4.9 10665=90, 9804/2.2=78...(11) HB3 LYS 36 - QE PHE 43 far 0 99 0 - 7.0-8.4 HG2 PRO 33 - HZ PHE 67 far 0 91 0 - 7.1-9.0 HA ARG 35 - QE PHE 43 far 0 64 0 - 7.4-8.3 HG3 PRO 33 - HZ PHE 67 far 0 99 0 - 8.5-10.5 HG2 PRO 118 - QE PHE 43 far 0 100 0 - 8.6-10.6 HB3 GLN 25 - QE PHE 43 far 0 96 0 - 9.1-10.4 HB2 PRO 129 - HZ PHE 45 far 0 49 0 - 9.3-12.6 HB3 LYS 36 - HZ PHE 67 far 0 99 0 - 9.5-10.6 HD2 ARG 49 - QE PHE 43 far 0 92 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 11219 from cnoeabs.peaks (1.06, 7.00, 129.93 ppm; 4.10 A): 2 out of 9 assignments used, quality = 0.97: QG2 VAL 53 + QE PHE 43 OK 93 98 95 100 2.3-5.1 9809=98, 2.1/10632=84...(14) QD2 LEU 26 + QE PHE 43 OK 51 93 55 99 2.7-5.4 10881=80, 10883/2.2=73...(16) HG2 ARG 35 - HZ PHE 67 far 10 98 10 - 4.8-7.4 HG2 ARG 35 - QE PHE 43 far 0 98 0 - 6.7-10.3 HB2 LEU 116 - QE PHE 43 far 0 67 0 - 7.3-8.7 HG3 LYS 114 - QE PHE 43 far 0 97 0 - 7.4-11.2 QD2 LEU 26 - HZ PHE 67 far 0 93 0 - 8.0-10.6 QG2 VAL 53 - HZ PHE 45 far 0 49 0 - 9.1-10.7 HB2 LEU 116 - HZ PHE 45 far 0 29 0 - 9.4-11.3 Violated in 2 structures by 0.02 A. Peak 11220 from cnoeabs.peaks (0.91, 7.00, 129.93 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.99: QG1 VAL 53 + QE PHE 43 OK 99 99 100 100 2.1-4.2 10632=99, 2.1/9809=82...(17) QG2 VAL 63 - QE PHE 43 far 0 89 0 - 5.2-7.3 QD2 LEU 29 - QE PHE 43 far 0 99 0 - 5.9-8.1 QD2 LEU 29 - HZ PHE 67 far 0 99 0 - 6.2-10.8 QG1 VAL 63 - QE PHE 43 far 0 99 0 - 6.9-9.2 HB2 LEU 64 - QE PHE 43 far 0 98 0 - 9.2-10.5 QG2 ILE 91 - HZ PHE 67 far 0 89 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 11221 from cnoeabs.peaks (0.66, 7.00, 129.93 ppm; 4.24 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 39 + QE PHE 43 OK 98 98 100 99 2.8-3.8 8130/2.2=70...(16) QD2 LEU 66 + QE PHE 43 OK 97 98 100 99 1.8-3.5 8395/2.2=68, 8394=57...(21) QD2 LEU 64 - QE PHE 43 far 0 59 0 - 6.0-7.1 QD2 LEU 39 - HZ PHE 67 far 0 98 0 - 6.5-7.7 HB3 LEU 116 - QE PHE 43 far 0 86 0 - 6.8-8.5 HB3 LEU 116 - HZ PHE 45 far 0 40 0 - 8.5-11.9 QD2 LEU 66 - HZ PHE 45 far 0 49 0 - 9.4-13.7 QD1 LEU 126 - HZ PHE 45 far 0 33 0 - 9.6-12.5 QD2 LEU 66 - HZ PHE 67 far 0 98 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 11222 from cnoeabs.peaks (0.59, 7.00, 129.93 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: QD1 ILE 56 + QE PHE 43 OK 99 99 100 100 3.1-4.3 8260/2.2=99...(10) QG1 VAL 71 + HZ PHE 67 OK 93 96 100 96 4.0-5.7 8527/2.2=71, ~8523=52...(5) QD1 LEU 66 + QE PHE 43 OK 89 89 100 100 3.5-4.5 ~8395=92, 9893/8163=76...(16) QD2 LEU 79 - HZ PHE 45 far 0 28 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 11224 from cnoeabs.peaks (0.30, 7.00, 129.93 ppm; 5.46 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 42 + QE PHE 43 OK 99 99 100 100 2.3-4.6 8163=99, 10495/10683=50...(14) QD2 LEU 42 - HZ PHE 45 far 0 51 0 - 7.3-9.5 QD2 LEU 42 - HZ PHE 67 far 0 99 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 11225 from cnoeabs.peaks (7.19, 3.51, 38.81 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 11226 from cnoeabs.peaks (6.32, 3.51, 38.81 ppm; 6.71 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HB2 PHE 45 OK 100 100 100 100 3.2-5.5 4753/2.4=93...(8) Violated in 0 structures by 0.00 A. Peak 11227 from cnoeabs.peaks (6.34, 3.46, 38.81 ppm; 6.03 A): 1 out of 1 assignment used, quality = 0.65: QD TYR 119 + HB3 PHE 45 OK 65 65 100 99 3.7-6.4 2.2/11502=74, ~9818=64...(7) Violated in 2 structures by 0.02 A. Peak 11228 from cnoeabs.peaks (4.76, 7.01, 129.35 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 117 - HZ PHE 45 far 9 90 10 - 7.4-9.6 Violated in 20 structures by 1.74 A. Peak 11229 from cnoeabs.peaks (3.09, 7.01, 129.35 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: HA TYR 119 + HZ PHE 45 OK 100 100 100 100 2.5-6.0 9429=99, 9428/2.2=99...(14) HD3 ARG 49 + HZ PHE 45 OK 99 99 100 100 2.5-4.1 9828/2.2=97...(12) HE3 LYS 34 + HZ PHE 67 OK 27 30 95 93 3.6-7.5 ~10800=72, ~9800=72 HB3 ASP 30 - HZ PHE 67 lone 4 44 85 12 4.0-7.6 8450/4828=10 Violated in 0 structures by 0.00 A. Peak 11230 from cnoeabs.peaks (1.94, 7.01, 129.35 ppm; 5.43 A): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 122 + HZ PHE 45 OK 100 100 100 100 3.1-6.0 10322=100, 10321/2.2=94...(18) HB2 PRO 118 + HZ PHE 45 OK 78 78 100 100 2.0-3.9 ~10301=59, ~11550=49...(19) HB2 LYS 34 + HZ PHE 67 OK 42 42 100 98 3.0-4.7 10805/2.2=62, ~10800=54...(8) Violated in 0 structures by 0.00 A. Peak 11236 from cnoeabs.peaks (8.03, 7.08, 133.19 ppm; 6.18 A): 1 out of 1 assignment used, quality = 0.57: H VAL 73 + QD TYR 70 OK 57 60 100 95 4.9-6.1 ~6771=57, ~11538=51...(8) Violated in 0 structures by 0.00 A. Peak 11237 from cnoeabs.peaks (7.24, 7.14, 131.28 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 106 + QD PHE 106 OK 99 99 100 100 3.8-3.8 3.8=100 QD PHE 45 + QE PHE 45 OK 30 30 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 11238 from cnoeabs.peaks (7.24, 7.28, 131.68 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 11240 from cnoeabs.peaks (1.06, 7.28, 131.68 ppm; 6.03 A): 1 out of 2 assignments used, quality = 0.41: QG2 THR 110 + QE PHE 106 OK 41 68 100 59 3.5-5.7 9278=59 HG3 LYS 114 - QE PHE 106 far 0 99 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 11241 from cnoeabs.peaks (2.69, 7.16, 118.50 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 TYR 115 + QE TYR 115 OK 100 100 100 100 4.4-4.5 4.5=100 HB2 PHE 43 - QE TYR 115 far 0 100 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 11243 from cnoeabs.peaks (4.40, 0.63, 25.34 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.97: HA PRO 57 + QD2 LEU 64 OK 95 100 95 100 4.3-6.0 2.3/10593=93...(20) HA ILE 58 + QD2 LEU 64 OK 44 63 90 78 4.9-6.2 11448/9845=31...(10) HA ASN 96 - QD2 LEU 64 far 0 63 0 - 9.3-11.0 Violated in 2 structures by 0.02 A. Peak 11244 from cnoeabs.peaks (4.63, 0.63, 25.34 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 111 + QD2 LEU 64 OK 97 97 100 100 3.9-5.3 10181=92, 2.9/11014=71...(19) HG1 THR 110 - QD2 LEU 64 far 0 97 0 - 6.6-9.3 HA ASP 16 - QD2 LEU 64 far 0 99 0 - 7.5-14.8 HA GLN 62 - QD2 LEU 64 far 0 63 0 - 8.1-8.9 Violated in 5 structures by 0.05 A. Peak 11246 from cnoeabs.peaks (9.99, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.61: HE1 TRP 17 + HA3 GLY 15 OK 39 100 65 60 6.2-11.5 2.6/10960=40, ~10960=32 HE1 TRP 17 + HA2 GLY 15 OK 36 100 60 60 4.5-10.9 2.6/10960=39, ~10960=33 Violated in 8 structures by 0.77 A. Peak 11247 from cnoeabs.peaks (10.00, 2.99, 30.32 ppm; 6.57 A): 1 out of 1 assignment used, quality = 0.44: HE1 TRP 17 + HB3 HIS 14 OK 44 89 50 98 2.6-15.0 2.8/11248=81...(3) Violated in 11 structures by 1.74 A. Peak 11248 from cnoeabs.peaks (7.30, 2.99, 30.32 ppm; 6.24 A): 1 out of 1 assignment used, quality = 0.33: HZ2 TRP 17 + HB3 HIS 14 OK 33 96 40 86 2.8-15.5 2.8/11247=69, 5.0/11249=52 Violated in 17 structures by 2.85 A. Peak 11249 from cnoeabs.peaks (7.06, 2.99, 30.32 ppm; 6.64 A): 1 out of 1 assignment used, quality = 0.55: HD1 TRP 17 + HB3 HIS 14 OK 55 99 60 93 3.7-14.4 2.6/11247=80, 5.0/11248=63 Violated in 10 structures by 1.38 A. Peak 11252 from cnoeabs.peaks (9.99, 2.22, 31.89 ppm; 6.27 A): 1 out of 1 assignment used, quality = 0.90: * HE1 TRP 17 + HB3 PRO 12 OK 90 100 90 100 2.7-18.4 8040/1.8=100...(10) Violated in 3 structures by 1.03 A. Peak 11253 from cnoeabs.peaks (7.02, 4.33, 63.12 ppm; 6.13 A): 1 out of 1 assignment used, quality = 0.47: HH2 TRP 17 + HA PRO 12 OK 47 78 60 99 3.0-20.7 ~9771=67, ~11048=66...(5) Violated in 15 structures by 1.73 A. Peak 11254 from cnoeabs.peaks (7.02, 1.92, 27.30 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 17 - HG2 PRO 12 poor 17 68 25 - 5.2-20.2 HH2 TRP 17 - HG3 PRO 12 poor 17 68 25 - 4.0-20.1 QE PHE 43 - HG2 PRO 12 far 0 68 0 - 9.8-23.1 Violated in 15 structures by 1.61 A. Peak 11258 from cnoeabs.peaks (5.02, 3.65, 66.86 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 92 + HA THR 92 OK 100 100 100 100 3.4-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 11260 from cnoeabs.peaks (4.28, 1.14, 21.59 ppm; 2.84 A): 2 out of 6 assignments used, quality = 0.88: * HA THR 18 + QG2 THR 18 OK 84 96 100 87 2.0-3.2 10851=78, 3.0/11271=34, ~10851=9 HA ARG 89 + QG2 THR 92 OK 25 31 100 81 2.7-3.6 2999/2.1=32, 8947=31...(8) HB THR 99 - QG2 THR 92 far 3 33 10 - 3.4-9.1 HA SER 100 - QG2 THR 92 far 0 23 0 - 5.9-10.0 HA LEU 95 - QG2 THR 92 far 0 36 0 - 6.4-7.8 HA LEU 95 - QG2 THR 18 far 0 99 0 - 10.0-23.6 Violated in 4 structures by 0.01 A. Peak 11262 from cnoeabs.peaks (4.38, 1.14, 21.59 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 18 + QG2 THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HA ASN 96 - QG2 THR 92 far 0 38 0 - 6.2-7.6 HA ASP 65 - QG2 THR 92 far 0 22 0 - 8.4-10.1 HA ASN 96 - QG2 THR 18 far 0 100 0 - 9.5-22.3 Violated in 0 structures by 0.00 A. Peak 11263 from cnoeabs.peaks (1.14, 4.38, 70.33 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + HB THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 11264 from cnoeabs.peaks (4.29, 4.38, 70.33 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: * HA THR 18 + HB THR 18 OK 99 99 100 100 2.4-3.0 3.0=100 HA ILE 56 - HB THR 18 far 0 91 0 - 7.5-19.5 Violated in 0 structures by 0.00 A. Peak 11265 from cnoeabs.peaks (4.38, 4.38, 70.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 18 + HB THR 18 OK 100 100 - 100 Peak 11266 from cnoeabs.peaks (1.14, 4.29, 61.03 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + HA THR 18 OK 100 100 100 100 2.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 11267 from cnoeabs.peaks (4.28, 4.29, 61.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA THR 18 + HA THR 18 OK 99 99 - 100 Peak 11268 from cnoeabs.peaks (4.39, 4.29, 61.03 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 18 + HA THR 18 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 57 - HA THR 18 far 0 76 0 - 7.1-18.9 Violated in 0 structures by 0.00 A. Peak 11269 from cnoeabs.peaks (7.10, 4.29, 61.03 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 11270 from cnoeabs.peaks (7.11, 4.38, 70.33 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 11271 from cnoeabs.peaks (8.30, 1.14, 21.59 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.92: * H THR 18 + QG2 THR 18 OK 92 100 100 92 1.9-3.8 4.0=70, 3.0/10851=64 H THR 99 - QG2 THR 92 far 5 34 15 - 3.2-8.7 H GLN 25 - QG2 THR 18 far 0 63 0 - 5.9-16.1 H LEU 64 - QG2 THR 18 far 0 96 0 - 7.5-16.3 H LEU 64 - QG2 THR 92 far 0 33 0 - 7.9-9.6 H VAL 71 - QG2 THR 92 far 0 37 0 - 9.3-10.0 Violated in 2 structures by 0.01 A. Peak 11272 from cnoeabs.peaks (8.29, 4.38, 70.33 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.99: H THR 18 + HB THR 18 OK 99 99 100 100 2.5-3.8 3.9=100 H GLN 25 - HB THR 18 far 0 77 0 - 6.4-18.7 H LEU 64 - HB THR 18 far 0 99 0 - 9.0-18.6 Violated in 0 structures by 0.00 A. Peak 11273 from cnoeabs.peaks (8.28, 4.29, 61.03 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.85: H THR 18 + HA THR 18 OK 85 85 100 100 2.7-2.9 3.0=100 H GLN 25 - HA THR 18 far 0 98 0 - 8.2-17.0 Violated in 0 structures by 0.00 A. Peak 11289 from cnoeabs.peaks (6.54, 0.58, 16.80 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 22 - QG2 ILE 58 far 0 99 0 - 8.6-15.1 Violated in 20 structures by 5.71 A. Peak 11296 from cnoeabs.peaks (4.58, 1.26, 25.29 ppm; 5.54 A): 0 out of 3 assignments used, quality = 0.00: HA MET 59 - HG2 LYS 61 poor 18 71 25 - 6.0-8.3 HA MET 59 - HG3 LYS 61 far 3 67 5 - 6.1-8.1 HA HIS 10 - HG2 LYS 61 far 0 68 0 - 9.1-31.7 Violated in 20 structures by 0.53 A. Peak 11298 from cnoeabs.peaks (5.02, 3.06, 38.91 ppm; 6.21 A): 0 out of 1 assignment used, quality = 0.00: HG1 THR 92 - HB3 ASP 65 far 0 65 0 - 8.9-12.7 Violated in 20 structures by 4.23 A. Peak 11299 from cnoeabs.peaks (5.03, 2.97, 38.91 ppm; 6.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 11300 from cnoeabs.peaks (7.33, 4.55, 55.40 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.87: H ASP 30 + HA GLU 28 OK 87 87 100 100 3.7-4.5 10853/3.0=91...(4) H ARG 35 - HA GLU 28 lone 1 92 40 2 6.9-9.0 H ARG 109 - HA MET 59 far 0 40 0 - 9.6-11.5 QD TYR 115 - HA MET 59 far 0 37 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 11303 from cnoeabs.peaks (4.42, 0.91, 21.64 ppm; 4.25 A): 1 out of 6 assignments used, quality = 0.92: HA ILE 58 + QG1 VAL 63 OK 92 92 100 100 4.1-4.7 8363/2.1=84...(19) HA PRO 57 - QG1 VAL 53 far 0 62 0 - 5.4-7.2 HA ASP 40 - QG1 VAL 53 far 0 63 0 - 5.8-9.2 HA PRO 57 - QG1 VAL 63 far 0 99 0 - 6.8-7.5 HA ILE 58 - QG1 VAL 53 far 0 54 0 - 7.9-9.7 HA ASP 30 - QG1 VAL 63 far 0 60 0 - 8.6-11.7 Violated in 15 structures by 0.11 A. Peak 11305 from cnoeabs.peaks (4.31, 0.91, 22.18 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.82: HA ILE 56 + QG1 VAL 53 OK 82 100 100 82 2.7-4.0 3.8/9871=38, 9876=26...(8) HA PRO 12 - QG1 VAL 63 far 0 57 0 - 5.9-15.9 HA ILE 56 - QG1 VAL 63 far 0 65 0 - 6.3-7.3 HA THR 18 - QG1 VAL 63 far 0 44 0 - 7.5-12.9 HA THR 18 - QG1 VAL 53 far 0 78 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 11306 from cnoeabs.peaks (4.35, 0.93, 20.65 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 65 + QG2 VAL 63 OK 100 100 100 100 3.5-4.0 3.0/11453=84...(11) HB THR 18 - QG2 VAL 63 far 3 60 5 - 6.2-14.9 HA PRO 12 - QG2 VAL 63 far 0 60 0 - 8.1-15.6 HA ASN 96 - QG2 VAL 63 far 0 78 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 11308 from cnoeabs.peaks (4.06, 1.90, 33.14 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 25 + HB2 LYS 24 OK 58 89 95 69 3.9-5.3 10890/3.0=27...(6) HA LEU 26 - HB2 LYS 24 far 0 97 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 11309 from cnoeabs.peaks (4.06, 1.80, 33.14 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.3-2.7 3.0=100 HA GLN 25 - HB3 LYS 24 far 4 89 5 - 4.7-5.8 HA LEU 26 - HB3 LYS 24 far 0 97 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 11310 from cnoeabs.peaks (4.06, 1.41, 24.28 ppm; 3.48 A): 2 out of 4 assignments used, quality = 0.98: * HA LYS 24 + HG2 LYS 24 OK 97 100 100 97 2.5-4.2 4.0=64, 11312/11364=60...(9) HA GLN 25 + HG2 LYS 24 OK 41 89 60 78 3.7-6.5 10890=31, 10889/1.8=24...(10) HA GLU 90 - HG3 LYS 93 far 4 76 5 - 4.3-5.6 HA LEU 26 - HG2 LYS 24 far 0 97 0 - 6.7-9.8 Violated in 3 structures by 0.06 A. Peak 11311 from cnoeabs.peaks (4.06, 1.30, 24.28 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HG3 LYS 24 OK 99 100 100 99 3.2-4.2 11320/1.8=76, 4.0=75...(6) HA GLN 25 + HG3 LYS 24 OK 55 89 85 72 3.3-6.0 2.9/11373=30...(7) HA LEU 26 - HG3 LYS 24 far 0 97 0 - 7.1-9.1 Violated in 3 structures by 0.03 A. Peak 11312 from cnoeabs.peaks (4.06, 1.63, 29.31 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.99: * HA LYS 24 + HD2 LYS 24 OK 99 100 100 99 2.2-4.0 11319=74, 3.0/10910=61...(8) HA GLN 25 - HD2 LYS 24 far 4 89 5 - 3.9-6.9 HA LEU 26 - HD2 LYS 24 far 0 97 0 - 7.7-10.0 Violated in 18 structures by 0.23 A. Peak 11313 from cnoeabs.peaks (4.06, 4.06, 59.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 24 + HA LYS 24 OK 100 100 - 100 Peak 11314 from cnoeabs.peaks (3.06, 4.06, 59.94 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.95: HB2 TYR 27 + HA LYS 24 OK 95 100 100 95 2.1-4.0 2.6/11340=61...(12) Violated in 0 structures by 0.00 A. Peak 11315 from cnoeabs.peaks (2.93, 4.06, 59.94 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 14 - HA LYS 24 far 0 99 0 - 6.8-22.2 HD2 ARG 35 - HA LYS 24 far 0 83 0 - 7.1-12.2 Violated in 20 structures by 5.18 A. Peak 11316 from cnoeabs.peaks (2.13, 4.06, 59.94 ppm; 5.25 A): 0 out of 1 assignment used, quality = 0.00: HG LEU 29 - HA LYS 24 far 0 81 0 - 7.0-9.9 Violated in 20 structures by 2.35 A. Peak 11317 from cnoeabs.peaks (1.90, 4.06, 59.94 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 24 + HA LYS 24 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 36 - HA LYS 24 far 0 68 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 11318 from cnoeabs.peaks (1.78, 4.06, 59.94 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 24 + HA LYS 24 OK 81 81 100 100 2.3-2.7 3.0=100 HB3 ARG 35 - HA LYS 24 far 0 98 0 - 7.4-11.1 HG LEU 39 - HA LYS 24 far 0 100 0 - 9.5-10.8 HB3 ARG 55 - HA LYS 24 far 0 100 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 11319 from cnoeabs.peaks (1.63, 4.06, 59.94 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HA LYS 24 OK 100 100 100 100 2.2-4.0 11312=100, 10910/3.0=72...(8) HB3 LEU 26 - HA LYS 24 far 0 99 0 - 5.6-7.0 Violated in 3 structures by 0.02 A. Peak 11320 from cnoeabs.peaks (1.44, 4.06, 59.94 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.61: HG2 LYS 24 + HA LYS 24 OK 61 63 100 97 2.5-4.2 4.0=69, 3.0/11312=58...(8) HG2 LYS 36 - HA LYS 24 far 0 63 0 - 7.6-10.8 Violated in 5 structures by 0.07 A. Peak 11321 from cnoeabs.peaks (1.31, 4.06, 59.94 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HA LYS 24 OK 100 100 100 100 3.2-4.2 4.0=100 Violated in 2 structures by 0.01 A. Peak 11322 from cnoeabs.peaks (1.90, 1.90, 33.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 24 + HB2 LYS 24 OK 100 100 - 100 Peak 11323 from cnoeabs.peaks (1.81, 1.90, 33.14 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: HB3 LYS 24 + HB2 LYS 24 OK 97 97 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11324 from cnoeabs.peaks (1.63, 1.90, 33.14 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HB2 LYS 24 OK 100 100 100 100 3.1-3.5 3.7=100 HB3 LEU 26 - HB2 LYS 24 far 0 100 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 11325 from cnoeabs.peaks (1.42, 1.90, 33.14 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.97: HG2 LYS 24 + HB2 LYS 24 OK 97 97 100 100 2.4-3.0 3.0=100 HB2 ARG 35 - HB2 LYS 24 far 0 89 0 - 9.2-13.7 HG2 LYS 36 - HB2 LYS 24 far 0 97 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 11326 from cnoeabs.peaks (1.31, 1.90, 33.14 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 11327 from cnoeabs.peaks (2.94, 1.80, 33.14 ppm; 6.05 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 14 - HB3 LYS 24 far 0 93 0 - 8.2-22.0 HD2 ARG 35 - HB3 LYS 24 far 0 65 0 - 9.0-14.3 Violated in 20 structures by 4.88 A. Peak 11328 from cnoeabs.peaks (1.90, 1.80, 33.14 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 24 + HB3 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 36 - HB3 LYS 24 far 0 68 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 11329 from cnoeabs.peaks (1.79, 1.80, 33.14 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 24 + HB3 LYS 24 OK 99 99 - 100 Peak 11330 from cnoeabs.peaks (1.64, 1.80, 33.14 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HB3 LYS 24 OK 99 99 100 100 1.9-2.5 3.7=100 HB3 LEU 26 - HB3 LYS 24 far 0 100 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 11331 from cnoeabs.peaks (1.42, 1.80, 33.14 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.93: HG2 LYS 24 + HB3 LYS 24 OK 93 93 100 100 2.4-2.9 3.0=100 HB2 ARG 35 - HB3 LYS 24 far 0 81 0 - 8.4-13.6 HG2 LYS 36 - HB3 LYS 24 far 0 93 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 11332 from cnoeabs.peaks (1.30, 1.80, 33.14 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11333 from cnoeabs.peaks (2.93, 1.41, 24.28 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.91: HE3 LYS 93 + HG3 LYS 93 OK 79 79 100 100 2.0-3.6 3.8=100 HE2 LYS 93 + HG3 LYS 93 OK 59 59 100 100 2.1-3.7 3.8=100 HD2 ARG 35 - HG2 LYS 24 far 0 95 0 - 7.1-12.1 HB2 HIS 14 - HG2 LYS 24 far 0 100 0 - 9.4-22.8 Violated in 0 structures by 0.00 A. Peak 11334 from cnoeabs.peaks (1.30, 1.41, 24.28 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 104 - HG3 LYS 93 far 0 61 0 - 8.6-10.1 HG LEU 87 - HG3 LYS 93 far 0 90 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 11335 from cnoeabs.peaks (2.93, 1.30, 24.28 ppm; 3.40 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 35 - HG3 LYS 24 far 0 87 0 - 8.5-13.5 Violated in 20 structures by 7.88 A. Peak 11336 from cnoeabs.peaks (1.90, 1.30, 24.28 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 LYS 36 - HG3 LYS 24 far 0 76 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 11337 from cnoeabs.peaks (1.62, 1.30, 24.28 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.8-2.9 10914=99, 11364/1.8=69...(12) HB3 LEU 26 - HG3 LYS 24 far 0 93 0 - 7.8-9.6 Violated in 18 structures by 0.07 A. Peak 11338 from cnoeabs.peaks (1.30, 1.30, 24.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HG3 LYS 24 OK 100 100 - 100 Peak 11339 from cnoeabs.peaks (1.42, 1.30, 24.28 ppm; 2.57 A): 1 out of 2 assignments used, quality = 0.99: HG2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HG3 LYS 24 far 0 95 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 11340 from cnoeabs.peaks (7.19, 4.06, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.87: * QD TYR 27 + HA LYS 24 OK 87 92 100 95 2.0-4.5 2.6/11314=74...(9) H LYS 36 - HA LYS 24 far 0 100 0 - 8.2-10.7 Violated in 1 structures by 0.00 A. Peak 11341 from cnoeabs.peaks (7.19, 1.90, 33.14 ppm; 5.55 A): 1 out of 3 assignments used, quality = 0.77: QD TYR 27 + HB2 LYS 24 OK 77 97 80 100 2.3-6.7 11340/3.0=87, ~11314=59...(13) HE3 TRP 17 - HB2 LYS 24 far 0 65 0 - 9.6-22.8 H LYS 36 - HB2 LYS 24 far 0 100 0 - 9.8-13.1 Violated in 14 structures by 0.42 A. Peak 11342 from cnoeabs.peaks (7.34, 1.80, 33.14 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 43 - HB3 LYS 24 far 0 95 0 - 8.9-13.2 H ASP 30 - HB3 LYS 24 far 0 60 0 - 9.5-11.8 Violated in 20 structures by 5.24 A. Peak 11344 from cnoeabs.peaks (7.40, 1.30, 24.28 ppm; 6.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 11345 from cnoeabs.peaks (7.39, 1.63, 29.31 ppm; 5.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 11346 from cnoeabs.peaks (7.34, 4.06, 59.94 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 43 - HA LYS 24 far 0 98 0 - 7.5-11.2 Violated in 20 structures by 4.63 A. Peak 11347 from cnoeabs.peaks (7.83, 4.06, 59.94 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.97: * H TYR 27 + HA LYS 24 OK 89 95 100 94 3.2-3.5 3.9/11314=47...(13) H LEU 26 + HA LYS 24 OK 73 99 100 74 4.3-4.9 10895/3.6=32...(11) H TRP 17 - HA LYS 24 far 0 100 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 11348 from cnoeabs.peaks (8.30, 4.06, 59.94 ppm; 5.70 A): 0 out of 1 assignment used, quality = 0.00: H THR 18 - HA LYS 24 far 0 100 0 - 9.2-19.5 Violated in 20 structures by 8.71 A. Peak 11349 from cnoeabs.peaks (7.44, 1.90, 33.14 ppm; 5.56 A): 0 out of 0 assignments used, quality = 0.00: Peak 11350 from cnoeabs.peaks (7.73, 1.90, 33.14 ppm; 5.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 11351 from cnoeabs.peaks (8.43, 1.90, 33.14 ppm; 5.39 A): 0 out of 2 assignments used, quality = 0.00: H GLY 31 - HB2 LYS 24 far 0 57 0 - 9.0-11.7 H GLY 15 - HB2 LYS 24 far 0 63 0 - 9.3-19.6 Violated in 20 structures by 4.64 A. Peak 11352 from cnoeabs.peaks (7.42, 1.80, 33.14 ppm; 5.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 11353 from cnoeabs.peaks (7.84, 1.80, 33.14 ppm; 5.61 A): 2 out of 3 assignments used, quality = 0.91: H TYR 27 + HB3 LYS 24 OK 74 81 100 92 4.5-5.6 11359/10910=59...(8) H LEU 26 + HB3 LYS 24 OK 65 93 95 73 5.9-6.5 11347/3.0=41...(3) H TRP 17 - HB3 LYS 24 far 0 100 0 - 8.8-17.9 Violated in 0 structures by 0.00 A. Peak 11354 from cnoeabs.peaks (8.29, 1.80, 33.14 ppm; 5.40 A): 1 out of 3 assignments used, quality = 0.95: H GLN 25 + HB3 LYS 24 OK 95 95 100 100 3.8-4.5 4.6=100 H THR 18 - HB3 LYS 24 far 0 92 0 - 9.1-20.2 H ASP 32 - HB3 LYS 24 far 0 68 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 11356 from cnoeabs.peaks (8.10, 1.41, 24.28 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: H ASN 96 - HG3 LYS 93 far 10 68 15 - 5.3-7.7 H ASP 16 - HG2 LYS 24 far 0 100 0 - 7.9-19.6 Violated in 20 structures by 1.61 A. Peak 11359 from cnoeabs.peaks (7.83, 1.63, 29.31 ppm; 6.16 A): 1 out of 3 assignments used, quality = 0.89: H TYR 27 + HD2 LYS 24 OK 89 95 100 94 4.5-6.9 11347/11312=52...(7) H LEU 26 - HD2 LYS 24 far 15 99 15 - 5.3-7.9 H TRP 17 - HD2 LYS 24 far 0 100 0 - 8.6-19.2 Violated in 16 structures by 0.29 A. Peak 11360 from cnoeabs.peaks (8.29, 1.63, 29.31 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.89: H GLN 25 + HD2 LYS 24 OK 89 89 100 100 2.3-6.1 3.6/11312=96...(8) H THR 18 - HD2 LYS 24 far 0 97 0 - 8.9-19.4 Violated in 4 structures by 0.02 A. Peak 11361 from cnoeabs.peaks (2.93, 1.63, 29.31 ppm; 2.52 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 35 - HD2 LYS 24 far 0 83 0 - 8.4-14.6 HB2 HIS 14 - HD2 LYS 24 far 0 99 0 - 9.7-23.5 Violated in 20 structures by 8.98 A. Peak 11362 from cnoeabs.peaks (1.90, 1.63, 29.31 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.97: HB2 LYS 24 + HD2 LYS 24 OK 97 100 100 97 3.1-3.5 3.7=53, 3.0/11364=52...(11) HB2 LYS 36 - HD2 LYS 24 far 0 57 0 - 7.8-12.7 HB2 GLN 62 - HD2 LYS 24 far 0 76 0 - 9.5-19.0 Violated in 20 structures by 0.24 A. Peak 11363 from cnoeabs.peaks (1.63, 1.63, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 24 + HD2 LYS 24 OK 100 100 - 100 Peak 11364 from cnoeabs.peaks (1.41, 1.63, 29.31 ppm; 2.67 A): 1 out of 3 assignments used, quality = 0.99: HG2 LYS 24 + HD2 LYS 24 OK 99 100 100 99 2.7-2.9 10905=86, 1.8/11365=63...(11) HG2 LYS 36 - HD2 LYS 24 far 0 100 0 - 8.6-14.3 HB2 ARG 35 - HD2 LYS 24 far 0 97 0 - 9.6-15.2 Violated in 20 structures by 0.10 A. Peak 11365 from cnoeabs.peaks (1.30, 1.63, 29.31 ppm; 2.69 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HD2 LYS 24 OK 99 100 100 99 2.8-2.9 11337=84, 1.8/11364=65...(11) Violated in 20 structures by 0.21 A. Peak 11366 from cnoeabs.peaks (7.39, 4.06, 59.94 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 11367 from cnoeabs.peaks (4.04, 3.06, 38.91 ppm; 5.40 A): 3 out of 9 assignments used, quality = 0.99: HA LYS 24 + HB2 TYR 27 OK 88 89 100 100 2.1-4.0 11314=83, 11340/2.6=74...(12) HA GLN 25 + HB2 TYR 27 OK 82 100 85 96 5.1-6.7 11460/6104=71...(10) HA LEU 26 + HB2 TYR 27 OK 54 63 90 95 5.5-6.5 3.6/6096=73, 2.9/290=34...(12) HA LEU 26 - HB3 ASP 65 poor 19 34 55 - 4.1-7.0 HA GLN 25 - HB3 ASP 65 far 0 65 0 - 7.4-11.2 HA GLU 37 - HB2 TYR 27 far 0 78 0 - 7.5-12.4 HA VAL 63 - HB3 ASP 65 far 0 52 0 - 8.4-8.9 HD2 PRO 33 - HB2 PHE 67 far 0 29 0 - 9.2-11.3 HA GLN 25 - HB2 PHE 67 far 0 31 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 11368 from cnoeabs.peaks (4.05, 2.97, 38.91 ppm; 5.01 A): 3 out of 9 assignments used, quality = 1.00: HA LYS 24 + HB3 TYR 27 OK 97 97 100 100 2.2-3.8 11314/1.8=91...(10) HA GLN 25 + HB3 TYR 27 OK 81 99 90 91 5.0-6.7 11460/4.7=58, 202/3.9=34...(10) HA LEU 26 + HB3 TYR 27 OK 33 81 55 75 5.5-6.5 2.9/297=28, ~290=23...(8) HA LEU 26 - HB3 PHE 67 poor 18 22 80 - 4.7-7.3 HA GLN 25 - HB3 PHE 67 far 0 32 0 - 8.8-11.4 HA LYS 34 - HB3 TYR 27 far 0 73 0 - 8.8-12.6 HA GLU 37 - HB3 TYR 27 far 0 60 0 - 9.1-11.9 HD2 PRO 33 - HB3 TYR 27 far 0 100 0 - 9.3-13.1 HD2 PRO 33 - HB3 PHE 67 far 0 33 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 11370 from cnoeabs.peaks (2.92, 1.90, 33.14 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 14 - HB2 LYS 24 far 0 99 0 - 9.0-22.2 HD2 ARG 35 - HB2 LYS 24 far 0 99 0 - 9.1-14.3 Violated in 20 structures by 3.84 A. Peak 11371 from cnoeabs.peaks (4.65, 1.90, 33.14 ppm; 5.05 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 16 - HB2 LYS 24 far 0 63 0 - 6.2-17.8 HA GLN 62 - HB2 LYS 24 far 0 99 0 - 8.7-14.2 Violated in 20 structures by 5.09 A. Peak 11372 from cnoeabs.peaks (2.44, 1.30, 24.28 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.87: HG3 GLU 28 + HG3 LYS 24 OK 87 97 90 100 2.2-6.5 10862=81, 8054/1.8=76...(11) Violated in 3 structures by 0.19 A. Peak 11373 from cnoeabs.peaks (2.08, 1.30, 24.28 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.72: HB3 GLN 25 + HG3 LYS 24 OK 72 87 100 83 5.4-6.0 2.9/10889=38, ~10890=29...(7) HB2 LEU 26 - HG3 LYS 24 far 0 100 0 - 7.2-8.5 HB3 LYS 36 - HG3 LYS 24 far 0 95 0 - 8.9-12.0 HB3 GLN 62 - HG3 LYS 24 far 0 98 0 - 9.4-14.7 Violated in 20 structures by 0.18 A. Peak 11374 from cnoeabs.peaks (4.54, 7.96, 57.75 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 11375 from cnoeabs.peaks (1.21, 0.63, 25.34 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.88: QG2 THR 107 + QD2 LEU 64 OK 88 92 100 96 3.2-4.2 9254/8372=37...(15) HB3 LEU 108 - QD2 LEU 64 poor 17 85 20 - 3.7-6.1 QD1 LEU 26 - QD2 LEU 64 poor 14 68 20 - 4.0-6.1 HG12 ILE 56 - QD2 LEU 64 far 0 100 0 - 5.6-8.0 HG12 ILE 101 - QD2 LEU 64 far 0 68 0 - 6.2-10.3 HG13 ILE 56 - QD2 LEU 64 far 0 100 0 - 6.5-8.2 Violated in 1 structures by 0.01 A. Peak 11376 from cnoeabs.peaks (0.64, 1.17, 23.77 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 64 + QD1 LEU 69 OK 98 100 100 98 3.0-3.7 8478/2.1=61...(21) QD2 LEU 79 - QD1 LEU 69 far 0 89 0 - 6.3-7.6 QD1 LEU 126 - QD1 LEU 69 far 0 100 0 - 8.5-9.9 Violated in 11 structures by 0.11 A. Peak 11377 from cnoeabs.peaks (0.64, 1.90, 41.39 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 64 + HB3 LEU 69 OK 99 99 100 100 4.2-5.1 11376/3.2=90...(15) QD2 LEU 66 - HB3 LEU 69 poor 18 60 30 - 5.5-6.4 QD2 LEU 39 - HB3 LEU 69 far 9 63 15 - 5.6-6.7 QD2 LEU 79 - HB3 LEU 69 far 0 83 0 - 6.2-8.5 QD1 LEU 126 - HB3 LEU 69 far 0 100 0 - 8.3-10.9 Violated in 3 structures by 0.01 A. Peak 11378 from cnoeabs.peaks (0.64, 1.38, 41.39 ppm; 6.02 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 64 + HB2 LEU 69 OK 100 100 100 100 3.8-5.1 11376/3.2=99...(16) QD2 LEU 79 - HB2 LEU 69 far 9 89 10 - 6.5-9.3 QD1 LEU 126 - HB2 LEU 69 far 0 100 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 11379 from cnoeabs.peaks (2.70, 0.52, 22.80 ppm; 6.20 A): 5 out of 7 assignments used, quality = 1.00: HB3 TYR 115 + QD1 LEU 42 OK 95 95 100 100 2.6-4.5 2.9/10279=94...(15) HB3 MET 46 + QD1 LEU 42 OK 89 89 100 100 2.3-4.4 3.0/8151=96...(14) HB2 PHE 43 + QD1 LEU 42 OK 89 89 100 100 5.5-6.2 3.0/8157=92, 3.8/6329=89...(8) HB3 TYR 70 + QD1 LEU 42 OK 62 71 100 88 5.2-6.8 ~8152=58, ~8152=36...(8) HB2 PHE 38 + QD1 LEU 42 OK 23 71 50 66 6.2-7.5 4.5/8159=43, 5.8/8159=23...(4) HB3 GLU 120 - QD1 LEU 42 poor 16 78 30 67 6.6-8.3 3.6/9439=66 HB3 CYS 121 - QD1 LEU 42 far 0 99 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 11382 from cnoeabs.peaks (1.43, 2.22, 36.00 ppm; 4.87 A): 2 out of 6 assignments used, quality = 0.90: HG2 LYS 24 + HG2 GLU 28 OK 77 81 95 100 2.4-7.2 8054/1.8=82, ~11372=65...(15) HG2 LYS 36 + HG2 GLU 37 OK 58 61 95 100 3.1-7.1 2.9/10800=82, ~9800=64...(10) HB2 ARG 35 - HG2 GLU 37 far 0 46 0 - 6.6-8.8 HB2 ARG 35 - HG2 GLU 28 far 0 63 0 - 6.7-10.3 HG2 LYS 36 - HG2 GLU 28 far 0 81 0 - 7.8-11.9 HB3 LYS 123 - HG2 GLU 37 far 0 65 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 11385 from cnoeabs.peaks (1.24, 6.70, 117.94 ppm; 6.62 A): 0 out of 2 assignments used, quality = 0.00: HD3 LYS 123 - QE TYR 70 lone 1 90 30 2 5.6-10.0 HB2 LEU 132 - QE TYR 70 far 0 68 0 - 8.3-14.9 Violated in 18 structures by 1.11 A. Peak 11386 from cnoeabs.peaks (2.85, 6.70, 117.94 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 CYS 121 - QE TYR 70 lone 1 92 65 2 6.0-12.3 Violated in 19 structures by 1.10 A. Peak 11389 from cnoeabs.peaks (4.37, 3.60, 44.61 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.62: HA ASP 30 + HA2 GLY 31 OK 62 90 100 69 4.5-4.6 9770/3.5=41, ~6144=27, ~6143=27 Violated in 20 structures by 0.49 A. Peak 11393 from cnoeabs.peaks (1.73, 0.96, 19.03 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.97: HB2 ARG 49 + QG2 THR 51 OK 97 97 100 100 1.9-3.8 3.0/8226=79...(13) HG LEU 66 - QG2 THR 51 far 0 99 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 11395 from cnoeabs.peaks (7.71, 1.96, 30.27 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: H GLN 62 + HB2 LYS 61 OK 95 95 100 100 3.6-4.5 4.6=100 H SER 100 - HB2 LYS 61 far 0 97 0 - 8.0-14.1 Violated in 0 structures by 0.00 A. Peak 11397 from cnoeabs.peaks (8.99, 2.29, 33.54 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: H MET 59 + HG3 GLN 62 OK 78 78 100 99 3.8-6.6 8338/4.9=83...(11) H MET 59 + HG2 GLN 62 OK 76 77 100 98 4.4-7.0 8338/4.9=83...(10) Violated in 0 structures by 0.00 A. Peak 11399 from cnoeabs.peaks (4.58, 2.29, 33.54 ppm; 5.36 A): 2 out of 5 assignments used, quality = 0.77: HA MET 59 + HG2 GLN 62 OK 54 89 75 82 5.4-8.3 3.0/11397=23...(11) HA MET 59 + HG3 GLN 62 OK 50 88 75 76 5.5-7.5 3.0/11397=23...(9) HA LEU 97 - HG3 GLN 62 poor 19 70 75 36 4.4-7.7 3.7/8344=27, 8311/9852=9 HA LEU 97 - HG2 GLN 62 poor 13 71 70 26 4.2-8.9 3194/10131=17...(3) HA ASN 130 - HB3 MET 113 far 0 55 0 - 9.0-11.9 Violated in 5 structures by 0.37 A. Peak 11400 from cnoeabs.peaks (8.34, 3.08, 43.05 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + HA2 GLY 78 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11401 from cnoeabs.peaks (7.64, 0.71, 25.72 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: H VAL 82 + QD1 LEU 87 OK 97 97 100 100 2.9-5.0 6896/8882=86...(27) H LYS 93 - QD1 LEU 87 far 0 83 0 - 7.9-9.8 Violated in 4 structures by 0.02 A. Peak 11402 from cnoeabs.peaks (7.34, 0.71, 25.72 ppm; 5.59 A): 2 out of 3 assignments used, quality = 0.95: H GLY 77 + QD1 LEU 87 OK 83 83 100 100 4.0-5.2 3.6/8903=84...(15) H GLU 81 + QD1 LEU 87 OK 73 97 75 100 4.7-7.0 8776/8882=84...(6) H ARG 109 - QD1 LEU 87 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 11403 from cnoeabs.peaks (6.77, 0.71, 25.72 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.83: H LYS 76 + QD1 LEU 87 OK 83 83 100 100 4.0-4.7 3.0/8903=87...(21) QE TYR 112 - QD1 LEU 87 far 0 96 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 11404 from cnoeabs.peaks (7.77, 0.71, 22.21 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.85: H GLU 90 + QD2 LEU 87 OK 85 85 100 100 3.7-5.1 8954=74, 3.9/8898=61...(14) Violated in 14 structures by 0.33 A. Peak 11406 from cnoeabs.peaks (6.79, 1.30, 26.06 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: H LYS 76 + HG LEU 87 OK 100 100 100 100 6.0-7.5 8823/11566=89, ~8903=86...(17) QE TYR 112 + HG LEU 79 OK 79 79 100 100 3.9-5.2 ~8717=98, ~8719=97...(14) HZ3 TRP 17 - HG13 ILE 58 far 3 50 5 - 7.6-17.4 HZ3 TRP 17 - HG12 ILE 58 far 2 39 5 - 7.7-17.1 HE21 GLN 133 - HG LEU 79 far 0 72 0 - 8.7-10.8 H LYS 76 - HG LEU 79 far 0 84 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 11407 from cnoeabs.peaks (7.54, 1.23, 42.32 ppm; 6.75 A): 3 out of 3 assignments used, quality = 1.00: H TRP 88 + HB3 LEU 87 OK 100 100 100 100 4.0-4.6 4.6=100 H ILE 91 + HB3 LEU 87 OK 97 97 100 100 4.0-5.9 11024/8808=90, ~11690=71...(12) H LYS 86 + HB3 LEU 87 OK 92 92 100 100 5.9-6.3 4.7/7002=97...(12) Violated in 0 structures by 0.00 A. Peak 11408 from cnoeabs.peaks (4.16, 0.71, 22.21 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 76 + QD2 LEU 87 OK 100 100 100 100 3.0-5.5 8903/2.1=91...(35) HA TRP 88 + QD2 LEU 87 OK 28 92 30 100 2.5-6.3 8826/10055=63...(20) HG1 THR 74 - QD2 LEU 87 far 0 92 0 - 8.2-10.8 Violated in 4 structures by 0.02 A. Peak 11413 from cnoeabs.peaks (0.34, 1.61, 42.32 ppm; 6.18 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 91 + HB2 LEU 87 OK 97 97 100 100 2.4-5.5 10066/3.2=90...(21) QD2 LEU 42 - HB3 LEU 64 far 0 67 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 11414 from cnoeabs.peaks (2.42, 4.27, 54.31 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: HG2 MET 68 + HA LEU 95 OK 97 97 100 100 4.3-5.7 3.3/8420=97, 8428/3.9=96...(19) HG3 GLN 133 + HA ALA 135 OK 51 86 60 100 7.2-7.9 10433/3.6=92...(8) HG3 GLU 131 - HA ALA 135 poor 18 63 35 84 6.8-8.6 ~9556=44, 10320/2.1=44...(6) HG3 GLN 25 - HA LEU 95 far 13 85 15 - 7.2-12.4 HG2 GLN 133 - HA ALA 135 far 0 86 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 11415 from cnoeabs.peaks (3.65, 1.70, 42.25 ppm; 6.50 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 95 OK 100 100 100 100 2.2-5.5 9067/3.1=100...(23) HA2 GLY 94 + HB3 LEU 95 OK 95 95 100 100 5.5-6.5 3.5/7117=100...(15) Violated in 0 structures by 0.00 A. Peak 11416 from cnoeabs.peaks (7.15, 0.78, 22.56 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.64: QD TYR 117 + QD1 LEU 79 OK 64 99 65 100 3.9-6.9 8716/2.1=87, ~9981=55...(15) QD TYR 117 - QD2 LEU 126 far 0 53 0 - 5.6-11.3 QD TYR 117 - QG2 THR 74 far 0 85 0 - 6.5-9.5 QD PHE 106 - QD1 LEU 79 far 0 90 0 - 7.4-9.4 QE TYR 115 - QD1 LEU 79 far 0 100 0 - 8.4-10.6 QE TYR 115 - QD2 LEU 95 far 0 96 0 - 8.5-10.4 Violated in 19 structures by 0.86 A. Peak 11417 from cnoeabs.peaks (9.20, 0.82, 26.88 ppm; 6.39 A): 1 out of 2 assignments used, quality = 0.97: H ASP 65 + QD1 LEU 95 OK 97 97 100 100 1.9-4.6 9853/2.1=95, ~8385=58...(16) H TYR 112 - QD1 LEU 95 poor 12 96 25 52 6.8-9.5 9919/10097=39...(3) Violated in 0 structures by 0.00 A. Peak 11424 from cnoeabs.peaks (6.89, 1.60, 41.43 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 25 - HB2 LEU 97 far 0 100 0 - 8.0-15.6 Violated in 20 structures by 5.49 A. Peak 11426 from cnoeabs.peaks (3.63, 1.26, 41.43 ppm; 5.55 A): 1 out of 3 assignments used, quality = 0.83: HA THR 92 + HB3 LEU 97 OK 83 83 100 100 1.9-5.2 3.2/10105=93...(42) HA2 GLY 94 - HB3 LEU 97 far 0 100 0 - 7.4-9.8 HA LYS 61 - HB3 LEU 97 far 0 93 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 11427 from cnoeabs.peaks (4.37, 0.85, 22.50 ppm; 3.79 A): 2 out of 6 assignments used, quality = 0.90: HA ASP 65 + QD1 LEU 64 OK 70 73 100 96 3.4-4.3 8386/2.1=60, 3.0/6627=53...(10) HA ASN 96 + QD2 LEU 97 OK 68 98 70 99 3.9-5.6 7150/7159=65...(19) HA ASP 65 - QD2 LEU 97 far 0 95 0 - 5.4-11.3 HA ASN 96 - QD1 LEU 64 far 0 78 0 - 7.1-9.0 HA ASP 30 - QD1 LEU 64 far 0 59 0 - 9.3-11.1 HA ASP 30 - QD2 LEU 97 far 0 81 0 - 9.7-14.5 Violated in 1 structures by 0.01 A. Peak 11430 from cnoeabs.peaks (3.13, -0.23, 40.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HA LEU 39 + HB2 LEU 42 OK 97 97 100 100 3.4-4.0 825=95, 6304/3.8=87...(9) HB2 TYR 70 + HB2 LEU 42 OK 24 89 55 48 6.7-8.4 8152/3.1=41, ~11379=11 Violated in 0 structures by 0.00 A. Peak 11431 from cnoeabs.peaks (-0.23, 0.81, 26.98 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 42 + HG LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11433 from cnoeabs.peaks (-0.01, 0.52, 22.80 ppm; 6.40 A): 1 out of 1 assignment used, quality = 0.54: QD1 LEU 39 + QD1 LEU 42 OK 54 57 95 100 6.4-7.4 ~8122=93, 11434/2.1=80...(11) Violated in 19 structures by 0.48 A. Peak 11434 from cnoeabs.peaks (0.00, 0.31, 25.30 ppm; 6.02 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 39 + QD2 LEU 42 OK 87 87 100 100 4.2-5.5 2.1/8122=95, ~11439=89...(15) Violated in 0 structures by 0.00 A. Peak 11436 from cnoeabs.peaks (0.30, 3.14, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 42 + HA LEU 39 OK 97 97 100 100 2.2-3.6 11062=100, 8122/862=99...(14) Violated in 0 structures by 0.00 A. Peak 11437 from cnoeabs.peaks (0.27, 0.02, 26.33 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11438 from cnoeabs.peaks (0.54, 0.02, 26.33 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 42 + QD1 LEU 39 OK 73 73 100 100 6.4-7.4 11439/2.1=100, ~8122=96...(11) QD1 ILE 58 - QD1 LEU 39 far 0 90 0 - 7.9-9.2 Violated in 13 structures by 0.16 A. Peak 11439 from cnoeabs.peaks (0.54, 0.67, 22.21 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.23: QD1 LEU 42 + QD2 LEU 39 OK 23 81 30 94 4.3-5.3 2.1/8122=65, ~11434=22...(15) QD1 ILE 58 - QD2 LEU 39 far 0 85 0 - 8.2-9.6 Violated in 20 structures by 1.08 A. Peak 11440 from cnoeabs.peaks (0.29, 1.45, 43.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 42 + HB3 LEU 66 OK 81 81 100 100 2.4-4.4 8405/3.1=86...(16) Violated in 0 structures by 0.00 A. Peak 11444 from cnoeabs.peaks (1.81, 2.47, 38.94 ppm; 6.03 A): 1 out of 4 assignments used, quality = 0.96: HB3 MET 68 + HB2 ASP 65 OK 96 96 100 100 1.8-3.6 1.8/11529=97...(17) HB3 LEU 72 - HB2 ASP 65 far 0 100 0 - 7.1-9.4 HG2 PRO 57 - HB2 ASP 65 far 0 63 0 - 7.8-10.9 HG LEU 72 - HB2 ASP 65 far 0 65 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 11445 from cnoeabs.peaks (1.67, 3.04, 38.94 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: HB2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.8-7.0 3.1/8730=87, ~8382=87...(15) HB2 MET 68 + HB3 ASP 65 OK 98 98 100 100 3.3-4.7 1.8/11480=100...(15) HB VAL 71 + HB3 ASP 65 OK 51 100 100 51 6.9-7.5 1993/8450=38...(5) HG LEU 26 + HB3 ASP 65 OK 39 87 45 100 4.5-8.4 ~10902=92, ~10901=88...(19) HG LEU 26 + HB2 TYR 27 OK 35 50 80 86 5.3-8.1 6092/3.9=40...(9) HG LEU 97 - HB3 ASP 65 lone 14 95 80 18 4.9-11.0 3154/8384=7, 10819/3.0=4...(4) HB2 PRO 57 - HB3 ASP 65 far 0 81 0 - 8.8-11.4 HD2 LYS 93 - HB3 ASP 65 far 0 99 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 11446 from cnoeabs.peaks (1.18, 2.47, 38.94 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 26 + HB2 ASP 65 OK 100 100 100 100 3.5-6.1 10902/3.0=100...(17) QD1 LEU 69 + HB2 ASP 65 OK 91 96 100 95 5.1-6.3 9893/11529=68...(7) HG12 ILE 56 - HB2 ASP 65 far 4 76 5 - 7.7-12.0 QG2 THR 92 - HB2 ASP 65 far 0 73 0 - 8.1-10.0 HB2 LEU 72 - HB2 ASP 65 far 0 96 0 - 8.8-11.1 HB3 LEU 108 - HB2 ASP 65 far 0 99 0 - 9.2-12.6 HG13 ILE 56 - HB2 ASP 65 far 0 78 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 11447 from cnoeabs.peaks (4.03, 4.43, 58.05 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 63 + HA ILE 58 OK 100 100 100 100 1.6-1.9 8364=100, 8284/1586=60...(17) HB THR 107 - HA ILE 58 far 0 97 0 - 8.2-10.4 HA GLN 25 - HA ILE 58 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 11448 from cnoeabs.peaks (8.29, 4.43, 58.05 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H LEU 64 + HA ILE 58 OK 99 100 100 100 2.6-3.5 3.6/10955=66...(10) H GLN 25 - HA ILE 58 far 0 83 0 - 9.0-11.2 H THR 18 - HA ILE 58 far 0 99 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 11450 from cnoeabs.peaks (8.97, 4.03, 62.73 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: H MET 59 + HA VAL 63 OK 100 100 100 100 2.4-3.4 8298=98, 1552/8364=90...(15) H MET 59 - HB2 SER 103 far 0 66 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 11451 from cnoeabs.peaks (8.99, 0.91, 21.64 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.85: H MET 59 + QG1 VAL 63 OK 85 85 100 100 4.7-5.4 3.6/9877=83...(16) H MET 59 - QG1 VAL 53 far 0 49 0 - 9.0-11.3 Violated in 2 structures by 0.00 A. Peak 11452 from cnoeabs.peaks (9.00, 0.93, 20.65 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.65: H MET 59 + QG2 VAL 63 OK 65 65 100 99 4.2-4.8 11451/2.1=80...(8) Violated in 0 structures by 0.00 A. Peak 11453 from cnoeabs.peaks (9.20, 0.93, 20.65 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H ASP 65 + QG2 VAL 63 OK 99 100 100 99 4.1-4.6 4.4/8352=59...(9) H TYR 112 - QG2 VAL 63 far 0 100 0 - 9.1-10.3 Violated in 1 structures by 0.00 A. Peak 11454 from cnoeabs.peaks (9.19, 0.91, 21.64 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: H ASP 65 + QG1 VAL 63 OK 100 100 100 100 5.1-6.2 11453/2.1=100...(10) H TYR 112 - QG1 VAL 53 far 0 65 0 - 7.9-10.2 H ASP 65 - QG1 VAL 53 far 0 65 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 11455 from cnoeabs.peaks (1.68, 0.91, 21.64 ppm; 3.67 A): 1 out of 8 assignments used, quality = 0.53: HG LEU 26 + QG1 VAL 63 OK 53 100 55 97 3.5-5.8 8352/2.1=43, ~10906=36...(17) HG LEU 26 - QG1 VAL 53 far 0 64 0 - 5.5-8.6 HB ILE 58 - QG1 VAL 63 far 0 89 0 - 5.6-6.4 HB2 LEU 95 - QG1 VAL 63 far 0 87 0 - 6.4-10.6 HB3 LEU 95 - QG1 VAL 63 far 0 85 0 - 6.5-10.5 HG LEU 97 - QG1 VAL 63 far 0 100 0 - 7.3-12.0 HB ILE 58 - QG1 VAL 53 far 0 52 0 - 8.3-10.8 HB2 MET 68 - QG1 VAL 63 far 0 78 0 - 9.1-10.5 Violated in 19 structures by 0.93 A. Peak 11457 from cnoeabs.peaks (8.34, 3.58, 50.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H ASP 13 + HD2 PRO 12 OK 100 100 100 100 2.7-5.6 6008=100, 6003/3.6=100...(10) Violated in 0 structures by 0.00 A. Peak 11458 from cnoeabs.peaks (8.14, 2.93, 30.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 11459 from cnoeabs.peaks (7.23, 3.29, 30.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 17 + HB3 TRP 17 OK 97 97 100 100 2.4-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 11460 from cnoeabs.peaks (7.70, 4.04, 58.58 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H GLU 28 + HA GLN 25 OK 99 100 100 99 3.0-3.6 6110/10860=53...(18) Violated in 0 structures by 0.00 A. Peak 11461 from cnoeabs.peaks (7.50, 2.17, 28.45 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HE22 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.9-5.0 4.4=100 HD1 TRP 88 + HB3 LYS 86 OK 47 63 100 74 3.5-6.1 4747/3.0=32, ~8915=31...(6) HE22 GLN 62 + HB2 GLN 25 OK 25 68 85 44 5.9-10.8 8340/9873=39, 6416/2.9=3 Violated in 0 structures by 0.00 A. Peak 11462 from cnoeabs.peaks (7.18, 2.17, 28.45 ppm; 5.95 A): 0 out of 3 assignments used, quality = 0.00: QD TYR 27 - HB2 GLN 25 far 13 89 15 - 6.5-8.2 HE3 TRP 88 - HB3 LYS 86 far 0 65 0 - 8.3-9.6 QE TYR 115 - HB2 GLN 25 far 0 68 0 - 9.4-12.1 Violated in 20 structures by 1.04 A. Peak 11463 from cnoeabs.peaks (6.89, 2.10, 28.45 ppm; 6.63 A): 3 out of 5 assignments used, quality = 1.00: HE21 GLN 25 + HB3 GLN 25 OK 100 100 100 100 3.3-4.9 4.4=100 H LEU 29 + HB3 GLN 25 OK 56 89 75 85 6.3-7.8 200/2.9=45, 10856/4.6=29...(8) HZ PHE 23 + HB3 GLN 25 OK 21 95 30 74 5.7-12.1 9835/9829=53...(3) HE21 GLN 22 - HB3 GLN 25 poor 20 99 20 - 4.7-10.8 HD2 HIS 14 - HB3 GLN 25 far 5 100 5 - 6.9-18.5 Violated in 0 structures by 0.00 A. Peak 11464 from cnoeabs.peaks (0.58, 1.69, 26.81 ppm; 4.23 A): 1 out of 10 assignments used, quality = 0.94: QD1 ILE 56 + HG LEU 26 OK 94 95 100 100 1.9-4.9 10595/2.1=82, 10597=71...(32) QD1 LEU 66 - HG LEU 26 far 5 99 5 - 4.5-6.3 QD1 ILE 58 - HG LEU 26 far 0 68 0 - 5.7-8.3 QD1 LEU 66 - HG LEU 97 far 0 87 0 - 6.9-11.0 QG2 ILE 58 - HG LEU 97 far 0 88 0 - 7.5-10.2 QD1 ILE 58 - HG LEU 97 far 0 55 0 - 8.0-11.8 QG2 ILE 58 - HG LEU 26 far 0 99 0 - 8.4-10.3 QD1 ILE 56 - HG LEU 97 far 0 81 0 - 8.7-14.3 QG1 VAL 71 - HG LEU 97 far 0 90 0 - 9.9-13.2 QG1 VAL 71 - HG LEU 26 far 0 100 0 - 10.0-13.2 Violated in 2 structures by 0.05 A. Peak 11465 from cnoeabs.peaks (1.57, 1.08, 26.57 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 66 + QD2 LEU 26 OK 100 100 100 100 2.1-3.6 2.9/11466=58...(24) HG3 LYS 36 - HG2 ARG 35 far 11 73 15 - 2.9-8.8 HB2 LEU 66 - HG2 ARG 35 far 0 99 0 - 6.3-9.7 HG3 LYS 36 - QD2 LEU 26 far 0 76 0 - 7.5-10.3 HG3 ARG 55 - QD2 LEU 26 far 0 71 0 - 8.2-12.2 HG2 ARG 55 - QD2 LEU 26 far 0 65 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 11466 from cnoeabs.peaks (1.07, 1.72, 26.41 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 26 + HG LEU 66 OK 100 100 100 100 2.0-4.2 2.1/11467=63...(24) QG2 VAL 53 - HG LEU 66 far 4 89 5 - 4.6-7.7 HG2 ARG 35 - HG LEU 66 far 0 100 0 - 8.1-11.5 HG3 LYS 114 - HG LEU 66 far 0 87 0 - 9.2-11.3 Violated in 3 structures by 0.03 A. Peak 11467 from cnoeabs.peaks (1.18, 1.72, 26.41 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 26 + HG LEU 66 OK 100 100 100 100 2.1-4.2 2.1/11466=78...(24) HG12 ILE 56 - HG LEU 66 poor 19 76 25 - 3.3-7.9 HG13 ILE 56 - HG LEU 66 far 4 78 5 - 4.3-8.7 QD1 LEU 69 - HG LEU 66 far 0 96 0 - 6.1-7.1 HB3 LEU 108 - HG LEU 66 far 0 99 0 - 8.8-12.0 QG2 THR 92 - HG LEU 66 far 0 73 0 - 9.4-11.6 Violated in 1 structures by 0.01 A. Peak 11468 from cnoeabs.peaks (8.10, 1.68, 26.52 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.83: H ASN 96 + HG LEU 97 OK 83 83 100 100 3.3-6.9 4.6/10140=80...(23) H ASP 16 - HG LEU 26 far 0 89 0 - 8.8-15.2 H ASN 96 - HG LEU 26 far 0 69 0 - 10.0-14.3 Violated in 1 structures by 0.00 A. Peak 11469 from cnoeabs.peaks (1.83, 2.23, 36.00 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.98: HD3 LYS 36 + HG2 GLU 37 OK 95 96 100 99 2.1-4.2 10800=72, 1.8/11470=60...(15) HB3 GLU 28 + HG2 GLU 28 OK 57 57 100 100 2.3-3.0 3.0=100 HD3 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 11470 from cnoeabs.peaks (1.74, 2.23, 36.00 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.95: HD2 LYS 36 + HG2 GLU 37 OK 95 96 100 100 2.1-5.1 1.8/11486=76...(14) HD2 LYS 36 - HG2 GLU 28 far 0 76 0 - 6.5-13.1 HG LEU 39 - HG2 GLU 37 far 0 60 0 - 6.7-8.7 HB3 ARG 35 - HG2 GLU 37 far 0 73 0 - 6.8-8.6 HB3 ARG 35 - HG2 GLU 28 far 0 55 0 - 7.0-9.9 Violated in 10 structures by 0.09 A. Peak 11472 from cnoeabs.peaks (0.01, 0.96, 25.10 ppm; 6.40 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + QD1 LEU 29 OK 96 96 100 100 1.8-4.1 8112/8075=88...(29) Violated in 0 structures by 0.00 A. Peak 11473 from cnoeabs.peaks (8.40, 2.98, 42.06 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: H GLY 31 + HB2 ASP 30 OK 100 100 100 100 2.9-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 11474 from cnoeabs.peaks (8.41, 3.07, 42.06 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.92: H GLY 31 + HB3 ASP 30 OK 92 92 100 100 2.7-4.0 4.4=100 H GLY 31 - HE2 LYS 34 far 0 63 0 - 7.4-12.7 H GLY 31 - HE3 LYS 34 far 0 74 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 11475 from cnoeabs.peaks (7.29, 3.07, 42.06 ppm; 4.56 A): 1 out of 9 assignments used, quality = 0.92: H ASP 30 + HB3 ASP 30 OK 92 92 100 100 2.4-3.3 3.8=100 H ARG 35 - HE3 LYS 34 poor 14 68 20 - 4.6-7.6 H ARG 35 - HB3 ASP 30 far 9 87 10 - 4.1-7.5 H ARG 35 - HE2 LYS 34 far 3 59 5 - 3.9-7.5 H PHE 67 - HB3 ASP 30 far 0 100 0 - 6.2-9.2 H ASP 30 - HE2 LYS 34 far 0 63 0 - 8.3-13.0 QE PHE 106 - HE2 LYS 86 far 0 91 0 - 9.2-13.8 H ASP 30 - HE3 LYS 34 far 0 74 0 - 9.6-13.9 QE PHE 106 - HE3 LYS 86 far 0 90 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 11476 from cnoeabs.peaks (3.79, 2.09, 32.16 ppm; 5.60 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 27 + HB3 LYS 36 OK 100 100 100 100 3.0-5.2 10970/1.8=94, ~11208=49...(23) HA2 GLY 125 - HB2 PRO 129 far 0 58 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 11478 from cnoeabs.peaks (0.94, 2.43, 31.81 ppm; 5.88 A): 2 out of 13 assignments used, quality = 0.92: QD2 LEU 29 + HG2 MET 68 OK 76 81 95 100 3.5-7.0 ~10992=73, ~9779=72...(13) QD1 LEU 29 + HG2 MET 68 OK 68 68 100 100 2.5-4.6 10992/1.8=92...(18) QG2 ILE 91 - HG2 MET 68 poor 19 98 25 79 6.6-7.1 9894/9916=43...(5) HG3 ARG 35 - HB3 PRO 33 poor 13 64 20 - 6.3-9.7 HG3 ARG 35 - HG2 MET 68 lone 6 71 45 19 4.7-8.4 11527/8447=8...(5) QG1 VAL 63 - HG2 MET 11 far 0 49 0 - 7.4-15.4 QG2 VAL 63 - HG2 MET 68 far 0 98 0 - 7.4-8.7 QG1 VAL 63 - HG2 MET 68 far 0 60 0 - 8.3-10.0 HB2 LEU 64 - HG2 MET 68 far 0 89 0 - 8.5-10.2 QD2 LEU 29 - HB3 PRO 33 far 0 73 0 - 9.1-13.2 QG2 THR 51 - HG2 MET 11 far 0 61 0 - 9.2-29.1 QG2 VAL 63 - HG2 MET 11 far 0 87 0 - 9.8-16.9 QD1 LEU 29 - HB3 PRO 33 far 0 61 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 11479 from cnoeabs.peaks (2.09, 1.50, 25.32 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 33 + HG2 LYS 34 OK 100 100 100 100 2.1-4.3 6159/6166=50, 10997=39...(25) HG3 PRO 33 + HG2 LYS 34 OK 60 99 60 100 3.9-5.9 10997=37, 2.3/516=37...(27) HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 11480 from cnoeabs.peaks (3.04, 1.82, 30.27 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.99: HB3 ASP 65 + HB3 MET 68 OK 99 100 100 99 1.7-3.3 1.8/11481=56, ~11529=53...(16) HB2 PHE 67 - HB3 MET 68 far 5 100 5 - 4.6-6.4 HB3 ASP 30 - HB3 MET 68 far 3 65 5 - 5.1-9.3 HD3 ARG 35 - HB3 MET 68 far 0 71 0 - 7.2-10.3 HE2 LYS 86 - HB2 ARG 141 far 0 71 0 - 8.4-11.1 HE3 LYS 86 - HB2 ARG 141 far 0 74 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 11481 from cnoeabs.peaks (2.48, 1.82, 30.27 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + HB3 MET 68 OK 99 99 100 100 1.8-3.6 1.8/11480=80...(16) HB3 GLU 131 + HB VAL 80 OK 39 56 70 100 4.8-6.5 ~8759=70, ~8752=68...(35) Violated in 0 structures by 0.00 A. Peak 11482 from cnoeabs.peaks (3.79, 1.87, 32.16 ppm; 5.55 A): 3 out of 5 assignments used, quality = 1.00: HA TYR 27 + HB2 LYS 36 OK 95 100 95 100 4.6-6.7 10971/1.8=92, ~11208=49...(11) HA GLN 47 + HB3 LYS 48 OK 91 92 100 99 5.5-5.7 2.9/11664=86...(8) HA GLN 47 + HB2 LYS 48 OK 31 91 35 97 6.4-6.6 ~11664=65, ~10474=58...(7) HA3 GLY 50 - HB2 LYS 48 far 0 50 0 - 6.6-7.7 HA3 GLY 50 - HB3 LYS 48 far 0 51 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 11483 from cnoeabs.peaks (0.63, 2.13, 32.11 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 64 + HG2 GLN 111 OK 100 100 100 100 2.7-4.8 8372/1.8=99, 8373=85...(20) QD2 LEU 79 - HG2 GLN 111 far 0 93 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 11484 from cnoeabs.peaks (1.21, 2.13, 32.11 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: QG2 THR 107 + HG2 GLN 111 OK 98 98 100 100 1.9-4.2 9254/1.8=97, 10165=96...(17) HB3 LEU 108 + HG2 GLN 111 OK 60 71 85 100 6.5-8.4 3.0/10220=80, ~3474=73...(13) HG12 ILE 101 - HG2 GLN 111 far 4 83 5 - 6.5-12.8 HG12 ILE 56 - HG2 GLN 111 far 0 97 0 - 7.8-12.1 HG13 ILE 56 - HG2 GLN 111 far 0 97 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 11485 from cnoeabs.peaks (1.66, 2.13, 32.11 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.69: HB2 PRO 57 + HG2 GLN 111 OK 69 98 100 70 1.9-4.2 10593/8373=42, 11514=40 HB2 LYS 114 - HG2 GLN 111 far 5 99 5 - 4.9-7.4 HG LEU 97 - HG2 GLN 111 far 0 71 0 - 8.0-12.4 HB2 LEU 95 - HG2 GLN 111 far 0 99 0 - 10.0-13.6 Violated in 2 structures by 0.02 A. Peak 11486 from cnoeabs.peaks (2.24, 1.82, 28.90 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 37 + HD3 LYS 36 OK 100 100 100 100 2.1-4.2 11470/1.8=82...(15) HG2 GLU 28 - HD3 LYS 36 far 0 89 0 - 7.7-12.4 HB2 GLU 28 - HD3 LYS 36 far 0 83 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 11487 from cnoeabs.peaks (2.23, 1.73, 28.90 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 37 + HD2 LYS 36 OK 100 100 100 100 2.1-5.1 11486/1.8=100...(14) HG2 GLU 28 - HD2 LYS 36 lone 2 95 25 8 6.5-13.1 773/705=6 HB2 GLU 28 - HD2 LYS 36 far 0 90 0 - 8.0-13.8 HG3 GLU 90 - HB3 GLU 81 far 0 62 0 - 9.0-11.2 HG3 GLU 90 - HB2 GLU 81 far 0 60 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 11488 from cnoeabs.peaks (6.96, 3.06, 42.25 ppm; 5.44 A): 2 out of 5 assignments used, quality = 0.99: HD21 ASN 139 + HE2 LYS 86 OK 91 93 100 98 2.3-5.4 9732/10325=51...(9) HD21 ASN 139 + HE3 LYS 86 OK 89 93 100 95 3.1-5.9 11565/3.0=47...(8) QD PHE 38 - HE3 LYS 34 far 4 72 5 - 6.1-9.3 QD PHE 38 - HB3 ASP 30 far 0 97 0 - 6.6-9.7 QD PHE 38 - HE2 LYS 34 far 0 65 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 11489 from cnoeabs.peaks (7.90, 3.06, 42.25 ppm; 5.92 A): 3 out of 6 assignments used, quality = 1.00: HD22 ASN 139 + HE2 LYS 86 OK 97 98 100 99 1.9-6.6 9735/10325=56...(9) HD22 ASN 139 + HE3 LYS 86 OK 96 98 100 98 3.7-6.4 ~11565=48, ~9743=46...(8) H ASN 139 + HE2 LYS 86 OK 36 78 80 58 4.7-8.0 5.8/9743=29...(3) H ASN 139 - HE3 LYS 86 poor 18 78 55 41 5.6-7.9 5.8/11488=26, ~10362=20 H ILE 83 - HE2 LYS 86 far 10 100 10 - 6.5-9.2 H ILE 83 - HE3 LYS 86 far 0 100 0 - 7.2-9.5 Violated in 0 structures by 0.00 A. Peak 11490 from cnoeabs.peaks (6.69, 1.82, 28.90 ppm; 5.48 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 27 + HD3 LYS 36 OK 100 100 100 100 3.8-6.0 9779/2.9=75...(23) QE TYR 70 - HD3 LYS 36 far 0 95 0 - 9.0-15.1 Violated in 5 structures by 0.06 A. Peak 11491 from cnoeabs.peaks (7.12, 4.00, 58.65 ppm; 5.36 A): 2 out of 4 assignments used, quality = 0.89: QE PHE 45 + HA GLU 122 OK 76 89 85 100 5.3-6.5 9446/3.0=82...(10) QD TYR 117 + HA LYS 114 OK 53 81 100 66 2.7-5.9 2.7/9413=29, 2.7/9412=22...(8) QD TYR 117 - HA GLU 122 far 0 66 0 - 8.3-10.0 QE PHE 45 - HA LYS 114 far 0 100 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 11492 from cnoeabs.peaks (1.62, 2.26, 36.00 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.87: HB2 LEU 87 + HG3 GLU 90 OK 83 99 85 99 4.2-6.4 2803/9807=43, ~8642=38...(31) HB2 LEU 87 + HG2 GLU 90 OK 24 70 35 97 4.1-6.3 ~8898=30, ~8898=29...(29) HG2 ARG 141 - HG3 GLU 142 far 4 35 10 - 2.3-7.7 HD3 LYS 93 - HG2 GLU 90 far 0 41 0 - 5.3-10.2 HG2 ARG 144 - HG3 GLU 142 far 0 31 0 - 5.7-11.9 HG3 ARG 144 - HG3 GLU 142 far 0 44 0 - 6.1-10.7 HD3 LYS 93 - HG3 GLU 90 far 0 65 0 - 6.2-10.5 Violated in 13 structures by 0.17 A. Peak 11493 from cnoeabs.peaks (1.76, 2.38, 36.00 ppm; 5.23 A): 3 out of 6 assignments used, quality = 0.95: HG LEU 95 + HB ILE 91 OK 67 97 80 87 4.9-6.8 10082/8968=42...(13) HG LEU 72 + HB ILE 91 OK 62 65 95 100 4.8-6.5 ~8542=61, ~8541=60...(44) HD2 LYS 36 + HG3 GLU 37 OK 56 63 90 100 2.0-6.2 ~10800=82, 2.9/9800=77...(16) HB3 ARG 35 - HG3 GLU 37 far 0 99 0 - 6.5-9.1 HG LEU 39 - HG3 GLU 37 far 0 95 0 - 6.6-9.0 HB3 MET 59 - HB ILE 91 far 0 81 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 11494 from cnoeabs.peaks (1.80, 2.38, 36.00 ppm; 5.21 A): 3 out of 7 assignments used, quality = 1.00: HB3 LEU 72 + HB ILE 91 OK 97 97 100 100 4.3-4.9 8535/2.1=80, 8534/3.2=79...(50) HD3 LYS 36 + HG3 GLU 37 OK 90 90 100 100 2.2-4.7 10800/1.8=85...(16) HG LEU 72 + HB ILE 91 OK 71 75 95 100 4.8-6.5 ~8542=61, ~8541=60...(45) HD2 LYS 34 - HG3 GLU 37 poor 13 95 30 45 5.5-9.0 4.7/9799=26, ~29=15...(7) HD3 LYS 34 - HG3 GLU 37 far 9 95 10 - 5.5-9.2 HB3 MET 68 - HB ILE 91 far 0 81 0 - 7.1-8.3 HB3 MET 59 - HB ILE 91 far 0 58 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 11495 from cnoeabs.peaks (3.86, 1.38, 40.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 36 + HB3 LEU 39 OK 98 98 100 100 2.6-4.8 8104/3.2=96, 6253/3.3=95...(20) HA MET 68 - HB3 LEU 39 far 0 87 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 11496 from cnoeabs.peaks (1.58, 0.67, 22.21 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 66 + QD2 LEU 39 OK 98 98 100 100 1.8-3.1 1.8/11497=62...(36) HG3 LYS 36 - QD2 LEU 39 far 0 93 0 - 7.4-7.9 HG3 ARG 124 - QD2 LEU 39 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 11497 from cnoeabs.peaks (1.43, 0.67, 22.21 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 66 + QD2 LEU 39 OK 90 90 100 100 1.9-3.0 1.8/11496=89...(41) HG2 LYS 36 - QD2 LEU 39 far 0 73 0 - 8.3-8.8 HB3 LYS 114 - QD2 LEU 39 far 0 100 0 - 8.7-10.5 HB3 LYS 123 - QD2 LEU 39 far 0 90 0 - 8.9-12.5 HG2 LYS 24 - QD2 LEU 39 far 0 73 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 11498 from cnoeabs.peaks (8.75, 2.74, 36.36 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: H PHE 43 + HB3 PHE 43 OK 90 90 100 100 3.5-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 11499 from cnoeabs.peaks (2.96, 4.16, 62.87 ppm; 4.72 A): 0 out of 5 assignments used, quality = 0.00: HE2 LYS 48 - HB3 SER 44 poor 19 97 20 - 5.0-8.5 HE3 LYS 48 - HB3 SER 44 poor 19 93 20 - 4.9-7.4 HE2 LYS 48 - HB2 SER 44 far 10 97 10 - 5.1-10.1 HE3 LYS 48 - HB2 SER 44 far 0 93 0 - 5.9-8.8 HB2 TYR 115 - HB2 SER 44 far 0 97 0 - 9.3-12.7 Violated in 14 structures by 0.65 A. Peak 11500 from cnoeabs.peaks (2.73, 4.16, 62.87 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.95: HB3 PHE 43 + HB3 SER 44 OK 67 90 100 75 6.1-6.8 4.5/6353=49, ~10730=19...(5) HB3 PHE 43 + HB2 SER 44 OK 66 90 100 73 4.9-6.5 4.5/6353=50...(4) HB3 ASP 40 + HB2 SER 44 OK 55 73 100 74 5.3-6.6 4.4/10730=65...(4) HB3 MET 46 - HB2 SER 44 poor 20 98 20 - 7.2-8.7 HB3 ASP 40 - HB3 SER 44 poor 13 73 80 22 6.8-7.9 6347/3.9=17, 4570/4814=2 HB3 MET 46 - HB3 SER 44 far 0 98 0 - 8.0-9.1 HB2 ASN 54 - HB2 SER 44 far 0 83 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 11501 from cnoeabs.peaks (6.21, 3.51, 38.81 ppm; 6.27 A): 1 out of 2 assignments used, quality = 0.57: QE TYR 119 + HB2 PHE 45 OK 57 57 100 99 2.7-4.6 2.2/11226=72, ~11227=68...(7) HZ PHE 38 - HB2 PHE 45 far 0 96 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 11502 from cnoeabs.peaks (6.25, 3.46, 38.81 ppm; 6.33 A): 1 out of 3 assignments used, quality = 0.98: QE TYR 119 + HB3 PHE 45 OK 98 98 100 100 2.7-4.6 2.2/11227=86...(7) QE PHE 38 - HB3 PHE 45 far 4 87 5 - 7.2-9.5 HZ PHE 38 - HB3 PHE 45 far 0 63 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 11503 from cnoeabs.peaks (3.08, 3.90, 57.09 ppm; 5.88 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 49 + HA MET 46 OK 100 100 100 100 2.0-4.7 8194=100, 1.8/8193=99...(13) HA TYR 119 - HA MET 46 far 15 99 15 - 6.4-8.5 Violated in 0 structures by 0.00 A. Peak 11504 from cnoeabs.peaks (2.08, 3.90, 57.09 ppm; 5.12 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 49 + HA MET 46 OK 99 99 100 100 2.1-4.9 8193=99, 1.8/8194=97...(12) HG2 PRO 118 + HA MET 46 OK 81 97 100 83 3.7-5.1 1298/8194=24...(13) HB2 PRO 52 - HA MET 46 far 0 78 0 - 6.7-8.0 HG2 GLU 122 - HA MET 46 far 0 100 0 - 7.1-9.4 HB VAL 53 - HA MET 46 far 0 81 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 11505 from cnoeabs.peaks (1.61, 3.90, 57.09 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 49 + HA MET 46 OK 100 100 100 100 2.8-4.5 9802=91, 1.8/11506=86...(16) HG3 LYS 48 + HA MET 46 OK 36 93 45 86 4.1-7.5 4.9/10681=39...(13) Violated in 0 structures by 0.00 A. Peak 11506 from cnoeabs.peaks (1.37, 3.90, 57.09 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.96: HG2 ARG 49 + HA MET 46 OK 96 97 100 100 1.8-3.0 1.8/9802=64, 3.0/8194=62...(18) HG LEU 116 - HA MET 46 far 0 65 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 11507 from cnoeabs.peaks (4.20, 2.39, 34.70 ppm; 6.12 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 43 + HG2 MET 46 OK 100 100 100 100 2.2-4.2 971/3.0=90, 10486/3.3=85...(21) HA PHE 45 + HG2 MET 46 OK 89 90 100 99 5.2-6.6 ~8172=69, 3.6/1066=69...(11) Violated in 0 structures by 0.00 A. Peak 11508 from cnoeabs.peaks (4.19, 3.22, 34.70 ppm; 6.63 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 43 + HG3 MET 46 OK 100 100 100 100 1.9-2.8 971/3.0=95, 10486/3.3=95...(17) HA PHE 45 + HG3 MET 46 OK 71 71 100 100 5.0-6.2 3.1/8172=95, 3.6/9795=90...(13) HA PHE 38 - HG3 MET 46 far 0 73 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 11509 from cnoeabs.peaks (4.16, 2.95, 41.80 ppm; 4.86 A): 4 out of 10 assignments used, quality = 0.81: HA LYS 76 + HE2 LYS 85 OK 54 98 65 85 4.0-8.8 8903/8895=24...(43) HA LYS 76 + HE3 LYS 85 OK 28 94 35 86 4.8-9.6 8903/8895=21...(42) HB3 SER 44 + HE2 LYS 48 OK 25 100 25 100 5.0-8.5 9815=100, ~10461=33...(7) HB3 SER 44 + HE3 LYS 48 OK 24 99 25 95 4.9-7.4 9815/1.8=80, ~10461=33...(7) HB2 SER 44 - HE2 LYS 48 far 10 100 10 - 5.1-10.1 HB2 SER 44 - HE3 LYS 48 far 0 99 0 - 5.9-8.8 HA TRP 88 - HE2 LYS 85 far 0 97 0 - 8.0-12.6 HA TRP 88 - HE3 LYS 85 far 0 93 0 - 8.4-12.0 HA LEU 126 - HE2 LYS 85 far 0 96 0 - 9.3-13.3 HA LEU 126 - HE3 LYS 85 far 0 92 0 - 9.9-14.7 Violated in 4 structures by 0.16 A. Peak 11510 from cnoeabs.peaks (4.27, 2.95, 41.80 ppm; 6.80 A): 4 out of 19 assignments used, quality = 0.95: HA ARG 49 + HE2 LYS 48 OK 70 100 80 87 5.3-8.5 4.8/1217=57, ~1215=36...(5) HB THR 99 + HE2 LYS 93 OK 54 100 75 73 4.6-10.3 ~10158=38, ~9154=26...(5) HA ARG 49 + HE3 LYS 48 OK 47 100 60 78 5.3-8.9 ~1215=36, 4.8/1145=31...(4) HB THR 99 + HE3 LYS 93 OK 33 93 50 71 5.2-10.5 ~10158=31, ~9154=26...(5) HA3 GLY 78 - HE2 LYS 85 poor 20 98 20 - 7.2-10.3 HA ARG 89 - HE2 LYS 93 poor 15 76 20 - 6.0-9.5 HA3 GLY 78 - HE3 LYS 85 far 10 96 10 - 7.1-10.7 HB THR 92 - HE2 LYS 93 far 7 65 10 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 6 57 10 - 7.0-9.3 HA ARG 89 - HE3 LYS 93 far 3 66 5 - 7.0-10.2 HA LEU 95 - HE3 LYS 93 far 0 94 0 - 7.8-11.8 HA LEU 95 - HE2 LYS 93 far 0 100 0 - 8.5-11.5 HA ALA 135 - HE2 LYS 85 far 0 98 0 - 8.7-12.7 HA2 GLY 50 - HE3 LYS 48 far 0 98 0 - 9.0-11.8 HA2 GLY 50 - HE2 LYS 48 far 0 98 0 - 9.0-10.7 HA ALA 135 - HE3 LYS 85 far 0 96 0 - 9.5-12.6 HA THR 18 - HE3 LYS 61 far 0 62 0 - 9.7-18.3 HA THR 18 - HE2 LYS 61 far 0 62 0 - 9.7-18.4 HA PRO 118 - HE3 LYS 48 far 0 97 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 11511 from cnoeabs.peaks (1.93, 3.08, 44.17 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.99: HB2 PRO 118 + HD3 ARG 49 OK 99 99 100 100 2.0-5.0 2.3/10983=76...(25) HB3 GLU 122 - HD3 ARG 49 far 5 95 5 - 5.5-9.5 HG2 PRO 52 - HD3 ARG 49 far 0 97 0 - 9.7-12.2 HB3 PRO 52 - HD3 ARG 49 far 0 98 0 - 9.8-12.3 Violated in 2 structures by 0.02 A. Peak 11512 from cnoeabs.peaks (2.16, 3.08, 44.17 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.65: HG3 PRO 118 + HD3 ARG 49 OK 65 65 100 100 2.2-4.4 2.3/11511=100, ~3959=44...(21) HG2 PRO 129 - HD3 ARG 49 far 0 96 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 11513 from cnoeabs.peaks (2.72, 0.96, 19.03 ppm; 6.50 A): 3 out of 6 assignments used, quality = 1.00: HB3 MET 46 + QG2 THR 51 OK 100 100 100 100 1.8-3.4 3.0/10501=91...(8) HB3 TYR 115 + QG2 THR 51 OK 24 60 100 40 4.7-7.0 1085/10700=28...(3) HB3 PHE 43 + QG2 THR 51 OK 23 68 95 35 6.5-7.4 1077/10462=18...(3) HG3 MET 113 - QG2 THR 51 far 0 60 0 - 8.0-10.0 HB3 GLU 120 - QG2 THR 51 far 0 99 0 - 9.1-12.2 HB3 CYS 121 - QG2 THR 51 far 0 97 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 11514 from cnoeabs.peaks (2.11, 1.65, 31.87 ppm; 4.35 A): 2 out of 5 assignments used, quality = 0.93: HG2 GLN 111 + HB2 PRO 57 OK 84 92 100 92 1.9-4.2 11485=85, 11483/10424=33 HB2 GLU 75 + HB VAL 71 OK 55 69 80 100 5.0-6.8 8631/2.1=76, ~8638=54...(19) HB VAL 73 - HB VAL 71 far 0 70 0 - 6.1-6.3 HB VAL 53 - HB2 PRO 57 far 0 90 0 - 9.4-11.6 HB3 GLN 25 - HB2 PRO 57 far 0 87 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 11515 from cnoeabs.peaks (0.91, 1.92, 35.50 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HB2 LEU 64 + HB2 MET 59 OK 99 99 100 100 2.3-5.2 10988/1.8=99, ~8374=75...(24) QG1 VAL 63 + HB2 MET 59 OK 82 100 90 91 5.8-8.2 11451/3.9=86...(6) QG2 VAL 63 + HB2 MET 59 OK 75 92 100 81 5.0-7.6 11452/3.9=74...(4) QD1 ILE 101 + HB2 MET 59 OK 68 68 100 100 3.5-6.5 ~10140=75, 10177/4.8=55...(29) QG2 ILE 101 + HB2 MET 59 OK 60 60 100 100 3.3-7.6 ~9181=49, 10140/3.0=46...(26) QD2 LEU 29 - HB2 MET 59 poor 20 100 20 - 7.0-10.6 HB2 LEU 108 - HB2 MET 59 poor 18 89 20 - 7.0-9.0 QG2 ILE 91 - HB2 MET 59 far 0 92 0 - 8.2-9.1 QG1 VAL 53 - HB2 MET 59 far 0 99 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 11516 from cnoeabs.peaks (6.88, 1.93, 32.69 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.88: HE21 GLN 62 + HB2 GLN 62 OK 76 76 100 100 3.4-4.5 4.6=100 HE21 GLN 25 + HB2 GLN 62 OK 51 95 70 77 4.0-9.2 9836/8342=67, 8181=22 HD2 HIS 14 - HB2 GLN 62 far 13 89 15 - 4.5-14.4 HZ PHE 23 - HB2 GLN 62 far 5 100 5 - 7.5-18.6 HE21 GLN 22 - HB2 GLN 62 far 0 83 0 - 8.6-19.3 Violated in 0 structures by 0.00 A. Peak 11517 from cnoeabs.peaks (1.77, 0.92, 42.22 ppm; 5.70 A): 3 out of 4 assignments used, quality = 1.00: HB3 MET 59 + HB2 LEU 64 OK 97 97 100 100 1.9-4.6 ~8374=55, 4.2/10634=41...(24) HG2 PRO 57 + HB2 LEU 64 OK 90 90 100 100 3.7-6.4 8267/3.1=82, ~10628=76...(35) HG LEU 95 + HB2 LEU 64 OK 55 98 60 94 6.0-8.7 ~9838=62, ~9878=39...(10) HB2 PRO 12 - HB2 LEU 64 far 0 99 0 - 9.7-22.4 Violated in 0 structures by 0.00 A. Peak 11518 from cnoeabs.peaks (2.19, 3.85, 57.42 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 75 + HA LEU 72 OK 100 100 100 100 3.3-3.6 8645=100, 2227/2216=93...(13) Violated in 0 structures by 0.00 A. Peak 11519 from cnoeabs.peaks (2.30, 3.85, 57.42 ppm; 6.46 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 75 + HA LEU 72 OK 99 99 100 100 1.7-2.0 1.8/8645=100...(17) HG2 GLU 90 - HA LEU 72 far 4 76 5 - 7.2-9.2 HG3 GLU 81 - HA LEU 72 far 0 98 0 - 9.1-12.5 HG2 GLU 120 - HA LEU 72 far 0 100 0 - 9.6-14.0 HG3 GLU 120 - HA LEU 72 far 0 85 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 11520 from cnoeabs.peaks (7.64, 1.57, 43.18 ppm; 6.73 A): 1 out of 1 assignment used, quality = 1.00: H LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 11521 from cnoeabs.peaks (7.64, 1.45, 43.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.9-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 11522 from cnoeabs.peaks (7.14, 0.67, 24.82 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.92: QE TYR 115 + QD2 LEU 66 OK 92 92 100 100 2.5-4.4 9903/2.1=82, 4.5/8403=52...(22) QE PHE 45 - QD2 LEU 66 far 0 78 0 - 7.2-11.5 QD TYR 117 - QD2 LEU 66 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 11523 from cnoeabs.peaks (7.33, 0.67, 24.82 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.96: QD PHE 43 + QD2 LEU 66 OK 90 90 100 99 3.4-5.4 2.2/8394=82, 3.8/8395=61...(16) QD TYR 115 + QD2 LEU 66 OK 63 63 100 100 1.8-3.5 2.2/11522=71...(35) H ARG 109 - QD2 LEU 66 far 0 97 0 - 9.2-11.3 H ASP 30 - QD2 LEU 66 far 0 68 0 - 9.4-10.8 H ARG 35 - QD2 LEU 66 far 0 76 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 11524 from cnoeabs.peaks (6.66, 0.67, 24.82 ppm; 5.48 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QD2 LEU 66 far 0 100 0 - 7.5-9.8 Violated in 20 structures by 3.45 A. Peak 11525 from cnoeabs.peaks (0.98, 3.04, 38.31 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HB2 LEU 39 + HB2 PHE 67 OK 100 100 100 100 4.6-7.4 ~8118=85, ~8128=71...(18) QD1 LEU 116 + HB2 PHE 67 OK 97 98 100 99 5.6-6.6 ~10222=84, 10220/3.7=43...(10) QD1 LEU 29 + HB2 PHE 67 OK 85 85 100 100 1.8-4.8 ~10536=68, 8442/4.4=66...(24) HG3 ARG 35 + HB2 PHE 67 OK 66 83 100 79 2.1-6.2 ~10802=20, 3.9/11622=20...(14) QD2 LEU 116 + HB2 PHE 67 OK 57 63 100 91 4.9-6.2 10222/2.6=49...(8) QD2 LEU 69 - HB2 PHE 67 poor 18 60 45 68 7.4-8.0 ~9869=39, 5.0/8448=38 QD1 LEU 29 - HB2 TYR 27 poor 16 22 100 74 6.0-7.1 10835/3.9=31, ~8045=19...(8) HB2 LEU 39 - HB2 TYR 27 poor 15 31 50 - 5.2-9.7 HG3 ARG 35 - HB2 TYR 27 poor 12 21 55 - 5.7-9.5 Violated in 0 structures by 0.00 A. Peak 11526 from cnoeabs.peaks (0.66, 3.04, 38.31 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 39 + HB2 PHE 67 OK 99 99 100 100 2.0-4.3 8118/1.8=99, 8128/3.0=98...(23) QD2 LEU 66 + HB2 PHE 67 OK 94 99 100 95 5.6-6.7 1921/6654=50...(13) QD2 LEU 39 - HB2 TYR 27 poor 13 30 45 - 6.2-8.6 QD2 LEU 66 - HB2 TYR 27 far 1 30 5 - 7.6-10.2 HB3 LEU 116 - HB2 PHE 67 far 0 89 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 11527 from cnoeabs.peaks (0.95, 2.95, 38.31 ppm; 6.57 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 29 + HB3 PHE 67 OK 96 97 100 100 1.8-4.2 2.1/10536=67...(16) HG3 ARG 35 + HB3 PHE 67 OK 61 97 100 63 2.1-6.1 ~10802=18, ~10903=16...(11) QD1 LEU 29 + HB3 TYR 27 OK 27 30 100 91 6.0-7.4 8045/3.0=54...(8) HG3 ARG 35 - HB3 TYR 27 poor 11 30 35 - 5.5-9.1 HB2 LEU 108 - HB2 PHE 106 far 5 53 10 - 7.2-9.3 QG2 VAL 63 - HB3 PHE 67 lone 0 73 30 2 7.2-7.9 QG2 ILE 91 - HB3 PHE 67 far 0 73 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 11528 from cnoeabs.peaks (6.96, 3.04, 38.31 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 38 + HB2 PHE 67 OK 100 100 100 100 2.6-5.9 9911/3.0=99...(17) QD PHE 23 - HB2 PHE 67 far 0 65 0 - 8.6-13.1 QD PHE 38 - HB2 TYR 27 far 0 31 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 11529 from cnoeabs.peaks (2.48, 1.66, 30.27 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 65 + HB2 MET 68 OK 99 100 100 99 3.5-5.0 ~11480=68, 11481/1.8=63...(14) Violated in 0 structures by 0.00 A. Peak 11530 from cnoeabs.peaks (3.05, 1.66, 30.27 ppm; 6.47 A): 3 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + HB2 MET 68 OK 100 100 100 100 3.3-4.7 1.8/11529=100...(17) HB2 PHE 67 + HB2 MET 68 OK 100 100 100 100 5.6-7.3 4.4/6672=95, ~8417=76...(16) HB3 ASP 30 + HB2 MET 68 OK 31 81 45 86 5.0-9.7 8450/1965=70...(3) Violated in 0 structures by 0.00 A. Peak 11531 from cnoeabs.peaks (0.96, 2.54, 31.81 ppm; 5.34 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HG3 MET 68 OK 100 100 100 100 3.0-4.3 9779/2.9=87, 9915/1.8=79...(14) HG3 ARG 35 - HG3 MET 68 far 5 100 5 - 5.9-9.9 QG2 ILE 91 - HG3 MET 68 far 0 57 0 - 6.4-7.0 QG2 VAL 63 - HG3 MET 68 far 0 57 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 11533 from cnoeabs.peaks (0.92, 4.00, 58.18 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.95: QG2 ILE 91 + HA LEU 69 OK 95 100 100 95 1.9-2.6 8975=53, 2963/8964=39...(14) HB2 LEU 108 - HA LEU 69 far 0 99 0 - 5.2-7.8 QG1 VAL 53 - HA LYS 114 far 0 62 0 - 6.0-7.9 HB2 LEU 64 - HA LEU 69 far 0 100 0 - 6.7-8.2 QD2 LEU 29 - HA LEU 69 far 0 99 0 - 7.6-10.4 QG2 VAL 63 - HA LEU 69 far 0 100 0 - 9.0-9.5 QG2 VAL 80 - HA GLU 122 far 0 61 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 11534 from cnoeabs.peaks (6.47, 1.86, 26.80 ppm; 5.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 11536 from cnoeabs.peaks (3.91, 1.17, 23.77 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.85: HA TYR 112 + QD1 LEU 69 OK 85 100 85 100 4.8-5.6 3.7/8457=72...(18) HD3 PRO 98 - QD1 LEU 69 far 0 92 0 - 7.3-9.6 HA LEU 29 - QD1 LEU 69 far 0 60 0 - 8.2-11.5 HA LYS 86 - QD1 LEU 69 far 0 83 0 - 9.3-10.0 Violated in 20 structures by 0.71 A. Peak 11537 from cnoeabs.peaks (6.86, 4.33, 62.26 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 11538 from cnoeabs.peaks (8.24, 4.33, 62.26 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.87: H THR 74 + HA TYR 70 OK 87 87 100 100 3.5-3.8 3.2/6754=82, 6771=80...(9) H ARG 124 - HA TYR 70 far 0 65 0 - 8.3-10.8 H GLY 125 - HA TYR 70 far 0 97 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 11539 from cnoeabs.peaks (6.78, 3.15, 38.83 ppm; 5.57 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 112 + HB2 TYR 70 OK 100 100 100 100 3.4-4.7 8492/3.0=78...(9) H LYS 76 - HB2 TYR 70 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 11540 from cnoeabs.peaks (6.25, 3.15, 38.83 ppm; 5.84 A): 2 out of 3 assignments used, quality = 0.94: HZ PHE 38 + HB2 TYR 70 OK 81 83 100 98 2.5-4.2 9400/9376=84...(5) QE PHE 38 + HB2 TYR 70 OK 67 68 100 99 2.0-4.7 8396/1931=47...(12) QE TYR 119 - HB2 TYR 70 far 5 100 5 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 11541 from cnoeabs.peaks (6.22, 2.73, 38.83 ppm; 6.03 A): 3 out of 4 assignments used, quality = 0.99: HZ PHE 38 + HB3 TYR 70 OK 96 100 100 96 2.1-3.6 4740/9374=60...(10) HZ PHE 38 + HB2 PHE 38 OK 73 73 100 100 5.8-5.8 5.8=100 QE TYR 119 + HB2 PHE 38 OK 25 52 95 50 2.9-7.1 5561/2.6=30, 5564/4.5=27 QE TYR 119 - HB3 TYR 70 far 12 81 15 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 11542 from cnoeabs.peaks (6.82, 2.73, 38.83 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 67 + HB3 TYR 70 OK 100 100 100 100 5.1-6.3 8524/8504=95...(8) QD PHE 67 + HB2 PHE 38 OK 73 73 100 100 3.1-5.7 8107/3.2=98, ~8109=87...(10) H LYS 76 - HB3 TYR 70 far 0 68 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 11543 from cnoeabs.peaks (6.96, 2.73, 38.83 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD PHE 38 + HB3 TYR 70 OK 100 100 100 100 4.3-6.1 8525/8504=97...(13) QD PHE 38 + HB2 PHE 38 OK 73 73 100 100 2.3-2.7 2.6=100 QD TYR 112 + HB3 TYR 70 OK 57 57 100 100 5.0-5.5 ~11539=83, ~8492=78...(11) Violated in 0 structures by 0.00 A. Peak 11544 from cnoeabs.peaks (3.70, 1.17, 42.88 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 91 + HB2 LEU 72 OK 100 100 100 100 1.8-2.7 3.2/8536=98...(27) HB THR 74 - HB2 LEU 72 far 0 85 0 - 8.5-9.4 HA LEU 108 - HB2 LEU 72 far 0 71 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 11545 from cnoeabs.peaks (3.69, 3.85, 57.42 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.98: HA ILE 91 + HA LEU 72 OK 98 98 100 100 4.3-5.1 2987/8990=81...(21) HB THR 74 - HA LEU 72 far 0 76 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 11546 from cnoeabs.peaks (3.98, 1.81, 42.88 ppm; 6.17 A): 2 out of 3 assignments used, quality = 0.97: HA3 GLY 94 + HB3 LEU 72 OK 83 83 100 100 4.1-5.8 9258/3.1=100, ~8545=66...(16) HA LEU 69 + HB3 LEU 72 OK 81 81 100 100 3.2-3.5 8975/8535=71...(18) HA GLU 75 - HB3 LEU 72 far 0 100 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 11547 from cnoeabs.peaks (3.68, 1.81, 42.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.80: HA ILE 91 + HB3 LEU 72 OK 71 71 100 100 2.3-3.0 3.2/8535=95, 4.2/8534=93...(27) HA THR 92 + HB3 LEU 72 OK 33 76 100 43 6.2-6.9 4.9/8963=17...(5) Violated in 0 structures by 0.00 A. Peak 11548 from cnoeabs.peaks (0.23, 0.76, 22.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 71 + QD2 LEU 72 OK 99 99 100 100 3.7-5.0 4.3/2141=99...(25) QG2 VAL 71 + QD2 LEU 95 OK 42 42 100 100 5.0-6.2 8435/8427=92...(8) Violated in 0 structures by 0.00 A. Peak 11549 from cnoeabs.peaks (0.23, 0.76, 26.47 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 71 + QD1 LEU 72 OK 96 96 100 100 4.8-5.4 2.1/10171=98...(24) QG2 VAL 71 - QD1 LEU 108 far 0 81 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 11550 from cnoeabs.peaks (7.11, 2.14, 28.90 ppm; 5.95 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 45 + HG3 PRO 118 OK 97 97 100 100 1.9-3.7 10301/2.3=86...(14) QD TYR 70 - HB2 GLU 75 poor 12 34 35 - 6.4-9.2 QD TYR 70 - HG3 PRO 118 far 0 57 0 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 11551 from cnoeabs.peaks (7.86, 2.14, 28.90 ppm; 6.18 A): 1 out of 1 assignment used, quality = 1.00: H TYR 119 + HG3 PRO 118 OK 100 100 100 100 2.2-4.4 7466=100, 7467/2.3=97...(11) Violated in 0 structures by 0.00 A. Peak 11552 from cnoeabs.peaks (3.08, 2.09, 28.90 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HD3 ARG 49 + HG2 PRO 118 OK 100 100 100 100 2.6-5.6 10983/1.8=100...(26) HA TYR 119 + HG2 PRO 118 OK 100 100 100 100 4.1-5.9 ~7466=85, ~7467=79...(11) HB2 TYR 27 + HB3 GLN 25 OK 28 47 75 79 6.2-8.4 ~11368=31, 290/4.6=26...(7) HB2 HIS 10 - HB3 GLN 25 far 0 33 0 - 8.2-26.4 HB3 HIS 10 - HB3 GLN 25 far 0 49 0 - 9.0-25.6 Violated in 0 structures by 0.00 A. Peak 11553 from cnoeabs.peaks (2.29, 1.16, 24.82 ppm; 5.67 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 75 + HG2 LYS 76 OK 100 100 100 100 2.0-3.0 2222/8636=90...(24) HG2 GLU 90 + HG2 LYS 76 OK 35 92 40 94 5.0-7.5 1.8/10972=70...(9) HG3 GLU 81 - HG2 LYS 76 far 5 100 5 - 6.1-9.7 HG3 GLN 62 - QD1 LEU 26 far 3 57 5 - 6.4-11.6 HG2 GLN 62 - QD1 LEU 26 far 0 57 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 11554 from cnoeabs.peaks (2.14, 1.16, 24.82 ppm; 5.30 A): 4 out of 6 assignments used, quality = 0.95: HB2 GLU 75 + HG2 LYS 76 OK 78 78 100 100 4.1-5.5 1.8/8636=96, 4.4/6814=77...(19) HG LEU 29 + QD1 LEU 26 OK 46 49 95 100 2.9-6.3 2.1/8075=99, 2.1/8074=96...(20) HB VAL 73 + HG2 LYS 76 OK 37 73 50 100 5.6-8.1 2.1/8589=94, ~2164=48...(17) HB2 GLN 25 + QD1 LEU 26 OK 36 37 100 97 4.3-6.2 4.6/6084=60...(17) HG2 GLU 81 - HG2 LYS 76 far 15 100 15 - 5.8-9.3 HG2 GLN 111 - QD1 LEU 26 far 0 49 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 11555 from cnoeabs.peaks (1.98, 1.16, 24.82 ppm; 4.42 A): 2 out of 8 assignments used, quality = 1.00: HB3 GLU 75 + HG2 LYS 76 OK 100 100 100 100 4.4-5.2 8636=100, 6808/6814=71...(18) HB ILE 56 + QD1 LEU 26 OK 24 40 60 100 3.6-5.9 ~10595=45, ~10597=39...(29) HB3 GLU 90 - HG2 LYS 76 poor 20 60 45 74 4.2-5.8 3.0/10972=39...(8) HB VAL 63 - QD1 LEU 26 far 7 49 15 - 4.1-6.4 HB2 GLN 111 - QD1 LEU 26 far 0 40 0 - 6.7-9.3 QE MET 59 - QD1 LEU 26 far 0 50 0 - 7.6-10.1 QE MET 11 - QD1 LEU 26 far 0 32 0 - 8.1-17.7 HB2 LYS 34 - QD1 LEU 26 far 0 50 0 - 9.7-11.5 Violated in 7 structures by 0.05 A. Peak 11556 from cnoeabs.peaks (2.21, 1.53, 24.82 ppm; 6.19 A): 1 out of 1 assignment used, quality = 0.92: HG2 GLU 75 + HG3 LYS 76 OK 92 92 100 100 3.7-4.6 8646/2285=81...(22) Violated in 0 structures by 0.00 A. Peak 11557 from cnoeabs.peaks (1.38, 0.62, 26.93 ppm; 4.39 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 132 + QD2 LEU 79 OK 100 100 100 100 3.8-4.8 2.1/8738=93, ~10979=53...(22) HB2 ARG 109 - QD2 LEU 79 far 5 100 5 - 4.1-7.9 HB VAL 82 - QD2 LEU 79 far 0 98 0 - 5.4-6.2 HG LEU 116 - QD2 LEU 79 far 0 78 0 - 5.7-8.1 HB2 LEU 69 - QD2 LEU 79 far 0 100 0 - 6.5-9.3 HD2 LYS 114 - QD2 LEU 79 far 0 65 0 - 7.1-10.9 Violated in 8 structures by 0.06 A. Peak 11558 from cnoeabs.peaks (1.39, 0.78, 22.56 ppm; 3.24 A): 2 out of 21 assignments used, quality = 0.80: HB VAL 82 + QD1 LEU 79 OK 64 73 95 91 3.0-5.1 2.1/9941=49, 2.1/8616=45...(15) HB2 LEU 69 + QD2 LEU 95 OK 44 90 50 97 2.9-5.5 9073/2.1=46...(22) HB2 ARG 109 - QD1 LEU 79 poor 18 92 20 - 2.7-6.4 HG LEU 132 - QD1 LEU 79 far 4 87 5 - 3.7-6.4 HB2 LEU 69 - QD1 LEU 79 far 0 96 0 - 5.4-9.7 HB2 LEU 69 - QG2 THR 74 far 0 80 0 - 6.1-7.7 HG LEU 116 - QD1 LEU 79 far 0 99 0 - 6.1-8.8 HB VAL 82 - QG2 THR 74 far 0 58 0 - 6.6-7.1 HG3 LYS 93 - QD2 LEU 95 far 0 78 0 - 7.0-9.7 HB VAL 82 - QD2 LEU 126 far 0 34 0 - 7.1-10.5 HG LEU 116 - QG2 THR 74 far 0 85 0 - 7.2-8.1 HG LEU 116 - QD2 LEU 95 far 0 94 0 - 7.6-9.8 HD2 LYS 114 - QD1 LEU 79 far 0 96 0 - 7.7-11.3 HB2 ARG 35 - QD2 LEU 95 far 0 93 0 - 8.0-10.6 HG LEU 132 - QD2 LEU 126 far 0 42 0 - 8.0-13.0 HB2 LEU 69 - QD2 LEU 126 far 0 49 0 - 8.0-13.3 HG LEU 116 - QD2 LEU 126 far 0 53 0 - 8.4-12.7 HB VAL 82 - QD2 LEU 95 far 0 67 0 - 8.6-11.4 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 8.9-10.9 HB3 LEU 39 - QD2 LEU 95 far 0 78 0 - 9.4-11.6 HB2 ARG 109 - QG2 THR 74 far 0 76 0 - 9.5-12.1 Violated in 8 structures by 0.07 A. Peak 11559 from cnoeabs.peaks (6.77, 0.62, 26.93 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 112 + QD2 LEU 79 OK 98 98 100 100 1.8-3.2 2.2/8717=100, ~8719=98...(12) H LYS 76 - QD2 LEU 79 far 0 89 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 11560 from cnoeabs.peaks (6.75, 0.78, 22.56 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 11561 from cnoeabs.peaks (7.90, 1.80, 29.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HD22 ASN 139 + HD3 LYS 86 OK 99 100 100 99 3.7-7.0 ~11565=71, 11562/1.8=63...(8) H ILE 83 + HD3 LYS 86 OK 46 100 80 57 6.8-8.4 11562/1.8=34, ~2531=21 Violated in 0 structures by 0.00 A. Peak 11562 from cnoeabs.peaks (7.89, 1.70, 29.40 ppm; 5.74 A): 2 out of 2 assignments used, quality = 0.94: HD22 ASN 139 + HD2 LYS 86 OK 88 99 90 98 2.5-8.2 1.7/11565=59...(9) H ILE 83 + HD2 LYS 86 OK 47 97 80 61 5.5-8.5 8838/8853=35...(4) Violated in 2 structures by 0.15 A. Peak 11563 from cnoeabs.peaks (8.13, 1.70, 29.40 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: H LEU 87 + HD2 LYS 86 OK 99 99 100 100 4.5-5.6 6992/2727=86...(11) H SER 138 - HD2 LYS 86 far 0 85 0 - 7.5-11.6 Violated in 12 structures by 0.12 A. Peak 11564 from cnoeabs.peaks (8.12, 1.80, 29.40 ppm; 5.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HD3 LYS 86 OK 100 100 100 100 5.3-6.2 6991/2737=96...(10) H SER 138 - HD3 LYS 86 far 0 78 0 - 7.6-10.6 H THR 107 - HD3 LYS 86 far 0 60 0 - 9.6-13.9 Violated in 13 structures by 0.09 A. Peak 11565 from cnoeabs.peaks (6.96, 1.70, 29.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HD21 ASN 139 + HD2 LYS 86 OK 97 97 100 100 2.3-6.6 9746/8853=69...(9) Violated in 0 structures by 0.00 A. Peak 11566 from cnoeabs.peaks (1.29, 0.42, 24.59 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.89: HG LEU 87 + QG2 VAL 82 OK 89 93 95 100 3.6-4.8 2.1/8882=78, 3.0/8880=46...(39) HG LEU 79 - QG2 VAL 82 far 0 81 0 - 5.2-6.1 HG12 ILE 83 - QG2 VAL 82 far 0 87 0 - 5.9-6.5 QB ALA 104 - QG2 VAL 82 far 0 99 0 - 8.0-9.6 HB2 LEU 132 - QG2 VAL 82 far 0 68 0 - 8.4-9.0 QG2 THR 99 - QG2 VAL 82 far 0 63 0 - 9.5-14.9 Violated in 17 structures by 0.21 A. Peak 11567 from cnoeabs.peaks (1.75, 0.42, 24.59 ppm; 3.82 A): 2 out of 6 assignments used, quality = 0.93: HB3 GLU 81 + QG2 VAL 82 OK 80 85 95 100 3.2-4.8 4.6/6896=45, 4.0/8776=41...(23) HB2 GLU 81 + QG2 VAL 82 OK 64 99 65 100 3.3-5.4 4.6/6896=45, 4.0/8776=41...(24) HB ILE 83 - QG2 VAL 82 far 0 99 0 - 5.9-6.2 HG3 ARG 89 - QG2 VAL 82 far 0 81 0 - 6.4-9.4 HB3 ARG 109 - QG2 VAL 82 far 0 73 0 - 7.0-9.1 HG LEU 95 - QG2 VAL 82 far 0 95 0 - 8.2-9.4 Violated in 2 structures by 0.02 A. Peak 11568 from cnoeabs.peaks (1.53, 0.42, 24.59 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.95: HG3 LYS 76 + QG2 VAL 82 OK 95 100 95 100 2.3-4.5 3.0/8801=51...(26) HG3 LYS 85 - QG2 VAL 82 poor 20 98 20 - 3.8-5.0 HD2 LYS 76 - QG2 VAL 82 far 5 100 5 - 2.8-5.2 HB3 LEU 79 - QG2 VAL 82 far 0 81 0 - 4.9-5.9 QB ALA 135 - QG2 VAL 82 far 0 99 0 - 6.2-7.0 HG2 LYS 93 - QG2 VAL 82 far 0 100 0 - 9.6-11.6 Violated in 1 structures by 0.06 A. Peak 11569 from cnoeabs.peaks (2.27, 1.57, 28.74 ppm; 4.79 A): 2 out of 13 assignments used, quality = 0.94: HG3 GLU 81 + HD3 LYS 85 OK 79 93 85 100 2.3-6.4 ~8779=58, 8787/3.0=56...(38) HG3 GLU 81 + HD2 LYS 85 OK 73 86 85 100 2.0-6.9 ~8779=58, 8787/3.0=56...(38) HG3 GLN 62 - HD3 LYS 61 far 4 45 10 - 4.9-9.6 HG3 GLU 90 - HD2 LYS 85 far 4 83 5 - 5.6-11.0 HG2 GLN 62 - HD3 LYS 61 far 2 48 5 - 5.2-7.9 HG3 GLN 62 - HD2 LYS 61 far 2 45 5 - 5.2-9.9 HG2 GLU 90 - HD2 LYS 85 far 0 96 0 - 5.8-11.2 HG2 GLN 62 - HD2 LYS 61 far 0 48 0 - 6.0-8.3 HG3 GLU 90 - HD3 LYS 85 far 0 90 0 - 6.0-11.2 HG2 GLU 90 - HD3 LYS 85 far 0 100 0 - 6.2-11.3 HG3 GLU 75 - HD3 LYS 85 far 0 90 0 - 7.9-12.1 HG3 GLU 75 - HD2 LYS 85 far 0 83 0 - 8.0-12.6 HG2 GLU 131 - HD2 LYS 85 far 0 96 0 - 9.9-15.4 Violated in 2 structures by 0.02 A. Peak 11570 from cnoeabs.peaks (2.14, 1.57, 28.74 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.95: HG2 GLU 81 + HD2 LYS 85 OK 80 100 80 100 2.7-6.2 8779/3.0=74, 8780/3.0=59...(34) HG2 GLU 81 + HD3 LYS 85 OK 76 96 80 100 2.6-5.4 8779/3.0=74, 8780/3.0=59...(34) HB VAL 73 - HD3 LYS 85 far 0 75 0 - 9.3-13.8 HB2 GLU 75 - HD2 LYS 85 far 0 87 0 - 9.8-13.9 HB2 GLU 75 - HD3 LYS 85 far 0 79 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 11571 from cnoeabs.peaks (0.77, 3.30, 29.09 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 73 + HB2 TRP 88 OK 96 97 100 100 5.7-6.7 8555/6.4=70, 8554/6.5=68...(11) QD1 LEU 79 + HB2 TRP 88 OK 87 92 95 99 6.6-9.1 8720/6.5=69, 9935/6.4=61...(14) QD1 LEU 108 + HB2 TRP 88 OK 83 83 100 100 1.8-4.3 9221/9211=94...(18) QD2 LEU 95 - HB2 TRP 88 lone 1 97 25 3 7.3-9.8 8945/6.4=1 QD1 LEU 72 - HB2 TRP 88 far 0 98 0 - 7.7-9.8 QD2 LEU 72 - HB2 TRP 88 far 0 100 0 - 8.7-10.1 QD1 ILE 136 - HB2 TRP 88 far 0 97 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 11572 from cnoeabs.peaks (0.70, 3.07, 29.09 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 87 + HB3 TRP 88 OK 91 100 100 92 6.7-7.5 2816/7017=55, ~1825=28...(9) QD2 LEU 87 + HB3 TRP 88 OK 88 100 90 99 4.2-7.9 10771/10641=87...(8) QD2 LEU 108 + HB3 TRP 88 OK 65 68 95 100 4.5-7.7 ~10168=81, 10226/4.2=52...(11) Violated in 0 structures by 0.00 A. Peak 11573 from cnoeabs.peaks (7.14, 7.49, 128.32 ppm; 6.75 A): 1 out of 1 assignment used, quality = 0.78: QD PHE 106 + HD1 TRP 88 OK 78 100 85 92 6.4-8.2 10209/9210=87, 3.7/4747=34 Violated in 16 structures by 0.59 A. Peak 11574 from cnoeabs.peaks (0.89, 1.65, 27.04 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.96: QG2 ILE 136 + HG2 ARG 140 OK 96 96 100 100 1.9-4.0 11575/1.8=80...(16) QD1 LEU 97 - HG2 ARG 89 far 0 70 0 - 5.8-10.1 QD1 ILE 101 - HG2 ARG 89 far 0 76 0 - 7.3-12.4 QG2 ILE 101 - HG2 ARG 89 far 0 73 0 - 8.7-11.8 Violated in 1 structures by 0.00 A. Peak 11575 from cnoeabs.peaks (0.89, 1.74, 27.04 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.98: QG2 ILE 136 + HG3 ARG 140 OK 98 99 100 99 2.6-3.7 11574/1.8=67...(14) QD1 LEU 97 - HG3 ARG 89 far 3 65 5 - 4.4-9.8 QD1 ILE 101 - HG3 ARG 89 far 0 68 0 - 5.8-12.3 QG2 ILE 101 - HG3 ARG 89 far 0 66 0 - 7.2-11.6 QD1 LEU 64 - HG3 ARG 89 far 0 34 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 11576 from cnoeabs.peaks (8.01, 3.19, 43.40 ppm; 5.06 A): 4 out of 16 assignments used, quality = 1.00: H ARG 145 + HD3 ARG 144 OK 99 99 100 100 2.1-5.8 7888/4.0=86, 7889/4.0=73...(8) H ARG 145 + HD2 ARG 144 OK 97 98 100 100 2.1-6.0 7888/4.0=86, 7889/4.0=73...(8) H ARG 144 + HD3 ARG 144 OK 89 89 100 100 2.3-5.8 7878/4.0=68, 6.1=57...(22) H ARG 144 + HD2 ARG 144 OK 86 86 100 100 1.9-5.9 7878/4.0=68, 6.1=57...(22) H ILE 58 - HD2 ARG 55 far 6 64 10 - 5.2-10.7 H ILE 58 - HD3 ARG 55 far 4 71 5 - 5.6-9.9 H ARG 140 - HD2 ARG 141 far 3 63 5 - 5.9-7.9 H ARG 140 - HD3 ARG 144 far 0 83 0 - 6.2-15.6 H ARG 140 - HD3 ARG 141 far 0 51 0 - 6.6-8.0 H ARG 144 - HD3 ARG 141 far 0 55 0 - 6.6-10.7 H ALA 104 - HD3 ARG 144 far 0 92 0 - 6.7-20.4 H ARG 144 - HD2 ARG 141 far 0 69 0 - 7.0-11.6 H ALA 104 - HD2 ARG 144 far 0 89 0 - 7.7-21.0 H ARG 140 - HD2 ARG 144 far 0 80 0 - 7.7-16.0 H ARG 145 - HD3 ARG 141 far 0 68 0 - 8.9-14.9 H ARG 145 - HD2 ARG 141 far 0 82 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 11577 from cnoeabs.peaks (1.90, 0.93, 18.02 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.99: HB3 LEU 69 + QG2 ILE 91 OK 96 99 100 97 3.7-4.6 3.0/11533=70...(14) QE MET 68 + QG2 ILE 91 OK 73 98 90 83 4.4-5.0 8454/8531=38...(10) HB3 LYS 93 - QG2 ILE 91 far 0 99 0 - 6.5-7.1 HB3 GLN 111 - QG2 ILE 91 far 0 100 0 - 6.6-8.2 HG13 ILE 83 - QG2 ILE 91 far 0 90 0 - 6.8-7.4 HB3 ARG 89 - QG2 ILE 91 far 0 100 0 - 8.1-8.3 HB2 MET 59 - QG2 ILE 91 far 0 81 0 - 8.2-9.1 HB ILE 101 - QG2 ILE 91 far 0 100 0 - 9.1-11.3 HB2 LYS 86 - QG2 ILE 91 far 0 87 0 - 9.5-10.1 Violated in 4 structures by 0.02 A. Peak 11578 from cnoeabs.peaks (4.33, 1.15, 22.16 ppm; 3.98 A): 0 out of 5 assignments used, quality = 0.00: HA PRO 12 - QG2 THR 18 far 4 40 10 - 4.2-11.9 HA ILE 56 - QG2 THR 18 far 0 33 0 - 5.2-17.5 HA SER 100 - QG2 THR 92 far 0 78 0 - 5.9-10.0 HA ASP 65 - QG2 THR 92 far 0 60 0 - 8.4-10.1 HA TYR 70 - QG2 THR 92 far 0 100 0 - 9.3-10.3 Violated in 20 structures by 2.43 A. Peak 11579 from cnoeabs.peaks (7.67, 1.70, 42.25 ppm; 6.02 A): 1 out of 3 assignments used, quality = 0.90: H LEU 97 + HB3 LEU 95 OK 90 90 100 100 2.5-4.8 7135/4.6=83...(16) H LEU 66 - HB3 LEU 95 poor 16 60 40 69 6.0-9.2 3.6/8385=37...(6) H GLU 28 - HB3 LEU 95 far 0 65 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 11580 from cnoeabs.peaks (8.09, 1.70, 42.25 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: H ASN 96 + HB3 LEU 95 OK 97 97 100 100 1.9-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 11581 from cnoeabs.peaks (8.10, 1.67, 42.25 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.81: H ASN 96 + HB2 LEU 95 OK 81 81 100 100 2.2-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 11582 from cnoeabs.peaks (2.33, 1.57, 41.41 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.96: HG3 GLU 120 + HB2 LEU 126 OK 90 96 95 100 3.3-7.9 9494/3.1=60...(21) HG2 GLU 120 + HB2 LEU 126 OK 59 63 95 100 3.2-7.7 ~9494=56, ~10252=56...(21) HG3 GLU 120 - HB3 LEU 79 lone 7 42 95 17 2.6-7.7 11605=6, 9494/2378=3 HG2 GLU 120 - HB3 LEU 79 lone 3 24 100 13 2.8-7.5 1.8/11605=5, 11605=3 Violated in 1 structures by 0.00 A. Peak 11583 from cnoeabs.peaks (8.48, 1.59, 41.06 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: H VAL 80 + HB2 LEU 79 OK 99 99 100 100 2.3-4.0 4.1=100 H LEU 108 - HB2 LEU 97 poor 11 39 70 41 6.3-8.6 4.7/9248=18, 4.8/3505=14...(4) H LYS 123 - HB2 LEU 79 far 0 85 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 11584 from cnoeabs.peaks (8.80, 1.59, 41.06 ppm; 6.64 A): 1 out of 1 assignment used, quality = 0.96: H LEU 79 + HB2 LEU 79 OK 96 96 100 100 2.2-2.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 11585 from cnoeabs.peaks (1.35, 0.88, 26.03 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 60 + QD1 LEU 97 OK 93 99 95 99 1.9-4.9 11586/2.1=86...(16) HB VAL 82 - QD1 LEU 97 far 0 73 0 - 9.6-11.9 HD3 LYS 76 - QD1 LEU 97 far 0 100 0 - 9.8-13.4 Violated in 13 structures by 0.31 A. Peak 11586 from cnoeabs.peaks (1.35, 0.85, 22.50 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.87: QB ALA 60 + QD2 LEU 97 OK 87 99 95 92 1.8-4.5 11585/2.1=45...(15) QB ALA 60 - QD1 LEU 64 far 0 79 0 - 6.0-7.1 HB3 LEU 39 - QD1 LEU 64 far 0 43 0 - 8.4-10.1 HB VAL 82 - QD1 LEU 64 far 0 53 0 - 9.2-10.1 HD3 LYS 76 - QD1 LEU 64 far 0 82 0 - 10.0-12.7 Violated in 15 structures by 0.21 A. Peak 11587 from cnoeabs.peaks (9.20, 2.00, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H TYR 112 + HB2 GLN 111 OK 100 100 100 100 2.9-4.1 4.6=100 H ASP 65 + HB2 GLN 111 OK 39 100 40 98 7.4-9.0 5.0/11023=86...(8) Violated in 0 structures by 0.00 A. Peak 11588 from cnoeabs.peaks (6.66, 1.22, 21.95 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 111 + QG2 THR 107 OK 100 100 100 100 2.0-4.7 3.5/9254=89...(9) Violated in 0 structures by 0.00 A. Peak 11589 from cnoeabs.peaks (6.87, 1.22, 21.95 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.87: HE21 GLN 111 + QG2 THR 107 OK 87 87 100 100 1.9-5.1 3.5/9254=98...(6) HE21 GLN 25 - QG2 THR 107 far 0 68 0 - 9.1-14.5 HE21 GLN 62 - QG2 THR 107 far 0 97 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 11591 from cnoeabs.peaks (3.95, 1.58, 26.88 ppm; 4.80 A): 2 out of 15 assignments used, quality = 0.86: HA PHE 106 + HG3 ARG 109 OK 69 100 70 99 2.3-5.8 3539/2.8=70, 3428/2.8=58...(14) HA PHE 106 + HG2 ARG 109 OK 54 72 75 99 3.3-6.1 3539/2.8=70, 3428/2.8=58...(15) HB3 SER 103 - HG2 ARG 145 far 4 83 5 - 4.8-20.8 HB3 SER 103 - HG3 ARG 145 far 4 78 5 - 4.3-20.0 HA LYS 86 - HG3 ARG 109 far 0 81 0 - 6.1-9.2 HA LYS 86 - HG2 ARG 109 far 0 52 0 - 6.3-9.5 HA3 GLY 143 - HG2 ARG 145 far 0 68 0 - 7.9-10.7 HA GLU 75 - HG3 ARG 124 far 0 46 0 - 7.9-10.5 HB3 SER 103 - HG3 ARG 109 far 0 98 0 - 8.0-12.0 HA2 GLY 143 - HG2 ARG 145 far 0 66 0 - 8.2-11.2 HA2 GLY 143 - HG3 ARG 145 far 0 61 0 - 8.4-10.6 HA3 GLY 143 - HG3 ARG 145 far 0 63 0 - 8.5-10.7 HB3 SER 103 - HG2 ARG 109 far 0 69 0 - 9.0-12.0 HD3 PRO 129 - HG3 ARG 124 far 0 66 0 - 9.6-13.8 HA PHE 106 - HG3 ARG 145 far 0 81 0 - 10.0-21.4 Violated in 4 structures by 0.03 A. Peak 11592 from cnoeabs.peaks (0.65, 2.00, 27.32 ppm; 6.25 A): 1 out of 6 assignments used, quality = 0.89: QD2 LEU 64 + HB2 GLN 111 OK 89 89 100 100 1.9-3.5 2.1/11023=100...(21) QD2 LEU 66 - HB2 GLN 111 lone 15 83 95 19 4.4-7.9 ~9890=17 QD2 LEU 79 - HB2 GLN 111 far 0 60 0 - 7.5-9.0 QD1 ILE 83 - HB2 GLN 111 far 0 68 0 - 8.2-10.2 QD2 LEU 39 - HB2 GLN 111 far 0 85 0 - 8.2-10.1 QD2 LEU 66 - HG3 PRO 52 far 0 81 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 11593 from cnoeabs.peaks (9.20, 1.90, 27.32 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.95: H TYR 112 + HB3 GLN 111 OK 95 95 100 100 2.2-3.2 4.6=100 H ASP 65 - HB3 GLN 111 far 5 96 5 - 7.7-9.4 H TYR 112 - HG13 ILE 83 far 0 51 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 11594 from cnoeabs.peaks (2.69, 3.91, 62.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 TYR 115 + HA TYR 112 OK 100 100 100 100 4.0-6.7 7430/7415=96...(10) HB3 MET 46 - HA TYR 112 far 0 63 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 11595 from cnoeabs.peaks (7.15, 2.25, 32.48 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 117 + HG2 MET 113 OK 99 99 100 100 2.0-5.6 8716/9326=97...(12) QE TYR 115 - HG2 MET 113 far 15 99 15 - 7.2-10.0 QD PHE 106 - HG2 MET 113 far 0 92 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 11596 from cnoeabs.peaks (7.14, 2.75, 32.48 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 117 + HG3 MET 113 OK 100 100 100 100 3.2-5.8 9310/3727=100...(11) QE TYR 115 - HG3 MET 113 far 13 87 15 - 6.9-10.3 QD PHE 106 - HG3 MET 113 far 0 100 0 - 8.2-11.4 QE PHE 45 - HG3 MET 113 far 0 85 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 11597 from cnoeabs.peaks (7.50, 0.42, 24.59 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.62: H ILE 91 + QG2 VAL 82 OK 62 63 100 99 4.5-5.1 4.5/8813=70...(13) HD1 TRP 88 - QG2 VAL 82 far 4 85 5 - 5.6-6.3 H TYR 70 - QG2 VAL 82 far 0 96 0 - 7.3-8.0 Violated in 2 structures by 0.01 A. Peak 11599 from cnoeabs.peaks (0.30, 2.95, 41.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 42 + HB2 TYR 115 OK 100 100 100 100 2.2-4.1 10949=99, 9392/10290=95...(12) Violated in 0 structures by 0.00 A. Peak 11600 from cnoeabs.peaks (3.87, 3.22, 37.52 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HA MET 46 - HB3 TYR 117 lone 4 63 40 17 6.3-10.0 1045=9, 10501/10462=6 HB2 SER 127 - HB3 TYR 117 far 0 60 0 - 8.1-13.6 Violated in 19 structures by 0.85 A. Peak 11601 from cnoeabs.peaks (4.08, 3.22, 37.52 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.93: HD3 PRO 118 + HB3 TYR 117 OK 93 93 100 100 1.6-3.6 4.5=100 HA LEU 132 - HB3 TYR 117 far 0 100 0 - 8.3-11.3 HA VAL 53 - HB3 TYR 117 far 0 100 0 - 9.6-13.4 HB THR 110 - HB3 TYR 117 far 0 63 0 - 9.6-12.0 HA PRO 52 - HB3 TYR 117 far 0 85 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 11602 from cnoeabs.peaks (8.56, 2.72, 30.57 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: H CYS 121 + HB3 GLU 120 OK 92 92 100 100 1.9-4.1 4.6=100 H LEU 72 - HB3 GLU 120 far 0 97 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 11603 from cnoeabs.peaks (8.53, 2.61, 30.57 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: H CYS 121 + HB2 GLU 120 OK 97 97 100 100 2.4-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 11604 from cnoeabs.peaks (1.85, 2.30, 36.86 ppm; 5.88 A): 3 out of 12 assignments used, quality = 0.98: HB3 LYS 76 + HG3 GLU 75 OK 78 78 100 100 4.1-4.7 8627/6798=85...(29) HB3 LEU 126 + HG2 GLU 120 OK 77 97 80 99 3.4-7.5 ~9494=48, ~10252=45...(20) HB3 LEU 126 + HG3 GLU 120 OK 67 68 100 99 3.4-6.8 3.0/10252=58...(19) HG LEU 69 - HG2 GLU 120 far 0 98 0 - 7.4-12.8 HG LEU 69 - HG3 GLU 120 far 0 69 0 - 8.7-12.2 HB2 LYS 93 - HG3 GLU 75 far 0 77 0 - 8.7-12.3 HG LEU 69 - HG3 GLU 75 far 0 76 0 - 8.8-9.6 HB3 LYS 76 - HG2 GLU 120 far 0 99 0 - 9.2-12.3 HB3 LEU 126 - HG3 GLU 75 far 0 75 0 - 9.3-11.5 HB3 LYS 85 - HG3 GLU 75 far 0 74 0 - 9.3-12.1 HB3 MET 68 - HG3 GLU 75 far 0 46 0 - 9.5-10.2 HB3 LYS 76 - HG3 GLU 120 far 0 71 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 11605 from cnoeabs.peaks (1.56, 2.32, 36.86 ppm; 6.80 A): 4 out of 12 assignments used, quality = 1.00: HB2 LEU 126 + HG3 GLU 120 OK 95 100 95 100 3.3-7.9 3.1/9494=61...(21) HG3 ARG 124 + HG3 GLU 120 OK 78 97 100 81 3.1-7.4 11072/9494=56...(9) HB2 LEU 126 + HG2 GLU 120 OK 69 73 95 100 3.2-7.7 ~9494=56, ~10252=56...(21) HG3 ARG 124 + HG2 GLU 120 OK 43 67 95 67 4.1-8.6 11072/9494=36, ~4854=16...(10) HB3 LEU 79 - HG3 GLU 120 poor 19 90 95 22 2.6-7.7 2378/9494=11, 11582=4...(4) HB3 LEU 79 - HG2 GLU 120 lone 10 60 100 17 2.8-7.5 2378/9494=7, 11582/1.8=4 HG2 ARG 109 - HG2 GLU 120 far 0 73 0 - 8.6-13.3 HG3 ARG 109 - HG2 GLU 120 far 0 65 0 - 8.7-14.8 HG2 ARG 145 - HG2 GLU 142 far 0 77 0 - 8.8-14.9 HG2 ARG 109 - HG3 GLU 120 far 0 100 0 - 9.0-14.2 HG3 ARG 109 - HG3 GLU 120 far 0 95 0 - 9.1-15.5 HG3 ARG 145 - HG2 GLU 142 far 0 77 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 11606 from cnoeabs.peaks (0.33, 1.94, 29.51 ppm; 5.95 A): 1 out of 2 assignments used, quality = 0.96: HG2 LYS 123 + HB3 GLU 122 OK 96 96 100 100 4.9-6.1 1.8/11034=93...(33) QD2 LEU 42 - HB3 GLU 122 far 0 83 0 - 7.3-9.1 Violated in 1 structures by 0.01 A. Peak 11607 from cnoeabs.peaks (6.32, 0.34, 22.91 ppm; 6.30 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HG2 LYS 123 OK 100 100 100 100 2.8-5.0 2.2/9434=96, ~9464=79...(13) Violated in 0 structures by 0.00 A. Peak 11608 from cnoeabs.peaks (2.12, 0.76, 22.25 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.85: HB2 GLU 75 + QD2 LEU 72 OK 85 100 85 100 4.2-5.4 8630/2.1=79, ~8637=60...(26) HB VAL 73 - QD2 LEU 72 far 0 100 0 - 5.8-6.7 HB VAL 73 - QD2 LEU 95 far 0 45 0 - 6.2-8.8 HB2 GLU 75 - QD2 LEU 95 far 0 44 0 - 7.4-11.3 HG2 GLN 111 - QD2 LEU 95 far 0 40 0 - 7.5-10.2 HB3 GLN 25 - QD2 LEU 95 far 0 30 0 - 8.0-11.6 Violated in 19 structures by 0.41 A. Peak 11609 from cnoeabs.peaks (1.97, 0.76, 22.25 ppm; 4.06 A): 0 out of 10 assignments used, quality = 0.00: HB3 GLU 75 - QD2 LEU 72 poor 20 100 20 - 4.2-5.8 QE MET 59 - QD2 LEU 95 far 2 37 5 - 4.8-7.2 HB2 GLN 111 - QD2 LEU 95 far 0 28 0 - 6.9-9.5 HB VAL 63 - QD2 LEU 95 far 0 36 0 - 7.8-10.3 HB3 GLU 75 - QD2 LEU 95 far 0 45 0 - 7.9-11.1 QE MET 59 - QD2 LEU 72 far 0 92 0 - 8.0-9.6 HB2 LYS 34 - QD2 LEU 72 far 0 97 0 - 9.0-11.7 HB ILE 56 - QD2 LEU 95 far 0 33 0 - 9.1-12.4 HB3 PRO 98 - QD2 LEU 95 far 0 28 0 - 9.6-11.3 QE MET 113 - QD2 LEU 95 far 0 34 0 - 9.8-12.3 Violated in 19 structures by 0.70 A. Peak 11610 from cnoeabs.peaks (3.07, 4.08, 57.69 ppm; 6.80 A): 3 out of 8 assignments used, quality = 0.93: HB2 TYR 27 + HA LEU 26 OK 64 66 100 98 5.5-6.5 6096/3.6=78, 290/2.9=37...(13) HE3 LYS 34 + HA LYS 34 OK 58 58 100 100 2.1-6.2 6.2=100 HE2 LYS 34 + HA LYS 34 OK 51 51 100 100 2.7-6.0 6.2=100 HB3 ASP 30 - HA LEU 26 poor 15 75 20 - 5.8-9.3 HB3 ASP 30 - HA LYS 34 far 3 68 5 - 7.4-10.3 HA2 GLY 78 - HA LEU 132 far 0 99 0 - 8.0-9.8 HB2 TYR 27 - HA LYS 34 far 0 59 0 - 9.5-12.6 HE2 LYS 86 - HA LEU 132 far 0 97 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 11611 from cnoeabs.peaks (0.99, 1.52, 18.21 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 136 + QB ALA 135 OK 100 100 100 100 3.1-3.7 2.1/9689=93...(15) QD2 LEU 69 - QB ALA 135 far 0 76 0 - 9.7-10.5 QD1 LEU 116 - QB ALA 135 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 11612 from cnoeabs.peaks (3.35, 0.91, 22.18 ppm; 5.36 A): 2 out of 4 assignments used, quality = 0.99: HD2 PRO 57 + QG1 VAL 53 OK 94 99 100 95 3.8-5.1 3.8/11305=77...(12) HD3 PRO 57 + QG1 VAL 53 OK 92 97 100 95 3.0-4.8 3.8/11305=77...(12) HD2 PRO 57 - QG1 VAL 63 poor 13 62 35 60 5.8-7.3 ~8359=26, 8359/2.1=20...(7) HD3 PRO 57 - QG1 VAL 63 far 6 59 10 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 11614 from cnoeabs.peaks (1.64, 4.00, 62.89 ppm; 6.80 A): 1 out of 12 assignments used, quality = 0.84: HG2 ARG 140 + HB3 SER 138 OK 84 89 100 95 6.2-7.4 7764/10475=86...(6) HG2 ARG 140 - HB2 SER 138 poor 18 89 40 52 6.5-8.2 7826/9751=44...(3) HD3 LYS 93 - HB3 SER 100 far 4 71 5 - 7.3-14.0 HG13 ILE 136 - HB3 SER 138 far 0 90 0 - 7.7-8.7 HG3 ARG 144 - HB2 SER 103 far 0 34 0 - 8.2-18.4 HG2 ARG 89 - HB3 SER 100 far 0 44 0 - 8.3-16.0 HG13 ILE 136 - HB2 SER 138 far 0 90 0 - 8.6-9.9 HG3 ARG 144 - HB2 SER 138 far 0 81 0 - 9.2-17.3 HG2 ARG 140 - HB2 SER 103 far 0 39 0 - 9.4-12.9 HB2 PRO 57 - HB2 SER 103 far 0 45 0 - 9.6-12.9 HG13 ILE 136 - HB2 SER 103 far 0 41 0 - 9.7-13.1 HG3 ARG 144 - HB3 SER 138 far 0 81 0 - 9.8-18.0 Violated in 17 structures by 0.28 A. Peak 11615 from cnoeabs.peaks (4.36, 4.22, 58.90 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.59: HA ASN 96 + HA LYS 93 OK 59 83 75 95 2.9-5.4 9085=68, 3.0/11692=62...(7) Violated in 14 structures by 0.48 A. Peak 11616 from cnoeabs.peaks (0.90, 4.08, 57.69 ppm; 3.26 A): 2 out of 11 assignments used, quality = 1.00: QG2 VAL 80 + HA LEU 132 OK 100 100 100 100 1.7-1.9 8748=96, 8755/4511=57...(23) QD2 LEU 29 + HA LEU 26 OK 62 63 100 99 1.8-2.3 2.1/8060=59, 2.1/9769=51...(25) QG2 VAL 63 - HA LEU 26 poor 16 39 40 - 3.2-4.6 QG1 VAL 63 - HA LEU 26 far 7 73 10 - 3.3-5.9 QG2 ILE 136 - HA LEU 132 far 0 92 0 - 6.6-7.1 QD2 LEU 29 - HA LYS 34 far 0 56 0 - 7.5-11.6 QG1 VAL 53 - HA LEU 26 far 0 74 0 - 7.9-10.3 HB2 LEU 64 - HA LEU 26 far 0 55 0 - 8.5-9.3 QD1 LEU 97 - HA LEU 26 far 0 63 0 - 9.0-12.5 HB3 LEU 42 - HA LEU 26 far 0 39 0 - 9.5-10.9 HB3 LEU 42 - HA LYS 34 far 0 35 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 11617 from cnoeabs.peaks (1.57, 3.65, 66.86 ppm; 5.29 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 109 - HA THR 92 far 0 100 0 - 9.8-13.3 Violated in 20 structures by 6.93 A. Peak 11618 from cnoeabs.peaks (3.97, 0.32, 10.52 ppm; 5.92 A): 3 out of 5 assignments used, quality = 0.99: HA3 GLY 94 + QD1 ILE 91 OK 93 93 100 99 5.0-6.1 9258/8541=89...(6) HA GLU 75 + QD1 ILE 91 OK 69 99 70 99 6.2-7.1 3.6/8994=89, 3.0/8639=71...(5) HA LEU 69 + QD1 ILE 91 OK 65 65 100 100 4.5-4.8 4.1/9895=86...(11) HA PHE 106 - QD1 ILE 91 far 0 96 0 - 9.2-10.8 HB3 SER 127 - QD1 ILE 91 far 0 89 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 11619 from cnoeabs.peaks (4.05, 0.32, 10.52 ppm; 6.35 A): 1 out of 2 assignments used, quality = 0.63: HA GLU 90 + QD1 ILE 91 OK 63 63 100 100 4.4-5.0 3.6/2986=99, 2.9/8955=94...(17) HA GLU 81 - QD1 ILE 91 far 0 65 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 11621 from cnoeabs.peaks (2.91, 2.06, 58.74 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.1-5.2 4.8=100 HB3 ASP 32 + HA ARG 35 OK 62 78 80 100 3.9-6.4 ~10796=65, 10795/2.8=48...(11) Violated in 0 structures by 0.00 A. Peak 11622 from cnoeabs.peaks (3.02, 2.06, 58.74 ppm; 5.06 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 35 + HA ARG 35 OK 100 100 100 100 3.5-5.3 4.8=100 HB2 PHE 67 + HA ARG 35 OK 66 68 100 97 2.5-5.3 2.6/9778=65, 4.4/9776=56...(16) HE2 LYS 36 - HA ARG 35 far 0 100 0 - 7.2-9.2 HE3 LYS 36 - HA ARG 35 far 0 100 0 - 7.4-9.2 HB3 ASP 65 - HA ARG 35 far 0 68 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 11623 from cnoeabs.peaks (3.87, 1.40, 30.17 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 36 + HB2 ARG 35 OK 100 100 100 100 3.9-5.7 11235/6185=97, ~6197=93...(21) HA MET 68 + HB2 ARG 35 OK 21 68 40 76 6.0-9.9 ~9801=58, 2.9/8440=31...(4) Violated in 0 structures by 0.00 A. Peak 11624 from cnoeabs.peaks (8.15, 1.40, 30.17 ppm; 6.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 11627 from cnoeabs.peaks (8.15, 2.06, 58.74 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11628 from cnoeabs.peaks (3.82, 1.07, 26.58 ppm; 5.67 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 66 + QD2 LEU 26 OK 99 99 100 100 3.7-4.8 2.8/11443=97...(20) HA MET 68 - QD2 LEU 26 far 8 78 10 - 6.4-9.0 HA MET 68 - HG2 ARG 35 far 4 81 5 - 6.5-10.1 HA LEU 66 - HG2 ARG 35 far 0 100 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 11629 from cnoeabs.peaks (7.29, 1.07, 26.58 ppm; 4.57 A): 3 out of 7 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 26 OK 98 98 100 100 1.9-4.6 8408/2.1=91, 11233=85...(19) H ARG 35 + HG2 ARG 35 OK 73 73 100 100 2.5-4.7 4.5=100 H ASP 30 + HG2 ARG 35 OK 43 81 90 59 2.2-5.9 6135/1.8=22...(8) H PHE 67 - HG2 ARG 35 poor 15 100 30 51 4.7-8.4 8406/8111=36...(5) QD TYR 115 - QD2 LEU 26 far 4 82 5 - 4.3-6.8 H ASP 30 - QD2 LEU 26 far 0 78 0 - 5.5-8.1 H ARG 35 - QD2 LEU 26 far 0 70 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 11630 from cnoeabs.peaks (1.89, 1.22, 21.95 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 100 100 100 100 2.8-4.3 3.0/9254=84...(15) HB ILE 101 + QG2 THR 107 OK 78 99 80 98 5.1-7.5 2.1/9245=47...(16) HB2 MET 59 + QG2 THR 107 OK 64 71 100 90 1.9-6.0 4.2/10567=44...(10) HB3 LEU 69 - QG2 THR 107 far 0 97 0 - 7.9-9.0 HG13 ILE 83 - QG2 THR 107 far 0 83 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 11631 from cnoeabs.peaks (3.83, 1.22, 21.95 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 104 + QG2 THR 107 OK 96 96 100 100 3.7-4.3 3453/2.1=90...(14) HA THR 110 - QG2 THR 107 far 0 92 0 - 6.2-6.8 HA LEU 66 - QG2 THR 107 far 0 100 0 - 7.9-9.0 HB2 SER 100 - QG2 THR 107 far 0 100 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 11632 from cnoeabs.peaks (2.67, 1.48, 17.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.81: HB2 ASP 137 + QB ALA 134 OK 81 81 100 100 4.4-5.6 1.8/9641=100, ~4573=100...(12) Violated in 0 structures by 0.00 A. Peak 11633 from cnoeabs.peaks (3.84, 1.48, 17.84 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 133 + QB ALA 134 OK 100 100 100 100 5.0-5.0 9614=99, 7715/4575=91...(19) HB2 SER 127 - QB ALA 134 far 0 100 0 - 7.2-9.1 Violated in 20 structures by 0.31 A. Peak 11634 from cnoeabs.peaks (3.84, 4.21, 54.36 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 133 + HA ALA 134 OK 98 98 100 100 4.8-4.8 4.9=100 Violated in 0 structures by 0.00 A. Peak 11635 from cnoeabs.peaks (0.41, 0.85, 16.44 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QG2 ILE 83 OK 97 97 100 100 5.6-6.4 9999/2541=100, ~10004=97...(14) QG2 VAL 82 + QG2 ILE 83 OK 93 93 100 100 6.1-6.2 2.1/9989=100...(28) Violated in 0 structures by 0.00 A. Peak 11636 from cnoeabs.peaks (1.60, 3.93, 45.14 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.85: HG2 ARG 144 + HA2 GLY 143 OK 64 100 65 99 3.5-6.4 4.9/7875=57...(10) HG3 ARG 144 + HA2 GLY 143 OK 58 90 65 99 3.6-6.3 4.9/7875=57...(10) HG2 ARG 141 - HA2 GLY 143 far 0 99 0 - 7.0-10.2 Violated in 6 structures by 0.03 A. Peak 11637 from cnoeabs.peaks (1.72, 3.93, 45.14 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.96: HB3 ARG 144 + HA2 GLY 143 OK 96 96 100 100 4.5-5.6 4.0/7875=88...(11) HG3 ARG 140 - HA2 GLY 143 far 0 78 0 - 7.3-10.9 Violated in 5 structures by 0.02 A. Peak 11638 from cnoeabs.peaks (1.88, 3.93, 45.14 ppm; 5.89 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 144 + HA2 GLY 143 OK 99 99 100 100 5.0-6.5 7878/7875=97...(10) HB3 ARG 140 - HA2 GLY 143 far 0 96 0 - 6.8-9.7 HB3 ARG 141 - HA2 GLY 143 far 0 99 0 - 7.6-9.0 Violated in 9 structures by 0.11 A. Peak 11639 from cnoeabs.peaks (2.10, 3.93, 45.14 ppm; 5.88 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 142 + HA2 GLY 143 OK 100 100 100 100 4.5-5.0 3.0/10518=98...(10) Violated in 0 structures by 0.00 A. Peak 11640 from cnoeabs.peaks (6.75, 0.24, 22.24 ppm; 4.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 11641 from cnoeabs.peaks (6.26, 0.24, 22.24 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 38 + QG2 VAL 71 OK 94 95 100 100 3.4-5.2 2.2/8525=99...(9) QE TYR 119 - QG2 VAL 71 far 0 93 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 11642 from cnoeabs.peaks (2.75, 2.00, 28.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.99: HE2 LYS 76 + HB3 GLU 90 OK 92 100 100 92 2.2-3.7 10276=37, 1.8/10276=31...(13) HE3 LYS 76 + HB3 GLU 90 OK 91 99 100 92 2.3-4.8 10276=36, 1.8/10276=31...(13) Violated in 0 structures by 0.00 A. Peak 11643 from cnoeabs.peaks (7.94, 2.29, 33.54 ppm; 6.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 11644 from cnoeabs.peaks (8.30, 2.09, 30.00 ppm; 4.07 A): 2 out of 6 assignments used, quality = 0.97: H ASN 128 + HB2 GLU 131 OK 94 99 95 100 3.4-5.2 9500=95, 9498/1.8=73...(15) H GLY 143 + HB3 GLU 142 OK 47 47 100 100 2.6-4.3 3.6/4834=71, 4.7=66...(14) H THR 18 - HB3 LYS 61 far 0 73 0 - 6.7-17.8 H THR 99 - HB3 LYS 61 far 0 61 0 - 7.6-14.8 H LEU 39 - HB VAL 53 far 0 39 0 - 9.6-12.4 H LEU 64 - HB3 LYS 61 far 0 72 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 11646 from cnoeabs.peaks (4.26, 3.12, 43.40 ppm; 4.47 A): 0 out of 9 assignments used, quality = 0.00: HA ARG 140 - HD2 ARG 109 far 0 87 0 - 6.2-10.9 HA ALA 135 - HD2 ARG 109 far 0 94 0 - 7.1-10.2 HA ARG 141 - HD2 ARG 145 far 0 65 0 - 7.7-16.7 HA ARG 141 - HD3 ARG 145 far 0 65 0 - 8.0-16.7 HA GLU 142 - HD2 ARG 145 far 0 90 0 - 8.1-13.9 HA ARG 140 - HD2 ARG 145 far 0 96 0 - 8.2-16.9 HA GLU 142 - HD3 ARG 145 far 0 90 0 - 9.4-14.4 HA SER 138 - HD2 ARG 109 far 0 94 0 - 9.4-13.0 HA ARG 140 - HD3 ARG 145 far 0 96 0 - 9.6-16.7 Violated in 20 structures by 2.18 A. Peak 11647 from cnoeabs.peaks (6.84, 2.83, 39.70 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 54 + HB3 ASN 54 OK 100 100 100 100 3.0-3.8 3.5=100 QD PHE 67 - HB2 ASP 40 far 0 75 0 - 8.2-9.2 HD22 ASN 54 - HB2 ASP 40 far 0 90 0 - 9.3-18.5 Violated in 0 structures by 0.00 A. Peak 11648 from cnoeabs.peaks (6.84, 2.75, 39.70 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.2-4.1 3.5=100 QD PHE 67 - HB3 ASP 40 far 0 75 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 11662 from cnoeabs.peaks (7.84, 2.83, 39.70 ppm; 5.56 A): 2 out of 6 assignments used, quality = 1.00: H ARG 55 + HB3 ASN 54 OK 100 100 100 100 2.0-4.5 4.5=100 H SER 44 + HB2 ASP 40 OK 38 69 85 65 6.2-6.6 6340/3.0=42...(4) H TRP 17 - HB3 ASN 54 far 0 100 0 - 7.5-20.9 H TYR 27 - HB2 ASP 40 far 0 77 0 - 7.9-10.3 H LEU 26 - HB2 ASP 40 far 0 86 0 - 9.3-10.9 H SER 44 - HB3 ASN 54 far 0 83 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 11663 from cnoeabs.peaks (7.84, 2.75, 39.70 ppm; 4.87 A): 1 out of 5 assignments used, quality = 1.00: H ARG 55 + HB2 ASN 54 OK 100 100 100 100 2.1-4.4 4.5=100 H SER 44 - HB3 ASP 40 poor 18 56 50 64 5.6-6.1 6340/3.0=23...(9) H SER 44 - HB2 ASN 54 far 0 68 0 - 8.3-14.1 H TRP 17 - HB2 ASN 54 far 0 100 0 - 8.7-19.4 H TYR 27 - HB3 ASP 40 far 0 65 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 11664 from cnoeabs.peaks (1.88, 2.33, 28.08 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.97: HB3 LYS 48 + HB3 GLN 47 OK 97 100 100 97 4.6-5.4 10303/3.0=43...(16) HB2 LYS 48 - HB3 GLN 47 far 0 99 0 - 6.0-6.8 Violated in 19 structures by 0.38 A. Peak 11665 from cnoeabs.peaks (2.80, 2.14, 26.03 ppm; 4.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 11666 from cnoeabs.peaks (2.80, 1.98, 26.03 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 11667 from cnoeabs.peaks (3.57, 2.14, 26.03 ppm; 5.22 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 31 - HG LEU 29 far 0 25 0 - 6.9-8.6 Violated in 20 structures by 2.86 A. Peak 11668 from cnoeabs.peaks (3.57, 1.99, 26.03 ppm; 5.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 11669 from cnoeabs.peaks (1.98, 2.14, 26.03 ppm; 3.27 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 63 - HG LEU 29 far 0 39 0 - 7.5-10.5 HB2 LYS 34 - HG LEU 29 far 0 33 0 - 8.2-11.2 HB ILE 56 - HG LEU 29 far 0 24 0 - 8.6-11.7 Violated in 20 structures by 4.69 A. Peak 11670 from cnoeabs.peaks (2.14, 1.98, 26.03 ppm; 3.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 11700 from cnoeabs.peaks (8.40, 4.00, 60.14 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + HA MET 113 OK 100 100 100 100 3.7-5.1 9387=95, 3.9/10257=47...(7) H LEU 116 + HA MET 113 OK 71 78 95 95 3.0-5.5 9312/3.6=58, 4.5/9387=44...(10) Violated in 1 structures by 0.02 A. Peak 11701 from cnoeabs.peaks (3.44, 4.06, 49.98 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: HB2 TYR 117 + HD3 PRO 118 OK 99 99 100 100 1.8-3.6 4.5=100 HA LEU 42 - HD3 PRO 118 far 0 100 0 - 8.1-9.5 HB3 PHE 45 - HD3 PRO 118 far 0 87 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 11702 from cnoeabs.peaks (3.62, 3.83, 49.98 ppm; 5.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 11703 from cnoeabs.peaks (3.45, 3.83, 49.98 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 117 + HD2 PRO 118 OK 97 100 100 97 2.4-4.1 4.5=94, ~10235=11...(7) HA LEU 42 - HD2 PRO 118 far 0 100 0 - 6.7-8.0 HB3 PHE 45 - HD2 PRO 118 far 0 95 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 11704 from cnoeabs.peaks (4.76, 3.83, 49.98 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA TYR 117 + HD2 PRO 118 OK 99 99 100 100 3.7-3.8 3.8=100 HA LEU 116 + HD2 PRO 118 OK 59 63 100 94 3.0-3.8 3.9/10292=38, ~11708=35...(8) Violated in 0 structures by 0.00 A. Peak 11705 from cnoeabs.peaks (0.88, 4.06, 49.98 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 80 - HD3 PRO 118 far 0 96 0 - 7.9-10.4 QG1 VAL 53 - HD3 PRO 118 far 0 73 0 - 8.6-10.6 HB3 LEU 42 - HD3 PRO 118 far 0 95 0 - 9.1-10.7 Violated in 20 structures by 0.97 A. Peak 11706 from cnoeabs.peaks (6.85, 4.06, 49.98 ppm; 5.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 11707 from cnoeabs.peaks (8.41, 3.83, 49.98 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + HD2 PRO 118 OK 99 99 100 100 1.5-2.0 4.8=100 H LEU 116 + HD2 PRO 118 OK 49 65 100 75 4.4-5.2 3908/11703=24...(8) Violated in 0 structures by 0.00 A. Peak 11708 from cnoeabs.peaks (8.38, 4.06, 49.98 ppm; 6.19 A): 2 out of 2 assignments used, quality = 0.95: H LEU 116 + HD3 PRO 118 OK 80 100 100 80 5.4-6.4 9380/4.5=35, 7441/3.8=31...(7) H TYR 117 + HD3 PRO 118 OK 76 76 100 100 2.9-3.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 11709 from cnoeabs.peaks (8.29, 1.64, 41.95 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.98: H GLN 25 + HB3 LEU 26 OK 87 90 100 97 4.7-6.5 4.7/6082=59...(10) H LEU 39 + HB3 LEU 26 OK 72 85 90 94 5.9-9.5 4.3/10905=85, ~8461=21...(7) H LEU 64 + HB3 LEU 64 OK 53 53 100 100 2.1-2.4 3.8=100 H LEU 64 - HB3 LEU 26 far 15 100 15 - 5.6-9.0 H ASP 32 - HB3 LEU 26 far 0 60 0 - 8.8-11.1 H THR 99 - HB3 LEU 64 far 0 33 0 - 9.3-16.1 H GLN 25 - HB3 LEU 64 far 0 42 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 11710 from cnoeabs.peaks (8.65, 3.34, 49.96 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: H ILE 56 + HD3 PRO 57 OK 100 100 100 100 4.7-5.0 4.7=100 H ILE 56 + HD2 PRO 57 OK 99 99 100 100 4.7-4.9 4.7=100 H LEU 69 - HD2 PRO 57 far 0 80 0 - 9.0-10.5 H LEU 69 - HD3 PRO 57 far 0 81 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 11713 from cnoeabs.peaks (6.92, 4.55, 55.40 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.99: H LEU 29 + HA GLU 28 OK 99 99 100 100 2.8-2.9 3.6=100 HE21 GLN 25 - HA GLU 28 far 0 73 0 - 5.2-8.9 HD2 HIS 14 - HA MET 59 far 0 37 0 - 6.4-15.2 HE21 GLN 22 - HA GLU 28 far 0 89 0 - 8.3-13.7 QD PHE 23 - HA GLU 28 far 0 81 0 - 8.6-10.9 QD PHE 23 - HA MET 59 far 0 36 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 11715 from cnoeabs.peaks (0.33, 4.15, 54.47 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LYS 76 OK 100 100 100 100 4.7-5.8 8663/2296=87...(16) Violated in 9 structures by 0.08 A. Peak 11716 from cnoeabs.peaks (0.33, 1.86, 31.92 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 91 + HB3 LYS 76 OK 100 100 100 100 2.9-4.2 8979/3.0=95, 8661/3.0=80...(17) QD1 ILE 91 - HB3 LYS 85 far 0 69 0 - 6.0-8.4 QD1 ILE 91 - HB2 LYS 93 far 0 73 0 - 6.4-7.9 QD2 LEU 42 - HB2 LYS 36 far 0 54 0 - 8.9-10.1 QD2 LEU 42 - HB3 LYS 48 far 0 54 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 11717 from cnoeabs.peaks (0.41, 1.53, 24.82 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 82 + HG3 LYS 76 OK 99 99 100 100 2.3-4.5 11568=98, 11055/1.8=89...(26) QG2 VAL 82 - HG2 LYS 93 far 0 93 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 11718 from cnoeabs.peaks (0.41, 1.34, 27.80 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.89: QG2 VAL 82 + HD3 LYS 76 OK 89 99 90 100 4.1-5.2 11568/3.0=74...(15) Violated in 19 structures by 0.53 A. Peak 11719 from cnoeabs.peaks (0.73, 2.76, 41.80 ppm; 3.68 A): 5 out of 16 assignments used, quality = 1.00: QD2 LEU 87 + HE3 LYS 76 OK 80 81 100 99 1.8-4.2 8900=38, 2.1/8894=31...(31) QD1 LEU 87 + HE3 LYS 76 OK 78 79 100 99 1.9-4.4 2.1/8900=36, 8662/3.0=36...(33) QD1 LEU 87 + HE2 LYS 76 OK 76 81 95 99 3.0-4.6 8662/3.0=36, 8894=29...(32) QD2 LEU 87 + HE2 LYS 76 OK 61 83 75 99 2.0-5.2 2.1/8894=31, 8900/1.8=30...(30) QD1 LEU 72 + HE2 LYS 76 OK 29 63 75 63 1.9-4.9 8977/8983=13...(16) QD1 LEU 72 - HE3 LYS 76 poor 15 61 40 62 3.1-5.9 8977/11059=13...(15) QG2 VAL 73 - HE2 LYS 76 far 0 68 0 - 5.0-7.9 QG2 VAL 73 - HE3 LYS 76 far 0 66 0 - 5.5-7.6 QD1 ILE 136 - HE2 LYS 114 far 0 60 0 - 6.6-11.3 QD1 LEU 108 - HE2 LYS 76 far 0 89 0 - 7.1-9.2 QD1 LEU 108 - HE3 LYS 76 far 0 87 0 - 7.3-10.4 QD2 LEU 108 - HE2 LYS 76 far 0 100 0 - 7.6-10.2 QD2 LEU 108 - HE3 LYS 76 far 0 99 0 - 7.7-11.5 QD2 LEU 108 - HE2 LYS 114 far 0 97 0 - 7.9-12.4 QG2 VAL 73 - HE2 LYS 114 far 0 63 0 - 9.2-12.6 QD1 LEU 108 - HE2 LYS 114 far 0 83 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 11720 from cnoeabs.peaks (0.33, 2.76, 41.80 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 91 + HE2 LYS 76 OK 99 99 100 100 1.9-4.1 8666/3.0=61, 8663/3.0=58...(24) QD1 ILE 91 + HE3 LYS 76 OK 98 98 100 100 2.1-4.5 8666/3.0=61, 8663/3.0=58...(25) HG2 LYS 123 - HB2 ASP 41 far 0 74 0 - 5.9-9.7 QD2 LEU 42 - HB2 ASP 41 far 0 58 0 - 6.6-7.4 QD2 LEU 42 - HE2 LYS 114 far 0 75 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 11721 from cnoeabs.peaks (6.78, 2.76, 41.80 ppm; 5.59 A): 2 out of 6 assignments used, quality = 1.00: H LYS 76 + HE2 LYS 76 OK 97 97 100 100 4.0-6.0 6817/3.0=90, 2295/3.0=84...(35) H LYS 76 + HE3 LYS 76 OK 95 95 100 100 4.6-5.9 6817/3.0=90, 2295/3.0=84...(35) HE21 GLN 133 - HE2 LYS 114 far 0 57 0 - 7.5-15.0 QE TYR 112 - HE2 LYS 114 far 0 97 0 - 8.2-11.4 QE TYR 112 - HE2 LYS 76 far 0 100 0 - 8.6-11.6 QE TYR 112 - HE3 LYS 76 far 0 99 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 11723 from cnoeabs.peaks (3.97, 0.76, 22.25 ppm; 3.37 A): 2 out of 9 assignments used, quality = 0.96: HA3 GLY 94 + QD2 LEU 72 OK 94 96 100 98 2.0-3.1 9258/2.1=62, 9056=39...(18) HA LEU 69 + QD2 LEU 72 OK 43 60 90 80 3.6-5.6 6753/2148=16...(17) HA LEU 69 - QD2 LEU 95 poor 18 21 85 - 2.6-5.2 HA3 GLY 94 - QD2 LEU 95 poor 17 40 55 77 2.5-6.2 9087/7128=28...(13) HA LEU 29 - QD2 LEU 95 far 0 23 0 - 5.0-9.8 HA GLU 75 - QD2 LEU 72 far 0 98 0 - 6.2-7.1 HA LEU 29 - QD2 LEU 72 far 0 65 0 - 7.3-11.4 HA ALA 60 - QD2 LEU 95 far 0 40 0 - 9.0-11.8 HA GLU 75 - QD2 LEU 95 far 0 42 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 11724 from cnoeabs.peaks (0.88, 3.14, 57.29 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.94: HB3 LEU 42 + HA LEU 39 OK 90 90 100 100 2.1-2.9 3.8/6304=90, 1.8/825=85...(6) QG1 VAL 53 + HA LEU 39 OK 36 81 45 99 6.0-9.3 11063=99, 9861/822=13 QG2 ILE 56 - HA LEU 39 far 8 85 10 - 7.5-9.7 QD1 LEU 64 - HA LEU 39 far 0 71 0 - 8.4-9.5 QG1 VAL 63 - HA LEU 39 far 0 78 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 11725 from cnoeabs.peaks (0.67, -0.23, 40.39 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 66 + HB2 LEU 42 OK 100 100 100 100 5.2-7.7 8405/3.1=100, ~9893=87...(10) QD2 LEU 39 + HB2 LEU 42 OK 100 100 100 100 4.1-4.9 11439/3.2=100...(10) HB3 LEU 116 + HB2 LEU 42 OK 98 98 100 100 5.6-7.5 8156/3.1=96, ~9392=81...(20) Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (4.52, 6.90, 119.39 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HD2 HIS 14 OK 100 100 100 100 3.3-3.4 127=100, 130/133=86, 136/139=83 HA ASP 13 - HD2 HIS 14 far 0 70 0 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (2.90, 6.90, 119.39 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.78: * HB2 HIS 14 + HD2 HIS 14 OK 78 79 100 98 2.8-3.0 1.8/139=83, 133=72, 3.0/127=59 Violated in 0 structures by 0.00 A. Peak 4503 from cnoeabs.peaks (2.97, 6.90, 119.39 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.78: * HB3 HIS 14 + HD2 HIS 14 OK 78 79 100 98 3.9-4.0 1.8/133=83, 139=72, 3.0/127=55 HB2 TYR 115 - HD2 HIS 14 far 0 86 0 - 8.3-25.4 HB3 TYR 27 - HD2 HIS 14 far 0 100 0 - 9.4-25.2 Violated in 20 structures by 0.51 A. Peak 4504 from cnoeabs.peaks (6.90, 6.90, 119.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 14 + HD2 HIS 14 OK 100 100 - 100 Peak 4508 from cnoeabs.peaks (4.81, 7.06, 125.96 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.1-4.8 4.6=100 Violated in 1 structures by 0.00 A. Peak 4511 from cnoeabs.peaks (7.06, 7.06, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HD1 TRP 17 OK 100 100 - 100 Peak 4517 from cnoeabs.peaks (7.22, 7.22, 119.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HE3 TRP 17 OK 100 100 - 100 HE3 TRP 88 + HE3 TRP 88 OK 30 30 - 100 Peak 4518 from cnoeabs.peaks (6.77, 7.22, 119.63 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 17 + HE3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 QE TYR 112 - HE3 TRP 88 far 0 36 0 - 6.4-7.7 H LYS 76 - HE3 TRP 88 far 0 30 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (7.06, 6.77, 121.48 ppm; 5.04 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ3 TRP 17 far 0 100 0 - 6.7-6.7 Violated in 20 structures by 1.61 A. Peak 4522 from cnoeabs.peaks (7.22, 6.77, 121.48 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (6.77, 6.77, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ3 TRP 17 OK 100 100 - 100 Peak 4525 from cnoeabs.peaks (7.00, 6.77, 121.48 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 HD2 HIS 10 - HZ3 TRP 17 far 0 87 0 - 6.4-22.4 Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (7.06, 7.28, 114.28 ppm; 4.03 A): 0 out of 1 assignment used, quality = 0.00: ! HD1 TRP 17 - HZ2 TRP 17 far 0 100 0 - 5.0-5.0 Violated in 20 structures by 1.01 A. Peak 4528 from cnoeabs.peaks (6.77, 7.28, 114.28 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (7.28, 7.28, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 4530 from cnoeabs.peaks (7.00, 7.28, 114.28 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 HD2 HIS 10 - HZ2 TRP 17 far 0 87 0 - 5.0-24.2 Violated in 0 structures by 0.00 A. Peak 4533 from cnoeabs.peaks (6.77, 7.00, 124.28 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4534 from cnoeabs.peaks (7.28, 7.00, 124.28 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 4540 from cnoeabs.peaks (6.94, 6.94, 131.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QD PHE 23 OK 100 100 - 100 Peak 4541 from cnoeabs.peaks (6.61, 6.94, 131.64 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QD PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (6.88, 6.94, 131.64 ppm; 5.64 A): 1 out of 7 assignments used, quality = 1.00: * HZ PHE 23 + QD PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 HE21 GLN 25 - QD PHE 23 far 14 96 15 - 5.5-10.0 HD2 HIS 14 - QD PHE 23 far 5 91 5 - 3.9-18.9 HE21 GLN 22 - QD PHE 23 lone 0 86 40 1 2.6-9.2 H LEU 29 - QD PHE 23 far 0 62 0 - 7.5-10.2 HE22 GLN 47 - QD PHE 23 far 0 100 0 - 7.8-18.0 HE21 GLN 62 - QD PHE 23 far 0 70 0 - 8.7-16.0 Violated in 0 structures by 0.00 A. Peak 4543 from cnoeabs.peaks (6.94, 6.61, 130.73 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 23 + QE PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 H LEU 29 - QE PHE 23 far 0 61 0 - 7.7-12.3 QD PHE 38 - QE PHE 23 far 0 69 0 - 8.0-15.1 Violated in 0 structures by 0.00 A. Peak 4544 from cnoeabs.peaks (6.61, 6.61, 130.73 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + QE PHE 23 OK 99 99 - 100 Peak 4545 from cnoeabs.peaks (6.88, 6.61, 130.73 ppm; 5.52 A): 1 out of 8 assignments used, quality = 0.99: * HZ PHE 23 + QE PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 HE21 GLN 22 - QE PHE 23 far 13 85 15 - 2.6-10.6 HE22 GLN 47 - QE PHE 23 far 5 99 5 - 6.3-19.4 HD2 HIS 14 - QE PHE 23 far 4 90 5 - 5.3-19.8 HE21 GLN 25 - QE PHE 23 far 0 95 0 - 6.6-11.8 H LEU 29 - QE PHE 23 far 0 61 0 - 7.7-12.3 HE21 GLN 62 - QE PHE 23 far 0 69 0 - 8.1-17.4 HE21 GLN 111 - QE PHE 23 far 0 99 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 4546 from cnoeabs.peaks (6.94, 6.88, 129.56 ppm; 5.64 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 23 + HZ PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 QD PHE 38 - HZ PHE 23 far 0 70 0 - 7.9-17.9 H LEU 29 - HZ PHE 23 far 0 62 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (6.61, 6.88, 129.56 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + HZ PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (6.88, 6.88, 129.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 23 + HZ PHE 23 OK 100 100 - 100 Peak 4550 from cnoeabs.peaks (3.06, 7.20, 132.95 ppm; 6.52 A): 1 out of 6 assignments used, quality = 0.99: * HB2 TYR 27 + QD TYR 27 OK 99 99 100 100 2.3-2.8 2.6=100 HB2 PHE 67 - QD TYR 27 poor 8 85 25 36 6.7-8.6 8115/8127=17, 291/3.7=13...(5) HB3 ASP 30 - QD TYR 27 far 5 97 5 - 7.4-9.9 HE3 LYS 34 - QD TYR 27 far 0 99 0 - 8.7-14.4 HB3 ASP 65 - QD TYR 27 far 0 85 0 - 9.2-12.1 HE2 LYS 34 - QD TYR 27 far 0 99 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (2.97, 7.20, 132.95 ppm; 5.91 A): 1 out of 4 assignments used, quality = 0.99: * HB3 TYR 27 + QD TYR 27 OK 99 99 100 100 2.3-2.8 2.6=100 HB3 HIS 14 - QD TYR 27 far 4 79 5 - 5.8-22.0 HB3 PHE 67 - QD TYR 27 far 0 87 0 - 7.6-9.5 HB2 ASP 30 - QD TYR 27 far 0 97 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (7.20, 7.20, 132.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 27 + QD TYR 27 OK 99 99 - 100 Peak 4553 from cnoeabs.peaks (6.68, 7.20, 132.95 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.98: * QE TYR 27 + QD TYR 27 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 27 far 3 61 5 - 5.9-10.0 QE TYR 70 - QD TYR 27 far 0 83 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4554 from cnoeabs.peaks (7.20, 6.68, 118.75 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.98: * QD TYR 27 + QE TYR 27 OK 97 97 100 100 2.2-2.2 2.2=100 H LYS 36 + QE TYR 27 OK 49 92 55 98 3.3-5.9 2.8/4789=47...(17) H GLU 37 - QE TYR 27 far 0 85 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 4555 from cnoeabs.peaks (6.68, 6.68, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * QE TYR 27 + QE TYR 27 OK 95 95 - 100 Peak 4556 from cnoeabs.peaks (4.17, 6.96, 131.02 ppm; 6.43 A): 2 out of 7 assignments used, quality = 0.99: * HA PHE 38 + QD PHE 38 OK 98 98 100 100 2.2-3.3 3.1=100 HA PHE 67 + QD PHE 38 OK 67 67 100 100 2.3-4.2 2.8/9867=99...(12) HA GLU 120 - QD PHE 38 far 15 97 15 - 5.7-9.0 HG1 THR 74 - QD PHE 38 far 0 98 0 - 7.9-9.6 HA PHE 43 - QD PHE 38 far 0 56 0 - 8.1-9.0 HB2 SER 44 - QD PHE 38 far 0 95 0 - 8.6-9.8 HB3 SER 44 - QD PHE 38 far 0 95 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 4557 from cnoeabs.peaks (2.73, 6.96, 131.02 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + QD PHE 38 OK 98 98 100 100 2.3-2.7 2.6=100 HB3 TYR 70 + QD PHE 38 OK 97 98 100 100 4.3-6.1 8504/8525=95...(13) HB3 ASP 40 + QD PHE 38 OK 71 76 100 93 6.9-7.4 3.3/8136=71, ~6275=39...(9) HB3 GLU 120 - QD PHE 38 far 5 96 5 - 7.6-11.1 HB3 MET 46 - QD PHE 38 far 0 92 0 - 8.2-11.0 HB3 PHE 43 - QD PHE 38 far 0 91 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4558 from cnoeabs.peaks (3.32, 6.96, 131.02 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: * HB3 PHE 38 + QD PHE 38 OK 97 97 100 100 2.3-2.7 2.6=100 HD2 ARG 124 - QD PHE 38 far 8 84 10 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 4559 from cnoeabs.peaks (6.96, 6.96, 131.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QD PHE 38 + QD PHE 38 OK 97 97 - 100 Peak 4560 from cnoeabs.peaks (6.26, 6.96, 131.02 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.97: * QE PHE 38 + QD PHE 38 OK 96 96 100 100 2.2-2.2 2.2=100 QE TYR 119 + QD PHE 38 OK 29 81 100 36 2.0-4.5 4566/3.8=14, ~4676=12...(5) Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (6.22, 6.96, 131.02 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QD PHE 38 OK 98 98 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 37 74 100 50 2.0-4.5 5564/2.2=25, ~4676=15...(5) Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (6.96, 6.26, 131.02 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.92: * QD PHE 38 + QE PHE 38 OK 92 92 100 100 2.2-2.2 2.2=100 QD TYR 112 - QE PHE 38 far 0 51 0 - 6.5-7.6 QD PHE 23 - QE PHE 38 far 0 72 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 4563 from cnoeabs.peaks (6.26, 6.26, 131.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * QE PHE 38 + QE PHE 38 OK 90 90 - 100 Peak 4565 from cnoeabs.peaks (6.96, 6.22, 128.90 ppm; 5.88 A): 2 out of 2 assignments used, quality = 0.99: * QD PHE 38 + HZ PHE 38 OK 99 99 100 100 3.8-3.8 3.8=100 QD TYR 112 + HZ PHE 38 OK 22 59 40 94 6.4-7.8 9402/9400=81...(3) Violated in 0 structures by 0.00 A. Peak 4566 from cnoeabs.peaks (6.26, 6.22, 128.90 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * QE PHE 38 + HZ PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 119 + HZ PHE 38 OK 62 83 90 83 3.6-7.1 2.2/5676=26...(11) Violated in 0 structures by 0.00 A. Peak 4567 from cnoeabs.peaks (6.22, 6.22, 128.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 38 + HZ PHE 38 OK 99 99 - 100 Peak 4569 from cnoeabs.peaks (2.69, 7.35, 131.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.4 2.7=100 HB3 TYR 115 + QD PHE 43 OK 93 100 100 93 2.9-5.7 8241/10633=53...(7) HB3 ASP 13 - QD PHE 43 far 0 100 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (2.74, 7.35, 131.53 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PHE 43 + QD PHE 43 OK 100 100 100 100 2.6-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 98 99 100 99 4.9-5.6 ~875=68, ~875=55...(13) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 4.7-6.3 ~971=81, 11006/10633=47...(15) HB2 ASN 54 - QD PHE 43 poor 20 100 20 - 6.2-10.4 HB2 ASP 41 - QD PHE 43 poor 15 68 90 25 7.1-7.9 6347/5.0=19...(3) HE2 LYS 114 - QD PHE 43 far 0 94 0 - 8.1-11.5 HB2 PHE 38 - QD PHE 43 far 0 89 0 - 8.5-9.4 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (7.35, 7.35, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 4572 from cnoeabs.peaks (6.99, 7.35, 131.53 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QD PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 45 - QD PHE 43 far 0 92 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4574 from cnoeabs.peaks (7.35, 6.99, 129.99 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 H ASP 41 - QE PHE 43 far 0 64 0 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 4575 from cnoeabs.peaks (6.99, 6.99, 129.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 96 96 - 100 Peak 4576 from cnoeabs.peaks (6.71, 6.99, 129.99 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * HZ PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 27 - QE PHE 43 poor 15 77 20 - 4.0-10.0 QE TYR 70 - HZ PHE 67 far 9 92 10 - 3.7-10.8 QE TYR 70 - QE PHE 43 far 0 97 0 - 6.6-10.6 QE TYR 27 - HZ PHE 67 far 0 72 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4578 from cnoeabs.peaks (6.99, 6.71, 127.93 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 43 + HZ PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4579 from cnoeabs.peaks (6.71, 6.71, 127.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 4580 from cnoeabs.peaks (4.22, 7.21, 132.28 ppm; 5.16 A): 2 out of 2 assignments used, quality = 0.95: * HA PHE 45 + QD PHE 45 OK 89 89 100 100 2.2-3.3 3.1=100 HA PHE 43 + QD PHE 45 OK 57 70 85 96 4.8-6.6 4.9/10746=44...(10) Violated in 0 structures by 0.00 A. Peak 4581 from cnoeabs.peaks (3.53, 7.21, 132.28 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.82: * HB2 PHE 45 + QD PHE 45 OK 82 82 100 100 2.3-2.5 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 85 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 4582 from cnoeabs.peaks (3.48, 7.21, 132.28 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.87: * HB3 PHE 45 + QD PHE 45 OK 78 78 100 100 2.3-2.8 2.4=100 HA LEU 42 + QD PHE 45 OK 43 46 100 95 2.5-3.6 3.9/8161=61, 918/2.4=34...(10) HB2 TYR 117 - QD PHE 45 far 0 53 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (7.21, 7.21, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: * QD PHE 45 + QD PHE 45 OK 83 83 - 100 Peak 4584 from cnoeabs.peaks (7.12, 7.21, 132.28 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.88: * QE PHE 45 + QD PHE 45 OK 88 88 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 far 0 46 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (7.21, 7.12, 130.89 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.93: * QD PHE 45 + QE PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (7.12, 7.12, 130.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 45 + QE PHE 45 OK 97 97 - 100 Peak 4588 from cnoeabs.peaks (7.01, 7.12, 130.89 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.98: * HZ PHE 45 + QE PHE 45 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 93 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (7.21, 7.01, 129.36 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.96: * QD PHE 45 + HZ PHE 45 OK 96 96 100 100 3.8-3.8 3.8=100 H LYS 36 - HZ PHE 67 far 0 43 0 - 7.0-8.1 H GLU 37 - HZ PHE 67 far 0 62 0 - 7.6-8.6 QD TYR 27 - HZ PHE 67 far 0 60 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 4590 from cnoeabs.peaks (7.12, 7.01, 129.36 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 45 + HZ PHE 45 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 117 - HZ PHE 45 far 0 57 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (7.01, 7.01, 129.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 60 60 - 100 Peak 4592 from cnoeabs.peaks (4.19, 6.82, 131.00 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 67 + QD PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 HA PHE 38 + QD PHE 67 OK 71 71 100 100 5.0-6.8 2.9/8107=99, ~8109=75...(7) HG1 THR 74 - QD PHE 67 far 7 73 10 - 7.5-8.5 HA LEU 64 - QD PHE 67 far 0 76 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 4593 from cnoeabs.peaks (3.04, 6.82, 131.00 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: * HB2 PHE 67 + QD PHE 67 OK 100 100 100 100 2.3-2.5 2.6=100 HB3 ASP 65 + QD PHE 67 OK 98 100 100 98 4.6-6.4 8450/8414=73...(9) HD3 ARG 35 + QD PHE 67 OK 59 68 100 87 4.3-5.9 4.8/9803=67...(7) HB3 ASP 30 + QD PHE 67 OK 53 68 100 77 2.8-6.5 8450/8414=59...(3) HE3 LYS 34 + QD PHE 67 OK 39 89 45 97 6.1-9.0 ~10800=83, ~9800=83, 562/9803=2 HE2 LYS 34 + QD PHE 67 OK 32 94 35 97 5.7-9.5 ~10800=83, ~9800=83, 562/9803=1 HB2 TYR 27 - QD PHE 67 far 0 87 0 - 8.3-10.0 HE2 LYS 36 - QD PHE 67 far 0 68 0 - 8.7-10.7 HE3 LYS 36 - QD PHE 67 far 0 65 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (2.95, 6.82, 131.00 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PHE 67 + QD PHE 67 OK 100 100 100 100 2.3-2.6 2.6=100 HA VAL 71 + QD PHE 67 OK 83 83 100 100 5.3-6.3 3.2/8524=100, ~8527=59...(9) HB2 ASP 30 + QD PHE 67 OK 31 68 100 46 2.8-6.3 8447/8417=24...(3) HB3 TYR 27 - QD PHE 67 far 0 89 0 - 8.5-10.3 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (6.82, 6.82, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 4596 from cnoeabs.peaks (7.06, 6.82, 131.00 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + QD PHE 67 OK 94 94 100 100 2.5-3.4 6668=91, 6667/2.6=61...(15) QD TYR 70 - QD PHE 67 far 7 73 10 - 4.0-6.3 Violated in 0 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (7.00, 6.82, 131.00 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 - QD PHE 67 far 0 100 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 4598 from cnoeabs.peaks (6.82, 7.06, 131.03 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 4600 from cnoeabs.peaks (7.00, 7.06, 131.03 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 67 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (6.82, 7.00, 129.80 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 67 + HZ PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QD PHE 67 - QE PHE 43 far 0 98 0 - 7.1-8.0 HD22 ASN 54 - QE PHE 43 far 0 87 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (7.06, 7.00, 129.80 ppm; 5.64 A): 1 out of 7 assignments used, quality = 1.00: * QE PHE 67 + HZ PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 - HZ PHE 67 far 14 94 15 - 6.3-7.5 QD TYR 70 - HZ PHE 67 far 11 73 15 - 5.9-8.9 QD TYR 70 - QE PHE 43 far 7 70 10 - 6.1-9.3 QD TYR 70 - HZ PHE 45 far 0 41 0 - 8.0-12.1 H MET 68 - QE PHE 43 far 0 91 0 - 8.3-9.4 QE PHE 67 - QE PHE 43 far 0 98 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (7.00, 7.00, 129.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 QE PHE 43 + QE PHE 43 OK 98 98 - 100 HZ PHE 45 + HZ PHE 45 OK 61 61 - 100 Peak 4604 from cnoeabs.peaks (4.32, 7.08, 133.19 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 2.0-3.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (3.15, 7.08, 133.19 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.8 2.6=100 HA LEU 39 - QD TYR 70 far 0 99 0 - 5.1-7.9 HA LEU 79 - QD TYR 70 far 0 73 0 - 6.0-8.4 Violated in 0 structures by 0.00 A. Peak 4606 from cnoeabs.peaks (2.73, 7.08, 133.19 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.6 2.6=100 HB2 PHE 38 + QD TYR 70 OK 84 100 100 84 5.7-7.4 ~5557=33, 1.8/8109=31...(9) HB3 GLU 120 + QD TYR 70 OK 52 100 95 54 3.4-8.8 ~8486=23, ~4695=17...(10) HB3 MET 46 - QD TYR 70 far 5 99 5 - 7.7-12.2 HG3 MET 113 - QD TYR 70 far 4 83 5 - 7.4-13.0 HB3 CYS 121 - QD TYR 70 far 0 85 0 - 8.5-11.7 HE2 LYS 76 - QD TYR 70 far 0 60 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (7.08, 7.08, 133.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QD TYR 70 OK 100 100 - 100 Peak 4608 from cnoeabs.peaks (6.70, 7.08, 133.19 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + QD TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 70 far 0 97 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (7.08, 6.70, 117.94 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 67 - QE TYR 70 far 7 73 10 - 3.2-9.1 H MET 68 - QE TYR 70 far 0 96 0 - 5.0-9.3 Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (6.70, 6.70, 117.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 4611 from cnoeabs.peaks (4.17, 7.48, 128.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 4612 from cnoeabs.peaks (3.30, 7.48, 128.32 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.7 3.9=100 HD3 ARG 109 - HD1 TRP 88 far 10 99 10 - 4.7-8.3 Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (3.07, 7.48, 128.32 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HE2 LYS 86 - HD1 TRP 88 far 0 99 0 - 6.3-7.8 HE3 LYS 86 - HD1 TRP 88 far 0 98 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 4614 from cnoeabs.peaks (7.48, 7.48, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 4619 from cnoeabs.peaks (7.48, 7.20, 120.15 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 88 + HE3 TRP 88 OK 100 100 100 100 5.1-5.1 5.1=100 H TYR 70 - HE3 TRP 88 far 0 98 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 4620 from cnoeabs.peaks (7.20, 7.20, 120.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + HE3 TRP 88 OK 100 100 - 100 HE3 TRP 17 + HE3 TRP 17 OK 30 30 - 100 Peak 4621 from cnoeabs.peaks (6.53, 7.20, 120.15 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (6.53, 6.53, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ3 TRP 88 OK 100 100 - 100 Peak 4628 from cnoeabs.peaks (6.43, 6.53, 121.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ3 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (6.82, 6.82, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ2 TRP 88 + HZ2 TRP 88 OK 99 99 - 100 Peak 4633 from cnoeabs.peaks (6.43, 6.82, 113.40 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: * HH2 TRP 88 + HZ2 TRP 88 OK 99 99 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (6.53, 6.43, 122.14 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (6.82, 6.43, 122.14 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 H LYS 76 - HH2 TRP 88 far 0 60 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 4639 from cnoeabs.peaks (3.96, 7.13, 131.28 ppm; 4.70 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 95 95 100 100 2.7-3.3 3.7=100 HB3 SER 103 + QD PHE 106 OK 95 95 100 100 3.0-5.0 10145/2.5=81...(16) HA2 GLY 143 - QD PHE 106 far 0 58 0 - 5.8-12.1 HA3 GLY 143 - QD PHE 106 far 0 89 0 - 6.1-12.0 HA LYS 48 - QE PHE 45 far 0 74 0 - 6.9-8.7 HA LYS 86 - QD PHE 106 far 0 56 0 - 8.1-10.7 HA ALA 60 - QD PHE 106 far 0 95 0 - 9.4-14.4 HD3 PRO 129 - QE PHE 45 far 0 60 0 - 9.5-12.4 HB3 SER 127 - QE PHE 45 far 0 43 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (2.95, 7.13, 131.28 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.96: * HB2 PHE 106 + QD PHE 106 OK 96 96 100 100 2.3-2.5 2.5=100 HE3 LYS 48 - QE PHE 45 poor 15 75 20 - 3.0-9.3 HE2 LYS 48 - QE PHE 45 far 11 77 15 - 4.2-9.2 HB2 TYR 115 - QE PHE 45 far 0 77 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (3.12, 7.13, 131.28 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.96: * HB3 PHE 106 + QD PHE 106 OK 96 96 100 100 2.3-2.6 2.5=100 HD2 ARG 109 - QD PHE 106 poor 16 91 35 50 3.7-7.1 3.0/10732=28...(3) HD3 ARG 145 - QD PHE 106 far 5 94 5 - 5.0-19.4 HD2 ARG 145 - QD PHE 106 far 0 93 0 - 6.0-19.5 HA ALA 105 - QD PHE 106 far 0 86 0 - 6.4-6.7 HA LEU 39 - QE PHE 45 far 0 58 0 - 8.7-10.2 HB2 TYR 70 - QE PHE 45 far 0 47 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (7.13, 7.13, 131.28 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * QD PHE 106 + QD PHE 106 OK 93 93 - 100 QE PHE 45 + QE PHE 45 OK 73 73 - 100 Peak 4643 from cnoeabs.peaks (7.28, 7.13, 131.28 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.96: * QE PHE 106 + QD PHE 106 OK 96 96 100 100 2.2-2.2 2.2=100 QD TYR 115 - QE PHE 45 far 0 47 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 4645 from cnoeabs.peaks (7.13, 7.28, 131.44 ppm; 3.00 A): 1 out of 2 assignments used, quality = 0.98: * QD PHE 106 + QE PHE 106 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 115 - QE PHE 106 far 0 59 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 4646 from cnoeabs.peaks (7.28, 7.28, 131.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QE PHE 106 OK 100 100 - 100 Peak 4648 from cnoeabs.peaks (7.13, 7.25, 129.68 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.91: * QD PHE 106 + HZ PHE 106 OK 91 91 100 100 3.8-3.8 3.8=100 QE TYR 115 - HZ PHE 106 far 0 52 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (7.28, 7.25, 129.68 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.94: * QE PHE 106 + HZ PHE 106 OK 94 94 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (7.25, 7.25, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 106 + HZ PHE 106 OK 94 94 - 100 Peak 4651 from cnoeabs.peaks (3.91, 6.93, 133.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 2.4-3.2 3.7=100 HD2 PRO 129 - QD TYR 112 far 0 96 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (3.25, 6.93, 133.83 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 4653 from cnoeabs.peaks (3.41, 6.93, 133.83 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.6 2.7=100 HA THR 74 - QD TYR 112 far 0 98 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 4654 from cnoeabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 4655 from cnoeabs.peaks (6.80, 6.93, 133.83 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.98: * QE TYR 112 + QD TYR 112 OK 94 94 100 100 2.2-2.2 2.2=100 HZ2 TRP 88 + QD TYR 112 OK 62 63 100 99 4.1-5.6 8620/8719=62...(11) H LYS 76 - QD TYR 112 far 0 100 0 - 8.6-9.6 QD PHE 67 - QD TYR 112 far 0 71 0 - 8.6-9.4 HE21 GLN 133 - QD TYR 112 far 0 96 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (6.93, 6.80, 118.25 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.84: * QD TYR 112 + QE TYR 112 OK 84 84 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (6.80, 6.80, 118.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.75: * QE TYR 112 + QE TYR 112 OK 75 75 - 100 Peak 4658 from cnoeabs.peaks (4.50, 7.31, 132.50 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 2.2-3.3 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 9.2-10.4 HA HIS 14 - QD TYR 115 far 0 78 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (2.95, 7.31, 132.50 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 9.3-10.8 HB2 HIS 14 - QD TYR 115 far 0 73 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 MET 46 + QD TYR 115 OK 31 57 55 98 4.6-6.9 4.2/8170=77, 3.0/4725=53...(9) HB2 PHE 43 - QD TYR 115 far 0 100 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (7.16, 7.31, 132.50 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD TYR 115 far 0 97 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (7.31, 7.16, 118.50 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 67 - QE TYR 115 far 0 91 0 - 8.0-9.8 QE PHE 106 - QE TYR 115 far 0 73 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (7.16, 7.16, 118.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 4665 from cnoeabs.peaks (4.75, 7.15, 132.91 ppm; 6.16 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 117 + QD TYR 117 OK 99 99 100 100 2.0-2.7 3.7=100 HA LEU 116 + QD TYR 117 OK 79 80 100 99 5.8-6.2 3.6/7459=87...(10) HA SER 127 - QD TYR 117 far 3 57 5 - 5.8-11.0 HA THR 51 - QD TYR 117 far 0 65 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (3.45, 7.15, 132.91 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: * HB2 TYR 117 + QD TYR 117 OK 99 99 100 100 2.3-2.8 2.7=100 HA LEU 42 - QD TYR 117 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (3.22, 7.15, 132.91 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.98: * HB3 TYR 117 + QD TYR 117 OK 98 98 100 100 2.3-2.8 2.7=100 HG3 MET 46 - QD TYR 117 far 0 97 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (7.15, 7.15, 132.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD TYR 117 + QD TYR 117 OK 98 98 - 100 Peak 4669 from cnoeabs.peaks (6.56, 7.15, 132.91 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: * QE TYR 117 + QD TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (7.15, 6.56, 118.44 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.99: * QD TYR 117 + QE TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 far 0 62 0 - 6.8-9.7 QE TYR 115 - QE TYR 117 far 0 97 0 - 7.9-10.9 QD PHE 106 - QE TYR 117 far 0 95 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 4672 from cnoeabs.peaks (3.08, 6.32, 132.38 ppm; 6.37 A): 2 out of 5 assignments used, quality = 1.00: * HA TYR 119 + QD TYR 119 OK 100 100 100 100 1.9-3.2 3.7=100 HD3 ARG 49 + QD TYR 119 OK 53 100 90 59 5.5-7.9 10667/4753=59 HE3 LYS 34 - QD TYR 119 far 0 73 0 - 8.8-13.8 HE2 LYS 34 - QD TYR 119 far 0 62 0 - 9.3-14.2 HA2 GLY 78 - QD TYR 119 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 4673 from cnoeabs.peaks (2.88, 6.32, 132.38 ppm; 6.05 A): 1 out of 2 assignments used, quality = 0.94: * HB2 TYR 119 + QD TYR 119 OK 94 94 100 100 2.3-2.8 2.7=100 HB2 CYS 121 - QD TYR 119 far 0 91 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (2.78, 6.32, 132.38 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 119 + QD TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 HB2 ASP 41 - QD TYR 119 poor 19 97 20 - 5.2-7.8 HB3 ASP 41 - QD TYR 119 poor 17 88 55 36 5.0-6.8 10747/2.2=25, ~9431=11 HB3 ASP 40 - QD TYR 119 far 0 62 0 - 8.3-10.5 HE2 LYS 114 - QD TYR 119 far 0 75 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (6.32, 6.32, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 4676 from cnoeabs.peaks (6.24, 6.32, 132.38 ppm; 3.74 A): 3 out of 3 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 38 + QD TYR 119 OK 53 86 75 82 2.4-6.1 9400/11087=47...(11) QE PHE 38 + QD TYR 119 OK 44 62 100 71 2.0-4.2 8159/8160=15...(14) Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (6.32, 6.24, 117.38 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4678 from cnoeabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 4683 from cnoeabs.peaks (9.97, 7.06, 125.96 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 17 + HD1 TRP 17 OK 93 93 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4684 from cnoeabs.peaks (3.67, 6.77, 121.48 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 12 - HZ3 TRP 17 poor 13 65 20 - 4.7-20.3 Violated in 18 structures by 3.37 A. Peak 4685 from cnoeabs.peaks (5.00, 7.00, 124.28 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4686 from cnoeabs.peaks (2.17, 6.77, 121.48 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: HB2 GLN 25 - HZ3 TRP 17 far 0 100 0 - 9.2-21.3 Violated in 20 structures by 11.83 A. Peak 4687 from cnoeabs.peaks (9.97, 7.28, 114.28 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 17 + HZ2 TRP 17 OK 98 98 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (9.96, 7.00, 124.28 ppm; 5.85 A): 1 out of 1 assignment used, quality = 0.76: HE1 TRP 17 + HH2 TRP 17 OK 76 76 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (8.54, 7.21, 132.28 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.94: H MET 46 + QD PHE 45 OK 89 89 100 100 2.3-3.6 4.8=100 H LYS 48 + QD PHE 45 OK 41 50 100 81 4.3-5.7 6431/3.1=44...(7) H CYS 121 - QD PHE 45 far 0 87 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (8.78, 7.21, 132.28 ppm; 5.74 A): 2 out of 2 assignments used, quality = 0.92: H PHE 43 + QD PHE 45 OK 80 81 100 100 5.2-6.6 6329/8161=71...(10) H PHE 45 + QD PHE 45 OK 62 62 100 100 3.6-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 4691 from cnoeabs.peaks (3.29, 6.82, 131.00 ppm; 5.68 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 124 - QD PHE 67 far 0 96 0 - 9.1-13.3 Violated in 20 structures by 5.87 A. Peak 4692 from cnoeabs.peaks (1.73, 7.08, 133.19 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 66 - QD TYR 70 far 10 97 10 - 4.1-9.1 HG LEU 95 - QD TYR 70 far 0 73 0 - 7.6-11.5 HB2 GLU 81 - QD TYR 70 far 0 100 0 - 8.9-11.7 HB3 GLU 81 - QD TYR 70 far 0 99 0 - 9.3-12.1 Violated in 19 structures by 1.60 A. Peak 4693 from cnoeabs.peaks (0.60, 7.08, 133.19 ppm; 5.75 A): 2 out of 6 assignments used, quality = 0.89: QG1 VAL 71 + QD TYR 70 OK 81 81 100 100 4.7-6.5 ~8504=73, ~8504=72...(12) QD1 LEU 66 + QD TYR 70 OK 44 65 90 74 4.5-6.8 8482/4.4=49, 9898/2.2=35...(6) QD2 LEU 79 - QD TYR 70 lone 5 90 90 6 5.5-8.4 9898/2.2=4 QD2 LEU 64 - QD TYR 70 far 0 63 0 - 7.0-8.7 QD1 ILE 56 - QD TYR 70 far 0 99 0 - 8.3-11.5 QD1 LEU 132 - QD TYR 70 far 0 90 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (3.15, 6.70, 117.94 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.99: HB2 TYR 70 + QE TYR 70 OK 99 99 100 100 4.4-4.5 4.5=100 HA LEU 39 - QE TYR 70 poor 19 94 20 - 5.9-9.1 HA VAL 80 - QE TYR 70 far 0 83 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (4.15, 6.70, 117.94 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.68: HG1 THR 74 + QE TYR 70 OK 45 78 100 57 4.3-6.5 ~9933=36, 8509/4698=31 HA GLU 120 + QE TYR 70 OK 26 92 95 30 2.0-7.8 ~4606=13, ~5606=13, 4007/4.5=5 HA PHE 38 + QE TYR 70 OK 22 80 50 54 6.4-8.4 ~8109=25, ~4606=21, ~5606=21 HA LEU 126 - QE TYR 70 far 10 100 10 - 7.5-11.3 HA3 GLY 125 - QE TYR 70 far 5 99 5 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (4.26, 7.08, 133.19 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 78 - QD TYR 70 far 0 81 0 - 5.2-8.5 HA PRO 118 - QD TYR 70 far 0 78 0 - 7.8-10.9 HA LEU 95 - QD TYR 70 far 0 95 0 - 8.9-12.4 Violated in 20 structures by 2.27 A. Peak 4697 from cnoeabs.peaks (4.38, 7.08, 133.19 ppm; 4.78 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 65 - QD TYR 70 far 0 65 0 - 7.5-10.1 HA3 GLY 77 - QD TYR 70 far 0 65 0 - 9.3-10.9 Violated in 20 structures by 3.77 A. Peak 4698 from cnoeabs.peaks (0.58, 6.70, 117.94 ppm; 5.49 A): 2 out of 4 assignments used, quality = 0.55: QG1 VAL 71 + QE TYR 70 OK 33 100 40 83 4.2-8.3 9907/6.3=41...(5) QD1 LEU 66 + QE TYR 70 OK 33 99 60 55 5.2-8.6 8482/6.3=46, 4693/2.2=16 QD1 LEU 132 - QE TYR 70 far 0 100 0 - 7.2-12.7 QD1 ILE 56 - QE TYR 70 far 0 93 0 - 8.9-13.0 Violated in 16 structures by 0.25 A. Peak 4699 from cnoeabs.peaks (9.53, 7.48, 128.32 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 88 + HD1 TRP 88 OK 96 96 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4700 from cnoeabs.peaks (1.11, 7.48, 128.32 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 105 + HD1 TRP 88 OK 99 99 100 100 2.0-3.4 9210=88, 8922/2.6=67...(13) Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (0.67, 7.48, 128.32 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HD1 TRP 88 OK 100 100 100 100 5.3-6.0 10024/2.6=96, ~8921=82...(14) Violated in 2 structures by 0.01 A. Peak 4702 from cnoeabs.peaks (3.60, 6.82, 113.40 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.85: HA ARG 109 + HZ2 TRP 88 OK 85 85 100 100 1.9-2.4 9267=79, 9268/2.5=65...(23) Violated in 0 structures by 0.00 A. Peak 4703 from cnoeabs.peaks (3.60, 6.43, 122.14 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 109 + HH2 TRP 88 OK 96 96 100 100 2.4-3.6 9268=92, 9267/2.5=86...(17) Violated in 0 structures by 0.00 A. Peak 4704 from cnoeabs.peaks (9.53, 6.82, 113.40 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 88 + HZ2 TRP 88 OK 98 98 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4705 from cnoeabs.peaks (1.33, 6.82, 113.40 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.94: HG LEU 79 + HZ2 TRP 88 OK 77 81 95 100 3.8-6.2 2.1/8720=98, 2.1/8718=77...(19) HG12 ILE 83 + HZ2 TRP 88 OK 74 74 100 100 2.0-3.5 2.1/10039=95...(21) HG2 LYS 85 - HZ2 TRP 88 far 0 98 0 - 8.4-10.6 HG LEU 87 - HZ2 TRP 88 far 0 64 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (0.77, 6.82, 113.40 ppm; 4.08 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HZ2 TRP 88 OK 97 97 100 100 1.8-4.0 8720=95, 8721/2.5=78...(25) QG2 VAL 73 + HZ2 TRP 88 OK 86 87 100 99 3.7-4.9 8554=82, 8556/2.5=58...(15) QD1 ILE 136 - HZ2 TRP 88 far 13 89 15 - 4.8-7.1 QD1 LEU 108 - HZ2 TRP 88 far 0 66 0 - 5.0-6.7 QG1 VAL 80 - HZ2 TRP 88 far 0 71 0 - 6.9-7.8 QG2 THR 74 - HZ2 TRP 88 far 0 95 0 - 8.2-8.9 QD2 LEU 126 - HZ2 TRP 88 far 0 85 0 - 8.2-12.3 QD2 LEU 95 - HZ2 TRP 88 far 0 99 0 - 9.0-11.6 QD1 LEU 72 - HZ2 TRP 88 far 0 90 0 - 9.8-11.4 QD2 LEU 72 - HZ2 TRP 88 far 0 95 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (0.76, 6.43, 122.14 ppm; 4.21 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HH2 TRP 88 OK 99 99 100 100 2.2-3.5 8556=99, 8555/2.4=77...(14) QD1 LEU 79 + HH2 TRP 88 OK 83 83 100 100 1.9-4.8 8721=73, 8720/2.5=66...(22) QD1 LEU 108 - HH2 TRP 88 poor 18 92 20 - 4.9-5.6 QD1 ILE 136 - HH2 TRP 88 far 0 100 0 - 6.4-8.6 QG2 THR 74 - HH2 TRP 88 far 0 78 0 - 6.9-7.5 QD2 LEU 95 - HH2 TRP 88 far 0 90 0 - 7.2-9.9 QD2 LEU 126 - HH2 TRP 88 far 0 60 0 - 7.5-11.7 QD1 LEU 72 - HH2 TRP 88 far 0 100 0 - 8.3-10.3 QD2 LEU 72 - HH2 TRP 88 far 0 100 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 4708 from cnoeabs.peaks (1.13, 6.53, 121.14 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 105 + HZ3 TRP 88 OK 96 96 100 100 6.1-7.1 10208/2.5=92...(9) QG2 THR 92 + HZ3 TRP 88 OK 71 73 100 96 4.9-5.6 10086/2.5=58...(8) HG LEU 64 - HZ3 TRP 88 far 0 99 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 4709 from cnoeabs.peaks (1.84, 6.93, 133.83 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.90: HG LEU 69 + QD TYR 112 OK 90 90 100 100 1.8-2.5 2.1/8457=97, 2.1/8459=94...(20) HB3 MET 68 - QD TYR 112 far 0 83 0 - 7.4-8.6 HB VAL 80 - QD TYR 112 far 0 68 0 - 8.2-9.4 HB3 LYS 76 - QD TYR 112 far 0 93 0 - 8.6-9.7 HB3 LEU 126 - QD TYR 112 far 0 100 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 4710 from cnoeabs.peaks (1.14, 6.93, 133.83 ppm; 4.94 A): 1 out of 6 assignments used, quality = 0.60: QD1 LEU 69 + QD TYR 112 OK 60 60 100 100 3.5-4.0 2.1/8459=96, 2.1/4709=78...(19) HG LEU 64 - QD TYR 112 far 0 100 0 - 6.0-7.3 QG2 THR 92 - QD TYR 112 far 0 89 0 - 6.8-8.1 HB2 LEU 72 - QD TYR 112 far 0 60 0 - 6.9-8.4 QB ALA 105 - QD TYR 112 far 0 85 0 - 8.1-9.0 HG2 LYS 76 - QD TYR 112 far 0 65 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (0.98, 6.93, 133.83 ppm; 4.06 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + QD TYR 112 OK 99 99 100 100 2.0-2.8 9398=91, 9397/2.2=69...(22) QD2 LEU 69 + QD TYR 112 OK 68 68 100 100 1.9-2.7 2.1/8457=84, 8459=55...(14) QD2 LEU 116 + QD TYR 112 OK 63 71 90 100 4.4-5.0 2.1/9398=73, ~9397=44...(19) HG12 ILE 136 - QD TYR 112 far 0 99 0 - 7.4-8.7 QD1 LEU 29 - QD TYR 112 far 0 78 0 - 7.5-9.5 QG2 THR 51 - QD TYR 112 far 0 73 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (0.77, 6.93, 133.83 ppm; 4.33 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD TYR 112 OK 96 96 100 100 2.1-3.2 8553=81, 2.1/8551=78...(20) QD1 LEU 79 + QD TYR 112 OK 92 92 100 100 2.1-3.7 2.1/8717=86, 9978=85...(22) QG2 THR 74 - QD TYR 112 far 0 89 0 - 5.3-6.0 QD2 LEU 95 - QD TYR 112 far 0 96 0 - 5.5-7.5 QD1 LEU 108 - QD TYR 112 far 0 83 0 - 5.8-6.6 QD1 ILE 136 - QD TYR 112 far 0 97 0 - 5.9-7.0 QD2 LEU 126 - QD TYR 112 far 0 73 0 - 5.9-10.1 QD2 LEU 72 - QD TYR 112 far 0 100 0 - 6.9-8.3 QD1 LEU 72 - QD TYR 112 far 0 98 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (0.62, 6.93, 133.83 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + QD TYR 112 OK 100 100 100 100 1.8-2.2 8717=95, 2.1/9978=78...(20) QD2 LEU 64 + QD TYR 112 OK 82 94 90 96 4.3-5.3 8478/8459=69...(7) QD1 LEU 126 - QD TYR 112 far 0 85 0 - 6.7-8.5 QD1 ILE 56 - QD TYR 112 far 0 80 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (8.13, 7.31, 132.50 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + QD TYR 115 OK 100 100 100 100 1.4-2.9 4.5=100 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (4.63, 7.16, 118.50 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 111 + QE TYR 115 OK 96 96 100 100 2.5-5.6 10179=94, 10178/2.2=88...(15) HG1 THR 110 - QE TYR 115 far 0 96 0 - 7.7-10.2 HA ASP 16 - QE TYR 115 far 0 99 0 - 9.4-17.6 Violated in 1 structures by 0.01 A. Peak 4716 from cnoeabs.peaks (3.32, 7.16, 118.50 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.96: HD3 PRO 57 + QE TYR 115 OK 82 82 100 100 1.9-4.2 2.3/10590=99...(16) HD2 PRO 57 + QE TYR 115 OK 75 75 100 100 2.0-4.0 2.3/10590=99...(17) HD3 ARG 109 - QE TYR 115 far 0 91 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (2.76, 7.16, 118.50 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.1-5.7 3.0/9341=100...(21) HG3 GLN 111 + QE TYR 115 OK 85 90 95 99 3.8-7.9 3.9/10179=91...(6) HB3 PHE 43 + QE TYR 115 OK 32 86 55 68 6.5-8.5 10932/9356=46, ~5660=17...(4) HB2 ASN 54 + QE TYR 115 OK 30 93 60 53 5.9-8.6 10932/9356=46, 8243/9832=12 HG3 MET 113 - QE TYR 115 far 14 91 15 - 6.9-10.3 HB3 TYR 119 - QE TYR 115 far 0 86 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (1.75, 7.16, 118.50 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.60: HG2 PRO 57 + QE TYR 115 OK 60 60 100 100 2.0-4.8 2.3/10589=79...(12) HB3 ARG 55 - QE TYR 115 poor 9 82 25 44 4.3-8.0 8249/8237=26...(5) HB3 MET 59 - QE TYR 115 far 0 75 0 - 7.5-10.9 HG LEU 39 - QE TYR 115 far 0 86 0 - 9.5-10.9 HB2 ARG 49 - QE TYR 115 far 0 93 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 5.14 A): 3 out of 4 assignments used, quality = 1.00: HB2 PRO 57 + QE TYR 115 OK 95 95 100 100 3.7-5.6 10421=93, 1.8/10589=86...(10) HB2 LYS 114 + QE TYR 115 OK 94 94 100 100 2.1-4.4 1.8/10261=89...(30) HB3 LEU 64 + QE TYR 115 OK 31 80 40 98 5.1-7.8 3.1/9884=71, ~9848=49...(12) HB3 LEU 26 - QE TYR 115 far 0 100 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (1.41, 7.16, 118.50 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.8-4.4 9342=90, 1.8/9341=76...(24) HB3 LYS 114 + QE TYR 115 OK 70 70 100 100 2.0-4.0 3.6/9341=53, 3.6/9342=52...(27) HG LEU 116 - QE TYR 115 far 5 95 5 - 5.0-6.3 HG2 ARG 49 - QE TYR 115 far 0 62 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.99: HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 2.1-4.9 2.9/9341=66, 2.9/9342=65...(26) QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 2.1-3.4 2.1/8237=93, 9808=87...(17) QG2 THR 110 - QE TYR 115 far 10 98 10 - 4.6-6.5 HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (0.88, 7.16, 118.50 ppm; 3.78 A): 2 out of 7 assignments used, quality = 0.93: QG1 VAL 53 + QE TYR 115 OK 80 80 100 100 1.8-3.3 9835=72, 2.1/9808=71...(19) QG2 ILE 56 + QE TYR 115 OK 63 84 80 94 2.2-5.1 10621/9352=31, 10431=29...(15) QD1 LEU 64 - QE TYR 115 far 0 70 0 - 5.4-7.4 QD1 LEU 97 - QE TYR 115 far 0 100 0 - 7.1-12.2 QG1 VAL 63 - QE TYR 115 far 0 78 0 - 7.2-8.7 HB3 LEU 42 - QE TYR 115 far 0 90 0 - 7.9-9.8 QD1 ILE 101 - QE TYR 115 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (0.58, 7.16, 118.50 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 66 + QE TYR 115 OK 100 100 100 100 2.0-4.3 9903=100, 2.1/11522=74...(24) QD1 ILE 56 + QE TYR 115 OK 85 88 100 96 3.0-5.7 3.1/10431=62...(12) QD1 ILE 58 - QE TYR 115 far 4 78 5 - 5.9-8.2 QG2 ILE 58 - QE TYR 115 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (0.46, 7.16, 118.50 ppm; 6.39 A): 1 out of 1 assignment used, quality = 0.86: HG2 LYS 114 + QE TYR 115 OK 86 86 100 100 1.9-4.9 2.9/9341=99...(28) Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (2.38, 7.31, 132.50 ppm; 6.03 A): 1 out of 4 assignments used, quality = 0.95: HG2 MET 46 + QD TYR 115 OK 95 100 95 100 4.4-7.7 3.3/8170=98...(16) HB2 GLN 47 - QD TYR 115 far 0 63 0 - 7.8-9.5 HG2 MET 59 - QD TYR 115 far 0 100 0 - 9.4-13.2 HG3 GLN 25 - QD TYR 115 far 0 92 0 - 9.6-12.5 Violated in 7 structures by 0.13 A. Peak 4726 from cnoeabs.peaks (1.44, 7.31, 132.50 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 114 + QD TYR 115 OK 100 100 100 100 1.8-3.7 10260=100, 1.8/10258=88...(31) HB3 LEU 66 + QD TYR 115 OK 93 98 95 100 3.9-5.7 ~9903=44, ~9898=43...(28) Violated in 0 structures by 0.00 A. Peak 4727 from cnoeabs.peaks (1.04, 7.31, 132.50 ppm; 4.57 A): 4 out of 6 assignments used, quality = 1.00: HG3 LYS 114 + QD TYR 115 OK 89 89 100 100 3.4-5.1 10203=82, 2.9/10260=71...(36) QG2 VAL 53 + QD TYR 115 OK 87 87 100 100 1.9-2.6 2.1/9834=83, 8236=80...(25) QD2 LEU 116 + QD TYR 115 OK 60 60 100 100 2.5-5.0 ~10684=44, ~10224=44...(27) QD2 LEU 69 + QD TYR 115 OK 21 63 60 55 4.7-6.1 8478/9848=28...(8) QG2 THR 110 - QD TYR 115 far 5 100 5 - 5.4-7.1 HB2 LEU 116 - QD TYR 115 far 0 100 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (0.89, 7.31, 132.50 ppm; 4.51 A): 2 out of 7 assignments used, quality = 0.95: QG1 VAL 53 + QD TYR 115 OK 90 90 100 100 1.9-3.9 2.1/8236=91, 9834=85...(25) QG2 ILE 56 + QD TYR 115 OK 45 73 70 87 3.4-6.4 4722/2.2=38, ~9351=26...(12) HB3 LEU 42 - QD TYR 115 far 0 81 0 - 6.0-7.7 HB2 LEU 64 - QD TYR 115 far 0 60 0 - 7.6-9.3 QG1 VAL 63 - QD TYR 115 far 0 89 0 - 8.0-9.8 QD2 LEU 29 - QD TYR 115 far 0 71 0 - 8.2-9.7 QD1 LEU 97 - QD TYR 115 far 0 98 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (0.59, 7.31, 132.50 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.96: QD1 LEU 66 + QD TYR 115 OK 89 89 100 100 1.8-3.4 9368/7431=69...(25) QD1 ILE 56 + QD TYR 115 OK 64 100 70 92 3.9-6.2 ~10431=37, 9357/2.2=35...(13) QD2 LEU 79 - QD TYR 115 far 0 68 0 - 7.0-8.5 QD1 LEU 132 - QD TYR 115 far 0 99 0 - 9.0-10.2 QG2 ILE 58 - QD TYR 115 far 0 92 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 4730 from cnoeabs.peaks (4.62, 6.56, 118.44 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.89: HA PRO 129 + QE TYR 117 OK 89 89 100 100 1.9-4.1 2.3/9530=83...(11) HG1 THR 110 - QE TYR 117 far 0 86 0 - 6.8-12.9 HA GLN 111 - QE TYR 117 far 0 86 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 4731 from cnoeabs.peaks (0.61, 7.15, 132.91 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 79 + QD TYR 117 OK 93 93 100 100 2.2-4.8 8716=93, 9981/2.2=78...(13) QD1 LEU 132 + QD TYR 117 OK 80 80 100 100 4.0-5.6 2.1/9570=82, ~9571=64...(14) QD2 LEU 64 - QD TYR 117 far 0 70 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (0.37, 7.15, 132.91 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.60: QD2 LEU 132 + QD TYR 117 OK 60 60 100 100 2.0-3.4 4734/2.2=81...(15) HG3 LYS 123 - QD TYR 117 far 0 75 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (0.58, 6.56, 118.44 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 132 + QE TYR 117 OK 97 97 100 100 3.8-4.8 2.1/9571=95...(9) QD1 LEU 66 - QE TYR 117 far 0 100 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 4734 from cnoeabs.peaks (0.37, 6.56, 118.44 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.75: QD2 LEU 132 + QE TYR 117 OK 75 75 100 100 1.8-2.8 2.1/4733=75...(11) Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (3.44, 6.32, 132.38 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 42 + QD TYR 119 OK 98 98 100 100 2.5-4.6 8165=94, 947/8160=72...(12) HB3 PHE 45 + QD TYR 119 OK 61 75 85 96 3.7-6.4 2.4/4753=50, ~9818=40...(8) HB2 TYR 117 - QD TYR 119 far 5 96 5 - 4.6-8.8 HB3 TYR 112 - QD TYR 119 far 0 62 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 4736 from cnoeabs.peaks (3.46, 6.24, 117.38 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 45 + QE TYR 119 OK 98 100 100 98 2.7-4.6 11227/2.2=63, 11502=57...(7) HA LEU 42 + QE TYR 119 OK 93 94 100 99 2.0-4.4 8165/2.2=79, 8164=63...(8) HB2 TYR 117 - QE TYR 119 far 5 97 5 - 5.0-10.9 Violated in 0 structures by 0.00 A. Peak 4737 from cnoeabs.peaks (0.50, 6.32, 132.38 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 42 + QD TYR 119 OK 80 80 100 100 1.9-3.5 9391/11087=77...(20) Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (2.67, 6.24, 117.38 ppm; 5.88 A): 1 out of 3 assignments used, quality = 0.68: HE3 LYS 123 + QE TYR 119 OK 68 68 100 99 2.4-5.3 3.8/9464=74, 3.8/9434=73...(5) HB3 TYR 115 - QE TYR 119 far 4 83 5 - 5.2-9.6 HB2 PHE 43 - QE TYR 119 far 0 90 0 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 4739 from cnoeabs.peaks (0.65, 6.96, 131.02 ppm; 5.50 A): 2 out of 5 assignments used, quality = 0.88: QD2 LEU 39 + QD PHE 38 OK 76 76 100 100 2.1-3.8 2.1/8126=93...(22) QD2 LEU 66 + QD PHE 38 OK 51 74 75 92 5.5-7.3 ~11157=45, 10791/2.2=35...(15) QD1 LEU 126 - QD PHE 38 far 0 95 0 - 7.8-9.6 QD2 LEU 64 - QD PHE 38 far 0 88 0 - 9.1-9.8 QD2 LEU 79 - QD PHE 38 far 0 62 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (0.97, 6.22, 128.90 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.86: QD1 LEU 116 + HZ PHE 38 OK 86 87 100 99 2.9-5.1 2.1/9400=91, 9396=54...(13) QD1 LEU 29 - HZ PHE 38 far 5 95 5 - 5.0-9.9 HG3 ARG 35 - HZ PHE 38 far 0 94 0 - 5.5-11.3 HB2 LEU 39 - HZ PHE 38 far 0 98 0 - 5.8-8.6 QG2 THR 51 - HZ PHE 38 far 0 93 0 - 9.5-11.2 Violated in 4 structures by 0.09 A. Peak 4741 from cnoeabs.peaks (0.30, 6.22, 128.90 ppm; 6.29 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 42 + HZ PHE 38 OK 93 93 100 100 2.5-4.1 10230/9400=92...(13) QD1 ILE 91 - HZ PHE 38 far 0 61 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (2.08, 6.99, 129.99 ppm; 6.40 A): 3 out of 12 assignments used, quality = 1.00: HB2 LEU 26 + QE PHE 43 OK 100 100 100 100 3.5-5.8 3.1/10881=96, ~10883=83...(11) HA ARG 35 + HZ PHE 67 OK 78 81 100 96 4.3-5.1 9776/2.2=80, 9778/3.8=64...(4) HB VAL 53 + QE PHE 43 OK 77 77 100 100 2.5-5.5 2.1/10632=99...(13) HB3 LYS 36 - QE PHE 43 poor 7 91 35 22 7.0-8.4 8114/4755=21 HG2 PRO 33 - HZ PHE 67 far 7 67 10 - 7.1-9.0 HA ARG 35 - QE PHE 43 far 0 86 0 - 7.4-8.3 HG3 PRO 33 - HZ PHE 67 far 0 89 0 - 8.5-10.5 HG2 PRO 118 - QE PHE 43 far 0 96 0 - 8.6-10.6 HB2 PRO 52 - QE PHE 43 far 0 79 0 - 8.6-10.3 HB3 GLN 25 - QE PHE 43 far 0 82 0 - 9.1-10.4 HB3 LYS 36 - HZ PHE 67 far 0 86 0 - 9.5-10.6 HD2 ARG 49 - QE PHE 43 far 0 99 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.03, 6.99, 129.99 ppm; 4.20 A): 2 out of 7 assignments used, quality = 0.87: QG2 VAL 53 + QE PHE 43 OK 69 72 95 100 2.3-5.1 2.1/10632=85, 9809=62...(14) QD2 LEU 116 + QE PHE 43 OK 59 75 100 79 3.3-4.8 9392/8163=32...(9) QD2 LEU 69 - QE PHE 43 far 0 77 0 - 6.7-7.9 HB2 LEU 116 - QE PHE 43 far 0 99 0 - 7.3-8.7 HG3 LYS 114 - QE PHE 43 far 0 75 0 - 7.4-11.2 QD2 LEU 116 - HZ PHE 67 far 0 70 0 - 8.2-9.7 QG2 THR 110 - QE PHE 43 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (0.89, 6.99, 129.99 ppm; 4.24 A): 3 out of 9 assignments used, quality = 0.95: QG1 VAL 53 + QE PHE 43 OK 82 82 100 100 2.1-4.2 2.1/9809=81, 10632=74...(17) HB3 LEU 42 + QE PHE 43 OK 62 88 95 74 4.1-5.3 3.1/8163=50...(4) QG2 ILE 56 + QE PHE 43 OK 24 82 35 83 3.7-6.4 ~8260=39, 9901/8394=36...(8) QD2 LEU 29 - QE PHE 43 far 0 59 0 - 5.9-8.1 QD2 LEU 29 - HZ PHE 67 far 0 55 0 - 6.2-10.8 QD1 LEU 64 - QE PHE 43 far 0 67 0 - 6.8-7.9 QG1 VAL 63 - QE PHE 43 far 0 79 0 - 6.9-9.2 QD1 LEU 97 - QE PHE 43 far 0 99 0 - 9.4-13.9 HB3 LEU 42 - HZ PHE 67 far 0 83 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (0.64, 6.99, 129.99 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.55: QD2 LEU 39 + QE PHE 43 OK 55 59 100 93 2.8-3.8 2.1/4755=40, 8130/2.2=33...(14) QD2 LEU 64 - QE PHE 43 far 0 98 0 - 6.0-7.1 QD2 LEU 39 - HZ PHE 67 far 0 55 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (0.28, 6.99, 129.99 ppm; 5.61 A): 1 out of 2 assignments used, quality = 0.67: QD2 LEU 42 + QE PHE 43 OK 67 67 100 99 2.3-4.6 8163=55, 2.1/10737=50...(14) QD2 LEU 42 - HZ PHE 67 far 0 63 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 4747 from cnoeabs.peaks (3.94, 7.48, 128.32 ppm; 6.54 A): 2 out of 3 assignments used, quality = 0.99: HA LYS 86 + HD1 TRP 88 OK 94 98 100 96 2.5-3.5 10011/11147=60...(9) HA PHE 106 + HD1 TRP 88 OK 85 88 100 96 4.3-6.0 9232/8926=71...(6) HB3 SER 103 - HD1 TRP 88 far 0 80 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (1.51, 7.16, 118.50 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 57 + QE TYR 115 OK 99 100 100 99 2.0-5.1 1.8/9352=71...(10) HD3 LYS 114 + QE TYR 115 OK 75 75 100 100 4.4-5.1 1.8/9342=83, 3.0/8140=74...(25) HG2 ARG 55 - QE TYR 115 lone 2 60 40 9 4.3-8.7 3.0/4718=7 Violated in 0 structures by 0.00 A. Peak 4749 from cnoeabs.peaks (0.65, 7.16, 118.50 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 64 + QE TYR 115 OK 86 86 100 100 3.2-5.6 9884=77, 9848/2.2=69...(16) QD2 LEU 66 + QE TYR 115 OK 84 84 100 100 2.5-4.4 2.1/9903=91, 9907=71...(22) QD2 LEU 39 - QE TYR 115 far 9 86 10 - 6.0-7.3 HB3 LEU 116 - QE TYR 115 far 0 60 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 4750 from cnoeabs.peaks (0.66, 7.31, 132.50 ppm; 4.86 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 66 + QD TYR 115 OK 98 98 100 100 1.8-3.5 11522/2.2=72...(35) QD2 LEU 39 + QD TYR 115 OK 61 99 80 78 4.7-6.1 8132=35, 11497/4726=24...(9) QD2 LEU 64 + QD TYR 115 OK 52 63 100 83 4.2-5.6 9883=49, 9884/2.2=39...(9) HB3 LEU 116 - QD TYR 115 far 4 85 5 - 5.4-6.7 QD1 ILE 83 - QD TYR 115 far 0 92 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (2.09, 7.15, 132.91 ppm; 6.39 A): 3 out of 7 assignments used, quality = 0.99: HG2 PRO 118 + QD TYR 117 OK 92 98 100 94 3.7-6.2 ~11703=79, 3.8/9425=35...(7) HB2 PRO 129 + QD TYR 117 OK 87 87 100 100 4.2-7.1 10613/2.2=99, ~10276=91...(13) HD2 ARG 49 + QD TYR 117 OK 31 75 65 63 4.3-9.6 3935/4.6=27, 3927/4.6=22...(8) HG2 GLU 122 - QD TYR 117 far 0 89 0 - 7.9-10.7 HB2 GLU 131 - QD TYR 117 far 0 98 0 - 8.4-11.4 HB VAL 73 - QD TYR 117 far 0 65 0 - 8.4-11.3 HB VAL 53 - QD TYR 117 far 0 98 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (6.73, 6.32, 132.38 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 70 - QD TYR 119 lone 6 78 100 7 2.4-6.2 ~1948=5 HZ PHE 43 - QD TYR 119 far 0 94 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 4753 from cnoeabs.peaks (7.20, 6.32, 132.38 ppm; 5.79 A): 1 out of 2 assignments used, quality = 0.82: QD PHE 45 + QD TYR 119 OK 82 82 100 100 2.3-4.1 8161/8160=77...(14) H GLU 37 - QD TYR 119 far 0 93 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (0.01, 6.99, 129.99 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 39 + QE PHE 43 OK 95 95 100 100 3.2-4.0 2.1/4745=99...(21) QD1 LEU 39 - HZ PHE 67 far 9 90 10 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (1.05, 6.71, 127.93 ppm; 4.77 A): 2 out of 5 assignments used, quality = 0.77: QD2 LEU 26 + HZ PHE 43 OK 61 62 100 98 2.2-5.0 8121/8130=57...(11) QG2 VAL 53 + HZ PHE 43 OK 40 99 40 100 4.4-7.0 9809/2.2=90...(13) HG2 ARG 35 - HZ PHE 43 far 0 75 0 - 7.2-11.9 HB2 LEU 116 - HZ PHE 43 far 0 96 0 - 8.1-10.1 HG3 LYS 114 - HZ PHE 43 far 0 99 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 4757 from cnoeabs.peaks (0.65, 6.71, 127.93 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 39 + HZ PHE 43 OK 90 90 100 100 2.1-4.0 4745/2.2=82, 8130=76...(14) QD2 LEU 66 + HZ PHE 43 OK 88 88 100 100 1.8-3.8 8394/2.2=77, 8395=69...(19) QD2 LEU 64 - HZ PHE 43 far 0 82 0 - 6.6-8.0 HB3 LEU 116 - HZ PHE 43 far 0 65 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 4758 from cnoeabs.peaks (2.37, 7.21, 132.28 ppm; 5.84 A): 2 out of 3 assignments used, quality = 0.91: HG2 MET 46 + QD PHE 45 OK 76 76 100 100 2.3-6.1 1.8/8172=97...(14) HE2 LYS 123 + QD PHE 45 OK 62 68 95 96 4.4-8.4 1.8/10330=82, 10331=75 HB2 GLN 47 - QD PHE 45 far 0 79 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 4759 from cnoeabs.peaks (0.53, 7.21, 132.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: QD1 LEU 42 + QD PHE 45 OK 78 78 100 100 2.0-4.1 10738/2.2=87, 8161=87...(16) Violated in 0 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (4.75, 7.12, 130.89 ppm; 6.16 A): 1 out of 3 assignments used, quality = 0.65: HA LEU 116 + QE PHE 45 OK 65 84 100 77 4.8-6.7 11085/9427=46...(6) HA TYR 117 - QE PHE 45 poor 19 98 25 80 6.7-7.9 8158/10738=60...(7) HA THR 51 - QE PHE 45 far 0 72 0 - 9.0-10.5 Violated in 6 structures by 0.06 A. Peak 4764 from cnoeabs.peaks (6.22, 6.26, 131.02 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.97: * HZ PHE 38 + QE PHE 38 OK 92 92 100 100 2.2-2.2 2.2=100 QE TYR 119 + QE PHE 38 OK 59 67 100 87 2.4-5.0 5561/2.2=27...(12) Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (4.16, 6.26, 131.02 ppm; 5.68 A): 1 out of 5 assignments used, quality = 0.91: HA PHE 38 + QE PHE 38 OK 91 91 100 100 4.5-5.3 4.7=100 HA GLU 120 - QE PHE 38 poor 11 93 60 20 4.0-7.5 4.9/3985=10, 9809=8...(4) HG1 THR 74 - QE PHE 38 far 5 90 5 - 6.5-8.3 HA CYS 121 - QE PHE 38 far 0 65 0 - 8.6-11.6 HB2 SER 44 - QE PHE 38 far 0 92 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (0.96, 6.26, 131.02 ppm; 5.07 A): 3 out of 5 assignments used, quality = 0.90: QD1 LEU 116 + QE PHE 38 OK 60 60 100 100 3.8-4.7 4740/2.2=87, ~9400=77...(19) QD1 LEU 29 + QE PHE 38 OK 54 92 75 78 3.9-7.7 8407/8397=34...(9) HB2 LEU 39 + QE PHE 38 OK 48 79 60 100 4.7-6.9 3.2/8129=88, ~6260=54...(18) HG3 ARG 35 - QE PHE 38 poor 11 92 35 33 3.2-8.9 3.9/9781=19, 863/8129=8...(4) QG2 THR 51 - QE PHE 38 far 0 92 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 4767 from cnoeabs.peaks (0.30, 6.26, 131.02 ppm; 6.09 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 42 + QE PHE 38 OK 92 92 100 100 2.2-3.8 8122/8129=93...(19) QD1 ILE 91 - QE PHE 38 far 0 72 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 4768 from cnoeabs.peaks (7.86, 6.90, 119.39 ppm; 4.89 A): 0 out of 2 assignments used, quality = 0.00: H TRP 17 - HD2 HIS 14 far 4 81 5 - 5.0-11.8 H ARG 55 - HD2 HIS 14 far 0 86 0 - 6.1-21.9 Violated in 20 structures by 3.72 A. Peak 4769 from cnoeabs.peaks (2.14, 7.22, 119.63 ppm; 5.86 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 73 - HE3 TRP 88 poor 13 30 45 - 6.4-7.1 HB2 GLN 25 - HE3 TRP 17 far 0 60 0 - 9.1-20.1 HG2 GLN 111 - HE3 TRP 88 far 0 37 0 - 9.3-11.2 HG2 GLU 81 - HE3 TRP 88 far 0 39 0 - 9.8-12.5 Violated in 20 structures by 0.70 A. Peak 4770 from cnoeabs.peaks (3.08, 7.22, 119.63 ppm; 6.71 A): 1 out of 4 assignments used, quality = 0.37: HB3 TRP 88 + HE3 TRP 88 OK 37 37 100 100 2.9-4.2 4.2=100 HB3 HIS 10 - HE3 TRP 17 far 7 73 10 - 5.8-23.2 HB2 HIS 10 - HE3 TRP 17 far 7 71 10 - 5.6-23.8 HA2 GLY 78 - HE3 TRP 88 far 0 39 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (6.88, 7.22, 119.63 ppm; 4.38 A): 0 out of 5 assignments used, quality = 0.00: HD2 HIS 14 - HE3 TRP 17 far 0 89 0 - 5.6-15.1 HZ PHE 23 - HE3 TRP 17 far 0 100 0 - 6.7-22.3 HE21 GLN 22 - HE3 TRP 17 far 0 83 0 - 9.0-21.9 HE21 GLN 111 - HE3 TRP 88 far 0 39 0 - 9.6-13.1 HE21 GLN 111 - HE3 TRP 17 far 0 100 0 - 9.8-24.0 Violated in 20 structures by 4.26 A. Peak 4773 from cnoeabs.peaks (6.98, 6.98, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 4774 from cnoeabs.peaks (3.04, 6.98, 119.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.98: * HB2 HIS 10 + HD2 HIS 10 OK 98 98 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (4.57, 6.98, 119.60 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4776 from cnoeabs.peaks (7.87, 6.98, 119.60 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4777 from cnoeabs.peaks (3.42, 6.90, 119.39 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4778 from cnoeabs.peaks (7.28, 6.77, 121.48 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.99: HZ2 TRP 17 + HZ3 TRP 17 OK 99 99 100 100 4.3-4.3 4.3=100 QE PHE 106 - HZ3 TRP 17 far 0 100 0 - 9.7-28.0 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (4.15, 7.20, 120.15 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.76: HA TRP 88 + HE3 TRP 88 OK 76 76 100 100 2.0-2.8 5.1=97, 3.0/7019=70...(16) HA LYS 76 - HE3 TRP 88 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4780 from cnoeabs.peaks (4.73, 7.20, 120.15 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 4781 from cnoeabs.peaks (1.14, 7.20, 120.15 ppm; 5.84 A): 4 out of 7 assignments used, quality = 1.00: QG2 THR 92 + HE3 TRP 88 OK 90 90 100 100 3.4-4.1 7076/9004=76, 10086=67...(15) QB ALA 105 + HE3 TRP 88 OK 83 83 100 100 4.3-5.3 11675/7019=74, 10208=74...(10) QD1 LEU 69 + HE3 TRP 88 OK 61 63 100 97 3.4-4.0 8458/2.5=49...(13) HB2 LEU 72 + HE3 TRP 88 OK 50 63 95 84 5.8-7.2 8971/8998=47...(6) QG2 THR 18 - HE3 TRP 17 poor 20 39 80 63 3.4-8.7 10857/4.8=61, 10086=4 HG2 LYS 76 - HE3 TRP 88 far 0 68 0 - 6.9-10.3 HG LEU 64 - HE3 TRP 88 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 4782 from cnoeabs.peaks (0.91, 7.20, 120.15 ppm; 4.92 A): 2 out of 11 assignments used, quality = 0.97: QG2 ILE 91 + HE3 TRP 88 OK 85 85 100 100 2.8-3.6 8998=76, 3.3/8993=75...(19) HB2 LEU 108 + HE3 TRP 88 OK 80 81 100 100 2.7-3.7 3.2/10226=76...(16) QD1 LEU 97 - HE3 TRP 88 poor 20 65 30 - 5.4-7.2 QG1 VAL 63 - HE3 TRP 17 far 0 39 0 - 6.8-15.7 QD1 ILE 101 - HE3 TRP 88 far 0 78 0 - 7.3-11.2 QG2 ILE 101 - HE3 TRP 88 far 0 71 0 - 7.7-9.7 HB2 LEU 64 - HE3 TRP 88 far 0 97 0 - 8.4-9.6 QG2 VAL 63 - HE3 TRP 17 far 0 29 0 - 8.9-16.1 QG2 ILE 101 - HE3 TRP 17 far 0 22 0 - 9.1-21.4 QG2 ILE 136 - HE3 TRP 88 far 0 71 0 - 9.3-11.0 QG2 VAL 80 - HE3 TRP 88 far 0 93 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (0.74, 7.20, 120.15 ppm; 4.74 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + HE3 TRP 88 OK 99 99 100 100 2.1-3.0 2.1/10226=86...(26) QD2 LEU 108 + HE3 TRP 88 OK 97 97 100 100 2.9-5.3 10226=95, 2.1/9914=69...(22) QG2 VAL 73 + HE3 TRP 88 OK 92 92 100 100 3.3-3.9 8555/2.5=78...(17) QD1 LEU 72 - HE3 TRP 88 far 0 89 0 - 6.1-8.5 QD2 LEU 72 - HE3 TRP 88 far 0 81 0 - 7.0-7.7 QD1 ILE 136 - HE3 TRP 88 far 0 90 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (4.81, 7.22, 119.63 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 17 + HE3 TRP 17 OK 100 100 100 100 2.0-5.2 4.8=100 Violated in 0 structures by 0.00 A. Peak 4785 from cnoeabs.peaks (7.21, 7.00, 124.28 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 17 + HH2 TRP 17 OK 97 97 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (5.44, 6.68, 118.75 ppm; 6.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4788 from cnoeabs.peaks (4.75, 7.20, 132.95 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 4789 from cnoeabs.peaks (3.86, 6.68, 118.75 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.95: HA LYS 36 + QE TYR 27 OK 95 96 100 100 2.3-5.3 11205=87, 3.0/10813=53...(22) Violated in 3 structures by 0.03 A. Peak 4790 from cnoeabs.peaks (1.59, 6.68, 118.75 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: * HG3 LYS 36 + QE TYR 27 OK 96 96 100 100 2.5-5.3 2.9/11490=92...(27) HB2 LEU 66 - QE TYR 27 far 0 79 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 4791 from cnoeabs.peaks (1.37, 6.68, 118.75 ppm; 5.63 A): 1 out of 2 assignments used, quality = 0.29: HB3 LEU 39 + QE TYR 27 OK 29 97 40 75 4.3-8.9 660/4789=49...(4) HB2 ARG 35 - QE TYR 27 poor 20 55 45 79 4.0-8.8 4.3/10776=45...(8) Violated in 14 structures by 1.14 A. Peak 4792 from cnoeabs.peaks (7.81, 7.20, 132.95 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: H TYR 27 + QD TYR 27 OK 97 97 100 100 2.8-4.2 4.6=100 H LEU 26 + QD TYR 27 OK 90 90 100 100 4.5-6.5 3.9/6098=97, 290/2.6=41...(17) H ARG 55 - QD TYR 27 far 0 61 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (4.50, 6.94, 131.64 ppm; 5.95 A): 0 out of 3 assignments used, quality = 0.00: HA HIS 14 - QD PHE 23 far 4 90 5 - 4.0-17.5 HA ASP 13 - QD PHE 23 far 0 98 0 - 8.0-19.2 HA TYR 115 - QD PHE 23 far 0 97 0 - 8.6-14.2 Violated in 19 structures by 3.56 A. Peak 4794 from cnoeabs.peaks (3.19, 6.94, 131.64 ppm; 5.04 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 55 - QD PHE 23 far 5 100 5 - 5.4-11.3 HD2 ARG 55 - QD PHE 23 far 5 99 5 - 5.6-11.4 HG3 MET 46 - QD PHE 23 far 0 59 0 - 7.6-14.9 Violated in 19 structures by 2.53 A. Peak 4795 from cnoeabs.peaks (2.86, 6.94, 131.64 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 54 - QD PHE 23 far 6 62 10 - 7.6-12.5 Violated in 20 structures by 2.62 A. Peak 4796 from cnoeabs.peaks (0.61, 6.94, 131.64 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.89: QD1 ILE 56 + QD PHE 23 OK 89 90 100 100 2.2-5.2 3.1/10430=88...(14) QD2 LEU 64 - QD PHE 23 far 0 86 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 4797 from cnoeabs.peaks (0.55, 6.94, 131.64 ppm; 6.14 A): 1 out of 3 assignments used, quality = 0.88: QD1 ILE 58 + QD PHE 23 OK 88 99 90 99 3.1-8.8 9813/3.8=88...(6) QG2 ILE 58 - QD PHE 23 poor 16 67 60 40 5.4-10.5 8272/8238=38, 9365/10822=1 QD1 LEU 66 - QD PHE 23 far 11 73 15 - 6.3-10.0 Violated in 5 structures by 0.30 A. Peak 4798 from cnoeabs.peaks (0.90, 6.94, 131.64 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: QG1 VAL 63 + QD PHE 23 OK 94 99 95 100 1.9-8.4 10635/2.2=100, 8238=96...(10) QG2 VAL 63 + QD PHE 23 OK 70 70 100 100 2.2-6.4 2.1/8238=100, ~10635=93...(11) QD2 LEU 29 + QD PHE 23 OK 65 94 95 73 5.3-7.9 10569/10555=37...(6) QG1 VAL 53 + QD PHE 23 OK 47 100 90 52 3.7-8.7 9869/4796=25...(5) HB2 LEU 64 - QD PHE 23 far 0 88 0 - 8.5-12.8 QD1 LEU 97 - QD PHE 23 far 0 80 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 4799 from cnoeabs.peaks (1.20, 6.94, 131.64 ppm; 6.48 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 56 + QD PHE 23 OK 99 100 100 100 2.9-7.1 3.2/10605=93...(5) HG12 ILE 56 + QD PHE 23 OK 99 100 100 100 2.0-7.2 3.2/10605=93...(5) QD1 LEU 26 + QD PHE 23 OK 84 84 100 100 2.9-6.8 2.1/10555=96...(12) QG2 THR 107 - QD PHE 23 far 0 77 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4800 from cnoeabs.peaks (4.68, 6.61, 130.73 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 55 - QE PHE 23 lone 2 96 100 2 2.7-7.3 HA GLN 62 - QE PHE 23 lone 1 78 60 2 4.9-14.5 Violated in 3 structures by 0.04 A. Peak 4803 from cnoeabs.peaks (0.90, 6.61, 130.73 ppm; 6.53 A): 2 out of 6 assignments used, quality = 0.95: QG1 VAL 63 + QE PHE 23 OK 89 98 90 100 2.3-9.6 8238/2.2=96, 10635=94...(5) QG2 VAL 63 + QE PHE 23 OK 58 69 85 100 1.9-7.8 2.1/10635=95, ~8238=86...(8) QG1 VAL 53 - QE PHE 23 poor 16 99 80 20 2.0-9.4 4798/2.2=13, 11198/2.2=7 QD2 LEU 29 - QE PHE 23 lone 8 92 45 20 4.6-9.3 4798/2.2=18 HB2 LEU 64 - QE PHE 23 far 0 86 0 - 8.0-14.7 QD1 LEU 97 - QE PHE 23 far 0 78 0 - 8.7-14.9 Violated in 3 structures by 0.07 A. Peak 4804 from cnoeabs.peaks (5.41, 6.88, 129.56 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4806 from cnoeabs.peaks (2.25, 6.88, 129.56 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 28 - HZ PHE 23 far 0 70 0 - 8.7-15.9 HB2 GLU 28 - HZ PHE 23 far 0 62 0 - 9.7-16.1 Violated in 20 structures by 4.80 A. Peak 4807 from cnoeabs.peaks (0.88, 6.88, 129.56 ppm; 6.70 A): 2 out of 5 assignments used, quality = 0.86: QG2 ILE 56 + HZ PHE 23 OK 68 86 80 100 3.2-10.9 3.1/11199=92, 11200=78...(6) QG1 VAL 63 + HZ PHE 23 OK 55 75 75 99 3.7-11.7 10635/2.2=68...(11) QG1 VAL 53 - HZ PHE 23 poor 16 77 65 32 3.0-11.3 9869/11199=20...(3) HB3 LEU 42 - HZ PHE 23 far 5 91 5 - 7.5-18.4 QD1 LEU 64 - HZ PHE 23 far 0 72 0 - 8.2-15.3 Violated in 4 structures by 0.26 A. Peak 4809 from cnoeabs.peaks (3.14, 6.68, 118.75 ppm; 6.48 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 39 - QE TYR 27 poor 19 97 20 - 6.4-10.1 Violated in 19 structures by 2.29 A. Peak 4810 from cnoeabs.peaks (6.93, 6.68, 118.75 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 23 - QE TYR 27 far 14 95 15 - 4.9-10.4 H LEU 29 - QE TYR 27 far 0 75 0 - 6.1-7.9 Violated in 20 structures by 2.01 A. Peak 4811 from cnoeabs.peaks (1.58, 6.68, 118.75 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.94: HG3 LYS 36 + QE TYR 27 OK 94 94 100 100 2.5-5.3 2.9/11490=92...(27) HB2 LEU 66 - QE TYR 27 far 0 86 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (0.59, 6.68, 118.75 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 ILE 56 - QE TYR 27 far 5 96 5 - 5.5-9.8 QD1 LEU 66 - QE TYR 27 far 0 85 0 - 9.0-12.4 Violated in 19 structures by 2.74 A. Peak 4813 from cnoeabs.peaks (0.04, 6.70, 117.94 ppm; 6.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 39 - QE TYR 70 far 8 76 10 - 4.9-9.6 Violated in 18 structures by 1.86 A. Peak 4814 from cnoeabs.peaks (4.18, 7.35, 131.53 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: HA PHE 43 + QD PHE 43 OK 94 94 100 100 2.1-2.5 3.1=100 HB3 SER 44 + QD PHE 43 OK 50 71 100 71 6.5-7.2 6353/5.0=33, ~11500=21...(5) HB2 SER 44 + QD PHE 43 OK 49 71 100 69 5.2-6.4 6352/5.0=34, ~11500=21...(6) HA PHE 38 - QD PHE 43 far 9 90 10 - 7.6-8.0 HA PHE 67 - QD PHE 43 far 0 98 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (2.16, 7.35, 131.53 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: HG3 PRO 118 - QD PHE 43 far 4 78 5 - 7.4-10.0 HB3 PRO 57 - QD PHE 43 far 0 73 0 - 8.8-10.9 HG LEU 29 - QD PHE 43 far 0 100 0 - 9.2-12.3 HG2 GLN 111 - QD PHE 43 far 0 57 0 - 9.5-12.3 HB2 GLN 25 - QD PHE 43 far 0 99 0 - 9.9-12.6 Violated in 20 structures by 0.59 A. Peak 4816 from cnoeabs.peaks (1.03, 7.35, 131.53 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.91: QG2 VAL 53 + QD PHE 43 OK 71 71 100 100 1.9-4.1 ~10632=98, 2.1/10631=95...(20) QD2 LEU 116 + QD PHE 43 OK 70 78 100 90 4.5-5.5 10687/3.8=52...(6) HB2 LEU 116 - QD PHE 43 far 0 99 0 - 8.0-9.5 QD2 LEU 69 - QD PHE 43 far 0 80 0 - 8.0-9.4 HG3 LYS 114 - QD PHE 43 far 0 73 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (4.39, 6.71, 127.93 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.52: HA ASP 40 + HZ PHE 43 OK 52 60 100 88 4.9-7.1 8138=45, 2.9/8137=42...(6) HA PRO 57 - HZ PHE 43 far 0 93 0 - 8.7-11.4 Violated in 1 structures by 0.01 A. Peak 4818 from cnoeabs.peaks (4.27, 6.99, 129.99 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 95 - HZ PHE 67 far 0 96 0 - 9.3-12.7 Violated in 20 structures by 4.43 A. Peak 4820 from cnoeabs.peaks (0.56, 6.99, 129.99 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 66 + QE PHE 43 OK 92 92 100 100 3.5-4.5 ~8395=92, 2.1/8394=80...(16) QG1 VAL 71 + HZ PHE 67 OK 73 77 100 96 4.0-5.7 2.1/8525=62, 8527/2.2=55...(4) QD1 ILE 58 - QE PHE 43 far 0 99 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 4821 from cnoeabs.peaks (0.57, 6.71, 127.93 ppm; 6.12 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 66 + HZ PHE 43 OK 99 99 100 100 4.0-5.4 9904/2.2=92, ~8394=83...(11) QD1 ILE 56 + HZ PHE 43 OK 61 62 100 98 2.6-4.1 3.1/10606=65...(7) QD1 ILE 58 - HZ PHE 43 far 0 96 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 4822 from cnoeabs.peaks (2.06, 7.21, 132.28 ppm; 6.53 A): 3 out of 4 assignments used, quality = 0.98: HD2 ARG 49 + QD PHE 45 OK 84 84 100 100 3.8-5.6 1.8/10667=96...(13) HG2 GLU 122 + QD PHE 45 OK 74 74 100 100 3.8-6.3 ~9445=87, ~9445=84...(14) HG2 PRO 118 + QD PHE 45 OK 55 55 100 100 3.1-5.7 ~10301=74, ~11550=74...(14) HB2 PRO 52 - QD PHE 45 far 0 88 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4824 from cnoeabs.peaks (1.93, 7.12, 130.89 ppm; 6.52 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 122 + QE PHE 45 OK 97 97 100 100 3.4-4.6 10247=99, 10322/2.2=99...(20) HB2 PRO 118 + QE PHE 45 OK 89 89 100 100 1.9-4.4 1.8/10301=97...(16) Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (2.08, 7.12, 130.89 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.9-3.9 1.8/11550=97...(16) HG2 GLU 122 + QE PHE 45 OK 97 97 100 100 2.0-4.7 3.0/10321=99...(19) HD2 ARG 49 + QE PHE 45 OK 92 92 100 100 2.3-4.6 1.8/9828=100, 9804=93...(16) HB VAL 53 - QE PHE 45 far 0 88 0 - 9.2-12.1 HB2 PRO 129 - QE PHE 45 far 0 97 0 - 9.6-12.2 HB2 PRO 52 - QE PHE 45 far 0 59 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4826 from cnoeabs.peaks (4.15, 7.01, 129.36 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 120 - HZ PHE 45 poor 20 98 20 - 6.9-10.4 HA PHE 38 - HZ PHE 67 far 5 53 10 - 7.0-9.5 HG1 THR 74 - HZ PHE 67 far 0 52 0 - 8.5-9.2 HA3 GLY 125 - HZ PHE 45 far 0 100 0 - 9.8-13.5 HB2 SER 44 - HZ PHE 45 far 0 99 0 - 9.9-10.9 Violated in 13 structures by 0.16 A. Peak 4827 from cnoeabs.peaks (3.08, 7.01, 129.36 ppm; 6.47 A): 4 out of 5 assignments used, quality = 1.00: HA TYR 119 + HZ PHE 45 OK 100 100 100 100 2.5-6.0 9429=100, 9428/2.2=100...(15) HD3 ARG 49 + HZ PHE 45 OK 100 100 100 100 2.5-4.1 9828/2.2=100...(12) HE3 LYS 34 + HZ PHE 67 OK 39 43 95 96 3.6-7.5 ~10800=78, ~9800=78 HE2 LYS 34 + HZ PHE 67 OK 33 36 95 96 3.2-7.6 ~10800=78, ~9800=78 HB3 ASP 30 - HZ PHE 67 lone 8 56 95 15 4.0-7.6 8450/4828=13 Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (1.92, 7.01, 129.36 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB2 PRO 118 + HZ PHE 45 OK 100 100 100 100 2.0-3.9 ~10301=84, 11031=83...(19) HB3 GLU 122 + HZ PHE 45 OK 73 73 100 100 3.1-6.0 ~9446=93, ~9446=90...(18) QE MET 68 + HZ PHE 67 OK 58 59 100 99 4.3-6.5 8414/3.8=94, 1991/2.2=44...(8) Violated in 0 structures by 0.00 A. Peak 4829 from cnoeabs.peaks (7.51, 7.08, 133.19 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.71: H TYR 70 + QD TYR 70 OK 71 71 100 100 2.8-4.2 4.4=100 HE ARG 49 - QD TYR 70 far 0 81 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 4830 from cnoeabs.peaks (7.25, 7.13, 131.28 ppm; 3.02 A): 2 out of 2 assignments used, quality = 0.73: QD PHE 45 + QE PHE 45 OK 49 49 100 100 2.2-2.2 2.2=100 * HZ PHE 106 + QD PHE 106 OK 48 95 100 50 3.8-3.8 3.8=50 Violated in 0 structures by 0.00 A. Peak 4831 from cnoeabs.peaks (7.25, 7.28, 131.44 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4833 from cnoeabs.peaks (1.04, 7.28, 131.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 110 + QE PHE 106 OK 95 98 100 97 3.5-5.7 9278=97 HG3 LYS 114 - QE PHE 106 far 0 92 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (0.14, 7.28, 131.44 ppm; 6.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 6002 from nnoeabs.peaks (8.35, 8.35, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + H ASP 13 OK 100 100 - 100 Peak 6003 from nnoeabs.peaks (4.33, 8.35, 119.98 ppm; 2.75 A): 1 out of 1 assignment used, quality = 0.97: * HA PRO 12 + H ASP 13 OK 97 100 100 97 2.2-3.6 75=82, 2.3/6004=34...(11) Violated in 8 structures by 0.32 A. Peak 6004 from nnoeabs.peaks (1.76, 8.35, 119.98 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + H ASP 13 OK 100 100 100 100 3.1-4.6 3.9=90, 2.3/6003=88...(10) Violated in 15 structures by 0.15 A. Peak 6005 from nnoeabs.peaks (2.22, 8.35, 119.98 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + H ASP 13 OK 100 100 100 100 1.9-4.6 3.9=97, 2.3/6003=90...(10) Violated in 2 structures by 0.05 A. Peak 6006 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 4.51 A): 2 out of 5 assignments used, quality = 0.94: * HG2 PRO 12 + H ASP 13 OK 85 100 85 100 1.8-5.8 2.3/6004=86, 2.3/6005=84...(11) HG3 PRO 12 + H ASP 13 OK 60 100 60 100 1.8-5.8 2.3/6004=86, 2.3/6005=84...(10) HB2 GLN 62 - H ASP 13 far 5 100 5 - 5.0-20.2 HB3 PRO 52 - H ASP 13 far 0 96 0 - 8.4-28.5 HB2 MET 59 - H ASP 13 far 0 99 0 - 9.6-21.5 Violated in 9 structures by 0.05 A. Peak 6007 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 4.51 A): 2 out of 5 assignments used, quality = 0.94: HG2 PRO 12 + H ASP 13 OK 85 100 85 100 1.8-5.8 2.3/6004=86, 2.3/6005=84...(11) * HG3 PRO 12 + H ASP 13 OK 60 100 60 100 1.8-5.8 2.3/6004=86, 2.3/6005=84...(10) HB2 GLN 62 - H ASP 13 far 5 100 5 - 5.0-20.2 HB3 PRO 52 - H ASP 13 far 0 93 0 - 8.4-28.5 HB2 MET 59 - H ASP 13 far 0 100 0 - 9.6-21.5 Violated in 9 structures by 0.05 A. Peak 6008 from nnoeabs.peaks (3.58, 8.35, 119.98 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + H ASP 13 OK 100 100 100 100 2.7-5.6 3.6/6003=100...(10) Violated in 0 structures by 0.00 A. Peak 6009 from nnoeabs.peaks (3.65, 8.35, 119.98 ppm; 6.15 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + H ASP 13 OK 100 100 100 100 3.8-5.6 3.6/6003=100...(9) HA LYS 61 + H ASP 13 OK 56 63 90 100 4.3-20.8 ~8005=69, ~8006=67...(8) Violated in 0 structures by 0.00 A. Peak 6010 from nnoeabs.peaks (4.49, 8.35, 119.98 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + H ASP 13 OK 100 100 100 100 2.3-2.9 2.9=100 HA HIS 14 - H ASP 13 far 4 71 5 - 4.3-5.8 Violated in 0 structures by 0.00 A. Peak 6011 from nnoeabs.peaks (2.52, 8.35, 119.98 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ASP 13 + H ASP 13 OK 95 100 100 95 2.5-3.4 113=72, 1.8/6012=68...(4) HB2 ASP 16 - H ASP 13 far 0 63 0 - 5.4-10.9 Violated in 5 structures by 0.02 A. Peak 6012 from nnoeabs.peaks (2.68, 8.35, 119.98 ppm; 3.26 A): 1 out of 3 assignments used, quality = 0.94: * HB3 ASP 13 + H ASP 13 OK 94 100 100 94 2.3-3.7 1.8/6011=72, 3.8=64...(5) HB3 ASP 16 - H ASP 13 far 0 96 0 - 6.3-10.8 HB2 PHE 43 - H ASP 13 far 0 100 0 - 9.9-28.4 Violated in 11 structures by 0.15 A. Peak 6014 from nnoeabs.peaks (8.14, 8.14, 120.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 14 + H HIS 14 OK 100 100 - 100 Peak 6016 from nnoeabs.peaks (4.49, 8.14, 120.18 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 13 + H HIS 14 OK 100 100 100 100 2.1-3.6 3.6=100 HA HIS 14 + H HIS 14 OK 71 71 100 100 2.8-2.9 3.0=100 HA SER 44 - H HIS 14 far 0 76 0 - 9.7-30.0 Violated in 0 structures by 0.00 A. Peak 6017 from nnoeabs.peaks (2.52, 8.14, 120.18 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + H HIS 14 OK 100 100 100 100 2.4-4.6 4.5=100 HB2 ASP 16 - H HIS 14 far 3 63 5 - 4.9-9.2 Violated in 0 structures by 0.00 A. Peak 6018 from nnoeabs.peaks (2.68, 8.14, 120.18 ppm; 4.99 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 13 + H HIS 14 OK 100 100 100 100 2.0-4.6 4.5=100 HB3 ASP 16 - H HIS 14 far 10 96 10 - 5.4-9.6 HB2 PHE 43 - H HIS 14 far 0 100 0 - 7.5-26.3 Violated in 0 structures by 0.00 A. Peak 6019 from nnoeabs.peaks (4.52, 8.14, 120.18 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: * HA HIS 14 + H HIS 14 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 13 + H HIS 14 OK 71 71 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6020 from nnoeabs.peaks (2.93, 8.14, 120.18 ppm; 6.69 A): 3 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + H HIS 14 OK 100 100 100 100 2.1-3.6 3.9=100 HE2 LYS 61 + H HIS 14 OK 43 99 90 48 2.2-22.0 9858/3.6=47 HE3 LYS 61 + H HIS 14 OK 42 99 90 48 3.8-23.6 9858/3.6=46 Violated in 0 structures by 0.00 A. Peak 6021 from nnoeabs.peaks (2.99, 8.14, 120.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + H HIS 14 OK 100 100 100 100 2.3-3.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 6024 from nnoeabs.peaks (8.46, 8.46, 108.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 15 + H GLY 15 OK 100 100 - 100 Peak 6030 from nnoeabs.peaks (3.75, 8.46, 108.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 * HA2 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6031 from nnoeabs.peaks (3.75, 8.46, 108.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6033 from nnoeabs.peaks (8.10, 8.10, 119.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 16 + H ASP 16 OK 100 100 - 100 Peak 6034 from nnoeabs.peaks (8.46, 8.10, 119.94 ppm; 6.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 15 + H ASP 16 OK 100 100 100 100 2.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6035 from nnoeabs.peaks (3.75, 8.10, 119.94 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + H ASP 16 OK 100 100 100 100 2.1-3.6 3.5=100 * HA2 GLY 15 + H ASP 16 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6036 from nnoeabs.peaks (3.75, 8.10, 119.94 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + H ASP 16 OK 100 100 100 100 2.1-3.6 3.5=100 HA2 GLY 15 + H ASP 16 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6037 from nnoeabs.peaks (4.62, 8.10, 119.94 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 16 + H ASP 16 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6038 from nnoeabs.peaks (2.55, 8.10, 119.94 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.88: * HB2 ASP 16 + H ASP 16 OK 88 100 100 88 2.2-3.8 4.0=88 HB2 ASP 13 - H ASP 16 far 9 63 15 - 3.0-11.5 Violated in 0 structures by 0.00 A. Peak 6039 from nnoeabs.peaks (2.70, 8.10, 119.94 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + H ASP 16 OK 100 100 100 100 2.3-3.9 4.0=100 HB3 ASP 13 - H ASP 16 far 14 96 15 - 3.8-10.7 Violated in 0 structures by 0.00 A. Peak 6040 from nnoeabs.peaks (7.84, 8.10, 119.94 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 17 + H ASP 16 OK 100 100 100 100 2.2-4.6 4.6=100 H LEU 26 - H ASP 16 far 0 97 0 - 7.7-16.1 H ARG 55 - H ASP 16 far 0 100 0 - 8.2-15.8 H TYR 27 - H ASP 16 far 0 87 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 6041 from nnoeabs.peaks (7.84, 7.84, 121.56 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 17 + H TRP 17 OK 100 100 - 100 H ALA 135 + H ALA 135 OK 36 36 - 100 H TYR 119 + H TYR 119 OK 28 28 - 100 Peak 6042 from nnoeabs.peaks (8.10, 7.84, 121.56 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 16 + H TRP 17 OK 100 100 100 100 2.2-4.6 4.6=100 H TYR 115 - H TYR 119 far 0 21 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 6043 from nnoeabs.peaks (4.62, 7.84, 121.56 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 16 + H TRP 17 OK 100 100 100 100 2.1-3.6 3.6=100 HA HIS 10 - H TRP 17 far 0 96 0 - 7.8-19.5 HA PRO 129 - H ALA 135 far 0 34 0 - 7.9-8.3 HA PRO 129 - H TYR 119 far 0 29 0 - 8.6-10.3 HA ASN 139 - H ALA 135 far 0 24 0 - 8.9-9.3 HA ARG 124 - H TYR 119 far 0 35 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 6044 from nnoeabs.peaks (2.55, 7.84, 121.56 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 16 + H TRP 17 OK 100 100 100 100 2.8-4.7 4.6=100 HB2 ASP 13 - H TRP 17 poor 13 63 20 - 3.6-13.4 Violated in 0 structures by 0.00 A. Peak 6045 from nnoeabs.peaks (2.70, 7.84, 121.56 ppm; 5.96 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 16 + H TRP 17 OK 100 100 100 100 1.9-4.4 4.6=100 HB2 ASP 137 + H ALA 135 OK 40 42 95 100 5.3-6.9 4651/3.6=97...(12) HB3 CYS 121 - H TYR 119 poor 16 32 50 - 5.0-8.3 HB3 MET 46 - H TYR 119 poor 7 22 90 33 4.9-7.6 10920/10739=25, 1062/4.3=9 HB2 ASN 84 - H ALA 135 poor 6 32 20 - 6.7-8.4 HB3 ASP 13 - H TRP 17 lone 4 96 25 18 5.2-14.1 10953/6049=17 HB3 TYR 115 - H TYR 119 far 2 35 5 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 6046 from nnoeabs.peaks (4.81, 7.84, 121.56 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 17 + H TRP 17 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 54 - H TRP 17 far 0 93 0 - 8.9-19.7 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (3.15, 7.84, 121.56 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: * HB2 TRP 17 + H TRP 17 OK 100 100 100 100 2.2-3.8 4.0=100 HA VAL 80 + H ALA 135 OK 26 31 85 99 4.7-5.4 9646/2.9=74, ~9627=36...(18) HD2 ARG 55 - H TRP 17 far 0 65 0 - 5.9-18.8 HB2 TYR 70 - H TYR 119 far 0 35 0 - 7.5-10.1 HA LEU 39 - H TYR 119 far 0 32 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 6048 from nnoeabs.peaks (3.29, 7.84, 121.56 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 17 + H TRP 17 OK 100 100 100 100 2.3-3.7 4.0=100 HD3 ARG 109 - H ALA 135 far 0 37 0 - 6.4-8.8 HD2 ARG 124 - H TYR 119 far 0 34 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 6049 from nnoeabs.peaks (7.05, 7.84, 121.56 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.79: * HD1 TRP 17 + H TRP 17 OK 79 100 100 79 2.4-5.0 5.9=75, 10953/4.6=18 Violated in 0 structures by 0.00 A. Peak 6055 from nnoeabs.peaks (7.05, 9.98, 128.55 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HE1 TRP 17 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 6056 from nnoeabs.peaks (9.98, 9.98, 128.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HE1 TRP 17 OK 100 100 - 100 Peak 6057 from nnoeabs.peaks (7.29, 9.98, 128.55 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HE1 TRP 17 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 6058 from nnoeabs.peaks (6.89, 6.89, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 25 + HE21 GLN 25 OK 100 100 - 100 HE22 GLN 47 + HE22 GLN 47 OK 44 44 - 100 Peak 6059 from nnoeabs.peaks (4.04, 6.89, 111.59 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HE21 GLN 25 OK 100 100 100 100 2.1-5.0 201/1.7=93, 5.5=72...(12) HA LEU 26 - HE21 GLN 25 poor 19 63 30 - 3.6-8.2 HA VAL 63 - HE21 GLN 25 far 9 89 10 - 5.6-9.4 HA LYS 24 - HE21 GLN 25 far 0 89 0 - 6.6-9.4 Violated in 1 structures by 0.00 A. Peak 6060 from nnoeabs.peaks (2.17, 6.89, 111.59 ppm; 5.35 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 3.3-5.4 4.4=100 HG LEU 29 + HE21 GLN 25 OK 39 98 40 100 4.2-8.5 ~8073=79, 2.1/10936=48...(15) HB3 PRO 57 - HE21 GLN 25 far 0 89 0 - 8.1-16.1 HB2 MET 46 - HE22 GLN 47 far 0 26 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (2.10, 6.89, 111.59 ppm; 5.17 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 3.3-4.9 4.4=100 HB3 GLN 62 - HE21 GLN 25 poor 11 65 40 41 3.3-8.7 8343/9836=29, 1.8/11516=16 HB2 LEU 26 - HE21 GLN 25 far 4 76 5 - 5.7-9.6 HB VAL 53 - HE22 GLN 47 far 0 51 0 - 7.5-10.8 HB3 LYS 61 - HE21 GLN 25 far 0 78 0 - 9.2-14.1 HB3 LYS 36 - HE21 GLN 25 far 0 100 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (2.38, 6.89, 111.59 ppm; 3.99 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 2.2-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 92 92 100 100 2.4-4.1 3.5=100 HB2 GLN 47 - HE22 GLN 47 poor 18 26 100 69 3.3-4.7 4.6=65, 6069/1.7=6, 6402/6.8=6 HG3 MET 11 - HE22 GLN 47 far 2 46 5 - 3.0-37.2 HG2 MET 46 - HE22 GLN 47 far 0 51 0 - 6.9-10.6 HG2 MET 59 - HE21 GLN 25 far 0 100 0 - 7.0-14.2 HG3 MET 59 - HE21 GLN 25 far 0 100 0 - 7.1-14.5 Violated in 0 structures by 0.00 A. Peak 6063 from nnoeabs.peaks (2.40, 6.89, 111.59 ppm; 3.99 A): 4 out of 10 assignments used, quality = 1.00: * HG3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 2.4-4.1 3.5=100 HG2 GLN 25 + HE21 GLN 25 OK 93 93 100 100 2.2-4.1 3.5=100 HG3 GLN 47 + HE22 GLN 47 OK 31 31 100 100 3.4-4.1 3.5=100 HG2 GLN 47 + HE22 GLN 47 OK 31 31 100 100 3.4-4.1 3.5=100 HG3 MET 11 - HE22 GLN 47 far 1 28 5 - 3.0-37.2 HG2 MET 68 - HE21 GLN 25 far 0 60 0 - 6.2-11.1 HG2 MET 46 - HE22 GLN 47 far 0 45 0 - 6.9-10.6 HG2 MET 59 - HE21 GLN 25 far 0 87 0 - 7.0-14.2 HG3 MET 59 - HE21 GLN 25 far 0 93 0 - 7.1-14.5 QE MET 46 - HE22 GLN 47 far 0 41 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 6064 from nnoeabs.peaks (7.50, 6.89, 111.59 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 25 + HE21 GLN 25 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 47 + HE22 GLN 47 OK 44 44 100 100 1.7-1.7 1.7=100 HE22 GLN 62 - HE21 GLN 25 far 10 68 15 - 1.9-6.9 H TYR 70 - HE21 GLN 25 far 0 97 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 6065 from nnoeabs.peaks (7.50, 7.50, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 25 + HE22 GLN 25 OK 100 100 - 100 HE21 GLN 47 + HE21 GLN 47 OK 44 44 - 100 Peak 6066 from nnoeabs.peaks (4.04, 7.50, 111.59 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.3-4.4 201=100, 6059/1.7=74...(7) HA LEU 26 + HE22 GLN 25 OK 29 63 50 94 3.9-6.9 4.8/201=51...(15) HA VAL 63 - HE22 GLN 25 far 4 89 5 - 4.9-9.6 HA LYS 24 - HE22 GLN 25 far 0 89 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 6067 from nnoeabs.peaks (2.17, 7.50, 111.59 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.9-5.0 4.4=100 HG LEU 29 + HE22 GLN 25 OK 49 98 50 100 4.1-7.2 2.1/8073=89, ~10936=34...(15) HB2 MET 46 - HE21 GLN 47 far 0 26 0 - 7.2-10.1 HB3 PRO 57 - HE22 GLN 25 far 0 89 0 - 8.1-15.8 Violated in 1 structures by 0.01 A. Peak 6068 from nnoeabs.peaks (2.10, 7.50, 111.59 ppm; 4.72 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.8-4.6 4.4=100 HB3 GLN 62 - HE22 GLN 25 poor 13 65 20 - 3.4-9.4 HB2 LEU 26 - HE22 GLN 25 far 4 76 5 - 5.1-8.7 HB VAL 53 - HE21 GLN 47 far 0 51 0 - 6.2-10.8 HB3 LYS 61 - HE22 GLN 25 far 0 78 0 - 9.1-14.7 HB3 LYS 36 - HE22 GLN 25 far 0 100 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 6069 from nnoeabs.peaks (2.38, 7.50, 111.59 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.1-4.1 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 92 92 100 100 2.1-4.1 3.5=100 HB2 GLN 47 - HE21 GLN 47 poor 15 26 100 58 2.0-4.4 4.6=53, 6062/1.7=6, 6402/6.8=5 HG3 MET 11 - HE21 GLN 47 far 2 46 5 - 2.4-37.6 HG2 MET 46 - HE21 GLN 47 far 0 51 0 - 5.2-9.8 HG2 MET 59 - HE22 GLN 25 far 0 100 0 - 7.3-13.7 HG3 MET 59 - HE22 GLN 25 far 0 100 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 6070 from nnoeabs.peaks (2.40, 7.50, 111.59 ppm; 3.73 A): 4 out of 10 assignments used, quality = 1.00: * HG3 GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.1-4.1 3.5=100 HG2 GLN 25 + HE22 GLN 25 OK 93 93 100 100 2.1-4.1 3.5=100 HG3 GLN 47 + HE21 GLN 47 OK 31 31 100 100 2.1-3.6 3.5=100 HG2 GLN 47 + HE21 GLN 47 OK 31 31 100 100 2.1-3.6 3.5=100 HG3 MET 11 - HE21 GLN 47 far 1 28 5 - 2.4-37.6 HG2 MET 46 - HE21 GLN 47 far 0 45 0 - 5.2-9.8 QE MET 46 - HE21 GLN 47 far 0 41 0 - 6.6-9.3 HG2 MET 68 - HE22 GLN 25 far 0 60 0 - 7.1-11.3 HG2 MET 59 - HE22 GLN 25 far 0 87 0 - 7.3-13.7 HG3 MET 59 - HE22 GLN 25 far 0 93 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 6071 from nnoeabs.peaks (6.89, 7.50, 111.59 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HE21 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 47 + HE21 GLN 47 OK 44 44 100 100 1.7-1.7 1.7=100 H LEU 29 - HE22 GLN 25 far 0 89 0 - 3.7-8.1 HE21 GLN 22 - HE22 GLN 25 far 0 99 0 - 6.1-14.5 HZ PHE 23 - HE21 GLN 47 far 0 45 0 - 6.5-23.3 HD2 HIS 14 - HE22 GLN 25 far 0 100 0 - 7.4-19.7 HZ PHE 23 - HE22 GLN 25 far 0 95 0 - 7.5-13.6 Violated in 0 structures by 0.00 A. Peak 6072 from nnoeabs.peaks (7.83, 7.83, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 26 + H LEU 26 OK 100 100 - 100 H TYR 27 + H TYR 27 OK 72 72 - 100 Peak 6073 from nnoeabs.peaks (4.04, 7.83, 117.77 ppm; 4.18 A): 6 out of 8 assignments used, quality = 1.00: * HA GLN 25 + H LEU 26 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 24 + H LEU 26 OK 74 89 100 83 4.3-4.9 11347=37, 3.6/10895=34...(11) HA GLN 25 + H TYR 27 OK 72 74 100 97 3.7-3.9 11460/3.1=60, 202=48...(18) HA LEU 26 + H LEU 26 OK 63 63 100 100 2.7-2.9 2.9=100 HA LYS 24 + H TYR 27 OK 57 60 100 96 3.2-3.5 11347=45, 11314/3.9=41...(13) HA LEU 26 + H TYR 27 OK 39 39 100 100 3.4-3.5 3.6=100 HA VAL 63 - H LEU 26 far 0 89 0 - 6.7-8.5 HA VAL 63 - H TYR 27 far 0 60 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6074 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.29 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + H LEU 26 OK 100 100 100 100 2.0-3.7 4.6=79, 9830/8367=52...(26) HG LEU 29 + H LEU 26 OK 83 98 85 100 4.2-6.7 9769/2.9=69, ~8060=45...(18) HB2 GLN 25 + H TYR 27 OK 63 74 90 94 4.3-5.3 210=38, 2.9/202=33...(16) HG LEU 29 + H TYR 27 OK 61 70 90 97 3.7-6.5 9769/3.6=60...(12) Violated in 0 structures by 0.00 A. Peak 6075 from nnoeabs.peaks (2.10, 7.83, 117.77 ppm; 3.69 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLN 25 + H LEU 26 OK 97 100 100 97 2.3-4.0 4.6=51, 9829/8367=49...(23) HB2 LEU 26 + H LEU 26 OK 76 76 100 100 2.0-3.2 3.9=85, 3.0/6083=58...(19) HB2 LEU 26 + H TYR 27 OK 43 49 100 88 3.0-3.6 4.6=51, 1.8/6082=30...(14) HB3 GLN 25 - H TYR 27 far 4 74 5 - 4.4-5.4 HB3 LYS 36 - H TYR 27 far 0 73 0 - 5.3-7.5 HB3 GLN 62 - H LEU 26 far 0 65 0 - 7.1-11.6 HB3 LYS 36 - H LEU 26 far 0 100 0 - 7.5-9.5 HB3 GLN 62 - H TYR 27 far 0 41 0 - 9.2-13.6 HB VAL 53 - H LEU 26 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 6076 from nnoeabs.peaks (2.38, 7.83, 117.77 ppm; 5.47 A): 4 out of 5 assignments used, quality = 1.00: * HG2 GLN 25 + H LEU 26 OK 100 100 100 100 3.5-4.8 198/3.6=46, 2.9/218=43...(25) HG3 GLN 25 + H LEU 26 OK 92 92 100 100 1.9-4.7 8360/8367=49, 2.9/218=43...(28) HG2 GLN 25 + H TYR 27 OK 53 74 75 95 4.8-6.6 2.9/210=41, 3.9/202=39...(11) HG3 GLN 25 + H TYR 27 OK 51 63 85 96 4.3-6.5 2.9/210=41, 3.9/202=39...(13) HG2 MET 59 - H LEU 26 far 0 100 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 6077 from nnoeabs.peaks (2.40, 7.83, 117.77 ppm; 5.47 A): 4 out of 7 assignments used, quality = 1.00: * HG3 GLN 25 + H LEU 26 OK 100 100 100 100 1.9-4.7 8360/8367=47, 199/3.6=45...(28) HG2 GLN 25 + H LEU 26 OK 93 93 100 100 3.5-4.8 2.9/218=43, 199/3.6=42...(25) HG3 GLN 25 + H TYR 27 OK 61 74 85 97 4.3-6.5 2.9/210=41, 3.9/202=39...(14) HG2 GLN 25 + H TYR 27 OK 46 64 75 95 4.8-6.6 2.9/210=41, 3.9/202=39...(11) HG2 MET 68 - H LEU 26 far 0 60 0 - 8.7-11.5 HG2 MET 68 - H TYR 27 far 0 38 0 - 8.9-11.4 HG2 MET 59 - H LEU 26 far 0 87 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 6078 from nnoeabs.peaks (6.89, 7.83, 117.77 ppm; 5.48 A): 3 out of 10 assignments used, quality = 0.97: H LEU 29 + H LEU 26 OK 85 89 100 96 5.0-6.1 10850/2.9=38, 200/3.6=35...(13) H LEU 29 + H TYR 27 OK 59 60 100 99 3.9-4.4 6115/3.1=79, ~10838=48...(14) * HE21 GLN 25 + H LEU 26 OK 45 100 45 99 4.1-7.2 6059/3.6=72...(18) HZ PHE 23 - H LEU 26 poor 19 95 20 - 3.9-9.6 HE21 GLN 25 - H TYR 27 poor 19 74 30 83 4.5-8.5 4.4/210=32, 6059/202=32...(9) HE21 GLN 22 - H TYR 27 poor 18 72 35 70 4.4-11.2 1.7/10985=63, 11206/4.6=18 HE21 GLN 22 - H LEU 26 lone 4 99 25 16 3.8-11.0 1.7/10985=11, 11206/4792=5 HZ PHE 23 - H TYR 27 far 3 66 5 - 5.8-11.1 HD2 HIS 14 - H LEU 26 far 0 100 0 - 6.8-20.5 HD2 HIS 14 - H TYR 27 far 0 74 0 - 7.6-23.1 Violated in 0 structures by 0.00 A. Peak 6080 from nnoeabs.peaks (4.07, 7.83, 117.77 ppm; 3.61 A): 6 out of 6 assignments used, quality = 1.00: * HA LEU 26 + H LEU 26 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 26 + H TYR 27 OK 74 74 100 100 3.4-3.5 3.6=100 HA GLN 25 + H LEU 26 OK 63 63 100 100 3.5-3.6 3.6=100 HA LYS 24 + H TYR 27 OK 62 68 100 91 3.2-3.5 11347=36, 11314/3.9=34...(13) HA GLN 25 + H TYR 27 OK 32 39 100 80 3.7-3.9 11460/3.1=22...(16) HA LYS 24 + H LEU 26 OK 25 97 35 74 4.3-4.9 11347=30, 3.6/10895=26...(11) Violated in 0 structures by 0.00 A. Peak 6081 from nnoeabs.peaks (2.07, 7.83, 117.77 ppm; 3.72 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + H LEU 26 OK 100 100 100 100 2.0-3.2 3.9=87, 3.0/6083=59...(19) HB3 GLN 25 + H LEU 26 OK 73 76 100 96 2.3-4.0 4.6=52, 9829/8367=40...(23) HB2 LEU 26 + H TYR 27 OK 66 74 100 89 3.0-3.6 4.6=52, 1.8/6082=30...(15) HB3 GLN 25 - H TYR 27 far 2 49 5 - 4.4-5.4 HB3 LYS 36 - H TYR 27 far 0 58 0 - 5.3-7.5 HB3 GLN 62 - H LEU 26 far 0 100 0 - 7.1-11.6 HB3 LYS 36 - H LEU 26 far 0 87 0 - 7.5-9.5 HA ARG 35 - H TYR 27 far 0 63 0 - 7.6-9.3 HA ARG 35 - H LEU 26 far 0 92 0 - 9.1-10.6 HB3 GLN 62 - H TYR 27 far 0 74 0 - 9.2-13.6 HB VAL 53 - H LEU 26 far 0 71 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 6082 from nnoeabs.peaks (1.64, 7.83, 117.77 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 26 + H LEU 26 OK 99 100 100 99 2.1-3.6 3.9=72, 3.0/6083=52...(15) HB3 LEU 26 + H TYR 27 OK 61 74 100 82 3.4-4.1 4.6=43, 3.1/275=20...(12) HD2 LYS 24 - H TYR 27 far 0 72 0 - 4.5-6.9 HD2 LYS 24 - H LEU 26 far 0 99 0 - 5.3-7.9 HB3 LEU 64 - H LEU 26 far 0 85 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 6083 from nnoeabs.peaks (1.69, 7.83, 117.77 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.94: * HG LEU 26 + H LEU 26 OK 94 100 95 99 2.4-4.5 2.1/6084=59, 2.1/6085=36...(18) HG LEU 26 - H TYR 27 far 4 74 5 - 4.2-5.4 HB3 LEU 95 - H LEU 26 far 0 93 0 - 8.9-14.3 HB2 LEU 95 - H LEU 26 far 0 76 0 - 9.5-13.4 Violated in 5 structures by 0.10 A. Peak 6084 from nnoeabs.peaks (1.18, 7.83, 117.77 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 26 + H LEU 26 OK 100 100 100 100 2.2-4.4 2.1/6083=78, 268/2.9=65...(17) HG12 ILE 56 - H LEU 26 poor 16 78 20 - 3.3-7.9 QD1 LEU 26 - H TYR 27 far 7 74 10 - 4.3-5.2 HG13 ILE 56 - H LEU 26 far 4 81 5 - 4.8-7.9 HG12 ILE 56 - H TYR 27 far 0 51 0 - 5.3-10.1 HG13 ILE 56 - H TYR 27 far 0 53 0 - 6.3-10.1 QD1 LEU 69 - H LEU 26 far 0 95 0 - 9.7-11.5 Violated in 16 structures by 0.13 A. Peak 6085 from nnoeabs.peaks (1.08, 7.83, 117.77 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + H LEU 26 OK 100 100 100 100 2.2-4.4 2.1/6083=77, 2.1/6084=70...(22) QD2 LEU 26 + H TYR 27 OK 68 74 95 96 4.2-5.1 276/3.6=53, 275=41...(19) HG2 ARG 35 - H TYR 27 far 0 73 0 - 5.2-8.3 HG2 ARG 35 - H LEU 26 far 0 100 0 - 6.7-9.8 QG2 VAL 53 - H LEU 26 far 0 81 0 - 8.8-11.7 Violated in 3 structures by 0.01 A. Peak 6086 from nnoeabs.peaks (7.82, 7.83, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H LEU 26 + H LEU 26 OK 99 99 - 100 H TYR 27 + H TYR 27 OK 74 74 - 100 Reference assignment not found: H TYR 27 - H LEU 26 Peak 6087 from nnoeabs.peaks (7.82, 7.82, 117.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TYR 27 + H TYR 27 OK 100 100 - 100 H LEU 26 + H LEU 26 OK 72 72 - 100 Peak 6088 from nnoeabs.peaks (7.83, 7.82, 117.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H TYR 27 + H TYR 27 OK 99 99 - 100 H LEU 26 + H LEU 26 OK 74 74 - 100 Reference assignment not found: H LEU 26 - H TYR 27 Peak 6089 from nnoeabs.peaks (4.07, 7.82, 117.34 ppm; 3.78 A): 6 out of 6 assignments used, quality = 1.00: * HA LEU 26 + H TYR 27 OK 100 100 100 100 3.4-3.5 3.6=100 HA LYS 24 + H TYR 27 OK 89 97 100 92 3.2-3.5 11347=38, 11314/3.9=38...(13) HA LEU 26 + H LEU 26 OK 74 74 100 100 2.7-2.9 2.9=100 HA GLN 25 + H TYR 27 OK 51 63 100 81 3.7-3.9 11460/3.1=24, 202=21...(16) HA LYS 24 + H LEU 26 OK 40 68 80 74 4.3-4.9 11347=31, 11347/3.9=22...(11) HA GLN 25 + H LEU 26 OK 39 39 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6090 from nnoeabs.peaks (2.07, 7.82, 117.34 ppm; 3.86 A): 3 out of 11 assignments used, quality = 0.99: * HB2 LEU 26 + H TYR 27 OK 93 100 100 93 3.0-3.6 4.6=58, 1.8/6091=39...(14) HB2 LEU 26 + H LEU 26 OK 74 74 100 100 2.0-3.2 3.9=98, 3.0/6083=34...(19) HB3 GLN 25 + H LEU 26 OK 47 49 100 97 2.3-4.0 4.6=58, 9829/8367=45...(22) HB3 GLN 25 - H TYR 27 far 4 76 5 - 4.4-5.4 HB3 LYS 36 - H TYR 27 far 0 87 0 - 5.3-7.5 HB3 GLN 62 - H LEU 26 far 0 74 0 - 7.1-11.6 HB3 LYS 36 - H LEU 26 far 0 58 0 - 7.5-9.5 HA ARG 35 - H TYR 27 far 0 92 0 - 7.6-9.3 HA ARG 35 - H LEU 26 far 0 63 0 - 9.1-10.6 HB3 GLN 62 - H TYR 27 far 0 100 0 - 9.2-13.6 HB VAL 53 - H LEU 26 far 0 45 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.64, 7.82, 117.34 ppm; 4.05 A): 2 out of 5 assignments used, quality = 0.99: * HB3 LEU 26 + H TYR 27 OK 95 100 100 95 3.4-4.1 4.6=67, 1.8/6090=35...(13) HB3 LEU 26 + H LEU 26 OK 74 74 100 100 2.1-3.6 3.9=100 HD2 LYS 24 - H TYR 27 far 5 99 5 - 4.5-6.9 HD2 LYS 24 - H LEU 26 far 0 72 0 - 5.3-7.9 HB3 LEU 64 - H LEU 26 far 0 56 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (1.69, 7.82, 117.34 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.92: HG LEU 26 + H LEU 26 OK 74 74 100 100 2.4-4.5 5.3=50, 11455/9832=49...(17) * HG LEU 26 + H TYR 27 OK 69 100 75 92 4.2-5.4 3.0/6091=36, 2.1/282=36...(13) HB3 LEU 95 - H LEU 26 far 0 64 0 - 8.9-14.3 HB2 LEU 95 - H LEU 26 far 0 49 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 6093 from nnoeabs.peaks (1.18, 7.82, 117.34 ppm; 5.23 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 26 + H TYR 27 OK 100 100 100 100 4.3-5.2 268/3.6=86, 274=50...(17) QD1 LEU 26 + H LEU 26 OK 74 74 100 100 2.2-4.4 4.8=100 HG12 ILE 56 + H LEU 26 OK 22 51 65 66 3.3-7.9 2.1/10603=38, ~10871=19...(6) HG13 ILE 56 - H LEU 26 far 8 53 15 - 4.8-7.9 HG12 ILE 56 - H TYR 27 far 4 78 5 - 5.3-10.1 HG13 ILE 56 - H TYR 27 far 0 81 0 - 6.3-10.1 QD1 LEU 69 - H LEU 26 far 0 66 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 6094 from nnoeabs.peaks (1.08, 7.82, 117.34 ppm; 5.13 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + H TYR 27 OK 100 100 100 100 4.2-5.1 276/3.6=82, 282=49...(20) QD2 LEU 26 + H LEU 26 OK 74 74 100 100 2.2-4.4 5.0=100 HG2 ARG 35 + H TYR 27 OK 26 100 30 88 5.2-8.3 8044/3.0=46...(10) HG2 ARG 35 - H LEU 26 far 0 73 0 - 6.7-9.8 QG2 VAL 53 - H LEU 26 far 0 53 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 6095 from nnoeabs.peaks (3.79, 7.82, 117.34 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 27 + H TYR 27 OK 100 100 100 100 2.9-2.9 3.0=100 HA TYR 27 - H LEU 26 poor 15 74 20 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 6096 from nnoeabs.peaks (3.06, 7.82, 117.34 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: * HB2 TYR 27 + H TYR 27 OK 100 100 100 100 2.2-3.5 3.9=96, 2.6/6098=60...(14) HB2 TYR 27 - H LEU 26 poor 17 74 30 75 4.4-6.2 290=24, 1.8/297=22...(13) HB3 ASP 65 - H LEU 26 far 0 58 0 - 6.6-9.7 HB3 ASP 65 - H TYR 27 far 0 87 0 - 7.2-10.2 HB2 PHE 67 - H TYR 27 far 0 87 0 - 7.4-8.7 HB2 PHE 67 - H LEU 26 far 0 58 0 - 7.7-9.6 HB3 ASP 30 - H TYR 27 far 0 99 0 - 7.8-10.3 HB3 ASP 30 - H LEU 26 far 0 71 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 6097 from nnoeabs.peaks (2.97, 7.82, 117.34 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TYR 27 + H TYR 27 OK 100 100 100 100 2.2-3.6 3.9=100 HB3 TYR 27 + H LEU 26 OK 28 74 45 83 4.4-6.2 297=27, 1.8/290=25...(17) HB3 PHE 67 - H TYR 27 far 0 89 0 - 7.2-9.3 HB3 PHE 67 - H LEU 26 far 0 60 0 - 7.5-9.9 HB2 ASP 30 - H TYR 27 far 0 98 0 - 8.1-10.6 HB3 HIS 14 - H TYR 27 far 0 81 0 - 8.2-21.0 HB3 HIS 14 - H LEU 26 far 0 53 0 - 8.5-18.4 HB2 ASP 30 - H LEU 26 far 0 70 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (7.20, 7.82, 117.34 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.97: * QD TYR 27 + H TYR 27 OK 97 100 100 97 2.8-4.2 4.6=71, 2.6/6096=59...(11) QD TYR 27 - H LEU 26 far 4 74 5 - 4.5-6.5 H LYS 36 - H TYR 27 far 0 92 0 - 6.7-8.5 H GLU 37 - H TYR 27 far 0 96 0 - 8.7-10.5 H LYS 36 - H LEU 26 far 0 63 0 - 8.8-10.5 Violated in 10 structures by 0.04 A. Peak 6100 from nnoeabs.peaks (7.70, 7.82, 117.34 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 28 + H TYR 27 OK 100 100 100 100 2.2-2.3 3.1=100 H GLU 28 + H LEU 26 OK 60 74 100 81 4.1-4.3 11460/3.6=47...(11) Violated in 0 structures by 0.00 A. Peak 6101 from nnoeabs.peaks (7.70, 7.70, 113.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H GLU 28 OK 100 100 - 100 Peak 6102 from nnoeabs.peaks (7.82, 7.70, 113.85 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 27 + H GLU 28 OK 100 100 100 100 2.2-2.3 3.1=100 H LEU 26 - H GLU 28 far 0 99 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 6103 from nnoeabs.peaks (3.79, 7.70, 113.85 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + H GLU 28 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6104 from nnoeabs.peaks (3.06, 7.70, 113.85 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: * HB2 TYR 27 + H GLU 28 OK 99 100 100 99 3.0-4.3 4.7=84, 6096/3.1=60...(10) HB3 ASP 30 - H GLU 28 far 0 99 0 - 6.7-8.7 HB3 ASP 65 - H GLU 28 far 0 87 0 - 6.9-10.4 HB2 PHE 67 - H GLU 28 far 0 87 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 6105 from nnoeabs.peaks (2.97, 7.70, 113.85 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + H GLU 28 OK 100 100 100 100 3.0-4.0 4.7=100 HB2 ASP 30 - H GLU 28 far 0 98 0 - 7.1-8.9 HB3 PHE 67 - H GLU 28 far 0 89 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 6108 from nnoeabs.peaks (4.55, 7.70, 113.85 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + H GLU 28 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6109 from nnoeabs.peaks (2.22, 7.70, 113.85 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.8 311=100, 1.8/6110=79...(17) HG2 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.9 325=99, 1.8/6112=77...(14) Violated in 0 structures by 0.00 A. Peak 6110 from nnoeabs.peaks (1.86, 7.70, 113.85 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.8 318=90, 1.8/311=70...(18) HB2 LYS 36 - H GLU 28 far 0 90 0 - 7.2-10.2 Violated in 6 structures by 0.02 A. Peak 6111 from nnoeabs.peaks (2.22, 7.70, 113.85 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.9 325=99, 1.8/6112=77...(14) HB2 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.8 311=100, 1.8/6110=79...(17) Violated in 0 structures by 0.00 A. Peak 6112 from nnoeabs.peaks (2.45, 7.70, 113.85 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + H GLU 28 OK 100 100 100 100 1.9-3.8 332=96, 1.8/325=71...(18) HB2 ASP 65 - H GLU 28 far 0 87 0 - 7.0-9.0 HG2 MET 68 - H GLU 28 far 0 73 0 - 8.1-11.0 Violated in 1 structures by 0.00 A. Peak 6113 from nnoeabs.peaks (6.91, 7.70, 113.85 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 29 + H GLU 28 OK 100 100 100 100 2.3-3.0 6115=94, 4.3/6110=33...(18) HE21 GLN 25 - H GLU 28 far 4 89 5 - 3.5-7.5 QD PHE 23 - H GLU 28 far 0 63 0 - 6.2-8.4 HE21 GLN 22 - H GLU 28 far 0 97 0 - 6.3-12.1 HD2 HIS 14 - H GLU 28 far 0 95 0 - 9.8-23.9 Violated in 0 structures by 0.00 A. Peak 6114 from nnoeabs.peaks (6.91, 6.91, 119.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + H LEU 29 OK 100 100 - 100 Peak 6115 from nnoeabs.peaks (7.70, 6.91, 119.95 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H LEU 29 OK 100 100 100 100 2.3-3.0 6113=100, 6110/4.3=35...(18) Violated in 0 structures by 0.00 A. Peak 6116 from nnoeabs.peaks (4.55, 6.91, 119.95 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + H LEU 29 OK 100 100 100 100 2.8-2.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 6117 from nnoeabs.peaks (2.22, 6.91, 119.95 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + H LEU 29 OK 100 100 100 100 4.1-4.5 4.3=100 HG2 GLU 28 + H LEU 29 OK 100 100 100 100 4.7-5.1 326/3.6=85, 10768=79...(8) Violated in 0 structures by 0.00 A. Peak 6118 from nnoeabs.peaks (1.86, 6.91, 119.95 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + H LEU 29 OK 100 100 100 100 4.2-4.7 4.3=100 HB2 LYS 36 - H LEU 29 far 0 90 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 6119 from nnoeabs.peaks (2.22, 6.91, 119.95 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 28 + H LEU 29 OK 100 100 100 100 4.1-4.5 4.3=100 * HG2 GLU 28 + H LEU 29 OK 100 100 100 100 4.7-5.1 10768=85, 326/3.6=84...(8) Violated in 0 structures by 0.00 A. Peak 6120 from nnoeabs.peaks (2.45, 6.91, 119.95 ppm; 5.27 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + H LEU 29 OK 100 100 100 100 4.0-5.6 309/3.6=88, 6112/6113=86...(10) HB2 ASP 65 + H LEU 29 OK 59 87 70 98 5.4-7.2 8065/379=83...(3) HG2 MET 68 - H LEU 29 poor 15 73 20 - 5.9-8.5 Violated in 0 structures by 0.00 A. Peak 6121 from nnoeabs.peaks (3.94, 6.91, 119.95 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + H LEU 29 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6122 from nnoeabs.peaks (1.52, 6.91, 119.95 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + H LEU 29 OK 100 100 100 100 2.5-3.6 4.0=70, 1.8/355=62...(19) HG2 LYS 34 - H LEU 29 far 0 71 0 - 9.7-12.7 Violated in 4 structures by 0.00 A. Peak 6123 from nnoeabs.peaks (1.49, 6.91, 119.95 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + H LEU 29 OK 100 100 100 100 2.3-3.6 355=76, 3.0/6124=59...(18) HG2 LYS 34 - H LEU 29 far 0 96 0 - 9.7-12.7 Violated in 1 structures by 0.00 A. Peak 6124 from nnoeabs.peaks (2.16, 6.91, 119.95 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + H LEU 29 OK 100 100 100 100 2.1-3.4 363=93, 2.1/6125=64...(21) HB2 GLN 25 - H LEU 29 far 0 98 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 6125 from nnoeabs.peaks (0.91, 6.91, 119.95 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + H LEU 29 OK 100 100 100 100 1.7-3.2 371=77, 372/3.0=72...(24) QG2 VAL 63 - H LEU 29 far 0 96 0 - 6.1-7.7 QG1 VAL 63 - H LEU 29 far 0 99 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 6126 from nnoeabs.peaks (0.96, 6.91, 119.95 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + H LEU 29 OK 100 100 100 100 3.7-4.0 379=100, 2.1/6124=80...(23) HG3 ARG 35 + H LEU 29 OK 30 100 40 74 2.6-6.5 3.0/8057=30...(9) HB2 LEU 39 - H LEU 29 far 0 85 0 - 7.4-9.3 QD1 LEU 116 - H LEU 29 far 0 63 0 - 9.9-11.3 Violated in 1 structures by 0.00 A. Peak 6127 from nnoeabs.peaks (7.31, 6.91, 119.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + H LEU 29 OK 100 100 100 100 2.4-2.9 6129=100, 6131/6122=46...(12) H ARG 35 - H LEU 29 far 0 100 0 - 6.3-8.7 H PHE 67 - H LEU 29 far 0 89 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 6128 from nnoeabs.peaks (7.31, 7.31, 109.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 30 + H ASP 30 OK 100 100 - 100 Peak 6129 from nnoeabs.peaks (6.91, 7.31, 109.04 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 29 + H ASP 30 OK 99 100 100 99 2.4-2.9 6127=78, 6122/6131=39...(12) HE21 GLN 25 - H ASP 30 far 0 89 0 - 6.3-10.5 QD PHE 23 - H ASP 30 far 0 63 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 6130 from nnoeabs.peaks (3.94, 7.31, 109.04 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + H ASP 30 OK 100 100 100 100 3.5-3.6 3.6=100 HA3 GLY 94 - H ASP 30 far 0 92 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 6131 from nnoeabs.peaks (1.52, 7.31, 109.04 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: * HB2 LEU 29 + H ASP 30 OK 98 100 100 98 2.1-3.8 4.2=71, 6122/6129=55...(10) HG2 LYS 34 - H ASP 30 far 0 71 0 - 8.0-11.4 Violated in 2 structures by 0.00 A. Peak 6132 from nnoeabs.peaks (1.49, 7.31, 109.04 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LEU 29 + H ASP 30 OK 98 100 100 98 2.1-4.0 4.2=72, 6123/6129=55...(9) HG2 LYS 34 - H ASP 30 far 0 96 0 - 8.0-11.4 Violated in 2 structures by 0.02 A. Peak 6133 from nnoeabs.peaks (2.16, 7.31, 109.04 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + H ASP 30 OK 100 100 100 100 2.4-4.4 2.1/6134=98, 3.0/6131=92...(10) HB2 GLN 25 - H ASP 30 far 0 98 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 6134 from nnoeabs.peaks (0.91, 7.31, 109.04 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + H ASP 30 OK 100 100 100 100 1.9-4.5 372/3.6=73, 352/6131=64...(16) QG2 VAL 63 - H ASP 30 far 0 96 0 - 7.2-9.3 QG1 VAL 63 - H ASP 30 far 0 99 0 - 7.9-10.1 Violated in 18 structures by 0.40 A. Peak 6135 from nnoeabs.peaks (0.96, 7.31, 109.04 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + H ASP 30 OK 100 100 100 100 4.0-4.5 2.1/6134=79, 3.1/6131=68...(18) HG3 ARG 35 + H ASP 30 OK 55 100 75 73 2.8-6.0 2.9/593=24, 2.9/602=23...(10) HB2 LEU 39 - H ASP 30 far 0 85 0 - 8.5-10.0 QD1 LEU 116 - H ASP 30 far 0 63 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 6136 from nnoeabs.peaks (4.39, 7.31, 109.04 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 30 + H ASP 30 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 33 - H ASP 30 far 0 78 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 6137 from nnoeabs.peaks (2.98, 7.31, 109.04 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 30 + H ASP 30 OK 100 100 100 100 2.5-3.5 3.8=100 HB3 PHE 67 - H ASP 30 far 10 68 15 - 4.4-6.5 HB3 TYR 27 - H ASP 30 far 0 98 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 6138 from nnoeabs.peaks (3.07, 7.31, 109.04 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 30 + H ASP 30 OK 100 100 100 100 2.4-3.3 3.8=100 HB2 PHE 67 - H ASP 30 far 3 68 5 - 4.7-7.6 HB3 ASP 65 - H ASP 30 far 0 68 0 - 5.8-8.3 HB2 TYR 27 - H ASP 30 far 0 99 0 - 7.0-8.6 HE2 LYS 34 - H ASP 30 far 0 95 0 - 8.3-13.0 HE3 LYS 34 - H ASP 30 far 0 98 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 6139 from nnoeabs.peaks (8.40, 7.31, 109.04 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + H ASP 30 OK 100 100 100 100 1.8-2.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 6140 from nnoeabs.peaks (8.40, 8.40, 104.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + H GLY 31 OK 100 100 - 100 Peak 6142 from nnoeabs.peaks (4.39, 8.40, 104.72 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 30 + H GLY 31 OK 100 100 100 100 3.2-3.5 3.6=100 HA PRO 33 - H GLY 31 far 0 78 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 6143 from nnoeabs.peaks (2.98, 8.40, 104.72 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: * HB2 ASP 30 + H GLY 31 OK 97 100 100 97 2.9-4.0 1.8/6144=76, 4.4=70...(4) HB3 PHE 67 - H GLY 31 far 0 68 0 - 6.0-8.0 HB3 TYR 27 - H GLY 31 far 0 98 0 - 6.6-8.7 Violated in 9 structures by 0.02 A. Peak 6144 from nnoeabs.peaks (3.07, 8.40, 104.72 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.96: * HB3 ASP 30 + H GLY 31 OK 96 100 100 96 2.7-4.0 1.8/6143=73, 4.4=67...(4) HB2 TYR 27 - H GLY 31 far 0 99 0 - 6.4-8.9 HB2 PHE 67 - H GLY 31 far 0 68 0 - 6.5-8.6 HE2 LYS 34 - H GLY 31 far 0 95 0 - 7.4-12.7 HB3 ASP 65 - H GLY 31 far 0 68 0 - 7.5-10.2 HE3 LYS 34 - H GLY 31 far 0 98 0 - 8.9-12.5 Violated in 7 structures by 0.03 A. Peak 6145 from nnoeabs.peaks (3.60, 8.40, 104.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + H GLY 31 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6146 from nnoeabs.peaks (4.47, 8.40, 104.72 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + H GLY 31 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 6147 from nnoeabs.peaks (8.26, 8.40, 104.72 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 32 + H GLY 31 OK 100 100 100 100 2.0-3.0 6149=100, 8087/6143=50...(6) H GLN 25 - H GLY 31 far 0 95 0 - 9.6-10.9 H LEU 39 - H GLY 31 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (8.26, 8.26, 125.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + H ASP 32 OK 100 100 - 100 Peak 6149 from nnoeabs.peaks (8.40, 8.26, 125.08 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.98: * H GLY 31 + H ASP 32 OK 98 100 100 98 2.0-3.0 6147=86, 6143/8087=46...(6) Violated in 0 structures by 0.00 A. Peak 6150 from nnoeabs.peaks (3.60, 8.26, 125.08 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + H ASP 32 OK 100 100 100 100 3.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6151 from nnoeabs.peaks (4.47, 8.26, 125.08 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + H ASP 32 OK 100 100 100 100 2.6-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 6152 from nnoeabs.peaks (4.64, 8.26, 125.08 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + H ASP 32 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6153 from nnoeabs.peaks (2.69, 8.26, 125.08 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.93: * HB2 ASP 32 + H ASP 32 OK 93 100 100 93 2.3-3.3 414=65, 1.8/6154=60...(8) Violated in 18 structures by 0.17 A. Peak 6154 from nnoeabs.peaks (2.89, 8.26, 125.08 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.95: * HB3 ASP 32 + H ASP 32 OK 95 100 100 95 2.2-3.3 1.8/6153=69, 418=65...(8) HD2 ARG 35 - H ASP 32 poor 10 78 35 36 1.9-5.6 5.4/11626=15...(5) Violated in 2 structures by 0.02 A. Peak 6155 from nnoeabs.peaks (8.89, 8.89, 117.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + H LYS 34 OK 100 100 - 100 Peak 6156 from nnoeabs.peaks (4.41, 8.89, 117.43 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * HA PRO 33 + H LYS 34 OK 99 100 100 99 3.2-3.5 3.6=99 HA ASP 30 - H LYS 34 far 0 78 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 6157 from nnoeabs.peaks (2.04, 8.89, 117.43 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.99: HB3 LYS 34 + H LYS 34 OK 99 99 100 100 3.6-3.7 1.8/6164=88, 2.9/6167=64...(28) ! HB2 PRO 33 - H LYS 34 far 15 100 15 - 4.2-4.6 HA ARG 35 - H LYS 34 far 0 87 0 - 4.6-4.9 HB2 GLU 37 - H LYS 34 far 0 65 0 - 4.8-5.9 Violated in 20 structures by 0.15 A. Peak 6158 from nnoeabs.peaks (2.43, 8.89, 117.43 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + H LYS 34 OK 100 100 100 100 3.4-4.1 4.3=77, 2.3/6156=75...(24) HG2 MET 68 - H LYS 34 far 0 100 0 - 9.4-11.2 HG3 GLU 28 - H LYS 34 far 0 83 0 - 9.4-13.4 Violated in 5 structures by 0.03 A. Peak 6159 from nnoeabs.peaks (2.10, 8.89, 117.43 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + H LYS 34 OK 100 100 100 100 2.5-3.7 2.3/6158=57, 2.3/433=53...(20) HG3 PRO 33 + H LYS 34 OK 38 97 40 100 4.0-4.9 2.3/6158=57, 2.3/433=53...(23) HB3 LYS 36 - H LYS 34 far 0 98 0 - 5.9-7.2 Violated in 1 structures by 0.00 A. Peak 6160 from nnoeabs.peaks (2.09, 8.89, 117.43 ppm; 3.66 A): 2 out of 3 assignments used, quality = 0.99: HG2 PRO 33 + H LYS 34 OK 96 97 100 100 2.5-3.7 2.3/6158=59, 2.3/433=55...(20) * HG3 PRO 33 + H LYS 34 OK 75 100 75 100 4.0-4.9 2.3/6158=59, 2.3/433=55...(25) HB3 LYS 36 - H LYS 34 far 0 100 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 6161 from nnoeabs.peaks (4.05, 8.89, 117.43 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 33 + H LYS 34 OK 100 100 100 100 2.7-3.3 433=53, 3.0/6158=43...(26) HA LYS 34 + H LYS 34 OK 78 78 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6162 from nnoeabs.peaks (4.09, 8.89, 117.43 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + H LYS 34 OK 99 100 100 99 3.8-4.2 1.8/433=50, 3.0/6158=43...(21) HA LYS 34 + H LYS 34 OK 83 83 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (4.07, 8.89, 117.43 ppm; 3.45 A): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + H LYS 34 OK 100 100 100 100 2.9-2.9 3.0=100 HD3 PRO 33 + H LYS 34 OK 82 83 100 99 3.8-4.2 1.8/433=53, 3.0/6158=46...(23) HD2 PRO 33 + H LYS 34 OK 78 78 100 100 2.7-3.3 3.0/6158=46, 1.8/441=44...(26) Violated in 0 structures by 0.00 A. Peak 6164 from nnoeabs.peaks (1.96, 8.89, 117.43 ppm; 2.84 A): 1 out of 1 assignment used, quality = 0.99: * HB2 LYS 34 + H LYS 34 OK 99 100 100 99 2.8-3.1 1.8/6165=48, 2.9/6167=43...(28) Violated in 19 structures by 0.15 A. Peak 6165 from nnoeabs.peaks (2.03, 8.89, 117.43 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + H LYS 34 OK 100 100 100 100 3.6-3.7 1.8/6164=88, 2.9/6167=64...(28) HB2 PRO 33 - H LYS 34 far 15 99 15 - 4.2-4.6 HA ARG 35 - H LYS 34 far 0 68 0 - 4.6-4.9 HB2 GLU 37 - H LYS 34 far 0 85 0 - 4.8-5.9 HB3 GLU 37 - H LYS 34 far 0 78 0 - 6.4-7.3 Violated in 20 structures by 0.17 A. Peak 6166 from nnoeabs.peaks (1.50, 8.89, 117.43 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + H LYS 34 OK 100 100 100 100 1.8-3.8 515=77, 1.8/6167=75...(30) HB3 LEU 29 - H LYS 34 far 0 96 0 - 7.6-12.9 HB2 LEU 29 - H LYS 34 far 0 71 0 - 8.7-12.4 Violated in 3 structures by 0.04 A. Peak 6167 from nnoeabs.peaks (1.63, 8.89, 117.43 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + H LYS 34 OK 100 100 100 100 1.9-3.1 526=62, 1.8/6166=61...(28) Violated in 3 structures by 0.01 A. Peak 6168 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + H LYS 34 OK 100 100 100 100 1.9-4.5 2.9/6167=69, 2.9/6166=65...(35) HD3 LYS 34 + H LYS 34 OK 50 100 50 100 3.3-4.7 2.9/6167=69, 2.9/6166=65...(37) HD3 LYS 36 - H LYS 34 poor 19 60 50 63 3.8-6.3 9790/6156=20...(7) HB3 ARG 35 - H LYS 34 poor 18 71 30 86 3.7-5.7 3.6/6174=57...(5) HG LEU 39 - H LYS 34 far 0 83 0 - 7.6-8.2 Violated in 19 structures by 0.25 A. Peak 6169 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 34 + H LYS 34 OK 100 100 100 100 1.9-4.5 2.9/6167=69, 2.9/6166=65...(35) * HD3 LYS 34 + H LYS 34 OK 50 100 50 100 3.3-4.7 2.9/6167=69, 2.9/6166=65...(37) HD3 LYS 36 - H LYS 34 poor 19 60 50 63 3.8-6.3 9790/6156=20...(7) HB3 ARG 35 - H LYS 34 poor 18 71 30 86 3.7-5.7 3.6/6174=57...(5) HG LEU 39 - H LYS 34 far 0 83 0 - 7.6-8.2 Violated in 19 structures by 0.25 A. Peak 6170 from nnoeabs.peaks (3.05, 8.89, 117.43 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + H LYS 34 OK 100 100 100 100 3.8-5.8 3.7/6167=100...(28) HE3 LYS 34 + H LYS 34 OK 100 100 100 100 3.5-6.1 3.7/6167=100...(27) HB3 ASP 30 + H LYS 34 OK 46 95 90 54 5.1-8.3 10824/10806=51...(3) HB2 PHE 67 + H LYS 34 OK 22 95 25 93 7.0-8.9 4.4/10804=90...(3) HB2 TYR 27 - H LYS 34 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 6171 from nnoeabs.peaks (3.06, 8.89, 117.43 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + H LYS 34 OK 100 100 100 100 3.5-6.1 3.7/6167=100...(27) HE2 LYS 34 + H LYS 34 OK 100 100 100 100 3.8-5.8 3.7/6167=100...(28) HB3 ASP 30 + H LYS 34 OK 56 98 90 64 5.1-8.3 10824/10806=61...(3) HB2 PHE 67 + H LYS 34 OK 21 89 25 93 7.0-8.9 4.4/10804=90...(3) HB2 TYR 27 - H LYS 34 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 6172 from nnoeabs.peaks (7.31, 8.89, 117.43 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 35 + H LYS 34 OK 100 100 100 100 2.0-2.3 6174=100, 6176/6164=38...(17) H ASP 30 - H LYS 34 far 0 100 0 - 6.7-9.3 H PHE 67 - H LYS 34 far 0 83 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 6173 from nnoeabs.peaks (7.31, 7.31, 121.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 35 + H ARG 35 OK 100 100 - 100 Peak 6174 from nnoeabs.peaks (8.89, 7.31, 121.11 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + H ARG 35 OK 100 100 100 100 2.0-2.3 6172=97, 6164/6176=37...(17) Violated in 0 structures by 0.00 A. Peak 6175 from nnoeabs.peaks (4.07, 7.31, 121.11 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 34 + H ARG 35 OK 100 100 100 100 3.3-3.5 3.6=100 HD2 PRO 33 - H ARG 35 far 12 78 15 - 4.2-5.1 HD3 PRO 33 - H ARG 35 far 0 83 0 - 5.1-5.9 HA LEU 26 - H ARG 35 far 0 100 0 - 8.3-10.4 HA LYS 24 - H ARG 35 far 0 93 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 6176 from nnoeabs.peaks (1.96, 7.31, 121.11 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.98: * HB2 LYS 34 + H ARG 35 OK 98 100 100 98 2.8-3.7 6164/6174=71...(9) Violated in 4 structures by 0.00 A. Peak 6177 from nnoeabs.peaks (2.03, 7.31, 121.11 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + H ARG 35 OK 99 100 100 99 4.0-4.5 1.8/6176=75...(13) HA ARG 35 + H ARG 35 OK 68 68 100 100 2.8-2.9 2.8=100 HB2 GLU 37 - H ARG 35 far 8 85 10 - 4.4-5.8 HB2 PRO 33 - H ARG 35 far 0 99 0 - 5.6-6.2 HB3 GLU 37 - H ARG 35 far 0 78 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 6178 from nnoeabs.peaks (1.50, 7.31, 121.11 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + H ARG 35 OK 100 100 100 100 3.8-5.0 6166/6174=77...(16) HB3 LEU 29 - H ARG 35 far 0 96 0 - 5.9-11.2 HB2 LEU 29 - H ARG 35 far 0 71 0 - 7.2-10.5 Violated in 12 structures by 0.13 A. Peak 6179 from nnoeabs.peaks (1.63, 7.31, 121.11 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + H ARG 35 OK 100 100 100 100 3.8-4.6 6167/6174=80...(14) HB3 LEU 26 - H ARG 35 far 0 99 0 - 8.0-12.0 Violated in 16 structures by 0.14 A. Peak 6180 from nnoeabs.peaks (1.79, 7.31, 121.11 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.78: HB3 ARG 35 + H ARG 35 OK 71 71 100 100 2.1-3.6 3.6=100 HD3 LYS 36 + H ARG 35 OK 26 60 55 78 3.0-6.3 3.6/10784=37...(7) ! HD2 LYS 34 - H ARG 35 far 5 100 5 - 3.0-6.2 HD3 LYS 34 - H ARG 35 far 5 100 5 - 4.7-6.3 HG LEU 39 - H ARG 35 far 0 83 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 6181 from nnoeabs.peaks (1.79, 7.31, 121.11 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.78: HB3 ARG 35 + H ARG 35 OK 71 71 100 100 2.1-3.6 3.6=100 HD3 LYS 36 + H ARG 35 OK 26 60 55 78 3.0-6.3 3.6/10784=37...(7) HD2 LYS 34 - H ARG 35 far 5 100 5 - 3.0-6.2 ! HD3 LYS 34 - H ARG 35 far 5 100 5 - 4.7-6.3 HG LEU 39 - H ARG 35 far 0 83 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 6184 from nnoeabs.peaks (2.06, 7.31, 121.11 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H ARG 35 OK 100 100 100 100 2.8-2.9 2.8=100 HB3 LYS 34 + H ARG 35 OK 23 68 35 98 4.0-4.5 1.8/6176=69, 2.9/6179=46...(14) HB2 PRO 33 - H ARG 35 far 0 87 0 - 5.6-6.2 HB2 LEU 26 - H ARG 35 far 0 92 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 6185 from nnoeabs.peaks (1.40, 7.31, 121.11 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 35 + H ARG 35 OK 99 100 100 99 2.1-3.1 3.6=84, 2.9/6188=40...(13) HG2 LYS 36 - H ARG 35 far 0 99 0 - 5.0-7.0 HB3 LEU 39 - H ARG 35 far 0 63 0 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 6186 from nnoeabs.peaks (1.77, 7.31, 121.11 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + H ARG 35 OK 100 100 100 100 2.1-3.6 3.6=100 HD2 LYS 34 - H ARG 35 far 4 71 5 - 3.0-6.2 HD3 LYS 34 - H ARG 35 far 4 71 5 - 4.7-6.3 HG LEU 39 - H ARG 35 far 0 100 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 6187 from nnoeabs.peaks (1.07, 7.31, 121.11 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + H ARG 35 OK 100 100 100 100 2.5-4.7 4.5=100 QD2 LEU 26 - H ARG 35 far 0 100 0 - 7.2-9.4 Violated in 5 structures by 0.02 A. Peak 6188 from nnoeabs.peaks (0.96, 7.31, 121.11 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 35 + H ARG 35 OK 100 100 100 100 1.7-4.4 4.5=85, 2.9/6185=77...(8) QD1 LEU 29 - H ARG 35 far 0 100 0 - 5.4-8.5 HB2 LEU 39 - H ARG 35 far 0 83 0 - 6.3-8.4 Violated in 6 structures by 0.04 A. Peak 6191 from nnoeabs.peaks (7.19, 7.31, 121.11 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + H ARG 35 OK 100 100 100 100 2.3-2.7 6194=100, 6195/2.8=58...(17) H GLU 37 + H ARG 35 OK 59 65 100 91 3.6-4.2 3.9/6194=47...(12) QD TYR 27 - H ARG 35 far 0 95 0 - 4.5-7.7 Violated in 0 structures by 0.00 A. Peak 6192 from nnoeabs.peaks (7.21, 7.31, 121.11 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 37 + H ARG 35 OK 100 100 100 100 3.6-4.2 6214=100, 6215/2.8=93...(13) H LYS 36 + H ARG 35 OK 65 65 100 100 2.3-2.7 4.6=100 QD TYR 27 - H ARG 35 poor 18 93 30 65 4.5-7.7 682/10784=24...(9) Violated in 0 structures by 0.00 A. Peak 6193 from nnoeabs.peaks (7.19, 7.19, 118.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 36 + H LYS 36 OK 100 100 - 100 Peak 6194 from nnoeabs.peaks (7.31, 7.19, 118.11 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.99: * H ARG 35 + H LYS 36 OK 99 100 100 99 2.3-2.7 2.8/6195=48, 6191=46...(17) H ASP 30 - H LYS 36 far 0 100 0 - 6.4-7.7 H PHE 67 - H LYS 36 far 0 83 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 6195 from nnoeabs.peaks (2.06, 7.19, 118.11 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H LYS 36 OK 100 100 100 100 3.4-3.6 3.6=97, 2.8/6194=62...(21) HB3 LYS 34 - H LYS 36 far 0 68 0 - 5.5-6.6 HB2 PRO 33 - H LYS 36 far 0 87 0 - 5.8-6.8 HB2 LEU 26 - H LYS 36 far 0 92 0 - 7.6-9.4 Violated in 11 structures by 0.01 A. Peak 6196 from nnoeabs.peaks (1.40, 7.19, 118.11 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + H LYS 36 OK 100 100 100 100 2.5-4.3 4.3=85, 1.8/6197=79...(20) HG2 LYS 36 + H LYS 36 OK 99 99 100 100 3.2-4.6 1.8/6206=81, 3.0/6203=75...(21) HB3 LEU 39 - H LYS 36 poor 13 63 20 - 4.7-6.9 HG2 LYS 24 - H LYS 36 far 0 99 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 6197 from nnoeabs.peaks (1.77, 7.19, 118.11 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + H LYS 36 OK 100 100 100 100 2.1-4.0 4.3=78, 3.0/6195=65...(18) HG LEU 39 - H LYS 36 far 0 100 0 - 5.0-5.5 HD2 LYS 34 - H LYS 36 far 0 71 0 - 5.4-8.5 HD3 LYS 34 - H LYS 36 far 0 71 0 - 7.0-8.6 Violated in 3 structures by 0.01 A. Peak 6198 from nnoeabs.peaks (1.07, 7.19, 118.11 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + H LYS 36 OK 100 100 100 100 1.9-5.2 2.9/6197=93, 3.9/6195=88...(20) QD2 LEU 26 - H LYS 36 far 5 100 5 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (0.96, 7.19, 118.11 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 35 + H LYS 36 OK 100 100 100 100 1.9-5.1 2.9/6197=77, 3.9/6195=69...(18) HB2 LEU 39 + H LYS 36 OK 41 83 50 100 4.6-6.9 3.2/11242=47, ~660=37...(24) QD1 LEU 29 - H LYS 36 far 0 100 0 - 5.6-8.0 Violated in 2 structures by 0.00 A. Peak 6202 from nnoeabs.peaks (3.87, 7.19, 118.11 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + H LYS 36 OK 100 100 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 6203 from nnoeabs.peaks (1.87, 7.19, 118.11 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 36 + H LYS 36 OK 99 100 100 99 2.1-3.6 1.8/6204=66, 3.9=52...(12) HB3 GLU 28 - H LYS 36 far 0 90 0 - 7.9-11.6 HB2 LYS 24 - H LYS 36 far 0 65 0 - 9.8-13.1 Violated in 17 structures by 0.36 A. Peak 6204 from nnoeabs.peaks (2.09, 7.19, 118.11 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LYS 36 + H LYS 36 OK 99 100 100 99 2.6-3.1 1.8/6203=73, 3.9=58...(14) HG2 PRO 33 - H LYS 36 far 0 98 0 - 6.4-7.0 HG3 PRO 33 - H LYS 36 far 0 100 0 - 7.2-7.8 HB2 LEU 26 - H LYS 36 far 0 87 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 6205 from nnoeabs.peaks (1.41, 7.19, 118.11 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + H LYS 36 OK 100 100 100 100 3.2-4.6 1.8/6206=81, 3.0/6203=75...(22) HB2 ARG 35 + H LYS 36 OK 99 99 100 100 2.5-4.3 4.3=85, 1.8/6197=79...(20) HG2 LYS 24 - H LYS 36 far 0 100 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 6206 from nnoeabs.peaks (1.59, 7.19, 118.11 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + H LYS 36 OK 100 100 100 100 1.6-4.3 3.0/6203=69, 3.0/6204=67...(15) HB2 LEU 66 - H LYS 36 far 0 76 0 - 9.1-10.2 Violated in 3 structures by 0.08 A. Peak 6207 from nnoeabs.peaks (1.73, 7.19, 118.11 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + H LYS 36 OK 100 100 100 100 2.3-4.2 1.8/6208=81, 707/6203=64...(21) Violated in 9 structures by 0.11 A. Peak 6208 from nnoeabs.peaks (1.82, 7.19, 118.11 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + H LYS 36 OK 100 100 100 100 2.0-4.0 1.8/6207=66, 2.9/6206=53...(21) HD2 LYS 34 - H LYS 36 far 0 60 0 - 5.4-8.5 HD3 LYS 34 - H LYS 36 far 0 60 0 - 7.0-8.6 HB3 LYS 24 - H LYS 36 far 0 73 0 - 8.8-13.0 Violated in 4 structures by 0.03 A. Peak 6209 from nnoeabs.peaks (3.02, 7.19, 118.11 ppm; 5.38 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + H LYS 36 OK 100 100 100 100 4.2-6.1 3.0/6208=95, 3.0/6207=92...(21) HE3 LYS 36 + H LYS 36 OK 100 100 100 100 4.3-5.9 3.0/6208=95, 3.0/6207=92...(24) HD3 ARG 35 + H LYS 36 OK 100 100 100 100 3.1-6.1 11671/6194=85...(11) HB2 PHE 67 - H LYS 36 poor 11 68 30 54 5.7-8.0 11622/6195=27...(7) Violated in 0 structures by 0.00 A. Peak 6210 from nnoeabs.peaks (3.01, 7.19, 118.11 ppm; 5.38 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + H LYS 36 OK 100 100 100 100 4.3-5.9 3.0/6208=95, 3.0/6207=92...(24) HE2 LYS 36 + H LYS 36 OK 100 100 100 100 4.2-6.1 3.0/6208=95, 3.0/6207=92...(21) HD3 ARG 35 + H LYS 36 OK 100 100 100 100 3.1-6.1 11671/6194=85...(11) HB2 PHE 67 - H LYS 36 poor 20 65 30 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 6213 from nnoeabs.peaks (7.21, 7.21, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 37 + H GLU 37 OK 100 100 - 100 Peak 6214 from nnoeabs.peaks (7.31, 7.21, 115.43 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 35 + H GLU 37 OK 100 100 100 100 3.6-4.2 2.8/6215=93, 6194/3.9=89...(13) H ASP 30 - H GLU 37 far 0 100 0 - 8.6-9.9 H PHE 67 - H GLU 37 far 0 83 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (2.06, 7.21, 115.43 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.95: * HA ARG 35 + H GLU 37 OK 95 100 100 95 4.1-4.5 6195/3.9=53...(11) HB3 LYS 34 - H GLU 37 far 0 68 0 - 5.0-5.6 HB2 PRO 33 - H GLU 37 far 0 87 0 - 5.9-7.1 HB2 LEU 26 - H GLU 37 far 0 92 0 - 8.9-10.9 Violated in 20 structures by 0.42 A. Peak 6217 from nnoeabs.peaks (3.87, 7.21, 115.43 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + H GLU 37 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6218 from nnoeabs.peaks (1.87, 7.21, 115.43 ppm; 3.41 A): 1 out of 1 assignment used, quality = 0.98: * HB2 LYS 36 + H GLU 37 OK 98 100 100 98 2.9-3.9 1.8/6219=56, 6203/3.9=43...(11) Violated in 17 structures by 0.34 A. Peak 6219 from nnoeabs.peaks (2.09, 7.21, 115.43 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + H GLU 37 OK 100 100 100 100 3.9-4.2 1.8/6218=89, 4.5=67...(15) HG2 PRO 33 - H GLU 37 far 0 98 0 - 6.5-7.2 HG3 PRO 33 - H GLU 37 far 0 100 0 - 7.4-8.4 HB2 LEU 26 - H GLU 37 far 0 87 0 - 8.9-10.9 Violated in 19 structures by 0.11 A. Peak 6220 from nnoeabs.peaks (1.41, 7.21, 115.43 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 36 + H GLU 37 OK 100 100 100 100 3.6-4.7 3.0/6218=73, 1.8/6221=70...(24) HB2 ARG 35 + H GLU 37 OK 41 99 45 92 4.8-6.2 3.0/6215=63...(10) Violated in 3 structures by 0.04 A. Peak 6221 from nnoeabs.peaks (1.59, 7.21, 115.43 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + H GLU 37 OK 100 100 100 100 1.9-3.8 3.0/6218=79, 2.9/6223=70...(20) HB2 LEU 66 - H GLU 37 far 0 76 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6222 from nnoeabs.peaks (1.73, 7.21, 115.43 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + H GLU 37 OK 100 100 100 100 1.9-4.3 1.8/6223=83, 707/6218=69...(15) Violated in 5 structures by 0.02 A. Peak 6223 from nnoeabs.peaks (1.82, 7.21, 115.43 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + H GLU 37 OK 100 100 100 100 1.8-3.4 1.8/6222=68, 3.6/6218=58...(22) HD2 LYS 34 - H GLU 37 far 0 60 0 - 6.3-7.9 HD3 LYS 34 - H GLU 37 far 0 60 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 6226 from nnoeabs.peaks (4.02, 7.21, 115.43 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + H GLU 37 OK 100 100 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 6227 from nnoeabs.peaks (2.01, 7.21, 115.43 ppm; 2.99 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 37 + H GLU 37 OK 97 100 100 97 2.2-2.6 4.0=43, 3.0/6230=41...(15) HB3 GLU 37 + H GLU 37 OK 96 100 100 97 3.5-3.6 4.0=43, 3.0/6230=41...(15) HB3 LYS 34 - H GLU 37 far 0 85 0 - 5.0-5.6 HB2 PRO 33 - H GLU 37 far 0 65 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 6228 from nnoeabs.peaks (2.01, 7.21, 115.43 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 37 + H GLU 37 OK 97 100 100 97 2.2-2.6 4.0=42, 3.0/6230=41...(15) * HB3 GLU 37 + H GLU 37 OK 96 100 100 96 3.5-3.6 4.0=42, 3.0/6230=41...(15) HB3 LYS 34 - H GLU 37 far 0 78 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 6229 from nnoeabs.peaks (2.23, 7.21, 115.43 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + H GLU 37 OK 100 100 100 100 2.3-3.3 1.8/6230=79, 774/2.8=64...(17) Violated in 0 structures by 0.00 A. Peak 6230 from nnoeabs.peaks (2.38, 7.21, 115.43 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + H GLU 37 OK 100 100 100 100 2.1-3.5 1.8/6229=65, 781/2.8=55...(17) Violated in 6 structures by 0.01 A. Peak 6231 from nnoeabs.peaks (7.87, 7.21, 115.43 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.98: * H PHE 38 + H GLU 37 OK 98 100 100 98 2.4-2.7 3.6=78, 779/6229=33...(15) Violated in 0 structures by 0.00 A. Peak 6232 from nnoeabs.peaks (8.27, 7.21, 115.43 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 39 + H GLU 37 OK 100 100 100 100 3.8-4.1 6249/6231=87...(10) H ASP 32 - H GLU 37 far 0 97 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 6233 from nnoeabs.peaks (7.87, 7.87, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + H PHE 38 OK 100 100 - 100 Peak 6234 from nnoeabs.peaks (2.06, 7.87, 118.84 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H PHE 38 OK 100 100 100 100 3.6-4.1 6215/6231=63...(15) HB3 LYS 34 - H PHE 38 poor 18 68 100 26 4.4-5.0 3.0/4476=10, 798/3.2=10 HB2 PRO 33 - H PHE 38 far 0 87 0 - 7.9-9.0 HB2 LEU 26 - H PHE 38 far 0 92 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 6235 from nnoeabs.peaks (7.19, 7.87, 118.84 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + H PHE 38 OK 99 100 100 99 3.8-4.8 3.9/6231=70, 10773=66...(12) H GLU 37 + H PHE 38 OK 65 65 100 100 2.4-2.7 3.6=100 QD TYR 27 - H PHE 38 far 0 95 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 6236 from nnoeabs.peaks (3.87, 7.87, 118.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + H PHE 38 OK 100 100 100 100 4.6-5.2 3.6/6231=100...(12) Violated in 0 structures by 0.00 A. Peak 6237 from nnoeabs.peaks (7.21, 7.87, 118.84 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 37 + H PHE 38 OK 100 100 100 100 2.4-2.7 6231=100, 6229/779=34...(15) H LYS 36 + H PHE 38 OK 27 65 50 81 3.8-4.8 3.9/6231=40, 3.6/6234=28...(10) QD TYR 27 - H PHE 38 far 0 93 0 - 6.8-8.9 QD PHE 45 - H PHE 38 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6238 from nnoeabs.peaks (4.02, 7.87, 118.84 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + H PHE 38 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6239 from nnoeabs.peaks (2.01, 7.87, 118.84 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.99: * HB2 GLU 37 + H PHE 38 OK 91 100 100 91 2.4-3.9 3.0/779=38, 4.6=38...(8) HB3 GLU 37 + H PHE 38 OK 89 100 100 89 2.8-3.8 3.0/779=38, 4.6=38...(7) HB3 LYS 34 - H PHE 38 far 0 85 0 - 4.4-5.0 HB2 PRO 33 - H PHE 38 far 0 65 0 - 7.9-9.0 Violated in 1 structures by 0.01 A. Peak 6240 from nnoeabs.peaks (2.01, 7.87, 118.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLU 37 + H PHE 38 OK 91 100 100 91 2.4-3.9 3.0/779=38, 4.6=38...(8) * HB3 GLU 37 + H PHE 38 OK 89 100 100 89 2.8-3.8 3.0/779=38, 4.6=38...(7) HB3 LYS 34 - H PHE 38 far 0 78 0 - 4.4-5.0 Violated in 1 structures by 0.01 A. Peak 6241 from nnoeabs.peaks (2.23, 7.87, 118.84 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + H PHE 38 OK 100 100 100 100 2.3-4.7 779=100, 1.8/786=74...(8) Violated in 19 structures by 0.24 A. Peak 6242 from nnoeabs.peaks (2.38, 7.87, 118.84 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + H PHE 38 OK 100 100 100 100 2.5-4.9 786=100, 1.8/779=84...(7) Violated in 19 structures by 0.27 A. Peak 6243 from nnoeabs.peaks (4.17, 7.87, 118.84 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 38 + H PHE 38 OK 100 100 100 100 2.7-2.8 2.9=100 HA PHE 67 - H PHE 38 far 0 71 0 - 6.6-7.8 HB2 SER 44 - H PHE 38 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 6244 from nnoeabs.peaks (2.73, 7.87, 118.84 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 38 + H PHE 38 OK 100 100 100 100 2.1-3.3 3.2=100 HB3 ASP 40 - H PHE 38 far 0 71 0 - 5.1-5.9 HB3 TYR 70 - H PHE 38 far 0 100 0 - 8.9-10.5 Violated in 2 structures by 0.00 A. Peak 6245 from nnoeabs.peaks (3.32, 7.87, 118.84 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + H PHE 38 OK 100 100 100 100 2.1-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 6246 from nnoeabs.peaks (6.97, 7.87, 118.84 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.92: * QD PHE 38 + H PHE 38 OK 92 100 100 93 3.4-4.2 4.3=60, 6260/6249=51...(8) QE PHE 43 - H PHE 38 far 0 60 0 - 7.4-8.6 Violated in 15 structures by 0.28 A. Peak 6247 from nnoeabs.peaks (6.28, 7.87, 118.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + H PHE 38 OK 100 100 100 100 5.5-6.2 6.3=100 Violated in 0 structures by 0.00 A. Peak 6249 from nnoeabs.peaks (8.27, 7.87, 118.84 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 39 + H PHE 38 OK 98 100 100 98 2.6-2.9 6256=65, 6258/3.2=40...(12) H ASP 32 - H PHE 38 far 0 97 0 - 7.9-8.9 H VAL 71 - H PHE 38 far 0 68 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (8.57, 7.87, 118.84 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + H PHE 38 OK 100 100 100 100 4.3-4.6 6269/6249=85...(17) Violated in 0 structures by 0.00 A. Peak 6251 from nnoeabs.peaks (8.27, 8.27, 119.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + H LEU 39 OK 100 100 - 100 Peak 6252 from nnoeabs.peaks (2.06, 8.27, 119.51 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H LEU 39 OK 100 100 100 100 3.4-4.0 6234/6249=57...(25) HB3 LYS 34 - H LEU 39 far 0 68 0 - 6.7-7.2 HB2 LEU 26 - H LEU 39 far 0 92 0 - 6.8-9.1 HB2 PRO 33 - H LEU 39 far 0 87 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6253 from nnoeabs.peaks (3.87, 8.27, 119.51 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 36 + H LEU 39 OK 100 100 100 100 3.7-4.1 658=75, 8104/6267=61...(14) HA MET 68 - H LEU 39 far 0 65 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6254 from nnoeabs.peaks (7.21, 8.27, 119.51 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 37 + H LEU 39 OK 100 100 100 100 3.8-4.1 6232=82, 6231/6249=80...(10) H LYS 36 + H LEU 39 OK 65 65 100 99 4.5-4.9 2.8/6253=64, 3.6/6252=56...(16) QD TYR 27 - H LEU 39 far 0 93 0 - 5.8-8.3 QD PHE 45 - H LEU 39 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 6256 from nnoeabs.peaks (7.87, 8.27, 119.51 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + H LEU 39 OK 100 100 100 100 2.6-2.9 6249=100, 3.2/6258=53...(12) Violated in 0 structures by 0.00 A. Peak 6257 from nnoeabs.peaks (4.17, 8.27, 119.51 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 38 + H LEU 39 OK 100 100 100 100 3.5-3.6 3.6=100 HA PHE 67 - H LEU 39 far 0 71 0 - 5.3-6.4 HA PHE 43 - H LEU 39 far 0 60 0 - 8.5-9.0 HB2 SER 44 - H LEU 39 far 0 98 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6258 from nnoeabs.peaks (2.73, 8.27, 119.51 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 38 + H LEU 39 OK 100 100 100 100 2.7-4.2 4.4=72, 1.8/6259=69...(11) HB3 ASP 40 - H LEU 39 poor 14 71 20 - 4.7-5.3 HB3 TYR 70 - H LEU 39 far 0 100 0 - 7.7-9.1 HB3 PHE 43 - H LEU 39 far 0 89 0 - 8.7-9.4 Violated in 16 structures by 0.09 A. Peak 6259 from nnoeabs.peaks (3.32, 8.27, 119.51 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + H LEU 39 OK 100 100 100 100 2.5-4.1 4.4=84, 1.8/6258=82...(9) Violated in 0 structures by 0.00 A. Peak 6260 from nnoeabs.peaks (6.97, 8.27, 119.51 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 38 + H LEU 39 OK 99 100 100 99 2.4-3.8 2.6/6258=57...(14) QE PHE 43 - H LEU 39 far 0 60 0 - 5.2-6.2 QD PHE 23 - H LEU 39 far 0 60 0 - 8.0-13.5 Violated in 2 structures by 0.01 A. Peak 6263 from nnoeabs.peaks (3.14, 8.27, 119.51 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + H LEU 39 OK 100 100 100 100 2.8-2.8 2.9=100 HB2 TYR 70 - H LEU 39 far 0 99 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 6264 from nnoeabs.peaks (0.98, 8.27, 119.51 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + H LEU 39 OK 100 100 100 100 2.3-3.6 3.3=100 HG3 ARG 35 - H LEU 39 poor 17 83 25 80 4.3-7.0 3.9/6252=40, 855/6267=14...(16) QD1 LEU 29 - H LEU 39 far 0 85 0 - 5.1-8.6 QD2 LEU 116 - H LEU 39 far 0 63 0 - 5.6-7.0 QD1 LEU 116 - H LEU 39 far 0 98 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 6265 from nnoeabs.peaks (1.38, 8.27, 119.51 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 39 + H LEU 39 OK 100 100 100 100 2.3-3.6 3.3=100 HB2 ARG 35 - H LEU 39 far 0 63 0 - 5.5-6.1 HG LEU 116 - H LEU 39 far 0 68 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 6266 from nnoeabs.peaks (1.77, 8.27, 119.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 39 + H LEU 39 OK 99 100 100 99 2.4-2.7 2.1/6268=67, 2.1/6267=66...(10) HB3 ARG 35 - H LEU 39 far 0 100 0 - 4.8-6.3 HD2 LYS 34 - H LEU 39 far 0 83 0 - 8.3-10.1 HD3 LYS 34 - H LEU 39 far 0 83 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 6267 from nnoeabs.peaks (0.02, 8.27, 119.51 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + H LEU 39 OK 100 100 100 100 3.5-3.8 2.1/6266=70, 2.1/6268=69...(15) Violated in 7 structures by 0.02 A. Peak 6268 from nnoeabs.peaks (0.67, 8.27, 119.51 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + H LEU 39 OK 100 100 100 100 3.3-3.8 861=86, 2.1/6266=69...(12) QD2 LEU 66 - H LEU 39 far 0 100 0 - 5.9-8.0 HB3 LEU 116 - H LEU 39 far 0 97 0 - 8.8-11.1 Violated in 9 structures by 0.03 A. Peak 6269 from nnoeabs.peaks (8.57, 8.27, 119.51 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: * H ASP 40 + H LEU 39 OK 99 100 100 99 2.7-2.9 4.1=69, 6279/3.3=51...(13) Violated in 0 structures by 0.00 A. Peak 6271 from nnoeabs.peaks (8.57, 8.57, 116.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ASP 40 + H ASP 40 OK 100 100 - 100 H LYS 85 + H LYS 85 OK 76 76 - 100 H LEU 72 + H LEU 72 OK 67 67 - 100 Peak 6272 from nnoeabs.peaks (3.87, 8.57, 116.81 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: * HA LYS 36 + H ASP 40 OK 100 100 100 100 3.2-3.6 6253/6269=87...(17) HA LEU 72 + H LEU 72 OK 50 50 100 100 2.8-2.8 2.9=100 HA MET 68 + H LEU 72 OK 37 37 100 100 3.5-4.1 4.6/8454=87...(14) HB2 SER 127 - H LYS 85 far 0 50 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 6273 from nnoeabs.peaks (4.02, 8.57, 116.81 ppm; 4.04 A): 3 out of 5 assignments used, quality = 1.00: * HA GLU 37 + H ASP 40 OK 98 100 100 98 3.7-4.2 756=54, 3.6/6250=39...(13) HA GLU 81 + H LYS 85 OK 83 84 100 99 3.1-4.4 6919/3.1=63, 756=46...(12) HA LEU 69 + H LEU 72 OK 43 44 100 97 3.7-4.0 4.9/9874=34, 3.6/6716=30...(16) HB2 SER 138 - H LYS 85 far 0 57 0 - 7.7-9.0 HB3 SER 138 - H LYS 85 far 0 57 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 6274 from nnoeabs.peaks (7.87, 8.57, 116.81 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: * H PHE 38 + H ASP 40 OK 100 100 100 100 4.3-4.6 6250=100, 6249/6269=98...(17) H ILE 83 + H LYS 85 OK 48 48 100 100 4.0-4.4 4.4/9982=68, 4.4/9980=66...(9) HD22 ASN 139 + H LYS 85 OK 29 57 75 68 5.6-7.3 9747/3.6=59, 1.7/8136=20 H ALA 135 - H LYS 85 far 0 63 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6275 from nnoeabs.peaks (4.17, 8.57, 116.81 ppm; 4.79 A): 2 out of 11 assignments used, quality = 1.00: * HA PHE 38 + H ASP 40 OK 100 100 100 100 4.8-5.2 3.6/6269=76...(13) HG1 THR 74 + H LEU 72 OK 68 68 100 100 4.4-5.0 8503/3.6=77, 8572/3.0=76...(13) HB2 SER 44 - H ASP 40 far 0 98 0 - 6.7-7.8 HA PHE 67 - H LEU 72 far 0 41 0 - 6.8-7.2 HA PHE 43 - H ASP 40 far 0 60 0 - 7.3-7.8 HA TRP 88 - H LYS 85 far 0 84 0 - 7.6-8.5 HA PHE 67 - H ASP 40 far 0 71 0 - 7.7-8.7 HB3 SER 44 - H ASP 40 far 0 98 0 - 8.2-9.1 HA LYS 76 - H LEU 72 far 0 54 0 - 8.3-8.7 HA LYS 76 - H LYS 85 far 0 68 0 - 8.5-9.5 HA TRP 88 - H LEU 72 far 0 68 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 6276 from nnoeabs.peaks (8.27, 8.57, 116.81 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 39 + H ASP 40 OK 100 100 100 100 2.7-2.9 6269=100, 3.3/6279=54...(13) H VAL 71 + H LEU 72 OK 39 39 100 100 2.7-2.9 3.4=100 H ASP 32 - H ASP 40 far 0 97 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 6277 from nnoeabs.peaks (3.14, 8.57, 116.81 ppm; 6.37 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 39 + H ASP 40 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 80 + H LYS 85 OK 81 81 100 100 6.3-6.9 6918/3.1=96, ~9964=63...(6) HB2 TYR 70 + H LEU 72 OK 66 66 100 100 5.5-6.6 8501/3.6=99, 6724/3.4=96...(8) HA LEU 79 - H LYS 85 far 0 67 0 - 7.7-8.1 HA LEU 79 - H LEU 72 far 0 53 0 - 8.7-9.2 HB2 TYR 70 - H ASP 40 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 6278 from nnoeabs.peaks (0.98, 8.57, 116.81 ppm; 4.90 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 39 + H ASP 40 OK 100 100 100 100 2.2-3.3 4.3=100 HG3 ARG 35 - H ASP 40 far 8 83 10 - 5.5-8.6 QD1 LEU 116 - H LEU 72 far 0 64 0 - 5.9-7.3 QD1 LEU 29 - H ASP 40 far 0 85 0 - 6.5-9.4 QD2 LEU 69 - H LEU 72 far 0 34 0 - 6.7-7.0 QD2 LEU 116 - H ASP 40 far 0 63 0 - 6.8-7.8 QD2 LEU 116 - H LEU 72 far 0 36 0 - 7.1-8.9 QD1 LEU 29 - H LEU 72 far 0 51 0 - 7.2-9.2 HG12 ILE 136 - H LYS 85 far 0 78 0 - 8.5-10.3 QD1 LEU 116 - H ASP 40 far 0 98 0 - 9.0-9.7 HG3 ARG 35 - H LEU 72 far 0 50 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 6279 from nnoeabs.peaks (1.38, 8.57, 116.81 ppm; 3.68 A): 1 out of 10 assignments used, quality = 0.97: * HB3 LEU 39 + H ASP 40 OK 97 100 100 97 2.2-3.3 4.3=63, 3.3/6269=52...(12) HG2 LYS 86 - H LYS 85 far 7 73 10 - 4.0-6.4 HB VAL 82 - H LYS 85 far 0 82 0 - 5.5-6.1 HB2 LEU 69 - H LEU 72 far 0 66 0 - 5.8-6.2 HB2 ARG 35 - H ASP 40 far 0 63 0 - 6.8-8.0 HB VAL 82 - H LEU 72 far 0 67 0 - 8.9-9.3 HB2 ARG 109 - H LYS 85 far 0 83 0 - 9.2-11.6 HB2 ARG 35 - H LEU 72 far 0 36 0 - 9.4-13.6 HG LEU 116 - H LEU 72 far 0 39 0 - 9.4-11.1 HG LEU 116 - H ASP 40 far 0 68 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6280 from nnoeabs.peaks (1.77, 8.57, 116.81 ppm; 3.66 A): 2 out of 6 assignments used, quality = 0.99: * HG LEU 39 + H ASP 40 OK 98 100 100 98 4.3-4.5 2.1/6282=59, 3.0/6279=55...(10) HG LEU 72 + H LEU 72 OK 61 61 100 100 2.3-4.2 2.1/2141=78, 2.1/2149=74...(42) HD3 LYS 86 - H LYS 85 far 5 46 10 - 4.2-6.5 HB ILE 83 - H LYS 85 far 0 63 0 - 4.9-5.3 HG LEU 95 - H LEU 72 far 0 59 0 - 5.0-7.7 HB3 ARG 35 - H ASP 40 far 0 100 0 - 6.4-8.0 Violated in 17 structures by 0.08 A. Peak 6281 from nnoeabs.peaks (0.02, 8.57, 116.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 39 + H ASP 40 OK 100 100 100 100 4.1-4.4 2.1/6282=95, 860=94...(14) QD1 LEU 39 - H LEU 72 far 0 68 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6282 from nnoeabs.peaks (0.67, 8.57, 116.81 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 39 + H ASP 40 OK 100 100 100 100 4.5-4.6 3.2/6279=63, 10755=63...(14) QD1 ILE 83 - H LYS 85 far 0 81 0 - 5.7-6.4 QD2 LEU 66 - H ASP 40 far 0 100 0 - 6.2-8.4 QD2 LEU 39 - H LEU 72 far 0 68 0 - 8.2-9.2 HB3 LEU 116 - H LEU 72 far 0 62 0 - 8.6-10.6 QD2 LEU 66 - H LEU 72 far 0 68 0 - 9.4-10.4 Violated in 20 structures by 0.48 A. Peak 6283 from nnoeabs.peaks (4.42, 8.57, 116.81 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 40 + H ASP 40 OK 100 100 100 100 2.8-2.8 2.9=100 HA ASN 84 + H LYS 85 OK 79 79 100 100 3.5-3.6 3.6=100 HA PRO 33 - H ASP 40 far 0 93 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 6284 from nnoeabs.peaks (2.83, 8.57, 116.81 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 40 + H ASP 40 OK 100 100 100 100 2.2-2.6 3.3=100 HB3 ASP 41 - H ASP 40 far 0 63 0 - 4.7-5.5 HB2 ASN 139 - H LYS 85 far 0 83 0 - 8.2-9.6 HB3 ASN 139 - H LYS 85 far 0 57 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 6285 from nnoeabs.peaks (2.75, 8.57, 116.81 ppm; 3.36 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ASP 40 + H ASP 40 OK 100 100 100 100 2.4-3.0 3.3=100 HB3 ASN 84 + H LYS 85 OK 44 48 100 92 2.5-3.6 1.8/2560=39, 4.7=38...(10) HB2 ASP 41 - H ASP 40 far 0 87 0 - 5.1-6.4 HB2 PHE 38 - H ASP 40 far 0 71 0 - 5.4-6.6 HE2 LYS 76 - H LEU 72 far 0 67 0 - 5.7-9.0 HB3 TYR 70 - H LEU 72 far 0 41 0 - 6.0-6.6 HE3 LYS 76 - H LEU 72 far 0 65 0 - 6.6-9.3 HB3 PHE 43 - H ASP 40 far 0 99 0 - 6.8-7.6 HE3 LYS 76 - H LYS 85 far 0 80 0 - 7.6-10.4 HE2 LYS 76 - H LYS 85 far 0 83 0 - 8.5-11.4 HB3 TYR 119 - H ASP 40 far 0 63 0 - 9.5-11.6 HB3 GLU 120 - H LEU 72 far 0 36 0 - 9.8-14.1 HB3 TYR 70 - H ASP 40 far 0 71 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6286 from nnoeabs.peaks (7.38, 8.57, 116.81 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 41 + H ASP 40 OK 100 100 100 100 2.8-3.0 6293=100, 6295/3.3=30...(9) QD PHE 43 + H ASP 40 OK 40 63 90 71 3.9-4.9 ~875=18, 873/2.9=17...(11) H GLY 77 - H LEU 72 far 0 53 0 - 7.9-8.2 H GLY 77 - H LYS 85 far 0 67 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6287 from nnoeabs.peaks (8.64, 8.57, 116.81 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 42 + H ASP 40 OK 100 100 100 100 3.9-4.2 6305=100, 6300/6293=90...(8) H LEU 69 + H LEU 72 OK 67 67 100 100 4.8-5.1 6720/6732=80...(15) Violated in 0 structures by 0.00 A. Peak 6288 from nnoeabs.peaks (7.38, 7.38, 121.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + H ASP 41 OK 100 100 - 100 Peak 6289 from nnoeabs.peaks (4.02, 7.38, 121.08 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.96: * HA GLU 37 + H ASP 41 OK 96 100 100 96 3.4-4.0 4.9/6290=60, 883/4.4=54...(6) Violated in 0 structures by 0.00 A. Peak 6290 from nnoeabs.peaks (4.17, 7.38, 121.08 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.98: * HA PHE 38 + H ASP 41 OK 98 100 100 98 3.7-4.1 795=89, 903/3.8=33...(8) HB2 SER 44 - H ASP 41 poor 20 98 20 - 4.9-5.7 HB3 SER 44 - H ASP 41 far 0 98 0 - 6.1-7.0 HA PHE 43 - H ASP 41 far 0 60 0 - 7.0-7.3 HA PHE 67 - H ASP 41 far 0 71 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 6292 from nnoeabs.peaks (3.14, 7.38, 121.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + H ASP 41 OK 100 100 100 100 4.3-4.9 3.6/6293=100...(4) Violated in 0 structures by 0.00 A. Peak 6293 from nnoeabs.peaks (8.57, 7.38, 121.08 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.93: * H ASP 40 + H ASP 41 OK 93 100 100 93 2.8-3.0 6286=67, 3.3/6295=29...(9) Violated in 0 structures by 0.00 A. Peak 6294 from nnoeabs.peaks (4.42, 7.38, 121.08 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 40 + H ASP 41 OK 100 100 100 100 3.5-3.6 3.6=100 HA PRO 33 - H ASP 41 far 0 93 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6295 from nnoeabs.peaks (2.83, 7.38, 121.08 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.95: * HB2 ASP 40 + H ASP 41 OK 88 100 100 88 3.5-3.8 4.4=61, 3.3/6293=55...(5) HB3 ASP 41 + H ASP 41 OK 60 63 100 96 2.2-2.9 3.8=92, 4.5/6300=38...(5) Violated in 0 structures by 0.00 A. Peak 6296 from nnoeabs.peaks (2.75, 7.38, 121.08 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.98: * HB3 ASP 40 + H ASP 41 OK 90 100 100 90 2.3-2.7 4.4=57, 3.3/6293=53...(7) HB2 ASP 41 + H ASP 41 OK 81 87 100 94 2.2-3.6 3.8=87, 4.5/6300=37...(5) HB2 PHE 38 - H ASP 41 far 0 71 0 - 5.8-6.2 HB3 PHE 43 - H ASP 41 far 0 99 0 - 7.0-7.5 HB3 TYR 119 - H ASP 41 far 0 63 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 6297 from nnoeabs.peaks (4.46, 7.38, 121.08 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H ASP 41 OK 100 100 100 100 2.8-2.8 2.9=100 HA SER 44 - H ASP 41 far 0 97 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 6298 from nnoeabs.peaks (2.77, 7.38, 121.08 ppm; 3.54 A): 3 out of 5 assignments used, quality = 0.99: * HB2 ASP 41 + H ASP 41 OK 91 100 100 91 2.2-3.6 3.8=81, 4.5/6300=35...(5) HB3 ASP 40 + H ASP 41 OK 76 87 100 87 2.3-2.7 4.4=53, 3.3/6293=50...(7) HB3 ASP 41 + H ASP 41 OK 59 65 100 90 2.2-2.9 3.8=81, 4.5/6300=35...(5) HB3 PHE 43 - H ASP 41 far 0 68 0 - 7.0-7.5 HB3 TYR 119 - H ASP 41 far 0 97 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (2.80, 7.38, 121.08 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.99: * HB3 ASP 41 + H ASP 41 OK 93 100 100 93 2.2-2.9 3.8=84, 4.5/6300=36...(5) HB2 ASP 41 + H ASP 41 OK 60 65 100 91 2.2-3.6 3.8=84, 4.5/6300=36...(5) HB2 ASP 40 + H ASP 41 OK 53 63 100 84 3.5-3.8 4.4=55, 3.3/6293=52...(5) HB3 TYR 119 - H ASP 41 far 0 89 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 6300 from nnoeabs.peaks (8.64, 7.38, 121.08 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 42 + H ASP 41 OK 98 100 100 98 2.5-2.7 3.7=90, 6305/6293=26...(11) Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (8.76, 7.38, 121.08 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 43 + H ASP 41 OK 99 100 100 99 4.2-4.6 6324/6300=84, 6322=61...(9) Violated in 0 structures by 0.00 A. Peak 6302 from nnoeabs.peaks (8.64, 8.64, 121.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + H LEU 42 OK 100 100 - 100 Peak 6303 from nnoeabs.peaks (4.17, 8.64, 121.36 ppm; 5.86 A): 4 out of 6 assignments used, quality = 1.00: * HA PHE 38 + H LEU 42 OK 100 100 100 100 3.9-4.4 6290/6300=89...(8) HB2 SER 44 + H LEU 42 OK 98 98 100 100 5.0-5.5 9816/2.9=86, 3.9/6342=78...(7) HA PHE 43 + H LEU 42 OK 60 60 100 100 5.2-5.4 2.8/6324=98, 3.6/6342=82...(8) HB3 SER 44 + H LEU 42 OK 33 98 35 97 5.9-7.0 3.9/6342=78, ~9816=70...(4) HA PHE 67 - H LEU 42 far 0 71 0 - 7.7-9.2 HA GLU 120 - H LEU 42 far 0 99 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 6304 from nnoeabs.peaks (3.14, 8.64, 121.36 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 39 + H LEU 42 OK 99 100 100 99 3.4-3.6 3.6/6305=57, 10754=44...(13) HB2 TYR 70 - H LEU 42 far 0 99 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 6305 from nnoeabs.peaks (8.57, 8.64, 121.36 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + H LEU 42 OK 100 100 100 100 3.9-4.2 6293/6300=90...(8) Violated in 0 structures by 0.00 A. Peak 6306 from nnoeabs.peaks (4.42, 8.64, 121.36 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + H LEU 42 OK 100 100 100 100 4.0-4.3 3.6/6300=100...(5) Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (7.38, 8.64, 121.36 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 41 + H LEU 42 OK 100 100 100 100 2.5-2.7 3.7=100 QD PHE 43 - H LEU 42 poor 13 63 20 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 6308 from nnoeabs.peaks (4.46, 8.64, 121.36 ppm; 5.52 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H LEU 42 OK 100 100 100 100 3.5-3.5 3.6=100 HA SER 44 - H LEU 42 far 0 97 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 6309 from nnoeabs.peaks (2.77, 8.64, 121.36 ppm; 4.24 A): 3 out of 5 assignments used, quality = 1.00: * HB2 ASP 41 + H LEU 42 OK 95 100 100 95 3.6-4.0 4.5=85, 3.8/6300=61...(6) HB3 ASP 40 + H LEU 42 OK 74 87 100 85 4.6-4.9 4.4/6300=53, 3.3/6305=41...(8) HB3 ASP 41 + H LEU 42 OK 62 65 100 95 2.8-3.0 4.5=85, 3.8/6300=61...(6) HB3 PHE 43 - H LEU 42 far 0 68 0 - 6.0-6.3 HB3 TYR 119 - H LEU 42 far 0 97 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 6310 from nnoeabs.peaks (2.80, 8.64, 121.36 ppm; 4.50 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASP 41 + H LEU 42 OK 100 100 100 100 2.8-3.0 4.5=100 HB2 ASP 41 + H LEU 42 OK 65 65 100 100 3.6-4.0 4.5=100 HB2 ASP 40 - H LEU 42 far 3 63 5 - 5.3-5.6 HB3 TYR 119 - H LEU 42 far 0 89 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 6311 from nnoeabs.peaks (3.45, 8.64, 121.36 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H LEU 42 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 PHE 45 - H LEU 42 far 0 92 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 6312 from nnoeabs.peaks (-0.23, 8.64, 121.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + H LEU 42 OK 100 100 100 100 2.7-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 6313 from nnoeabs.peaks (0.87, 8.64, 121.36 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 42 + H LEU 42 OK 100 100 100 100 2.1-2.4 3.8=100 QG2 ILE 56 - H LEU 42 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 6314 from nnoeabs.peaks (0.81, 8.64, 121.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + H LEU 42 OK 100 100 100 100 3.9-4.4 934/3.8=83, 2.1/6316=78...(9) Violated in 0 structures by 0.00 A. Peak 6315 from nnoeabs.peaks (0.52, 8.64, 121.36 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + H LEU 42 OK 100 100 100 100 4.1-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 6316 from nnoeabs.peaks (0.31, 8.64, 121.36 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + H LEU 42 OK 100 100 100 100 3.9-4.2 2.1/6314=68, 5.1=60...(13) Violated in 0 structures by 0.00 A. Peak 6317 from nnoeabs.peaks (8.76, 8.64, 121.36 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H LEU 42 OK 100 100 100 100 2.5-2.8 6324=100, 6327/3.8=45...(15) Violated in 0 structures by 0.00 A. Peak 6319 from nnoeabs.peaks (8.76, 8.76, 116.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H PHE 43 OK 100 100 - 100 Peak 6320 from nnoeabs.peaks (3.14, 8.76, 116.67 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + H PHE 43 OK 100 100 100 100 3.9-4.6 6304/6324=88...(8) Violated in 0 structures by 0.00 A. Peak 6322 from nnoeabs.peaks (7.38, 8.76, 116.67 ppm; 5.22 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 41 + H PHE 43 OK 100 100 100 100 4.2-4.6 6301=93, 6300/6324=82...(9) QD PHE 43 + H PHE 43 OK 63 63 100 100 2.7-3.1 4.3=100 H ARG 49 - H PHE 43 far 0 99 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6323 from nnoeabs.peaks (4.46, 8.76, 116.67 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H PHE 43 OK 100 100 100 100 4.2-4.9 894/3.3=100, 3.6/6324=99...(7) HA SER 44 + H PHE 43 OK 96 97 100 99 5.1-5.4 3.6/6338=88, ~6353=41...(5) Violated in 0 structures by 0.00 A. Peak 6324 from nnoeabs.peaks (8.64, 8.76, 116.67 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + H PHE 43 OK 100 100 100 100 2.5-2.8 6317=99, 3.8/6327=45...(15) Violated in 0 structures by 0.00 A. Peak 6325 from nnoeabs.peaks (3.45, 8.76, 116.67 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H PHE 43 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 PHE 45 - H PHE 43 far 0 92 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (-0.23, 8.76, 116.67 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + H PHE 43 OK 100 100 100 100 3.8-4.2 4.5=94, 1.8/6327=82...(16) Violated in 0 structures by 0.00 A. Peak 6327 from nnoeabs.peaks (0.87, 8.76, 116.67 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 42 + H PHE 43 OK 100 100 100 100 2.4-3.0 4.5=82, 1.8/6326=72...(16) QG2 ILE 56 - H PHE 43 far 0 100 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 6328 from nnoeabs.peaks (0.81, 8.76, 116.67 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + H PHE 43 OK 100 100 100 100 2.6-3.6 2.1/6329=79, 2.1/6330=79...(9) Violated in 0 structures by 0.00 A. Peak 6329 from nnoeabs.peaks (0.52, 8.76, 116.67 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + H PHE 43 OK 100 100 100 100 3.8-4.3 2.1/6330=74, 947/3.6=72...(15) Violated in 0 structures by 0.00 A. Peak 6330 from nnoeabs.peaks (0.31, 8.76, 116.67 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + H PHE 43 OK 100 100 100 100 3.4-4.4 2.1/6329=74, 2.1/6328=69...(15) Violated in 1 structures by 0.00 A. Peak 6331 from nnoeabs.peaks (4.20, 8.76, 116.67 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 43 + H PHE 43 OK 100 100 100 100 2.8-2.9 2.8=100 HA PHE 38 - H PHE 43 far 0 60 0 - 6.5-6.9 HA PHE 45 - H PHE 43 far 0 83 0 - 6.7-7.0 HA PHE 67 - H PHE 43 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 6332 from nnoeabs.peaks (2.69, 8.76, 116.67 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + H PHE 43 OK 100 100 100 100 2.3-2.8 3.8=100 HB3 TYR 115 - H PHE 43 far 0 100 0 - 5.2-8.0 Violated in 0 structures by 0.00 A. Peak 6333 from nnoeabs.peaks (2.74, 8.76, 116.67 ppm; 4.23 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PHE 43 + H PHE 43 OK 100 100 100 100 3.5-3.6 3.8=100 HB3 MET 46 - H PHE 43 far 0 71 0 - 5.3-7.0 HB3 ASP 40 - H PHE 43 far 0 99 0 - 5.4-5.9 HB2 ASP 41 - H PHE 43 far 0 68 0 - 5.6-6.3 HB2 PHE 38 - H PHE 43 far 0 89 0 - 8.0-8.8 HB2 ASN 54 - H PHE 43 far 0 100 0 - 8.6-13.8 HB3 TYR 70 - H PHE 43 far 0 89 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 6334 from nnoeabs.peaks (7.35, 8.76, 116.67 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 43 + H PHE 43 OK 100 100 100 100 2.7-3.1 4.3=100 H ASP 41 + H PHE 43 OK 65 65 100 99 4.2-4.6 3.7/6324=86, 6301=52...(9) Violated in 0 structures by 0.00 A. Peak 6337 from nnoeabs.peaks (7.82, 8.76, 116.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + H PHE 43 OK 100 100 100 100 2.5-2.8 3.3=100 H ARG 55 - H PHE 43 far 0 73 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 6338 from nnoeabs.peaks (8.80, 8.76, 116.67 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H PHE 43 OK 100 100 100 100 3.8-4.4 6359=100, 917/3.6=62...(16) Violated in 0 structures by 0.00 A. Peak 6339 from nnoeabs.peaks (7.82, 7.82, 115.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H SER 44 OK 100 100 - 100 Peak 6340 from nnoeabs.peaks (4.42, 7.82, 115.84 ppm; 6.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + H SER 44 OK 100 100 100 100 4.1-4.6 4.9/894=83, 875/4.5=75...(8) Violated in 0 structures by 0.00 A. Peak 6341 from nnoeabs.peaks (4.46, 7.82, 115.84 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: HA SER 44 + H SER 44 OK 97 97 100 100 2.8-2.9 2.9=100 * HA ASP 41 + H SER 44 OK 97 100 100 97 3.3-3.7 894=79, 3.6/6342=37...(13) Violated in 0 structures by 0.00 A. Peak 6342 from nnoeabs.peaks (8.64, 7.82, 115.84 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 42 + H SER 44 OK 99 100 100 99 3.9-4.3 6324/3.3=76, 3.6/894=69...(13) Violated in 0 structures by 0.00 A. Peak 6343 from nnoeabs.peaks (3.45, 7.82, 115.84 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H SER 44 OK 100 100 100 100 4.2-4.8 2.9/6342=72, 917/3.2=55...(10) HB3 PHE 45 + H SER 44 OK 90 92 100 97 5.0-5.7 1.8/11210=75...(8) Violated in 0 structures by 0.00 A. Peak 6344 from nnoeabs.peaks (8.76, 7.82, 115.84 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H SER 44 OK 100 100 100 100 2.5-2.8 3.3=100 Violated in 0 structures by 0.00 A. Peak 6345 from nnoeabs.peaks (4.20, 7.82, 115.84 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 43 + H SER 44 OK 100 100 100 100 3.5-3.6 3.6=100 HA PHE 45 - H SER 44 far 0 83 0 - 5.1-5.4 HA PHE 38 - H SER 44 far 0 60 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 6346 from nnoeabs.peaks (2.69, 7.82, 115.84 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + H SER 44 OK 100 100 100 100 2.3-2.8 4.5=100 HB3 TYR 115 - H SER 44 far 0 100 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (2.74, 7.82, 115.84 ppm; 4.88 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PHE 43 + H SER 44 OK 100 100 100 100 3.3-3.9 4.5=100 HB2 ASP 41 + H SER 44 OK 43 68 65 96 5.3-6.0 3.0/894=79, 4.5/6342=52...(9) HB3 ASP 40 + H SER 44 OK 38 99 50 77 5.6-6.1 3.0/6340=41, 4.4/6348=15...(9) HB3 MET 46 - H SER 44 far 7 71 10 - 5.7-7.1 HB2 ASN 54 - H SER 44 far 0 100 0 - 8.3-14.1 HB2 PHE 38 - H SER 44 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6348 from nnoeabs.peaks (7.35, 7.82, 115.84 ppm; 6.12 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 43 + H SER 44 OK 100 100 100 100 3.8-4.5 5.0=100 H ASP 41 + H SER 44 OK 65 65 100 100 4.8-5.0 2.9/894=98, 3.7/6342=85...(12) Violated in 0 structures by 0.00 A. Peak 6351 from nnoeabs.peaks (4.47, 7.82, 115.84 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 44 + H SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 41 + H SER 44 OK 94 97 100 96 3.3-3.7 894=75, 3.6/6342=36...(13) HA ASP 13 - H SER 44 far 0 76 0 - 9.2-28.8 Violated in 0 structures by 0.00 A. Peak 6352 from nnoeabs.peaks (4.16, 7.82, 115.84 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: * HB2 SER 44 + H SER 44 OK 93 100 100 93 2.1-2.8 3.9=61, 1.8/1000=33...(16) HB3 SER 44 + H SER 44 OK 91 100 100 91 3.1-3.6 3.9=61, 1.8/1006=34...(12) HA PHE 38 - H SER 44 far 0 98 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 6353 from nnoeabs.peaks (4.16, 7.82, 115.84 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: HB2 SER 44 + H SER 44 OK 93 100 100 93 2.1-2.8 3.9=61, 1.8/1000=33...(16) * HB3 SER 44 + H SER 44 OK 91 100 100 91 3.1-3.6 3.9=61, 1.8/1006=34...(12) HA PHE 38 - H SER 44 far 0 98 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 6354 from nnoeabs.peaks (8.80, 7.82, 115.84 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H SER 44 OK 100 100 100 100 2.4-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 6355 from nnoeabs.peaks (8.54, 7.82, 115.84 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.98: * H MET 46 + H SER 44 OK 98 100 100 98 3.9-4.6 4.4/11210=44, ~6395=39...(13) H LYS 48 - H SER 44 far 0 57 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 6356 from nnoeabs.peaks (8.80, 8.80, 124.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H PHE 45 OK 100 100 - 100 Peak 6357 from nnoeabs.peaks (4.46, 8.80, 124.73 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: HA SER 44 + H PHE 45 OK 97 97 100 100 3.5-3.6 3.6=100 * HA ASP 41 + H PHE 45 OK 95 100 100 95 3.7-4.2 894/3.2=80, 895/4.6=32...(7) Violated in 0 structures by 0.00 A. Peak 6358 from nnoeabs.peaks (3.45, 8.80, 124.73 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H PHE 45 OK 97 100 100 97 3.3-3.8 918/3.5=50, 917=36...(11) HB3 PHE 45 + H PHE 45 OK 92 92 100 100 2.8-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 6359 from nnoeabs.peaks (8.76, 8.80, 124.73 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H PHE 45 OK 100 100 100 100 3.8-4.4 6338=100, 3.6/917=62...(16) Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (4.20, 8.80, 124.73 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.98: * HA PHE 43 + H PHE 45 OK 89 100 100 89 4.1-4.8 2.8/6338=42, 4.9/917=29...(10) HA PHE 45 + H PHE 45 OK 83 83 100 100 2.8-2.9 2.8=100 HA PHE 38 - H PHE 45 far 0 60 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 6361 from nnoeabs.peaks (7.82, 8.80, 124.73 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H PHE 45 OK 100 100 100 100 2.4-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 6362 from nnoeabs.peaks (4.47, 8.80, 124.73 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H PHE 45 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASP 41 + H PHE 45 OK 91 97 100 94 3.7-4.2 894/3.2=77, 895/4.6=31...(7) Violated in 0 structures by 0.00 A. Peak 6363 from nnoeabs.peaks (4.16, 8.80, 124.73 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 44 + H PHE 45 OK 98 100 100 98 2.4-3.5 4.6=69, 1.8/1004=40...(12) HB3 SER 44 + H PHE 45 OK 97 100 100 97 3.0-4.1 4.6=69, 1.8/1004=40...(11) HA PHE 38 - H PHE 45 far 0 98 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 6364 from nnoeabs.peaks (4.16, 8.80, 124.73 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 44 + H PHE 45 OK 98 100 100 98 2.4-3.5 4.6=69, 1.8/1004=40...(12) * HB3 SER 44 + H PHE 45 OK 97 100 100 97 3.0-4.1 4.6=69, 1.8/1004=40...(11) HA PHE 38 - H PHE 45 far 0 98 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 6365 from nnoeabs.peaks (4.22, 8.80, 124.73 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 HA PHE 43 + H PHE 45 OK 74 83 100 89 4.1-4.8 2.8/6338=42, 4.9/917=29...(10) Violated in 0 structures by 0.00 A. Peak 6366 from nnoeabs.peaks (3.51, 8.80, 124.73 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + H PHE 45 OK 100 100 100 100 2.1-2.3 3.5=100 HD3 PRO 52 - H PHE 45 far 0 78 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6367 from nnoeabs.peaks (3.46, 8.80, 124.73 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 45 + H PHE 45 OK 100 100 100 100 2.8-3.2 3.5=100 HA LEU 42 + H PHE 45 OK 91 93 100 97 3.3-3.8 918/3.5=46, 9816/4.6=35...(11) Violated in 0 structures by 0.00 A. Peak 6368 from nnoeabs.peaks (7.23, 8.80, 124.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.98: * QD PHE 45 + H PHE 45 OK 98 99 100 100 3.6-4.2 4.2=97, 6382/3.0=61...(11) Violated in 2 structures by 0.00 A. Peak 6371 from nnoeabs.peaks (8.54, 8.80, 124.73 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H MET 46 + H PHE 45 OK 100 100 100 100 2.4-3.0 3.0=100 H LYS 48 - H PHE 45 far 3 57 5 - 4.6-5.3 Violated in 0 structures by 0.00 A. Peak 6373 from nnoeabs.peaks (8.54, 8.54, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 46 + H MET 46 OK 100 100 - 100 Peak 6374 from nnoeabs.peaks (3.45, 8.54, 117.25 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + H MET 46 OK 97 100 100 97 3.7-4.2 947/10740=59, 918/4.4=55...(6) HB3 PHE 45 + H MET 46 OK 92 92 100 100 3.8-4.2 4.4=100 HB2 TYR 117 - H MET 46 far 0 100 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 6375 from nnoeabs.peaks (4.20, 8.54, 117.25 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 43 + H MET 46 OK 100 100 100 100 3.5-3.9 3.6/6355=59...(19) HA PHE 45 + H MET 46 OK 83 83 100 100 3.5-3.6 3.6=100 HA PHE 38 - H MET 46 far 0 60 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6377 from nnoeabs.peaks (4.47, 8.54, 117.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H MET 46 OK 100 100 100 100 4.3-5.1 6395/3.0=100...(9) HA ASP 41 + H MET 46 OK 91 97 100 93 6.1-6.7 894/6355=87, 6362/3.0=46 Violated in 0 structures by 0.00 A. Peak 6378 from nnoeabs.peaks (8.80, 8.54, 117.25 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6379 from nnoeabs.peaks (4.22, 8.54, 117.25 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H MET 46 OK 100 100 100 100 3.5-3.6 3.6=100 HA PHE 43 + H MET 46 OK 82 83 100 100 3.5-3.9 3.6/6355=58, 971/4.0=37...(19) Violated in 0 structures by 0.00 A. Peak 6380 from nnoeabs.peaks (3.51, 8.54, 117.25 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + H MET 46 OK 100 100 100 100 2.4-3.1 4.4=100 HD3 PRO 52 - H MET 46 far 0 78 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 6381 from nnoeabs.peaks (3.46, 8.54, 117.25 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + H MET 46 OK 100 100 100 100 3.8-4.2 4.4=100 HA LEU 42 + H MET 46 OK 89 93 100 95 3.7-4.2 947/10740=57, 918/4.4=51...(6) HB2 TYR 117 - H MET 46 far 0 97 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 6382 from nnoeabs.peaks (7.23, 8.54, 117.25 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: * QD PHE 45 + H MET 46 OK 96 99 100 97 2.3-3.6 4.8=61, 6368/3.0=58...(10) Violated in 0 structures by 0.00 A. Peak 6385 from nnoeabs.peaks (3.90, 8.54, 117.25 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + H MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6386 from nnoeabs.peaks (2.19, 8.54, 117.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + H MET 46 OK 100 100 100 100 2.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 6387 from nnoeabs.peaks (2.72, 8.54, 117.25 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 46 + H MET 46 OK 100 100 100 100 2.4-3.6 4.0=100 HB3 PHE 43 - H MET 46 far 0 71 0 - 5.4-6.0 HB3 TYR 115 - H MET 46 far 0 57 0 - 6.1-8.7 Violated in 0 structures by 0.00 A. Peak 6388 from nnoeabs.peaks (2.39, 8.54, 117.25 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + H MET 46 OK 100 100 100 100 2.3-3.6 1.8/9795=76, 3.3/1082=52...(21) QE MET 46 + H MET 46 OK 58 60 100 97 4.3-4.7 3.3/9795=55, 1082=40...(15) HB2 GLN 47 - H MET 46 far 0 57 0 - 4.9-6.1 HB3 PRO 118 - H MET 46 far 0 57 0 - 6.8-8.8 HG3 MET 11 - H MET 46 far 0 95 0 - 9.5-35.6 Violated in 0 structures by 0.00 A. Peak 6390 from nnoeabs.peaks (2.42, 8.54, 117.25 ppm; 4.32 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 46 + H MET 46 OK 100 100 100 100 4.3-4.7 1082=100, 1083/2.9=66...(15) HG2 MET 46 + H MET 46 OK 60 60 100 100 2.3-3.6 1.8/9795=87, 3.3/1082=62...(21) HG3 GLN 47 + H MET 46 OK 36 99 40 91 3.7-6.9 1119/3.0=33, ~1128=22...(18) HG2 GLN 47 - H MET 46 poor 20 99 20 - 3.6-6.9 HB3 PRO 118 - H MET 46 far 0 100 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 6391 from nnoeabs.peaks (7.99, 8.54, 117.25 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + H MET 46 OK 100 100 100 100 2.5-2.8 3.0=100 H THR 51 - H MET 46 far 0 76 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 6392 from nnoeabs.peaks (8.51, 8.54, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.57: H MET 46 + H MET 46 OK 57 57 - 100 Reference assignment not found: H LYS 48 - H MET 46 Peak 6393 from nnoeabs.peaks (7.99, 7.99, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 47 + H GLN 47 OK 100 100 - 100 Peak 6394 from nnoeabs.peaks (4.20, 7.99, 119.79 ppm; 5.69 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 43 + H GLN 47 OK 100 100 100 100 3.5-4.2 4.8/6395=73, 971/6400=69...(13) HA PHE 45 + H GLN 47 OK 82 83 100 99 4.2-5.0 2.8/6396=76, 4.9/6395=72...(11) Violated in 0 structures by 0.00 A. Peak 6395 from nnoeabs.peaks (4.47, 7.99, 119.79 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.98: * HA SER 44 + H GLN 47 OK 98 100 100 98 3.4-4.0 996=55, 6430/6434=43...(11) HA ASP 41 - H GLN 47 far 0 97 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 6396 from nnoeabs.peaks (8.80, 7.99, 119.79 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.96: * H PHE 45 + H GLN 47 OK 96 100 100 96 3.9-4.1 3.6/6395=85, ~6355=46...(5) Violated in 0 structures by 0.00 A. Peak 6397 from nnoeabs.peaks (4.22, 7.99, 119.79 ppm; 5.56 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H GLN 47 OK 100 100 100 100 4.2-5.0 6431/6434=81...(11) HA PHE 43 + H GLN 47 OK 82 83 100 99 3.5-4.2 4.8/6395=70, 971/6400=50...(13) Violated in 0 structures by 0.00 A. Peak 6398 from nnoeabs.peaks (8.54, 7.99, 119.79 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H MET 46 + H GLN 47 OK 100 100 100 100 2.5-2.8 3.0=100 H LYS 48 + H GLN 47 OK 49 57 100 86 2.8-3.0 4.6=44, 4.7/6407=19...(15) Violated in 0 structures by 0.00 A. Peak 6399 from nnoeabs.peaks (3.90, 7.99, 119.79 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + H GLN 47 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6400 from nnoeabs.peaks (2.19, 7.99, 119.79 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.98: * HB2 MET 46 + H GLN 47 OK 98 100 100 98 2.7-4.0 4.6=75, 3.0/6402=34...(16) Violated in 0 structures by 0.00 A. Peak 6401 from nnoeabs.peaks (2.72, 7.99, 119.79 ppm; 5.31 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + H GLN 47 OK 100 100 100 100 3.5-4.1 4.6=100 HB3 PHE 43 + H GLN 47 OK 64 71 100 90 4.6-5.3 3.0/6394=34, ~6375=24...(14) HB3 TYR 115 - H GLN 47 far 0 57 0 - 6.9-9.6 HB2 ASN 54 - H GLN 47 far 0 60 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 6402 from nnoeabs.peaks (2.39, 7.99, 119.79 ppm; 3.70 A): 3 out of 5 assignments used, quality = 0.99: * HG2 MET 46 + H GLN 47 OK 97 100 100 97 2.0-4.4 3.0/6400=48, 6388/3.0=33...(25) HB2 GLN 47 + H GLN 47 OK 55 57 100 96 2.5-3.5 4.0=81, 4.7/6434=37...(11) QE MET 46 + H GLN 47 OK 47 60 85 91 3.9-5.0 4.2/6400=36, 1082/3.0=23...(19) HG3 MET 11 - H GLN 47 far 0 95 0 - 7.2-35.3 HB3 PRO 118 - H GLN 47 far 0 57 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 6403 from nnoeabs.peaks (3.22, 7.99, 119.79 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 46 + H GLN 47 OK 100 100 100 100 1.8-4.4 3.0/6400=100...(24) HB3 TYR 117 - H GLN 47 far 0 100 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 6404 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.82 A): 4 out of 6 assignments used, quality = 1.00: * QE MET 46 + H GLN 47 OK 94 100 95 99 3.9-5.0 1082/3.0=52, 1083/3.6=46...(20) HG3 GLN 47 + H GLN 47 OK 87 99 100 89 2.1-4.3 4.9=48, 4.9/6434=37...(11) HG2 GLN 47 + H GLN 47 OK 87 99 100 88 2.1-4.5 4.9=48, 4.9/6434=37...(14) HG2 MET 46 + H GLN 47 OK 58 60 100 96 2.0-4.4 3.0/6400=51, ~9795=35...(25) HB3 PRO 118 - H GLN 47 far 0 100 0 - 8.4-10.1 HG2 MET 11 - H GLN 47 far 0 76 0 - 8.7-35.1 Violated in 0 structures by 0.00 A. Peak 6405 from nnoeabs.peaks (3.80, 7.99, 119.79 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + H GLN 47 OK 100 100 100 100 2.7-2.8 2.9=100 HA3 GLY 50 - H GLN 47 far 0 73 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 6406 from nnoeabs.peaks (2.36, 7.99, 119.79 ppm; 3.58 A): 3 out of 5 assignments used, quality = 0.99: * HB2 GLN 47 + H GLN 47 OK 96 100 100 96 2.5-3.5 4.0=74, 1108/6434=37...(10) HB3 GLN 47 + H GLN 47 OK 73 78 100 93 2.1-3.6 4.0=74, 4.7/6434=35...(8) HG2 MET 46 + H GLN 47 OK 53 57 100 92 2.0-4.4 3.0/6400=45, ~9795=30...(20) HG3 MET 11 - H GLN 47 far 0 89 0 - 7.2-35.3 HE2 LYS 123 - H GLN 47 far 0 99 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 6407 from nnoeabs.peaks (2.33, 7.99, 119.79 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.97: * HB3 GLN 47 + H GLN 47 OK 91 100 100 91 2.1-3.6 4.0=64, 4.7/6434=31...(8) HB2 GLN 47 + H GLN 47 OK 71 78 100 91 2.5-3.5 4.0=64, 4.7/6434=31...(9) HE2 LYS 123 - H GLN 47 far 0 90 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 6408 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: QE MET 46 + H GLN 47 OK 92 99 95 99 3.9-5.0 1082/3.0=50, 1083/3.6=44...(20) HG3 GLN 47 + H GLN 47 OK 88 100 100 88 2.1-4.3 4.9=47, 4.9/6434=36...(11) * HG2 GLN 47 + H GLN 47 OK 88 100 100 88 2.1-4.5 4.9=47, 4.9/6434=36...(14) HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.4-10.1 HG2 MET 11 - H GLN 47 far 0 92 0 - 8.7-35.1 Violated in 0 structures by 0.00 A. Peak 6409 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: QE MET 46 + H GLN 47 OK 92 99 95 99 3.9-5.0 1082/3.0=50, 1083/3.6=44...(20) * HG3 GLN 47 + H GLN 47 OK 88 100 100 88 2.1-4.3 4.9=47, 4.9/6434=36...(11) HG2 GLN 47 + H GLN 47 OK 88 100 100 88 2.1-4.5 4.9=47, 4.9/6434=36...(14) HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.4-10.1 HG2 MET 11 - H GLN 47 far 0 92 0 - 8.7-35.1 Violated in 0 structures by 0.00 A. Peak 6412 from nnoeabs.peaks (8.51, 7.99, 119.79 ppm; 3.34 A): 2 out of 2 assignments used, quality = 0.99: * H LYS 48 + H GLN 47 OK 98 100 100 98 2.8-3.0 6434=88, 1108/4.0=28...(14) H MET 46 + H GLN 47 OK 57 57 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6413 from nnoeabs.peaks (7.49, 7.49, 112.07 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE21 GLN 47 + HE21 GLN 47 OK 100 100 - 100 HE22 GLN 62 + HE22 GLN 62 OK 63 63 - 100 HE22 GLN 25 + HE22 GLN 25 OK 44 44 - 100 Peak 6415 from nnoeabs.peaks (3.80, 7.49, 112.07 ppm; 6.29 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 47 + HE21 GLN 47 OK 100 100 100 100 3.8-5.7 5.1=100 HA TYR 27 - HE22 GLN 25 far 7 49 15 - 6.4-9.9 HA3 GLY 50 - HE21 GLN 47 lone 1 73 30 4 6.0-10.1 10642/6604=2 HA LEU 66 - HE22 GLN 25 far 0 27 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 6416 from nnoeabs.peaks (2.36, 7.49, 112.07 ppm; 6.08 A): 3 out of 12 assignments used, quality = 1.00: * HB2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.0-4.4 4.6=100 HB3 GLN 47 + HE21 GLN 47 OK 78 78 100 100 2.8-4.6 4.6=100 HG2 GLN 25 + HE22 GLN 25 OK 24 24 100 100 2.1-4.1 3.5=100 HG2 MET 46 - HE21 GLN 47 poor 17 57 30 - 5.2-9.8 HG2 GLN 25 - HE22 GLN 62 poor 8 35 95 23 3.6-9.7 8361/8340=13...(3) HG3 MET 59 - HE22 GLN 62 poor 7 35 20 - 5.7-10.6 HG3 MET 11 - HE21 GLN 47 far 4 89 5 - 2.4-37.6 HG2 MET 59 - HE22 GLN 62 far 4 42 10 - 6.0-10.1 HB2 PRO 98 - HE22 GLN 62 far 3 64 5 - 6.1-10.9 HG3 MET 11 - HE22 GLN 62 far 3 56 5 - 6.9-24.4 HG2 MET 59 - HE22 GLN 25 far 0 30 0 - 7.3-13.7 HG3 MET 59 - HE22 GLN 25 far 0 24 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 6417 from nnoeabs.peaks (2.33, 7.49, 112.07 ppm; 6.45 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.8-4.6 4.6=100 HB2 GLN 47 + HE21 GLN 47 OK 78 78 100 100 2.0-4.4 4.6=100 HB2 PRO 98 - HE22 GLN 62 far 3 64 5 - 6.1-10.9 Violated in 0 structures by 0.00 A. Peak 6418 from nnoeabs.peaks (2.42, 7.49, 112.07 ppm; 3.76 A): 3 out of 11 assignments used, quality = 1.00: HG3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 * HG2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.1-4.1 3.5=100 HG3 GLN 25 - HE22 GLN 62 poor 15 44 35 - 3.9-10.7 HG2 MET 11 - HE21 GLN 47 far 5 92 5 - 4.1-37.1 HG3 GLU 28 - HE22 GLN 25 far 2 24 10 - 3.8-9.1 HG2 MET 11 - HE22 GLN 62 far 0 59 0 - 6.6-23.8 QE MET 46 - HE21 GLN 47 far 0 99 0 - 6.6-9.3 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 7.1-11.3 HG3 GLU 28 - HE22 GLN 62 far 0 35 0 - 8.3-12.6 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 6419 from nnoeabs.peaks (2.42, 7.49, 112.07 ppm; 3.76 A): 3 out of 11 assignments used, quality = 1.00: * HG3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HG2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-3.6 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.1-4.1 3.5=100 HG3 GLN 25 - HE22 GLN 62 poor 15 44 35 - 3.9-10.7 HG2 MET 11 - HE21 GLN 47 far 5 92 5 - 4.1-37.1 HG3 GLU 28 - HE22 GLN 25 far 2 24 10 - 3.8-9.1 HG2 MET 11 - HE22 GLN 62 far 0 59 0 - 6.6-23.8 QE MET 46 - HE21 GLN 47 far 0 99 0 - 6.6-9.3 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 7.1-11.3 HG3 GLU 28 - HE22 GLN 62 far 0 35 0 - 8.3-12.6 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 6421 from nnoeabs.peaks (6.88, 6.88, 112.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 47 + HE22 GLN 47 OK 100 100 - 100 HE21 GLN 25 + HE21 GLN 25 OK 53 53 - 100 Peak 6424 from nnoeabs.peaks (2.36, 6.88, 112.07 ppm; 6.44 A): 3 out of 7 assignments used, quality = 1.00: * HB2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.3-4.7 4.6=100 HB3 GLN 47 + HE22 GLN 47 OK 77 77 100 100 3.8-5.4 4.6=100 HG2 GLN 25 + HE21 GLN 25 OK 29 29 100 100 2.2-4.1 3.5=100 HG2 MET 46 - HE22 GLN 47 poor 11 56 20 - 6.9-10.6 HG3 MET 11 - HE22 GLN 47 far 4 88 5 - 3.0-37.2 HG2 MET 59 - HE21 GLN 25 far 2 35 5 - 7.0-14.2 HG3 MET 59 - HE21 GLN 25 far 1 29 5 - 7.1-14.5 Violated in 0 structures by 0.00 A. Peak 6426 from nnoeabs.peaks (2.42, 6.88, 112.07 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: HG3 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 * HG2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.4-4.1 3.5=100 HG2 MET 11 - HE22 GLN 47 far 5 91 5 - 4.4-36.7 HG3 GLU 28 - HE21 GLN 25 far 4 29 15 - 2.8-9.4 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.2-11.1 QE MET 46 - HE22 GLN 47 far 0 98 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 6427 from nnoeabs.peaks (2.42, 6.88, 112.07 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: * HG3 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HG2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.4-4.1 3.5=100 HG2 MET 11 - HE22 GLN 47 far 5 91 5 - 4.4-36.7 HG3 GLU 28 - HE21 GLN 25 far 4 29 15 - 2.8-9.4 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.2-11.1 QE MET 46 - HE22 GLN 47 far 0 98 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 6428 from nnoeabs.peaks (7.49, 6.88, 112.07 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 47 + HE22 GLN 47 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 25 + HE21 GLN 25 OK 50 50 100 100 1.7-1.7 1.7=100 HE22 GLN 62 - HE21 GLN 25 far 8 52 15 - 1.9-6.9 H TYR 70 - HE21 GLN 25 far 0 58 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (8.51, 8.51, 121.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + H LYS 48 OK 100 100 - 100 H LEU 108 + H LEU 108 OK 63 63 - 100 Peak 6430 from nnoeabs.peaks (4.47, 8.51, 121.41 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.98: * HA SER 44 + H LYS 48 OK 98 100 100 98 3.8-4.7 6395/6434=69...(7) HA SER 103 - H LEU 108 far 0 63 0 - 6.4-7.3 HA ASP 41 - H LYS 48 far 0 97 0 - 8.2-8.9 Violated in 2 structures by 0.00 A. Peak 6431 from nnoeabs.peaks (4.22, 8.51, 121.41 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.99: * HA PHE 45 + H LYS 48 OK 99 100 100 99 3.7-4.1 1020/3.8=65, 1019=55...(17) HA PHE 43 - H LYS 48 far 0 83 0 - 6.0-7.0 HB THR 92 - H LEU 108 far 0 36 0 - 6.5-8.2 HB THR 102 - H LEU 108 far 0 53 0 - 8.8-10.8 HA ILE 101 - H LEU 108 far 0 62 0 - 8.8-10.0 HA THR 102 - H LEU 108 far 0 63 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 6432 from nnoeabs.peaks (8.54, 8.51, 121.41 ppm; diagonal): 2 out of 2 assignments used, quality = 0.72: H LYS 48 + H LYS 48 OK 57 57 - 100 H LEU 108 + H LEU 108 OK 34 34 - 100 Reference assignment not found: H MET 46 - H LYS 48 Peak 6433 from nnoeabs.peaks (3.90, 8.51, 121.41 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 46 + H LYS 48 OK 100 100 100 100 3.9-4.6 3.6/6434=100...(16) HA TYR 112 + H LEU 108 OK 22 57 45 86 7.4-8.2 ~7353=71, 9302/3501=23...(5) HD3 PRO 98 - H LEU 108 far 0 63 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 6434 from nnoeabs.peaks (7.99, 8.51, 121.41 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.94: * H GLN 47 + H LYS 48 OK 94 100 100 94 2.8-3.0 6412=63, 4.0/1108=31...(12) H THR 51 - H LYS 48 far 0 76 0 - 4.7-5.3 H ALA 104 - H LEU 108 far 0 60 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 6435 from nnoeabs.peaks (3.80, 8.51, 121.41 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 47 + H LYS 48 OK 100 100 100 100 3.5-3.6 3.6=100 HA3 GLY 50 - H LYS 48 far 0 73 0 - 6.0-7.2 HA THR 110 - H LEU 108 far 0 51 0 - 6.9-7.4 HA LEU 66 - H LEU 108 far 0 34 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6436 from nnoeabs.peaks (2.36, 8.51, 121.41 ppm; 3.86 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLN 47 + H LYS 48 OK 98 100 100 98 3.9-4.2 1108=66, 4.0/6434=50...(10) HB3 GLN 47 + H LYS 48 OK 77 78 100 98 2.7-3.8 1.8/1108=59, 4.7=57...(10) HG2 MET 46 - H LYS 48 far 3 57 5 - 4.8-6.5 HG2 MET 59 - H LEU 108 far 2 37 5 - 4.8-8.0 HG3 MET 59 - H LEU 108 far 0 31 0 - 5.1-7.7 HB ILE 91 - H LEU 108 far 0 31 0 - 6.5-7.5 HG3 MET 11 - H LYS 48 far 0 89 0 - 7.5-38.2 HB2 PRO 98 - H LEU 108 far 0 57 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 6437 from nnoeabs.peaks (2.33, 8.51, 121.41 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 47 + H LYS 48 OK 99 100 100 99 2.7-3.8 1.8/1108=58, 4.7=56...(10) HB2 GLN 47 + H LYS 48 OK 76 78 100 97 3.9-4.2 4.7=56, 4.0/6434=49...(10) HB2 PRO 98 - H LEU 108 far 0 57 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 6438 from nnoeabs.peaks (2.42, 8.51, 121.41 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 47 + H LYS 48 OK 100 100 100 100 1.9-3.4 4.9=54, 3.0/1108=52...(20) * HG2 GLN 47 + H LYS 48 OK 99 100 100 99 2.0-4.0 4.9=54, 3.0/1108=52...(15) QE MET 46 - H LYS 48 far 0 99 0 - 5.9-7.0 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.7-10.5 HG2 MET 11 - H LYS 48 far 0 92 0 - 9.3-37.9 Violated in 0 structures by 0.00 A. Peak 6439 from nnoeabs.peaks (2.42, 8.51, 121.41 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 47 + H LYS 48 OK 100 100 100 100 1.9-3.4 4.9=54, 3.0/1108=52...(20) HG2 GLN 47 + H LYS 48 OK 99 100 100 99 2.0-4.0 4.9=54, 3.0/1108=52...(15) QE MET 46 - H LYS 48 far 0 99 0 - 5.9-7.0 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.7-10.5 HG2 MET 11 - H LYS 48 far 0 92 0 - 9.3-37.9 Violated in 0 structures by 0.00 A. Peak 6442 from nnoeabs.peaks (3.95, 8.51, 121.41 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 48 + H LYS 48 OK 100 100 100 100 2.8-2.9 3.0=100 HA PHE 106 - H LEU 108 far 0 62 0 - 4.3-5.0 HB3 SER 103 - H LEU 108 far 0 59 0 - 6.4-8.0 HA LYS 86 - H LEU 108 far 0 44 0 - 9.1-10.4 HA ALA 60 - H LEU 108 far 0 63 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 6443 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + H LYS 48 OK 99 100 100 99 3.4-3.6 3.8=56, 2.9/1183=46...(21) HB3 LYS 48 + H LYS 48 OK 99 99 100 100 2.1-2.6 3.8=56, 2.9/1183=46...(23) HB3 GLN 111 - H LEU 108 far 0 31 0 - 4.4-5.5 HG LEU 69 - H LEU 108 far 0 59 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 6444 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 48 + H LYS 48 OK 100 100 100 100 2.1-2.6 3.8=56, 2.9/1183=46...(23) HB2 LYS 48 + H LYS 48 OK 98 99 100 99 3.4-3.6 3.8=56, 2.9/1183=46...(21) HB3 GLN 111 - H LEU 108 far 0 41 0 - 4.4-5.5 HB ILE 101 - H LEU 108 far 0 36 0 - 6.3-8.5 HG LEU 69 - H LEU 108 far 0 53 0 - 6.5-7.3 HB3 LEU 69 - H LEU 108 far 0 29 0 - 8.6-9.3 HB3 ARG 89 - H LEU 108 far 0 37 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6445 from nnoeabs.peaks (1.45, 8.51, 121.41 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 48 + H LYS 48 OK 100 100 100 100 2.5-4.3 1172=100, 1.8/1183=86...(25) HG12 ILE 91 - H LEU 108 far 0 41 0 - 7.4-8.8 HB3 LYS 114 - H LEU 108 far 0 59 0 - 9.4-11.4 Violated in 14 structures by 0.12 A. Peak 6446 from nnoeabs.peaks (1.60, 8.51, 121.41 ppm; 3.45 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 48 + H LYS 48 OK 100 100 100 100 2.5-3.3 1183=97, 1.8/1172=65...(28) HG LEU 108 + H LEU 108 OK 61 61 100 100 1.8-2.6 2.1/3501=55, 2.1/3509=55...(20) HG3 ARG 49 + H LYS 48 OK 35 95 50 74 4.1-6.5 1274/6453=40, 3493=21...(12) HG3 ARG 109 - H LEU 108 far 2 41 5 - 3.6-7.3 HB2 LEU 97 - H LEU 108 far 0 62 0 - 6.3-8.6 HB3 LEU 64 - H LEU 108 far 0 53 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 6447 from nnoeabs.peaks (1.67, 8.51, 121.41 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.95: * HD2 LYS 48 + H LYS 48 OK 80 100 80 100 2.6-5.2 3.0/1183=68, 3.0/1172=64...(33) HD3 LYS 48 + H LYS 48 OK 74 99 75 100 3.6-5.2 3.0/1183=68, 3.0/1172=64...(30) HG LEU 97 - H LEU 108 far 0 48 0 - 6.3-8.3 HB2 PRO 57 - H LEU 108 far 0 51 0 - 6.7-9.7 HG13 ILE 136 - H LEU 108 far 0 56 0 - 8.2-10.8 HB2 LEU 95 - H LEU 108 far 0 63 0 - 8.8-12.7 HB2 LYS 114 - H LEU 108 far 0 53 0 - 9.1-11.1 HB2 ARG 145 - H LEU 108 far 0 63 0 - 9.8-26.0 Violated in 13 structures by 0.12 A. Peak 6448 from nnoeabs.peaks (1.67, 8.51, 121.41 ppm; 5.72 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 48 + H LYS 48 OK 100 100 100 100 3.6-5.2 3.0/1183=99, 3.0/1172=97...(31) HD2 LYS 48 + H LYS 48 OK 99 99 100 100 2.6-5.2 3.0/1183=99, 3.0/1172=97...(33) HG LEU 97 - H LEU 108 far 6 57 10 - 6.3-8.3 HB2 PRO 57 - H LEU 108 far 0 41 0 - 6.7-9.7 HG13 ILE 136 - H LEU 108 far 0 47 0 - 8.2-10.8 HB2 LEU 95 - H LEU 108 far 0 61 0 - 8.8-12.7 HB2 LYS 114 - H LEU 108 far 0 42 0 - 9.1-11.1 HB2 ARG 145 - H LEU 108 far 0 62 0 - 9.8-26.0 Violated in 0 structures by 0.00 A. Peak 6451 from nnoeabs.peaks (7.39, 8.51, 121.41 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + H LYS 48 OK 100 100 100 100 2.3-2.7 6453=100, 4.9/1183=29...(14) H LYS 114 - H LEU 108 far 0 63 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (7.39, 7.39, 115.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 49 + H ARG 49 OK 100 100 - 100 H LYS 114 + H LYS 114 OK 100 100 - 100 Peak 6453 from nnoeabs.peaks (8.51, 7.39, 115.67 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.96: * H LYS 48 + H ARG 49 OK 96 100 100 96 2.3-2.7 6451=78, 1183/4.9=23...(14) H MET 46 - H ARG 49 far 0 57 0 - 4.5-5.2 H GLN 111 - H LYS 114 far 0 80 0 - 4.7-5.0 H LEU 108 - H LYS 114 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6454 from nnoeabs.peaks (3.95, 7.39, 115.67 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 48 + H ARG 49 OK 100 100 100 100 3.4-3.5 3.6=100 HA PHE 106 - H LYS 114 far 0 99 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 6455 from nnoeabs.peaks (1.87, 7.39, 115.67 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.99: * HB2 LYS 48 + H ARG 49 OK 93 100 100 93 3.1-4.3 4.3=51, 3.8/6453=45...(12) HB3 LYS 48 + H ARG 49 OK 92 99 100 93 3.1-4.1 4.3=51, 3.8/6453=45...(12) HB3 GLN 111 - H LYS 114 far 0 59 0 - 5.3-6.1 HG LEU 69 - H LYS 114 far 0 97 0 - 7.9-9.3 Violated in 12 structures by 0.12 A. Peak 6456 from nnoeabs.peaks (1.87, 7.39, 115.67 ppm; 3.42 A): 2 out of 5 assignments used, quality = 0.99: * HB3 LYS 48 + H ARG 49 OK 93 100 100 93 3.1-4.1 4.3=51, 3.8/6453=45...(12) HB2 LYS 48 + H ARG 49 OK 93 99 100 93 3.1-4.3 4.3=51, 3.8/6453=45...(12) HB3 GLN 111 - H LYS 114 far 0 75 0 - 5.3-6.1 HG LEU 69 - H LYS 114 far 0 91 0 - 7.9-9.3 HB3 LEU 69 - H LYS 114 far 0 56 0 - 8.5-9.7 Violated in 12 structures by 0.12 A. Peak 6457 from nnoeabs.peaks (1.45, 7.39, 115.67 ppm; 3.25 A): 2 out of 4 assignments used, quality = 0.99: HB3 LYS 114 + H LYS 114 OK 97 97 100 100 2.2-3.6 3754=85, 1.8/7404=78...(17) * HG2 LYS 48 + H ARG 49 OK 56 100 60 93 2.2-5.3 1173/3.6=42...(11) HB3 LEU 66 - H LYS 114 far 0 100 0 - 8.9-10.9 HB3 LYS 114 - H ARG 49 far 0 98 0 - 10.0-13.6 Violated in 4 structures by 0.04 A. Peak 6458 from nnoeabs.peaks (1.60, 7.39, 115.67 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.98: HG3 ARG 49 + H ARG 49 OK 95 95 100 100 1.9-4.1 1274=75, 1.8/1265=65...(21) * HG3 LYS 48 + H ARG 49 OK 59 100 60 99 2.1-5.1 1183/6453=56...(16) HG3 ARG 109 - H LYS 114 far 0 75 0 - 6.4-9.9 HB2 LEU 79 - H LYS 114 far 0 99 0 - 7.7-9.6 HG LEU 108 - H LYS 114 far 0 99 0 - 9.7-10.6 HB3 LEU 64 - H LYS 114 far 0 91 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 6463 from nnoeabs.peaks (4.27, 7.39, 115.67 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 49 + H ARG 49 OK 100 100 100 100 2.8-2.9 2.9=100 HA2 GLY 50 - H ARG 49 far 0 97 0 - 4.9-5.3 HA PRO 118 - H ARG 49 far 0 99 0 - 9.3-10.4 HA PRO 118 - H LYS 114 far 0 98 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6464 from nnoeabs.peaks (1.74, 7.39, 115.67 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 49 + H ARG 49 OK 100 100 100 100 2.1-3.6 1.8/6465=68, 3.7=67...(18) HB3 ARG 109 - H LYS 114 far 0 84 0 - 6.5-8.6 HG LEU 66 - H LYS 114 far 0 88 0 - 8.7-10.1 Violated in 2 structures by 0.03 A. Peak 6465 from nnoeabs.peaks (1.34, 7.39, 115.67 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + H ARG 49 OK 100 100 100 100 2.3-3.6 1.8/6464=73, 3.7=72...(19) HB3 ARG 49 - H LYS 114 far 0 100 0 - 9.8-13.6 Violated in 18 structures by 0.19 A. Peak 6466 from nnoeabs.peaks (1.39, 7.39, 115.67 ppm; 3.44 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 49 + H ARG 49 OK 100 100 100 100 2.0-3.1 1265=67, 1.8/1274=59...(18) HD2 LYS 114 + H LYS 114 OK 24 80 30 100 2.8-5.5 1.8/7409=54, 3.6/7404=51...(30) HG LEU 116 - H LYS 114 far 0 89 0 - 5.4-6.5 HB2 ARG 109 - H LYS 114 far 0 99 0 - 7.1-8.8 HG LEU 132 - H LYS 114 far 0 97 0 - 8.1-9.7 HB2 LEU 69 - H LYS 114 far 0 100 0 - 8.8-10.1 HG2 ARG 49 - H LYS 114 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 6467 from nnoeabs.peaks (1.61, 7.39, 115.67 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + H ARG 49 OK 100 100 100 100 1.9-4.1 1274=89, 1.8/1265=69...(22) HG3 LYS 48 + H ARG 49 OK 56 95 60 99 2.1-5.1 1183/6453=54...(16) HB2 LEU 79 - H LYS 114 far 0 84 0 - 7.7-9.6 HG LEU 108 - H LYS 114 far 0 99 0 - 9.7-10.6 HB3 LEU 64 - H LYS 114 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 6468 from nnoeabs.peaks (2.07, 7.39, 115.67 ppm; 4.74 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 49 + H ARG 49 OK 100 100 100 100 4.2-5.2 10664=91, 3.0/1274=80...(18) HB2 PRO 52 - H ARG 49 far 0 90 0 - 5.9-7.1 HG2 PRO 118 - H ARG 49 far 0 90 0 - 6.5-8.3 HG2 PRO 118 - H LYS 114 far 0 89 0 - 7.4-9.6 HB VAL 53 - H LYS 114 far 0 65 0 - 8.6-11.2 HG2 GLU 122 - H ARG 49 far 0 99 0 - 8.6-11.4 HB VAL 53 - H ARG 49 far 0 65 0 - 9.0-10.5 HD2 ARG 49 - H LYS 114 far 0 100 0 - 9.3-14.3 Violated in 7 structures by 0.07 A. Peak 6469 from nnoeabs.peaks (3.08, 7.39, 115.67 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + H ARG 49 OK 100 100 100 100 3.9-4.9 1.8/6468=93, 3.0/1274=92...(19) HA TYR 119 - H ARG 49 far 0 100 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 6470 from nnoeabs.peaks (7.66, 7.39, 115.67 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + H ARG 49 OK 100 100 100 100 2.3-2.8 6472=100, 6484/8208=41...(14) Violated in 0 structures by 0.00 A. Peak 6471 from nnoeabs.peaks (7.66, 7.66, 106.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + H GLY 50 OK 100 100 - 100 Peak 6472 from nnoeabs.peaks (7.39, 7.66, 106.82 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + H GLY 50 OK 100 100 100 100 2.3-2.8 6470=91, 8208/6484=38...(14) Violated in 0 structures by 0.00 A. Peak 6473 from nnoeabs.peaks (4.27, 7.66, 106.82 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 49 + H GLY 50 OK 99 100 100 99 3.0-3.4 3.6=80, 2.9/6472=54...(9) HA2 GLY 50 + H GLY 50 OK 97 97 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6474 from nnoeabs.peaks (1.74, 7.66, 106.82 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + H GLY 50 OK 100 100 100 100 3.3-4.2 4.7=84, 6464/6472=79...(15) Violated in 0 structures by 0.00 A. Peak 6475 from nnoeabs.peaks (1.34, 7.66, 106.82 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + H GLY 50 OK 100 100 100 100 3.2-4.6 1264=90, 1.8/6474=80...(15) Violated in 8 structures by 0.02 A. Peak 6476 from nnoeabs.peaks (1.39, 7.66, 106.82 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + H GLY 50 OK 100 100 100 100 3.0-5.1 1265/6472=73...(13) Violated in 12 structures by 0.13 A. Peak 6477 from nnoeabs.peaks (1.61, 7.66, 106.82 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + H GLY 50 OK 100 100 100 100 3.8-5.1 1.8/6476=69...(13) HG3 LYS 48 + H GLY 50 OK 37 95 40 97 4.4-6.1 3.8/8187=57, 4.9/6472=50...(11) Violated in 8 structures by 0.03 A. Peak 6480 from nnoeabs.peaks (4.26, 7.66, 106.82 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 50 + H GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 HA ARG 49 + H GLY 50 OK 97 97 100 100 3.0-3.4 3.6=91, 2.9/6472=58...(9) Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (3.82, 7.66, 106.82 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 50 + H GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 HA GLN 47 + H GLY 50 OK 23 73 50 63 3.6-4.4 3.6/9805=21...(8) HD2 PRO 118 - H GLY 50 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (8.01, 7.66, 106.82 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + H GLY 50 OK 100 100 100 100 2.1-2.7 6484=100, 8208/6472=30...(14) H GLN 47 - H GLY 50 far 0 76 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (8.01, 8.01, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 51 + H THR 51 OK 100 100 - 100 Peak 6484 from nnoeabs.peaks (7.66, 8.01, 109.39 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + H THR 51 OK 100 100 100 100 2.1-2.7 6482=99, 6472/8208=30...(14) Violated in 0 structures by 0.00 A. Peak 6485 from nnoeabs.peaks (4.26, 8.01, 109.39 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 50 + H THR 51 OK 100 100 100 100 2.7-3.5 3.6=100 HA ARG 49 - H THR 51 far 10 97 10 - 4.3-5.3 HA PRO 118 - H THR 51 far 0 87 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 6486 from nnoeabs.peaks (3.82, 8.01, 109.39 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.99: * HA3 GLY 50 + H THR 51 OK 99 100 100 99 2.8-3.6 3.6=94, 2.9/6484=64...(6) HA GLN 47 + H THR 51 OK 53 73 100 72 2.3-3.6 10458/8218=24...(10) HD2 PRO 118 - H THR 51 far 0 99 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 6487 from nnoeabs.peaks (4.72, 8.01, 109.39 ppm; 5.91 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 51 + H THR 51 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 116 - H THR 51 far 0 99 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 6488 from nnoeabs.peaks (4.36, 8.01, 109.39 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + H THR 51 OK 100 100 100 100 3.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 6489 from nnoeabs.peaks (0.96, 8.01, 109.39 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.98: * QG2 THR 51 + H THR 51 OK 98 100 100 98 2.2-2.6 1317=57, 8192/6484=33...(18) Violated in 0 structures by 0.00 A. Peak 6490 from nnoeabs.peaks (8.69, 8.69, 121.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 53 + H VAL 53 OK 100 100 - 100 Peak 6491 from nnoeabs.peaks (4.10, 8.69, 121.53 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 52 + H VAL 53 OK 100 100 100 100 2.2-2.3 3.6=100 HA VAL 53 + H VAL 53 OK 87 87 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6492 from nnoeabs.peaks (2.05, 8.69, 121.53 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + H VAL 53 OK 100 100 100 100 3.7-4.5 3.9=100 HD2 ARG 49 - H VAL 53 far 0 90 0 - 7.5-11.5 Violated in 0 structures by 0.00 A. Peak 6493 from nnoeabs.peaks (1.94, 8.69, 121.53 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 52 + H VAL 53 OK 100 100 100 100 3.1-4.2 3.9=100 HG2 PRO 52 + H VAL 53 OK 92 100 100 92 4.9-5.8 ~9845=62, ~1325=26...(10) HB3 MET 11 - H VAL 53 far 0 71 0 - 7.7-30.9 HG2 PRO 12 - H VAL 53 far 0 97 0 - 9.0-30.1 HB ILE 56 - H VAL 53 far 0 87 0 - 9.5-11.4 HG3 PRO 12 - H VAL 53 far 0 93 0 - 9.9-31.5 Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (1.94, 8.69, 121.53 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 52 + H VAL 53 OK 100 100 100 100 3.1-4.2 3.9=100 * HG2 PRO 52 + H VAL 53 OK 92 100 100 92 4.9-5.8 ~9845=62, ~1325=26...(10) HB3 MET 11 - H VAL 53 far 0 73 0 - 7.7-30.9 HG2 PRO 12 - H VAL 53 far 0 96 0 - 9.0-30.1 HB ILE 56 - H VAL 53 far 0 89 0 - 9.5-11.4 HG3 PRO 12 - H VAL 53 far 0 92 0 - 9.9-31.5 Violated in 0 structures by 0.00 A. Peak 6498 from nnoeabs.peaks (4.08, 8.69, 121.53 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 53 + H VAL 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 52 + H VAL 53 OK 87 87 100 100 2.2-2.3 3.6=100 HD3 PRO 118 - H VAL 53 far 0 92 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 6499 from nnoeabs.peaks (2.10, 8.69, 121.53 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 53 + H VAL 53 OK 100 100 100 100 2.3-2.6 3.9=100 HD2 ARG 49 - H VAL 53 far 0 65 0 - 7.5-11.5 HG2 PRO 118 - H VAL 53 far 0 97 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 6500 from nnoeabs.peaks (0.91, 8.69, 121.53 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 53 + H VAL 53 OK 100 100 100 100 3.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 6501 from nnoeabs.peaks (1.05, 8.69, 121.53 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 53 + H VAL 53 OK 100 100 100 100 2.0-3.2 1396=100, 1397/3.0=54...(8) HG3 LYS 114 - H VAL 53 far 0 100 0 - 7.3-11.2 QD2 LEU 26 - H VAL 53 far 0 81 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 6506 from nnoeabs.peaks (8.66, 8.66, 123.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 56 + H ILE 56 OK 100 100 - 100 Peak 6507 from nnoeabs.peaks (4.69, 8.66, 123.65 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + H ILE 56 OK 100 100 100 100 2.1-2.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6508 from nnoeabs.peaks (1.77, 8.66, 123.65 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 55 + H ILE 56 OK 100 100 100 100 2.3-3.9 4.4=100 HG2 PRO 57 - H ILE 56 far 0 98 0 - 6.6-7.1 HB3 LYS 24 - H ILE 56 far 0 76 0 - 9.5-15.0 HB3 MET 59 - H ILE 56 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 6514 from nnoeabs.peaks (1.95, 8.66, 123.65 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 56 + H ILE 56 OK 100 100 100 100 2.1-3.0 4.0=100 HB3 PRO 52 - H ILE 56 far 0 87 0 - 9.3-11.7 HB3 MET 11 - H ILE 56 far 0 99 0 - 9.7-22.4 Violated in 0 structures by 0.00 A. Peak 6515 from nnoeabs.peaks (0.86, 8.66, 123.65 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 56 + H ILE 56 OK 100 100 100 100 3.5-4.0 4.0=100 QD1 LEU 64 - H ILE 56 far 0 99 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 6516 from nnoeabs.peaks (1.20, 8.66, 123.65 ppm; 6.60 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 56 + H ILE 56 OK 100 100 100 100 1.9-3.7 4.8=100 * HG12 ILE 56 + H ILE 56 OK 100 100 100 100 2.4-4.5 4.8=100 QD1 LEU 26 + H ILE 56 OK 65 78 95 87 5.2-7.8 10584/4.0=59...(7) QG2 THR 107 - H ILE 56 far 0 85 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 6517 from nnoeabs.peaks (1.20, 8.66, 123.65 ppm; 6.60 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 56 + H ILE 56 OK 100 100 100 100 1.9-3.7 4.8=100 HG12 ILE 56 + H ILE 56 OK 100 100 100 100 2.4-4.5 4.8=100 QD1 LEU 26 + H ILE 56 OK 68 81 95 88 5.2-7.8 10584/4.0=62...(7) QG2 THR 107 - H ILE 56 far 0 83 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 6518 from nnoeabs.peaks (0.60, 8.66, 123.65 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + H ILE 56 OK 100 100 100 100 1.9-4.4 5.0=100 QD1 LEU 66 + H ILE 56 OK 56 81 70 98 6.7-8.3 ~8400=80, ~8400=46...(7) QG2 ILE 58 + H ILE 56 OK 37 85 65 68 6.7-7.9 3.2/9825=56, 3.2/9825=25 Violated in 0 structures by 0.00 A. Peak 6519 from nnoeabs.peaks (8.03, 8.03, 120.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ILE 58 + H ILE 58 OK 100 100 - 100 H ARG 144 + H ARG 144 OK 97 97 - 100 Peak 6520 from nnoeabs.peaks (4.41, 8.03, 120.66 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 57 + H ILE 58 OK 100 100 100 100 2.2-2.4 3.6=100 HA ILE 58 + H ILE 58 OK 76 76 100 100 2.8-2.9 3.0=100 HB THR 18 - H ILE 58 far 0 68 0 - 7.5-18.0 Violated in 0 structures by 0.00 A. Peak 6521 from nnoeabs.peaks (1.65, 8.03, 120.66 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 57 + H ILE 58 OK 100 100 100 100 3.0-4.4 3.9=100 HB2 ARG 145 + H ARG 144 OK 79 80 100 99 6.4-6.9 ~10382=78, 4945/4.6=75...(4) HG2 ARG 140 - H ARG 144 far 5 97 5 - 6.5-12.4 HB3 LEU 26 - H ILE 58 far 0 93 0 - 8.8-12.4 HB2 LYS 114 - H ILE 58 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 6527 from nnoeabs.peaks (4.43, 8.03, 120.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 58 + H ILE 58 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 57 + H ILE 58 OK 76 76 100 100 2.2-2.4 3.6=100 HA ASP 137 - H ARG 144 far 3 53 5 - 7.5-13.2 Violated in 0 structures by 0.00 A. Peak 6528 from nnoeabs.peaks (1.70, 8.03, 120.66 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 58 + H ILE 58 OK 100 100 100 100 2.2-2.7 3.9=100 HB3 ARG 144 + H ARG 144 OK 56 56 100 100 2.3-3.9 4.0=95, 1.8/7878=87...(19) HG3 ARG 141 - H ARG 144 far 0 82 0 - 6.0-10.2 HG LEU 66 - H ILE 58 far 0 76 0 - 8.4-11.8 HG LEU 26 - H ILE 58 far 0 96 0 - 8.8-11.2 HG LEU 97 - H ILE 58 far 0 89 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 6529 from nnoeabs.peaks (0.58, 8.03, 120.66 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + H ILE 58 OK 100 100 100 100 3.6-3.9 4.0=100 QD1 ILE 58 + H ILE 58 OK 83 83 100 100 2.5-4.5 4.9=100 QD1 ILE 56 + H ILE 58 OK 70 85 100 83 5.6-7.7 ~11204=40, ~8270=35...(5) QD1 LEU 66 - H ILE 58 poor 12 100 60 20 6.3-8.4 8265/3.9=18 Violated in 0 structures by 0.00 A. Peak 6530 from nnoeabs.peaks (1.28, 8.03, 120.66 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 58 + H ILE 58 OK 100 100 100 100 2.1-4.0 4.5=100 HG13 ILE 58 + H ILE 58 OK 100 100 100 100 2.6-4.2 4.5=100 QG2 THR 102 - H ARG 144 far 4 84 5 - 7.7-13.9 HG2 LYS 61 - H ILE 58 far 0 83 0 - 8.7-10.6 HG3 LYS 61 - H ILE 58 far 0 68 0 - 8.8-10.7 QB ALA 104 - H ILE 58 far 0 100 0 - 9.6-12.1 HB3 LEU 97 - H ILE 58 far 0 63 0 - 9.7-13.7 QG2 THR 102 - H ILE 58 far 0 89 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 6531 from nnoeabs.peaks (1.29, 8.03, 120.66 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + H ILE 58 OK 100 100 100 100 2.6-4.2 4.5=100 HG12 ILE 58 + H ILE 58 OK 100 100 100 100 2.1-4.0 4.5=100 QG2 THR 102 - H ARG 144 far 4 74 5 - 7.7-13.9 HG2 LYS 61 - H ILE 58 far 0 71 0 - 8.7-10.6 QB ALA 104 - H ILE 58 far 0 98 0 - 9.6-12.1 QG2 THR 102 - H ILE 58 far 0 78 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 6532 from nnoeabs.peaks (0.56, 8.03, 120.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + H ILE 58 OK 100 100 100 100 2.5-4.5 4.9=100 QG2 ILE 58 + H ILE 58 OK 83 83 100 100 3.6-3.9 4.0=100 QD1 LEU 66 - H ILE 58 lone 1 87 60 2 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 6534 from nnoeabs.peaks (8.97, 8.97, 125.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H MET 59 OK 100 100 - 100 Peak 6536 from nnoeabs.peaks (4.43, 8.97, 125.89 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 58 + H MET 59 OK 100 100 100 100 2.2-2.2 1552=100, 1562/1568=53...(14) HA PRO 57 - H MET 59 far 0 76 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 6537 from nnoeabs.peaks (1.70, 8.97, 125.89 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + H MET 59 OK 100 100 100 100 3.9-4.6 4.4=100 HG LEU 97 - H MET 59 far 0 89 0 - 6.0-9.7 HB3 LEU 95 - H MET 59 far 0 100 0 - 7.0-10.7 HG LEU 66 - H MET 59 far 0 76 0 - 7.8-11.7 HG LEU 26 - H MET 59 far 0 96 0 - 8.2-9.8 Violated in 1 structures by 0.00 A. Peak 6538 from nnoeabs.peaks (0.58, 8.97, 125.89 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + H MET 59 OK 100 100 100 100 1.9-3.2 1568=100, 1562/1552=68...(15) QD1 ILE 58 + H MET 59 OK 83 83 100 100 3.4-4.3 1592=73, 3.1/1568=71...(19) QD1 LEU 66 - H MET 59 far 0 100 0 - 6.0-8.6 QD1 ILE 56 - H MET 59 far 0 85 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (1.28, 8.97, 125.89 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + H MET 59 OK 100 100 100 100 4.9-5.8 3.2/1568=100...(13) HG13 ILE 58 + H MET 59 OK 100 100 100 100 4.2-5.7 3.2/1568=100...(12) HG2 LYS 61 + H MET 59 OK 37 83 55 82 7.0-9.1 4.9/11695=61...(4) HG3 LYS 61 - H MET 59 poor 16 68 30 76 7.2-9.0 4.9/11695=61...(4) QB ALA 104 - H MET 59 far 15 100 15 - 7.4-9.4 HB3 LEU 97 - H MET 59 far 9 63 15 - 5.6-9.8 QG2 THR 102 - H MET 59 far 0 89 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 6540 from nnoeabs.peaks (1.29, 8.97, 125.89 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + H MET 59 OK 100 100 100 100 4.2-5.7 3.2/1568=100...(12) HG12 ILE 58 + H MET 59 OK 100 100 100 100 4.9-5.8 3.2/1568=100...(13) HG2 LYS 61 + H MET 59 OK 31 71 55 79 7.0-9.1 4.9/11695=61...(3) QB ALA 104 - H MET 59 far 15 98 15 - 7.4-9.4 QG2 THR 102 - H MET 59 far 0 78 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (0.56, 8.97, 125.89 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + H MET 59 OK 100 100 100 100 3.4-4.3 1592=95, 3.1/1568=70...(19) QG2 ILE 58 + H MET 59 OK 83 83 100 100 1.9-3.2 4.3=82, 3.2/1552=66...(15) QD1 LEU 66 - H MET 59 far 0 87 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (4.56, 8.97, 125.89 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + H MET 59 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 97 - H MET 59 far 0 99 0 - 5.8-8.1 HA PRO 98 - H MET 59 far 0 95 0 - 7.6-12.3 Violated in 0 structures by 0.00 A. Peak 6543 from nnoeabs.peaks (1.92, 8.97, 125.89 ppm; 4.69 A): 2 out of 7 assignments used, quality = 1.00: * HB2 MET 59 + H MET 59 OK 100 100 100 100 2.2-3.7 3.9=100 HB2 GLN 62 + H MET 59 OK 49 99 55 91 4.6-6.0 4.0/8296=55...(9) HB3 GLN 111 - H MET 59 far 0 81 0 - 7.2-8.6 HB ILE 101 - H MET 59 far 0 87 0 - 7.8-11.0 HG2 PRO 12 - H MET 59 far 0 99 0 - 8.6-19.2 HG3 PRO 12 - H MET 59 far 0 100 0 - 9.7-20.2 HB3 LEU 69 - H MET 59 far 0 93 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 6544 from nnoeabs.peaks (1.78, 8.97, 125.89 ppm; 4.70 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 59 + H MET 59 OK 100 100 100 100 2.3-3.7 3.9=100 HG2 PRO 57 - H MET 59 poor 19 99 40 47 5.1-7.8 8267/11022=30...(4) HB2 PRO 12 - H MET 59 far 0 87 0 - 7.4-21.7 HG LEU 95 - H MET 59 far 0 85 0 - 8.7-11.1 HB3 ARG 55 - H MET 59 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 6547 from nnoeabs.peaks (1.99, 8.97, 125.89 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * QE MET 59 + H MET 59 OK 100 100 100 100 4.1-5.9 6.2=100 HB VAL 63 + H MET 59 OK 100 100 100 100 4.7-5.7 8363/3.6=100...(8) HB2 GLN 111 + H MET 59 OK 30 99 50 62 6.7-8.3 11592/11022=43...(4) QE MET 11 - H MET 59 far 0 95 0 - 8.6-15.6 Violated in 0 structures by 0.00 A. Peak 6549 from nnoeabs.peaks (9.31, 9.31, 129.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + H ALA 60 OK 100 100 - 100 Peak 6551 from nnoeabs.peaks (4.56, 9.31, 129.85 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + H ALA 60 OK 100 100 100 100 2.1-2.2 3.6=100 HA LEU 97 - H ALA 60 far 5 99 5 - 4.5-8.4 HA PRO 98 - H ALA 60 far 5 95 5 - 3.9-10.1 Violated in 0 structures by 0.00 A. Peak 6554 from nnoeabs.peaks (2.38, 9.31, 129.85 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 59 + H ALA 60 OK 100 100 100 100 2.9-5.2 4.6=100 HG3 MET 59 + H ALA 60 OK 100 100 100 100 2.1-4.7 4.6=100 HG2 GLN 25 - H ALA 60 far 0 100 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 6555 from nnoeabs.peaks (2.39, 9.31, 129.85 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 59 + H ALA 60 OK 100 100 100 100 2.1-4.7 4.6=100 HG2 MET 59 + H ALA 60 OK 100 100 100 100 2.9-5.2 4.6=100 HG2 GLN 25 - H ALA 60 far 0 100 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 6557 from nnoeabs.peaks (3.96, 9.31, 129.85 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 60 + H ALA 60 OK 100 100 100 100 2.3-2.3 2.8=100 HB3 SER 103 - H ALA 60 far 0 99 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 6558 from nnoeabs.peaks (1.34, 9.31, 129.85 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + H ALA 60 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6559 from nnoeabs.peaks (8.42, 9.31, 129.85 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + H ALA 60 OK 100 100 100 100 2.6-2.8 4.6=100 H SER 103 - H ALA 60 far 0 68 0 - 6.0-10.5 Violated in 0 structures by 0.00 A. Peak 6560 from nnoeabs.peaks (8.42, 8.42, 109.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + H LYS 61 OK 100 100 - 100 Peak 6561 from nnoeabs.peaks (9.31, 8.42, 109.22 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + H LYS 61 OK 100 100 100 100 2.6-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 6562 from nnoeabs.peaks (3.96, 8.42, 109.22 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + H LYS 61 OK 100 100 100 100 2.7-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (1.34, 8.42, 109.22 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + H LYS 61 OK 100 100 100 100 3.6-3.7 1648=97, 2.1/1644=61...(13) Violated in 20 structures by 0.27 A. Peak 6564 from nnoeabs.peaks (3.62, 8.42, 109.22 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + H LYS 61 OK 100 100 100 100 2.3-2.3 3.0=100 HD3 PRO 12 - H LYS 61 far 0 63 0 - 8.9-24.4 Violated in 0 structures by 0.00 A. Peak 6565 from nnoeabs.peaks (1.96, 8.42, 109.22 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 61 + H LYS 61 OK 100 100 100 100 3.3-4.1 3.8=100 HB3 PRO 98 - H LYS 61 far 5 99 5 - 3.8-10.7 HB3 MET 11 - H LYS 61 far 0 100 0 - 8.9-25.9 Violated in 9 structures by 0.02 A. Peak 6566 from nnoeabs.peaks (2.07, 8.42, 109.22 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + H LYS 61 OK 100 100 100 100 3.6-4.1 3.8=100 HG2 PRO 98 - H LYS 61 far 3 63 5 - 4.9-8.4 HB3 GLN 62 - H LYS 61 far 0 100 0 - 5.0-6.5 HG3 PRO 98 - H LYS 61 far 0 90 0 - 5.2-8.5 Violated in 11 structures by 0.05 A. Peak 6567 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 3.88 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + H LYS 61 OK 100 100 100 100 2.7-4.5 4.9=51, 1.8/1682=36...(30) HG3 LYS 61 + H LYS 61 OK 99 99 100 100 2.7-4.5 4.9=51, 1.8/1682=36...(30) HG13 ILE 58 - H LYS 61 far 0 71 0 - 5.8-7.2 HG12 ILE 58 - H LYS 61 far 0 83 0 - 6.4-7.2 HB3 LEU 97 - H LYS 61 far 0 99 0 - 7.1-10.8 QG2 THR 102 - H LYS 61 far 0 100 0 - 7.2-13.2 QG2 THR 99 - H LYS 61 far 0 99 0 - 7.7-12.7 QB ALA 104 - H LYS 61 far 0 90 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 6568 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 3.92 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + H LYS 61 OK 100 100 100 100 2.7-4.5 4.9=52, 1.8/1682=37...(30) HG2 LYS 61 + H LYS 61 OK 99 99 100 100 2.7-4.5 4.9=52, 1.8/1682=36...(31) HG12 ILE 101 - H LYS 61 far 0 63 0 - 5.0-7.8 HG12 ILE 58 - H LYS 61 far 0 68 0 - 6.4-7.2 HB3 LEU 97 - H LYS 61 far 0 100 0 - 7.1-10.8 QG2 THR 102 - H LYS 61 far 0 98 0 - 7.2-13.2 QG2 THR 99 - H LYS 61 far 0 100 0 - 7.7-12.7 QB ALA 104 - H LYS 61 far 0 78 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 6569 from nnoeabs.peaks (1.59, 8.42, 109.22 ppm; 5.60 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 61 + H LYS 61 OK 100 100 100 100 2.8-5.7 6.2=74, 3.0/6567=47...(28) * HD2 LYS 61 + H LYS 61 OK 100 100 100 100 2.9-5.8 6.2=74, 3.0/6567=47...(28) HB2 LEU 97 - H LYS 61 far 5 96 5 - 6.4-9.3 HB3 LEU 64 - H LYS 61 far 0 76 0 - 7.6-8.7 HG LEU 108 - H LYS 61 far 0 93 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6570 from nnoeabs.peaks (1.59, 8.42, 109.22 ppm; 5.60 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 61 + H LYS 61 OK 100 100 100 100 2.8-5.7 6.2=74, 3.0/6567=47...(28) HD2 LYS 61 + H LYS 61 OK 100 100 100 100 2.9-5.8 6.2=74, 3.0/6567=47...(28) HB2 LEU 97 - H LYS 61 far 5 96 5 - 6.4-9.3 HB3 LEU 64 - H LYS 61 far 0 76 0 - 7.6-8.7 HG LEU 108 - H LYS 61 far 0 93 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6573 from nnoeabs.peaks (7.73, 8.42, 109.22 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + H LYS 61 OK 100 100 100 100 2.5-2.6 3.3=100 H SER 100 - H LYS 61 far 0 100 0 - 7.3-12.3 Violated in 0 structures by 0.00 A. Peak 6574 from nnoeabs.peaks (7.73, 7.73, 119.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 62 + H GLN 62 OK 100 100 - 100 Peak 6575 from nnoeabs.peaks (8.42, 7.73, 119.01 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + H GLN 62 OK 100 100 100 100 2.5-2.6 3.3=100 H SER 103 - H GLN 62 far 0 68 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 6576 from nnoeabs.peaks (3.62, 7.73, 119.01 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + H GLN 62 OK 100 100 100 100 3.1-3.2 3.5=100 HD3 PRO 12 - H GLN 62 far 0 63 0 - 7.2-23.5 Violated in 0 structures by 0.00 A. Peak 6577 from nnoeabs.peaks (1.96, 7.73, 119.01 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + H GLN 62 OK 100 100 100 100 3.6-4.5 4.6=100 HB3 PRO 98 - H GLN 62 far 10 99 10 - 5.4-10.9 HB ILE 56 - H GLN 62 far 0 100 0 - 8.5-10.6 HB3 MET 11 - H GLN 62 far 0 100 0 - 9.3-24.7 Violated in 0 structures by 0.00 A. Peak 6578 from nnoeabs.peaks (2.07, 7.73, 119.01 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 61 + H GLN 62 OK 100 100 100 100 3.7-4.5 4.6=98, 8332/8294=43...(14) HB3 GLN 62 + H GLN 62 OK 100 100 100 100 2.8-3.9 4.0=100 HG3 PRO 98 - H GLN 62 far 5 90 5 - 3.9-8.6 HG2 PRO 98 - H GLN 62 far 3 63 5 - 4.9-8.7 HB3 GLN 25 - H GLN 62 far 0 78 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 6579 from nnoeabs.peaks (1.26, 7.73, 119.01 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + H GLN 62 OK 100 100 100 100 4.5-5.8 9827/8294=51...(17) HG3 LYS 61 + H GLN 62 OK 99 99 100 100 4.4-5.7 6567/3.3=50, 1694/3.5=50...(17) HG12 ILE 58 + H GLN 62 OK 83 83 100 100 5.5-6.5 3.2/8294=97...(11) HG13 ILE 58 + H GLN 62 OK 71 71 100 100 4.3-6.3 3.2/8294=97...(11) HB3 LEU 97 - H GLN 62 far 5 99 5 - 5.9-10.0 QB ALA 104 - H GLN 62 far 0 90 0 - 8.2-9.8 QG2 THR 99 - H GLN 62 far 0 99 0 - 8.7-12.8 QG2 THR 102 - H GLN 62 far 0 100 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 6580 from nnoeabs.peaks (1.26, 7.73, 119.01 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + H GLN 62 OK 100 100 100 100 4.4-5.7 1694/3.5=50, 6568/3.3=50...(17) HG2 LYS 61 + H GLN 62 OK 99 99 100 100 4.5-5.8 9827/8294=52...(17) HG12 ILE 58 + H GLN 62 OK 68 68 100 100 5.5-6.5 3.2/8294=97...(11) HG12 ILE 101 + H GLN 62 OK 26 63 65 64 5.7-9.6 ~10541=39, ~8321=22...(4) HB3 LEU 97 - H GLN 62 far 5 100 5 - 5.9-10.0 QB ALA 104 - H GLN 62 far 0 78 0 - 8.2-9.8 QG2 THR 99 - H GLN 62 far 0 100 0 - 8.7-12.8 QG2 THR 102 - H GLN 62 far 0 98 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 6585 from nnoeabs.peaks (4.66, 7.73, 119.01 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + H GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 HA MET 11 - H GLN 62 far 0 100 0 - 8.7-24.5 Violated in 0 structures by 0.00 A. Peak 6586 from nnoeabs.peaks (1.93, 7.73, 119.01 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLN 62 + H GLN 62 OK 100 100 100 100 2.6-3.9 4.0=100 HB2 MET 59 + H GLN 62 OK 57 99 80 72 4.5-5.7 3.9/8338=40, 4.8/8315=29...(7) HB3 PRO 98 - H GLN 62 far 0 71 0 - 5.4-10.9 HG2 PRO 12 - H GLN 62 far 0 100 0 - 6.2-20.8 HG3 PRO 12 - H GLN 62 far 0 100 0 - 6.9-21.7 HB ILE 101 - H GLN 62 far 0 71 0 - 8.2-10.4 HB ILE 56 - H GLN 62 far 0 60 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 6587 from nnoeabs.peaks (2.07, 7.73, 119.01 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 62 + H GLN 62 OK 100 100 100 100 2.8-3.9 4.0=100 HB3 LYS 61 + H GLN 62 OK 99 100 100 100 3.7-4.5 4.6=98, 8332/8294=43...(14) HG3 PRO 98 - H GLN 62 far 5 97 5 - 3.9-8.6 HG2 PRO 98 - H GLN 62 far 4 76 5 - 4.9-8.7 HB3 GLN 25 - H GLN 62 far 0 65 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 6588 from nnoeabs.peaks (2.29, 7.73, 119.01 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + H GLN 62 OK 98 100 100 98 2.4-4.1 4.9=94, 9852/8315=23...(9) HG3 GLN 62 + H GLN 62 OK 98 100 100 98 3.1-3.5 4.9=94, 9852/8315=22...(8) Violated in 0 structures by 0.00 A. Peak 6589 from nnoeabs.peaks (2.29, 7.73, 119.01 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + H GLN 62 OK 98 100 100 98 3.1-3.5 4.9=94, 9852/8315=22...(8) HG2 GLN 62 + H GLN 62 OK 98 100 100 98 2.4-4.1 4.9=94, 9852/8315=23...(9) Violated in 0 structures by 0.00 A. Peak 6592 from nnoeabs.peaks (6.86, 6.86, 111.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 62 + HE21 GLN 62 OK 100 100 - 100 HD22 ASN 54 + HD22 ASN 54 OK 35 35 - 100 Peak 6595 from nnoeabs.peaks (1.93, 6.86, 111.72 ppm; 5.51 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.4-4.5 4.6=100 HB3 PRO 52 - HD22 ASN 54 poor 17 43 55 73 2.2-8.5 10436/4.3=38...(7) HG2 PRO 52 - HD22 ASN 54 poor 13 42 30 - 3.7-10.7 HG2 PRO 12 - HE21 GLN 62 far 5 100 5 - 4.8-23.1 HG3 PRO 12 - HE21 GLN 62 far 5 100 5 - 6.4-24.3 HB3 PRO 98 - HE21 GLN 62 far 4 71 5 - 4.0-12.1 HG2 PRO 12 - HD22 ASN 54 far 2 48 5 - 2.0-27.6 HG3 PRO 12 - HD22 ASN 54 far 2 47 5 - 2.4-28.7 HB2 MET 59 - HE21 GLN 62 far 0 99 0 - 6.9-10.6 HB ILE 56 - HD22 ASN 54 far 0 22 0 - 8.6-12.7 QE MET 68 - HE21 GLN 62 far 0 85 0 - 8.9-11.9 HB2 LYS 24 - HE21 GLN 62 far 0 68 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 6596 from nnoeabs.peaks (2.07, 6.86, 111.72 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.4-4.2 4.6=100 HB3 LYS 61 + HE21 GLN 62 OK 24 100 40 59 6.9-9.0 6587/6.7=32...(5) HB2 PRO 52 - HD22 ASN 54 poor 15 40 55 67 3.9-10.0 ~10447=35, 2.3/11659=22...(6) HB VAL 53 - HD22 ASN 54 poor 6 22 25 - 5.8-9.7 HB3 GLN 25 - HE21 GLN 62 lone 4 65 45 15 6.2-10.6 ~11461=10, ~6416=3 HG2 PRO 98 - HE21 GLN 62 far 4 76 5 - 6.0-11.3 HG3 PRO 98 - HE21 GLN 62 lone 1 97 30 2 4.4-11.3 Violated in 0 structures by 0.00 A. Peak 6597 from nnoeabs.peaks (2.29, 6.86, 111.72 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HG3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6598 from nnoeabs.peaks (2.29, 6.86, 111.72 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 HG2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6599 from nnoeabs.peaks (7.47, 6.86, 111.72 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 62 + HE21 GLN 62 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 25 - HE21 GLN 62 far 0 68 0 - 3.5-9.0 HE21 GLN 47 - HD22 ASN 54 far 0 42 0 - 4.6-12.4 Violated in 0 structures by 0.00 A. Peak 6600 from nnoeabs.peaks (7.47, 7.47, 111.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 62 + HE22 GLN 62 OK 100 100 - 100 HE21 GLN 47 + HE21 GLN 47 OK 63 63 - 100 Peak 6603 from nnoeabs.peaks (1.93, 7.47, 111.72 ppm; 5.03 A): 3 out of 12 assignments used, quality = 1.00: * HB2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.0-3.8 4.6=100 HG2 PRO 52 + HE21 GLN 47 OK 22 63 65 54 3.7-7.8 2.3/6604=25...(4) HB3 PRO 52 + HE21 GLN 47 OK 22 64 65 53 3.2-7.3 1.8/6604=27, 8181/1.7=15...(4) HG2 PRO 12 - HE22 GLN 62 far 5 100 5 - 5.7-21.5 HB3 PRO 98 - HE22 GLN 62 far 4 71 5 - 4.6-12.1 HB2 MET 59 - HE22 GLN 62 far 0 99 0 - 6.0-9.8 HG3 PRO 12 - HE22 GLN 62 far 0 100 0 - 6.9-22.7 HG2 PRO 12 - HE21 GLN 47 far 0 70 0 - 7.8-35.1 HB2 LYS 24 - HE22 GLN 62 far 0 68 0 - 8.4-14.8 HG3 PRO 12 - HE21 GLN 47 far 0 70 0 - 8.6-36.0 QE MET 68 - HE22 GLN 62 far 0 85 0 - 9.1-11.7 HB ILE 56 - HE22 GLN 62 far 0 60 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 6604 from nnoeabs.peaks (2.07, 7.47, 111.72 ppm; 4.57 A): 2 out of 8 assignments used, quality = 0.99: * HB3 GLN 62 + HE22 GLN 62 OK 99 100 100 99 1.9-3.4 4.6=98, 8343/8340=56 HB2 PRO 52 + HE21 GLN 47 OK 43 60 85 84 2.2-6.0 10472/5.1=45...(7) HB3 GLN 25 - HE22 GLN 62 far 7 65 10 - 4.9-9.2 HG3 PRO 98 - HE22 GLN 62 far 5 97 5 - 4.1-10.9 HG2 PRO 98 - HE22 GLN 62 far 0 76 0 - 5.8-11.0 HB VAL 53 - HE21 GLN 47 far 0 35 0 - 6.2-10.8 HB3 LYS 61 - HE22 GLN 62 far 0 100 0 - 6.4-8.4 HB2 LEU 26 - HE22 GLN 62 far 0 100 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 6605 from nnoeabs.peaks (2.29, 7.47, 111.72 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.4-3.6 3.5=100 HG3 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6606 from nnoeabs.peaks (2.29, 7.47, 111.72 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.3-3.6 3.5=100 HG2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6607 from nnoeabs.peaks (6.86, 7.47, 111.72 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 62 + HE22 GLN 62 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 47 + HE21 GLN 47 OK 48 48 100 100 1.7-1.7 1.7=100 HD22 ASN 54 - HE21 GLN 47 far 0 53 0 - 4.6-12.4 HZ PHE 23 - HE21 GLN 47 far 0 46 0 - 6.5-23.3 HZ PHE 23 - HE22 GLN 62 far 0 76 0 - 8.4-19.1 Violated in 0 structures by 0.00 A. Peak 6608 from nnoeabs.peaks (8.29, 8.29, 127.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 64 + H LEU 64 OK 100 100 - 100 Peak 6609 from nnoeabs.peaks (4.03, 8.29, 127.59 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 63 + H LEU 64 OK 100 100 100 100 2.2-2.3 3.6=100 HA GLN 25 - H LEU 64 far 0 89 0 - 8.5-10.2 HB THR 107 - H LEU 64 far 0 98 0 - 8.5-9.9 HA LEU 69 - H LEU 64 far 0 63 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 6610 from nnoeabs.peaks (1.99, 8.29, 127.59 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 63 + H LEU 64 OK 100 100 100 100 3.4-4.0 4.4=100 QE MET 59 - H LEU 64 far 15 100 15 - 5.0-7.4 HB2 GLN 111 - H LEU 64 far 0 99 0 - 5.9-8.0 QE MET 11 - H LEU 64 far 0 96 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (0.91, 8.29, 127.59 ppm; 4.71 A): 4 out of 10 assignments used, quality = 1.00: * QG1 VAL 63 + H LEU 64 OK 100 100 100 100 3.9-4.2 4.4=100 HB2 LEU 64 + H LEU 64 OK 96 96 100 100 3.1-3.6 3.8=100 QG2 VAL 63 + H LEU 64 OK 83 83 100 100 1.8-2.4 4.3=100 QD1 LEU 97 + H LEU 64 OK 24 68 45 77 4.4-9.4 2.1/1848=18, ~1814=17...(12) QD2 LEU 29 - H LEU 64 far 0 99 0 - 5.8-8.3 QD1 ILE 101 - H LEU 64 far 0 81 0 - 6.6-10.1 QG1 VAL 53 - H LEU 64 far 0 100 0 - 6.9-9.2 QG2 ILE 101 - H LEU 64 far 0 73 0 - 8.0-10.4 HB2 LEU 108 - H LEU 64 far 0 78 0 - 9.0-10.8 QG2 ILE 91 - H LEU 64 far 0 83 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6612 from nnoeabs.peaks (0.93, 8.29, 127.59 ppm; 4.67 A): 3 out of 7 assignments used, quality = 1.00: * QG2 VAL 63 + H LEU 64 OK 100 100 100 100 1.8-2.4 4.3=100 HB2 LEU 64 + H LEU 64 OK 99 99 100 100 3.1-3.6 3.8=100 QG1 VAL 63 + H LEU 64 OK 83 83 100 100 3.9-4.2 4.4=100 QD2 LEU 29 - H LEU 64 far 0 96 0 - 5.8-8.3 QG1 VAL 53 - H LEU 64 far 0 81 0 - 6.9-9.2 HB2 LEU 108 - H LEU 64 far 0 100 0 - 9.0-10.8 QG2 ILE 91 - H LEU 64 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6613 from nnoeabs.peaks (4.17, 8.29, 127.59 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + H LEU 64 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6614 from nnoeabs.peaks (0.92, 8.29, 127.59 ppm; 4.73 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + H LEU 64 OK 100 100 100 100 3.1-3.6 3.8=100 QG2 VAL 63 + H LEU 64 OK 99 99 100 100 1.8-2.4 4.3=100 QG1 VAL 63 + H LEU 64 OK 96 96 100 100 3.9-4.2 4.4=100 QD2 LEU 29 - H LEU 64 far 0 100 0 - 5.8-8.3 QG1 VAL 53 - H LEU 64 far 0 95 0 - 6.9-9.2 HB2 LEU 108 - H LEU 64 far 0 97 0 - 9.0-10.8 QG2 ILE 91 - H LEU 64 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6615 from nnoeabs.peaks (1.62, 8.29, 127.59 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + H LEU 64 OK 100 100 100 100 2.1-2.4 3.8=100 HB3 LEU 26 - H LEU 64 far 4 85 5 - 5.6-9.0 HB2 LEU 97 - H LEU 64 far 0 97 0 - 6.5-10.6 HG LEU 108 - H LEU 64 far 0 98 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 6616 from nnoeabs.peaks (1.14, 8.29, 127.59 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 64 + H LEU 64 OK 100 100 100 100 3.1-4.0 5.2=100 QD1 LEU 69 + H LEU 64 OK 54 63 100 86 6.6-7.1 11376/9845=48...(6) QG2 THR 18 - H LEU 64 far 5 100 5 - 7.5-16.3 QG2 THR 92 - H LEU 64 far 0 90 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 6617 from nnoeabs.peaks (0.63, 8.29, 127.59 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + H LEU 64 OK 100 100 100 100 3.2-4.0 4.9=100 Violated in 0 structures by 0.00 A. Peak 6618 from nnoeabs.peaks (0.86, 8.29, 127.59 ppm; 5.11 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + H LEU 64 OK 100 100 100 100 4.2-4.3 4.5=100 QG2 ILE 56 + H LEU 64 OK 99 99 100 99 2.5-3.6 10622/3.8=82...(14) QD2 LEU 97 + H LEU 64 OK 56 95 75 79 4.0-9.4 1814/3.0=29, 1822/3.8=25...(10) QD1 LEU 97 + H LEU 64 OK 36 81 55 81 4.4-9.4 2.1/1848=20, ~1814=20...(11) QD1 ILE 101 - H LEU 64 far 0 68 0 - 6.6-10.1 QG2 ILE 101 - H LEU 64 far 0 76 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (9.19, 9.19, 124.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + H ASP 65 OK 100 100 - 100 Peak 6622 from nnoeabs.peaks (4.17, 9.19, 124.99 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.96: * HA LEU 64 + H ASP 65 OK 96 100 100 96 2.1-2.4 1815=82, 1849/1855=30...(10) HA PHE 67 - H ASP 65 far 0 76 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 6623 from nnoeabs.peaks (0.92, 9.19, 124.99 ppm; 3.69 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + H ASP 65 OK 99 100 100 99 2.8-4.0 3.0/6622=67, 4.4=59...(12) QG2 VAL 63 + H ASP 65 OK 89 99 95 95 4.1-4.6 11453=51, 8352/4.4=37...(9) QD2 LEU 29 + H ASP 65 OK 73 100 75 98 3.9-6.7 2.1/8072=58, 8059/3.0=49...(10) QG1 VAL 63 - H ASP 65 far 0 96 0 - 5.1-6.2 QG2 ILE 91 - H ASP 65 far 0 99 0 - 6.4-7.3 HB2 LEU 108 - H ASP 65 far 0 97 0 - 7.6-10.2 QG1 VAL 53 - H ASP 65 far 0 95 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 6624 from nnoeabs.peaks (1.62, 9.19, 124.99 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 64 + H ASP 65 OK 100 100 100 100 4.0-4.5 4.4=100 HB2 LEU 97 - H ASP 65 far 5 97 5 - 4.1-8.8 HB3 LEU 26 - H ASP 65 far 0 85 0 - 6.7-8.4 HG LEU 108 - H ASP 65 far 0 98 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 6625 from nnoeabs.peaks (1.14, 9.19, 124.99 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 64 + H ASP 65 OK 100 100 100 100 3.1-3.9 2.1/1855=72, 3.7/6622=60...(13) QD1 LEU 69 + H ASP 65 OK 41 63 85 77 4.0-5.2 2.1/9878=24...(12) QG2 THR 92 - H ASP 65 far 0 90 0 - 6.2-8.0 QG2 THR 18 - H ASP 65 far 0 100 0 - 9.4-19.2 HB2 LEU 72 - H ASP 65 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 6626 from nnoeabs.peaks (0.63, 9.19, 124.99 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + H ASP 65 OK 100 100 100 100 4.3-4.8 2.1/1855=80...(18) Violated in 19 structures by 0.28 A. Peak 6627 from nnoeabs.peaks (0.86, 9.19, 124.99 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.99: * QD1 LEU 64 + H ASP 65 OK 99 100 100 99 1.9-2.6 1855=84, 1849/6622=38...(14) QD2 LEU 97 + H ASP 65 OK 21 95 50 45 3.0-9.0 1855=16, 1814/6622=14...(10) QD1 LEU 97 - H ASP 65 far 12 81 15 - 3.4-7.9 QG2 ILE 56 - H ASP 65 far 0 99 0 - 5.0-6.7 QD1 ILE 101 - H ASP 65 far 0 68 0 - 6.6-10.5 QG2 ILE 101 - H ASP 65 far 0 76 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 6628 from nnoeabs.peaks (4.35, 9.19, 124.99 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 65 + H ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 96 - H ASP 65 far 0 78 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 6629 from nnoeabs.peaks (2.47, 9.19, 124.99 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.96: * HB2 ASP 65 + H ASP 65 OK 96 100 100 96 2.6-3.6 1.8/6630=70, 4.0=64...(6) HG3 GLU 28 - H ASP 65 far 0 87 0 - 10.0-13.1 Violated in 17 structures by 0.12 A. Peak 6630 from nnoeabs.peaks (3.04, 9.19, 124.99 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.97: * HB3 ASP 65 + H ASP 65 OK 97 100 100 97 2.4-3.6 1.8/6629=74, 4.0=68...(8) HB2 PHE 67 - H ASP 65 far 0 100 0 - 6.7-8.8 HB3 ASP 30 - H ASP 65 far 0 68 0 - 8.7-11.5 HD3 ARG 35 - H ASP 65 far 0 68 0 - 8.9-12.4 Violated in 1 structures by 0.00 A. Peak 6631 from nnoeabs.peaks (7.64, 9.19, 124.99 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 66 + H ASP 65 OK 100 100 100 100 4.0-4.3 4.4=100 H LEU 97 - H ASP 65 far 14 95 15 - 4.6-7.0 H LYS 93 - H ASP 65 far 0 89 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 6632 from nnoeabs.peaks (7.64, 7.64, 123.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 66 + H LEU 66 OK 100 100 - 100 Peak 6634 from nnoeabs.peaks (4.35, 7.64, 123.68 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 65 + H LEU 66 OK 99 100 100 99 2.2-2.3 1860=80, 10902/8379=41...(14) HA TYR 70 - H LEU 66 far 0 60 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (2.47, 7.64, 123.68 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 65 + H LEU 66 OK 100 100 100 100 3.8-4.5 4.6=100 HG3 GLU 28 - H LEU 66 far 0 87 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 6636 from nnoeabs.peaks (3.04, 7.64, 123.68 ppm; 4.72 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASP 65 + H LEU 66 OK 100 100 100 100 4.2-4.5 4.6=100 HB2 PHE 67 + H LEU 66 OK 97 100 100 97 4.9-5.6 6654/6646=75...(12) HD3 ARG 35 - H LEU 66 far 0 68 0 - 6.1-10.8 HB3 ASP 30 - H LEU 66 far 0 68 0 - 7.6-10.9 HB2 TYR 27 - H LEU 66 far 0 87 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6637 from nnoeabs.peaks (3.82, 7.64, 123.68 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 66 + H LEU 66 OK 100 100 100 100 2.7-2.8 2.8=100 HA MET 68 - H LEU 66 far 0 87 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 6638 from nnoeabs.peaks (1.57, 7.64, 123.68 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + H LEU 66 OK 100 100 100 100 2.2-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 6639 from nnoeabs.peaks (1.45, 7.64, 123.68 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + H LEU 66 OK 100 100 100 100 2.9-3.6 3.9=100 HB3 LYS 114 - H LEU 66 far 0 96 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 6640 from nnoeabs.peaks (1.72, 7.64, 123.68 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.95: * HG LEU 66 + H LEU 66 OK 95 100 95 100 2.1-4.6 2.1/1906=67, 2.1/1914=57...(16) HB3 LEU 95 - H LEU 66 far 0 81 0 - 6.0-9.2 Violated in 3 structures by 0.10 A. Peak 6641 from nnoeabs.peaks (0.57, 7.64, 123.68 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + H LEU 66 OK 100 100 100 100 2.8-3.8 1906=100, 2.1/6640=75...(11) QD1 ILE 56 - H LEU 66 poor 17 81 25 83 4.5-5.9 10911/11443=39...(10) QD1 ILE 58 - H LEU 66 far 0 87 0 - 7.4-8.4 QG2 ILE 58 - H LEU 66 far 0 100 0 - 9.0-10.1 QG1 VAL 71 - H LEU 66 far 0 99 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6642 from nnoeabs.peaks (0.67, 7.64, 123.68 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + H LEU 66 OK 100 100 100 100 1.9-4.1 1914=71, 2.1/1906=68...(14) QD2 LEU 39 + H LEU 66 OK 96 100 100 96 3.0-4.2 8121/11443=46...(14) HB3 LEU 116 - H LEU 66 far 0 97 0 - 8.0-9.3 Violated in 1 structures by 0.00 A. Peak 6643 from nnoeabs.peaks (7.29, 7.64, 123.68 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 67 + H LEU 66 OK 100 100 100 100 2.5-2.9 6646=100, 8408/8379=65...(16) QD TYR 115 - H LEU 66 far 0 92 0 - 5.8-7.4 H ASP 30 - H LEU 66 far 0 89 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 6644 from nnoeabs.peaks (7.07, 7.64, 123.68 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + H LEU 66 OK 100 100 100 100 4.2-4.6 6662=100, 6659/6646=100...(8) QD TYR 70 - H LEU 66 poor 18 97 50 38 6.4-8.9 4693/4.5=24...(3) QE PHE 67 - H LEU 66 far 0 95 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 6645 from nnoeabs.peaks (7.29, 7.29, 113.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 67 + H PHE 67 OK 100 100 - 100 Peak 6646 from nnoeabs.peaks (7.64, 7.29, 113.07 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 66 + H PHE 67 OK 100 100 100 100 2.5-2.9 6643=71, 8379/8408=53...(16) Violated in 0 structures by 0.00 A. Peak 6647 from nnoeabs.peaks (3.82, 7.29, 113.07 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 66 + H PHE 67 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 68 - H PHE 67 far 0 87 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 6648 from nnoeabs.peaks (1.57, 7.29, 113.07 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 66 + H PHE 67 OK 100 100 100 100 2.3-3.5 4.4=100 HG3 LYS 36 - H PHE 67 far 0 76 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6649 from nnoeabs.peaks (1.45, 7.29, 113.07 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + H PHE 67 OK 100 100 100 100 2.4-3.8 4.4=94, 2.9/6650=65...(12) Violated in 0 structures by 0.00 A. Peak 6650 from nnoeabs.peaks (1.72, 7.29, 113.07 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: * HG LEU 66 + H PHE 67 OK 99 100 100 99 4.2-4.8 2.9/6649=58...(11) HB3 LEU 95 - H PHE 67 far 0 81 0 - 6.8-9.6 Violated in 20 structures by 0.33 A. Peak 6651 from nnoeabs.peaks (0.57, 7.29, 113.07 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + H PHE 67 OK 100 100 100 100 4.4-4.7 2.1/6650=95, 1907/3.6=91...(18) QD1 ILE 56 - H PHE 67 far 8 81 10 - 5.9-7.7 QG1 VAL 71 - H PHE 67 far 0 99 0 - 7.6-8.0 QD1 ILE 58 - H PHE 67 far 0 87 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6652 from nnoeabs.peaks (0.67, 7.29, 113.07 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + H PHE 67 OK 100 100 100 100 1.8-2.9 8121/11233=48...(23) * QD2 LEU 66 + H PHE 67 OK 69 100 70 99 4.1-4.7 2.1/6650=60, 3.1/6649=46...(16) HB3 LEU 116 - H PHE 67 far 0 97 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 6653 from nnoeabs.peaks (4.19, 7.29, 113.07 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 67 + H PHE 67 OK 100 100 100 100 2.7-2.8 2.8=100 HA LEU 64 - H PHE 67 far 0 76 0 - 7.3-8.1 HA PHE 38 - H PHE 67 far 0 71 0 - 8.4-9.8 HA PHE 43 - H PHE 67 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6654 from nnoeabs.peaks (3.04, 7.29, 113.07 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.99: * HB2 PHE 67 + H PHE 67 OK 99 100 100 99 2.4-2.8 3.7=73, 1.8/6655=69...(18) HB3 ASP 65 - H PHE 67 far 10 100 10 - 3.7-5.4 HD3 ARG 35 - H PHE 67 far 0 68 0 - 4.6-8.4 HB3 ASP 30 - H PHE 67 far 0 68 0 - 6.2-9.2 HB2 TYR 27 - H PHE 67 far 0 87 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 6655 from nnoeabs.peaks (2.95, 7.29, 113.07 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.99: * HB3 PHE 67 + H PHE 67 OK 99 100 100 99 2.3-2.7 3.7=78, 1.8/6654=74...(11) HB2 ASP 30 - H PHE 67 far 0 68 0 - 6.2-9.6 HB2 TYR 115 - H PHE 67 far 0 100 0 - 7.7-9.7 HA VAL 71 - H PHE 67 far 0 83 0 - 8.5-8.9 HB3 TYR 27 - H PHE 67 far 0 89 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6656 from nnoeabs.peaks (6.82, 7.29, 113.07 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + H PHE 67 OK 100 100 100 100 4.0-4.2 4.3=80, 2.6/6654=76...(11) Violated in 20 structures by 0.19 A. Peak 6659 from nnoeabs.peaks (7.07, 7.29, 113.07 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + H PHE 67 OK 100 100 100 100 2.7-3.0 6664=92, 6677/6660=32...(17) QD TYR 70 - H PHE 67 far 0 97 0 - 4.4-7.3 QE PHE 67 - H PHE 67 far 0 95 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 6660 from nnoeabs.peaks (8.63, 7.29, 113.07 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + H PHE 67 OK 100 100 100 100 3.9-4.2 6681=69, 6677/6659=66...(16) H LEU 42 - H PHE 67 far 0 100 0 - 8.4-10.0 Violated in 19 structures by 0.18 A. Peak 6661 from nnoeabs.peaks (7.07, 7.07, 117.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 68 + H MET 68 OK 100 100 - 100 Peak 6662 from nnoeabs.peaks (7.64, 7.07, 117.96 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + H MET 68 OK 100 100 100 100 4.2-4.6 6646/6659=100, 6644=85...(8) H LEU 97 - H MET 68 far 0 95 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 6663 from nnoeabs.peaks (3.82, 7.07, 117.96 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + H MET 68 OK 98 100 100 98 4.5-4.7 3.6/6659=75...(12) HA MET 68 + H MET 68 OK 87 87 100 100 2.8-2.8 2.9=100 HA LEU 72 - H MET 68 far 0 71 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 6664 from nnoeabs.peaks (7.29, 7.07, 117.96 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 67 + H MET 68 OK 100 100 100 100 2.7-3.0 6659=100, 6660/6677=34...(17) H ASP 30 - H MET 68 far 0 89 0 - 5.6-7.8 H ARG 35 - H MET 68 far 0 83 0 - 8.1-9.7 QD TYR 115 - H MET 68 far 0 92 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 6665 from nnoeabs.peaks (4.19, 7.07, 117.96 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 67 + H MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 64 - H MET 68 far 0 76 0 - 7.1-8.0 HG1 THR 74 - H MET 68 far 0 73 0 - 9.0-9.5 HA PHE 38 - H MET 68 far 0 71 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 6666 from nnoeabs.peaks (3.04, 7.07, 117.96 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 67 + H MET 68 OK 99 100 100 99 2.3-4.0 1.8/6667=63...(12) HB3 ASP 65 + H MET 68 OK 90 100 100 90 2.7-3.7 8730/8443=37...(13) HB3 ASP 30 - H MET 68 far 0 68 0 - 4.7-8.3 HD3 ARG 35 - H MET 68 far 0 68 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 6667 from nnoeabs.peaks (2.95, 7.07, 117.96 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 67 + H MET 68 OK 99 100 100 99 2.3-3.7 4.4=78, 6655/6659=68...(9) HB2 ASP 30 - H MET 68 far 0 68 0 - 5.0-8.3 HA VAL 71 - H MET 68 far 0 83 0 - 7.1-7.4 HB2 TYR 115 - H MET 68 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 6668 from nnoeabs.peaks (6.82, 7.07, 117.96 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + H MET 68 OK 100 100 100 100 2.5-3.4 2.6/6667=65...(15) Violated in 0 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (3.84, 7.07, 117.96 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + H MET 68 OK 100 100 100 100 2.8-2.8 2.9=100 HA LEU 66 + H MET 68 OK 79 87 100 90 4.5-4.7 3.6/6659=62...(10) HA LEU 72 - H MET 68 far 0 99 0 - 8.5-9.0 HA LYS 36 - H MET 68 far 0 65 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 6672 from nnoeabs.peaks (1.66, 7.07, 117.96 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + H MET 68 OK 100 100 100 100 3.5-3.6 3.6=90, 1.8/6673=78...(11) HB2 LEU 95 - H MET 68 far 10 100 10 - 4.3-7.7 HB VAL 71 - H MET 68 far 0 100 0 - 4.8-5.3 HG LEU 26 - H MET 68 far 0 65 0 - 5.3-8.6 HB3 LEU 26 - H MET 68 far 0 68 0 - 6.7-8.8 HG LEU 97 - H MET 68 far 0 78 0 - 7.9-12.9 Violated in 20 structures by 0.10 A. Peak 6673 from nnoeabs.peaks (1.82, 7.07, 117.96 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: * HB3 MET 68 + H MET 68 OK 99 100 100 99 2.3-2.4 1967=75, 1.8/6672=64...(12) HB3 LEU 72 - H MET 68 far 0 92 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 6674 from nnoeabs.peaks (2.43, 7.07, 117.96 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + H MET 68 OK 100 100 100 100 2.3-2.8 1975=85, 1.8/1983=70...(19) HG3 GLN 25 - H MET 68 far 0 60 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 6675 from nnoeabs.peaks (2.54, 7.07, 117.96 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + H MET 68 OK 100 100 100 100 3.2-3.8 1983=100, 1.8/6674=84...(18) Violated in 0 structures by 0.00 A. Peak 6676 from nnoeabs.peaks (1.91, 7.07, 117.96 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 68 + H MET 68 OK 100 100 100 100 3.9-4.1 1991=100, 1992/2.9=81...(17) HB3 LEU 69 - H MET 68 far 15 100 15 - 4.5-5.8 HB2 MET 59 - H MET 68 far 0 96 0 - 9.8-12.4 HB3 GLN 111 - H MET 68 far 0 98 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 6677 from nnoeabs.peaks (8.63, 7.07, 117.96 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H MET 68 OK 100 100 100 100 2.6-2.8 6683=83, 6660/6659=44...(18) Violated in 0 structures by 0.00 A. Peak 6678 from nnoeabs.peaks (7.49, 7.07, 117.96 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + H MET 68 OK 100 100 100 100 4.4-4.8 6703/6677=79...(14) HE22 GLN 25 - H MET 68 far 0 97 0 - 7.5-11.6 HE22 GLN 62 - H MET 68 far 0 90 0 - 9.0-12.7 Violated in 2 structures by 0.00 A. Peak 6679 from nnoeabs.peaks (8.63, 8.63, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H LEU 69 OK 100 100 - 100 Peak 6680 from nnoeabs.peaks (3.82, 8.63, 118.02 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + H LEU 69 OK 100 100 100 100 3.4-3.6 1879=100, 3.6/6660=69...(12) HA MET 68 + H LEU 69 OK 87 87 100 100 3.5-3.5 3.6=100 HA LEU 72 - H LEU 69 far 0 71 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 6681 from nnoeabs.peaks (7.29, 8.63, 118.02 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 67 + H LEU 69 OK 100 100 100 100 3.9-4.2 6660=100, 6659/6677=79...(16) QD TYR 115 - H LEU 69 far 0 92 0 - 8.0-9.4 H ASP 30 - H LEU 69 far 0 89 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 6682 from nnoeabs.peaks (4.19, 8.63, 118.02 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 67 + H LEU 69 OK 100 100 100 100 4.2-4.5 2.8/6660=100...(13) HA LEU 64 + H LEU 69 OK 56 76 100 73 6.8-7.6 9838/8466=62...(4) HG1 THR 74 - H LEU 69 far 0 73 0 - 7.8-8.3 HA TRP 88 - H LEU 69 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6683 from nnoeabs.peaks (7.07, 8.63, 118.02 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + H LEU 69 OK 100 100 100 100 2.6-2.8 6677=100, 6659/6660=50...(18) QD TYR 70 - H LEU 69 far 5 97 5 - 4.4-6.5 QE PHE 67 - H LEU 69 far 0 95 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 6684 from nnoeabs.peaks (3.84, 8.63, 118.02 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 68 + H LEU 69 OK 100 100 100 100 3.5-3.5 3.6=100 HA LEU 66 + H LEU 69 OK 87 87 100 100 3.4-3.6 1879=76, 3.6/6660=64...(12) HA LEU 72 - H LEU 69 far 0 99 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 6685 from nnoeabs.peaks (1.66, 8.63, 118.02 ppm; 3.95 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 68 + H LEU 69 OK 100 100 100 100 3.4-3.8 1966=92, 1.8/6686=74...(16) HB2 LEU 95 - H LEU 69 far 15 100 15 - 4.6-7.2 HB VAL 71 - H LEU 69 far 15 100 15 - 4.7-5.1 HG LEU 26 - H LEU 69 far 0 65 0 - 6.5-9.6 HG LEU 97 - H LEU 69 far 0 78 0 - 6.7-11.3 HB3 LEU 26 - H LEU 69 far 0 68 0 - 8.4-10.0 HB2 PRO 57 - H LEU 69 far 0 96 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 6686 from nnoeabs.peaks (1.82, 8.63, 118.02 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 68 + H LEU 69 OK 100 100 100 100 2.6-2.9 1974=87, 1.8/6685=77...(14) HB3 LEU 72 - H LEU 69 far 0 92 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 6687 from nnoeabs.peaks (2.43, 8.63, 118.02 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + H LEU 69 OK 100 100 100 100 4.4-4.7 1982=100, 1.8/1990=100...(19) HG3 GLN 25 - H LEU 69 far 0 60 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 6688 from nnoeabs.peaks (2.54, 8.63, 118.02 ppm; 5.78 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + H LEU 69 OK 100 100 100 100 4.8-5.1 1990=100, 8427/8466=99...(17) Violated in 0 structures by 0.00 A. Peak 6689 from nnoeabs.peaks (1.91, 8.63, 118.02 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 69 + H LEU 69 OK 100 100 100 100 2.0-3.3 4.0=100 * QE MET 68 + H LEU 69 OK 100 100 100 100 4.3-4.5 1998=76, 1992/3.6=67...(17) HB3 GLN 111 - H LEU 69 far 0 98 0 - 7.8-9.8 HB2 MET 59 - H LEU 69 far 0 96 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 6690 from nnoeabs.peaks (4.00, 8.63, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 69 + H LEU 69 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6691 from nnoeabs.peaks (1.38, 8.63, 118.02 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + H LEU 69 OK 100 100 100 100 2.0-3.3 4.0=71, 3.2/6694=49...(21) HG LEU 116 - H LEU 69 far 0 85 0 - 6.1-7.9 HB2 ARG 35 - H LEU 69 far 0 81 0 - 7.8-10.9 HB3 LEU 39 - H LEU 69 far 0 99 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 6692 from nnoeabs.peaks (1.90, 8.63, 118.02 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + H LEU 69 OK 100 100 100 100 2.0-3.3 4.0=100 QE MET 68 + H LEU 69 OK 100 100 100 100 4.3-4.5 1998=77, 1992/3.6=68...(17) HB3 GLN 111 - H LEU 69 far 0 99 0 - 7.8-9.8 HB2 MET 59 - H LEU 69 far 0 93 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 6693 from nnoeabs.peaks (1.86, 8.63, 118.02 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + H LEU 69 OK 100 100 100 100 4.4-4.6 2.1/6694=86, 4.6=83...(17) Violated in 20 structures by 0.18 A. Peak 6694 from nnoeabs.peaks (1.17, 8.63, 118.02 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + H LEU 69 OK 100 100 100 100 2.8-3.7 2036=87, 2037/2.9=68...(22) HG LEU 64 - H LEU 69 far 0 63 0 - 5.1-6.0 QD1 LEU 26 - H LEU 69 far 0 95 0 - 5.8-7.1 HB3 LEU 108 - H LEU 69 far 0 83 0 - 6.7-9.5 HB2 LEU 72 - H LEU 69 far 0 100 0 - 6.7-7.4 QG2 THR 92 - H LEU 69 far 0 96 0 - 7.1-8.2 HG2 LYS 76 - H LEU 69 far 0 100 0 - 9.5-11.8 Violated in 1 structures by 0.00 A. Peak 6695 from nnoeabs.peaks (1.01, 8.63, 118.02 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + H LEU 69 OK 100 100 100 100 3.7-4.1 2.1/6694=63, 2044=63...(18) QD1 LEU 116 + H LEU 69 OK 71 83 90 95 3.5-4.9 10228/6694=34...(14) QD2 LEU 116 - H LEU 69 far 0 100 0 - 4.7-6.2 HB2 LEU 116 - H LEU 69 far 0 63 0 - 6.6-8.5 HB2 LEU 39 - H LEU 69 far 0 60 0 - 9.1-10.4 Violated in 5 structures by 0.03 A. Peak 6696 from nnoeabs.peaks (7.49, 8.63, 118.02 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + H LEU 69 OK 100 100 100 100 2.8-3.0 6703=100, 6708/6694=41...(18) HE22 GLN 25 - H LEU 69 far 0 97 0 - 8.8-13.5 HE22 GLN 62 - H LEU 69 far 0 90 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 6697 from nnoeabs.peaks (8.30, 8.63, 118.02 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + H LEU 69 OK 100 100 100 100 3.8-4.0 6720=100, 6722/6703=91...(17) H LEU 64 - H LEU 69 far 0 99 0 - 8.4-8.9 H LEU 39 - H LEU 69 far 0 68 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6698 from nnoeabs.peaks (7.49, 7.49, 118.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + H TYR 70 OK 100 100 - 100 Peak 6699 from nnoeabs.peaks (3.82, 7.49, 118.24 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 66 + H TYR 70 OK 100 100 100 100 3.9-4.4 1907/8482=74...(13) HA MET 68 + H TYR 70 OK 87 87 100 100 4.7-4.9 3.6/6703=86...(16) HA LEU 72 - H TYR 70 far 0 71 0 - 7.3-7.4 HD2 PRO 118 - H TYR 70 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 6700 from nnoeabs.peaks (4.19, 7.49, 118.24 ppm; 4.58 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 67 + H TYR 70 OK 100 100 100 100 3.6-3.9 1930=68, 3.6/6678=56...(16) HG1 THR 74 - H TYR 70 far 0 73 0 - 6.0-6.5 HA LEU 64 - H TYR 70 far 0 76 0 - 9.3-10.0 HA PHE 38 - H TYR 70 far 0 71 0 - 9.6-11.0 HA TRP 88 - H TYR 70 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6701 from nnoeabs.peaks (7.07, 7.49, 118.24 ppm; 6.37 A): 3 out of 3 assignments used, quality = 1.00: * H MET 68 + H TYR 70 OK 100 100 100 100 4.4-4.8 6678=100, 6677/6703=99...(14) QD TYR 70 + H TYR 70 OK 97 97 100 100 2.8-4.2 4.4=100 QE PHE 67 + H TYR 70 OK 93 95 100 98 6.6-7.1 5.6/6700=69...(7) Violated in 0 structures by 0.00 A. Peak 6702 from nnoeabs.peaks (3.84, 7.49, 118.24 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + H TYR 70 OK 100 100 100 100 4.7-4.9 6719/6722=85...(16) HA LEU 66 + H TYR 70 OK 87 87 100 100 3.9-4.4 9372/9399=61...(13) HA LEU 72 - H TYR 70 far 0 99 0 - 7.3-7.4 HD2 PRO 118 - H TYR 70 far 0 95 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 6703 from nnoeabs.peaks (8.63, 7.49, 118.24 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H TYR 70 OK 100 100 100 100 2.8-3.0 6696=87, 6694/6708=37...(18) Violated in 0 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (4.00, 7.49, 118.24 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 69 + H TYR 70 OK 100 100 100 100 3.6-3.6 3.6=100 HA MET 113 - H TYR 70 far 0 100 0 - 9.1-10.5 HA GLU 75 - H TYR 70 far 0 83 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (1.38, 7.49, 118.24 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 69 + H TYR 70 OK 100 100 100 100 2.4-3.4 1.8/6706=81, 4.6=75...(15) HG LEU 116 - H TYR 70 far 4 85 5 - 4.8-6.5 HB2 ARG 35 - H TYR 70 far 0 81 0 - 8.3-11.4 HB3 LEU 39 - H TYR 70 far 0 99 0 - 9.3-10.3 HB VAL 82 - H TYR 70 far 0 96 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6706 from nnoeabs.peaks (1.90, 7.49, 118.24 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 69 + H TYR 70 OK 100 100 100 100 2.1-3.1 1.8/6705=72, 4.6=67...(15) QE MET 68 - H TYR 70 far 0 100 0 - 5.5-5.8 HB3 GLN 111 - H TYR 70 far 0 99 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 6707 from nnoeabs.peaks (1.86, 7.49, 118.24 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + H TYR 70 OK 100 100 100 100 3.9-4.7 2.1/6708=81, 3.0/6706=70...(11) Violated in 19 structures by 0.17 A. Peak 6708 from nnoeabs.peaks (1.17, 7.49, 118.24 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + H TYR 70 OK 100 100 100 100 4.4-4.5 9923=71, 2037/3.6=66...(17) HG LEU 64 - H TYR 70 far 0 63 0 - 6.8-7.6 QD1 LEU 26 - H TYR 70 far 0 95 0 - 7.0-7.8 HB2 LEU 72 - H TYR 70 far 0 100 0 - 7.1-7.6 HB3 LEU 108 - H TYR 70 far 0 83 0 - 7.6-10.0 QG2 THR 92 - H TYR 70 far 0 96 0 - 8.6-9.5 HG2 LYS 76 - H TYR 70 far 0 100 0 - 9.0-11.5 Violated in 20 structures by 0.36 A. Peak 6709 from nnoeabs.peaks (1.01, 7.49, 118.24 ppm; 3.16 A): 2 out of 5 assignments used, quality = 0.92: QD1 LEU 116 + H TYR 70 OK 82 83 100 99 2.1-3.5 9399=32, 2.1/9403=30...(25) QD2 LEU 116 + H TYR 70 OK 53 100 55 97 2.9-4.8 2.1/9399=39, 9403=31...(19) ! QD2 LEU 69 - H TYR 70 far 0 100 0 - 4.2-4.5 HB2 LEU 116 - H TYR 70 far 0 63 0 - 4.4-6.5 HB2 LEU 39 - H TYR 70 far 0 60 0 - 9.0-10.1 Violated in 2 structures by 0.02 A. Peak 6710 from nnoeabs.peaks (4.33, 7.49, 118.24 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H TYR 70 OK 100 100 100 100 2.8-2.8 2.9=100 HA ASP 65 - H TYR 70 far 0 60 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 6711 from nnoeabs.peaks (3.15, 7.49, 118.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + H TYR 70 OK 100 100 100 100 2.6-3.5 3.6=98, 1.8/6712=72...(12) HA LEU 39 - H TYR 70 far 0 99 0 - 7.8-8.6 HA LEU 79 - H TYR 70 far 0 73 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 6712 from nnoeabs.peaks (2.73, 7.49, 118.24 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 70 + H TYR 70 OK 100 100 100 100 2.1-2.5 3.6=99, 1.8/6711=73...(13) HB3 GLU 120 - H TYR 70 far 0 100 0 - 7.8-11.4 HB2 PHE 38 - H TYR 70 far 0 100 0 - 8.1-9.9 HE2 LYS 76 - H TYR 70 far 0 60 0 - 9.5-13.1 HG3 MET 113 - H TYR 70 far 0 83 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 6715 from nnoeabs.peaks (8.30, 7.49, 118.24 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + H TYR 70 OK 100 100 100 100 2.6-2.7 6722=100, 2092/8522=45...(19) H LEU 39 - H TYR 70 far 0 68 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 6716 from nnoeabs.peaks (8.57, 7.49, 118.24 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + H TYR 70 OK 100 100 100 100 4.8-4.9 6732/6722=97...(14) Violated in 0 structures by 0.00 A. Peak 6717 from nnoeabs.peaks (8.30, 8.30, 122.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + H VAL 71 OK 100 100 - 100 Peak 6718 from nnoeabs.peaks (4.19, 8.30, 122.72 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: * HA PHE 67 + H VAL 71 OK 97 100 100 97 4.2-4.6 6700/6722=53...(12) HG1 THR 74 + H VAL 71 OK 73 73 100 99 4.2-4.7 8503/2.9=77...(13) HA PHE 38 - H VAL 71 far 0 71 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 6719 from nnoeabs.peaks (3.84, 8.30, 122.72 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.99: * HA MET 68 + H VAL 71 OK 99 100 100 99 3.4-3.6 8506/2092=61, 1957=55...(16) HA LEU 72 - H VAL 71 far 0 99 0 - 5.2-5.4 HA LEU 66 - H VAL 71 far 0 87 0 - 6.3-6.7 Violated in 20 structures by 0.09 A. Peak 6720 from nnoeabs.peaks (8.63, 8.30, 122.72 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H VAL 71 OK 100 100 100 100 3.8-4.0 6703/6722=71...(17) Violated in 0 structures by 0.00 A. Peak 6721 from nnoeabs.peaks (4.00, 8.30, 122.72 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + H VAL 71 OK 100 100 100 100 3.9-4.3 3.6/6722=100...(13) HA GLU 75 - H VAL 71 far 0 83 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 6722 from nnoeabs.peaks (7.49, 8.30, 122.72 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + H VAL 71 OK 100 100 100 100 2.6-2.7 6715=97, 8522/2092=45...(19) Violated in 0 structures by 0.00 A. Peak 6723 from nnoeabs.peaks (4.33, 8.30, 122.72 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H VAL 71 OK 100 100 100 100 3.5-3.5 3.6=100 HA ASP 65 - H VAL 71 far 0 60 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 6724 from nnoeabs.peaks (3.15, 8.30, 122.72 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + H VAL 71 OK 100 100 100 100 2.7-4.2 1.8/6725=80, 4.4=69...(11) HA LEU 79 - H VAL 71 far 0 73 0 - 8.8-9.4 HA LEU 39 - H VAL 71 far 0 99 0 - 9.1-10.2 Violated in 2 structures by 0.02 A. Peak 6725 from nnoeabs.peaks (2.73, 8.30, 122.72 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: * HB3 TYR 70 + H VAL 71 OK 99 100 100 99 3.3-4.0 1.8/6724=68, 4.4=58...(14) HB2 PHE 38 - H VAL 71 far 0 100 0 - 7.9-9.9 HB3 GLU 120 - H VAL 71 far 0 100 0 - 8.0-12.5 HE2 LYS 76 - H VAL 71 far 0 60 0 - 8.4-11.6 Violated in 7 structures by 0.08 A. Peak 6726 from nnoeabs.peaks (7.08, 8.30, 122.72 ppm; 5.17 A): 3 out of 3 assignments used, quality = 1.00: * QD TYR 70 + H VAL 71 OK 100 100 100 100 3.3-4.7 5.0=100 H MET 68 + H VAL 71 OK 97 97 100 100 4.8-4.9 2.9/6719=95...(19) QE PHE 67 + H VAL 71 OK 71 73 100 97 5.1-5.7 8523/2092=50...(10) Violated in 0 structures by 0.00 A. Peak 6728 from nnoeabs.peaks (2.97, 8.30, 122.72 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + H VAL 71 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 PHE 67 - H VAL 71 far 0 83 0 - 5.8-6.5 HB2 ASP 30 - H VAL 71 far 0 99 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 6729 from nnoeabs.peaks (1.67, 8.30, 122.72 ppm; 3.12 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 71 + H VAL 71 OK 100 100 100 100 2.4-2.6 2.1/2092=71, 2.1/6731=60...(23) HB2 MET 68 - H VAL 71 far 0 100 0 - 5.1-5.3 HG2 ARG 124 - H VAL 71 far 0 100 0 - 6.8-10.5 HB2 LEU 95 - H VAL 71 far 0 100 0 - 7.2-10.4 HG LEU 26 - H VAL 71 far 0 76 0 - 9.2-12.6 HG LEU 97 - H VAL 71 far 0 87 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 6730 from nnoeabs.peaks (0.24, 8.30, 122.72 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + H VAL 71 OK 100 100 100 100 2.1-2.5 2092=100, 2.1/6729=50...(29) Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (0.58, 8.30, 122.72 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 71 + H VAL 71 OK 100 100 100 100 3.7-3.8 2098=80, 2.1/2092=76...(25) QD1 LEU 66 - H VAL 71 far 0 99 0 - 6.6-7.4 Violated in 20 structures by 0.53 A. Peak 6732 from nnoeabs.peaks (8.57, 8.30, 122.72 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + H VAL 71 OK 100 100 100 100 2.7-2.9 3.4=96, 2097/2092=55...(18) Violated in 0 structures by 0.00 A. Peak 6733 from nnoeabs.peaks (8.00, 8.30, 122.72 ppm; 6.56 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H VAL 71 OK 100 100 100 100 3.4-4.2 6755=100, 3.0/6732=100...(18) Violated in 0 structures by 0.00 A. Peak 6734 from nnoeabs.peaks (8.57, 8.57, 117.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + H LEU 72 OK 100 100 - 100 H ASP 40 + H ASP 40 OK 67 67 - 100 Peak 6735 from nnoeabs.peaks (3.84, 8.57, 117.31 ppm; 3.70 A): 3 out of 4 assignments used, quality = 1.00: * HA MET 68 + H LEU 72 OK 100 100 100 100 3.5-4.1 8506/2097=59, 9874=57...(17) HA LEU 72 + H LEU 72 OK 99 99 100 100 2.8-2.8 2.9=100 HA LYS 36 + H ASP 40 OK 28 37 100 75 3.2-3.6 9790/860=20, ~10283=18...(14) HA LEU 66 - H LEU 72 far 0 87 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (4.00, 8.57, 117.31 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 69 + H LEU 72 OK 100 100 100 100 3.7-4.0 6753/3.0=59...(18) HA GLU 37 + H ASP 40 OK 43 44 100 96 3.7-4.2 3.6/6250=48, 883/3.3=37...(13) HA GLU 75 - H LEU 72 far 0 83 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 6739 from nnoeabs.peaks (8.30, 8.57, 117.31 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 71 + H LEU 72 OK 100 100 100 100 2.7-2.9 3.4=100 H LEU 39 + H ASP 40 OK 36 39 100 91 2.7-2.9 4.1=61, 4.3/6250=24...(11) Violated in 0 structures by 0.00 A. Peak 6740 from nnoeabs.peaks (2.97, 8.57, 117.31 ppm; 4.84 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 71 + H LEU 72 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 TYR 27 - H ASP 40 far 0 68 0 - 7.4-10.2 HB3 PHE 67 - H LEU 72 far 0 83 0 - 7.4-8.5 HB3 PHE 67 - H ASP 40 far 0 50 0 - 7.6-9.4 HB2 ASP 30 - H LEU 72 far 0 99 0 - 8.7-11.4 HB3 HIS 14 - H ASP 40 far 0 53 0 - 8.8-26.4 HB2 TYR 115 - H ASP 40 far 0 48 0 - 9.1-10.8 HA VAL 82 - H LEU 72 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 6741 from nnoeabs.peaks (1.67, 8.57, 117.31 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 71 + H LEU 72 OK 100 100 100 100 2.0-2.2 2091=86, 2.1/2097=68...(28) HB2 MET 68 - H LEU 72 far 15 100 15 - 4.3-4.7 HB2 LEU 95 - H LEU 72 far 0 100 0 - 6.7-9.5 HG LEU 26 - H ASP 40 far 0 44 0 - 6.9-9.5 HG2 ARG 124 - H LEU 72 far 0 100 0 - 8.5-11.8 HG LEU 97 - H LEU 72 far 0 87 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 6742 from nnoeabs.peaks (0.24, 8.57, 117.31 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 71 + H LEU 72 OK 100 100 100 100 3.6-3.7 2097=100, 2.1/2103=74...(32) QG2 VAL 71 - H ASP 40 far 0 68 0 - 9.3-10.7 Violated in 8 structures by 0.01 A. Peak 6743 from nnoeabs.peaks (0.58, 8.57, 117.31 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 71 + H LEU 72 OK 100 100 100 100 2.6-3.0 2103=100, 2.1/2097=69...(31) QD1 ILE 56 - H ASP 40 far 0 57 0 - 7.2-8.3 QD1 LEU 66 - H LEU 72 far 0 99 0 - 8.1-8.9 QD1 LEU 66 - H ASP 40 far 0 66 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 6744 from nnoeabs.peaks (3.85, 8.57, 117.31 ppm; 3.70 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 72 + H LEU 72 OK 100 100 100 100 2.8-2.8 2.9=100 HA MET 68 + H LEU 72 OK 99 99 100 100 3.5-4.1 8506/2097=57, 9874=56...(17) HA LYS 36 + H ASP 40 OK 40 50 100 81 3.2-3.6 6253/6269=24...(14) HA LEU 66 - H LEU 72 far 0 71 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6745 from nnoeabs.peaks (1.17, 8.57, 117.31 ppm; 3.60 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 72 + H LEU 72 OK 100 100 100 100 3.5-3.6 3.4=100 QD1 LEU 69 - H LEU 72 far 0 100 0 - 4.9-5.1 QD1 LEU 26 - H ASP 40 far 0 60 0 - 5.1-8.6 HG2 LYS 76 - H LEU 72 far 0 100 0 - 5.6-7.3 QG2 THR 92 - H LEU 72 far 0 96 0 - 8.1-8.7 HB3 LEU 108 - H LEU 72 far 0 83 0 - 8.8-11.1 QD1 LEU 26 - H LEU 72 far 0 95 0 - 9.8-11.0 HG LEU 64 - H LEU 72 far 0 63 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6746 from nnoeabs.peaks (1.81, 8.57, 117.31 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 72 + H LEU 72 OK 100 100 100 100 2.2-2.4 3.4=100 HG LEU 72 + H LEU 72 OK 73 73 100 100 2.3-4.2 2.1/2141=76, 2.1/2149=72...(42) HB3 MET 68 - H LEU 72 far 0 92 0 - 5.3-5.9 HD3 LYS 36 - H ASP 40 far 0 60 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (1.78, 8.57, 117.31 ppm; 3.19 A): 2 out of 5 assignments used, quality = 0.92: HB3 LEU 72 + H LEU 72 OK 73 73 100 100 2.2-2.4 3.4=83, 3.2/2141=46...(46) * HG LEU 72 + H LEU 72 OK 70 100 70 100 2.3-4.2 2.1/2141=63, 2.1/2149=59...(42) HG LEU 39 - H ASP 40 far 0 61 0 - 4.3-4.5 HG LEU 95 - H LEU 72 far 0 68 0 - 5.0-7.7 HB3 ARG 35 - H ASP 40 far 0 54 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 6748 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + H LEU 72 OK 100 100 100 100 1.8-3.4 2141=100, 2.1/2149=64...(38) QD1 LEU 72 + H LEU 72 OK 100 100 100 100 3.2-3.6 2149=96, 2.1/2141=69...(39) QD2 LEU 95 - H LEU 72 far 5 90 5 - 4.2-6.4 QG2 VAL 73 - H LEU 72 far 0 99 0 - 4.3-4.7 QG2 THR 74 - H LEU 72 far 0 78 0 - 5.5-5.8 QD1 LEU 108 - H LEU 72 far 0 92 0 - 7.2-9.0 QD1 LEU 79 - H LEU 72 far 0 83 0 - 7.9-10.8 QD2 LEU 126 - H LEU 72 far 0 60 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 6749 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + H LEU 72 OK 100 100 100 100 3.2-3.6 2149=96, 2.1/2141=69...(39) QD2 LEU 72 + H LEU 72 OK 100 100 100 100 1.8-3.4 2141=100, 2.1/2149=64...(38) QD2 LEU 95 - H LEU 72 far 4 83 5 - 4.2-6.4 QG2 VAL 73 - H LEU 72 far 0 100 0 - 4.3-4.7 QG2 THR 74 - H LEU 72 far 0 68 0 - 5.5-5.8 QD2 LEU 108 - H LEU 72 far 0 65 0 - 7.0-8.4 QD1 LEU 108 - H LEU 72 far 0 97 0 - 7.2-9.0 QD1 LEU 79 - H LEU 72 far 0 73 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 6750 from nnoeabs.peaks (8.00, 8.57, 117.31 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H LEU 72 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6751 from nnoeabs.peaks (8.22, 8.57, 117.31 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H LEU 72 OK 100 100 100 100 4.3-4.6 6773=100, 6772/3.6=100...(21) Violated in 0 structures by 0.00 A. Peak 6752 from nnoeabs.peaks (8.00, 8.00, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H VAL 73 OK 100 100 - 100 Peak 6753 from nnoeabs.peaks (4.00, 8.00, 116.53 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + H VAL 73 OK 100 100 100 100 3.3-4.3 8573/2179=67...(14) HA GLU 75 - H VAL 73 far 0 83 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 6754 from nnoeabs.peaks (4.33, 8.00, 116.53 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H VAL 73 OK 100 100 100 100 3.6-4.3 2060/6765=59...(14) HA3 GLY 77 - H VAL 73 far 0 60 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6755 from nnoeabs.peaks (8.30, 8.00, 116.53 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + H VAL 73 OK 100 100 100 100 3.4-4.2 6732/3.0=83...(18) Violated in 0 structures by 0.00 A. Peak 6757 from nnoeabs.peaks (8.57, 8.00, 116.53 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + H VAL 73 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6758 from nnoeabs.peaks (3.85, 8.00, 116.53 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 72 + H VAL 73 OK 100 100 100 100 3.4-3.6 3.6=100 HA MET 68 - H VAL 73 far 0 99 0 - 5.9-6.4 HA LEU 66 - H VAL 73 far 0 71 0 - 8.2-8.5 HB2 SER 127 - H VAL 73 far 0 99 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 6759 from nnoeabs.peaks (1.17, 8.00, 116.53 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 72 + H VAL 73 OK 100 100 100 100 2.9-4.0 1.8/6761=64, 4.4=53...(28) HG2 LYS 76 - H VAL 73 poor 20 100 20 - 4.2-6.6 QD1 LEU 69 - H VAL 73 far 15 100 15 - 4.3-5.2 HB3 LEU 108 - H VAL 73 far 0 83 0 - 7.2-9.8 QG2 THR 92 - H VAL 73 far 0 96 0 - 7.4-8.7 HG LEU 64 - H VAL 73 far 0 63 0 - 10.0-11.1 Violated in 6 structures by 0.09 A. Peak 6760 from nnoeabs.peaks (1.81, 8.00, 116.53 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 72 + H VAL 73 OK 100 100 100 100 2.4-3.2 1.8/6759=88, 4.4=78...(31) HG LEU 72 + H VAL 73 OK 40 73 55 100 4.6-5.5 2.1/2148=72, 3.0/6759=69...(19) HB3 MET 68 - H VAL 73 far 0 92 0 - 7.1-7.5 HB2 ARG 124 - H VAL 73 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 6761 from nnoeabs.peaks (1.78, 8.00, 116.53 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 72 + H VAL 73 OK 73 73 100 100 2.4-3.2 1.8/6759=83, 4.4=68...(31) ! HG LEU 72 - H VAL 73 far 5 100 5 - 4.6-5.5 HG LEU 95 - H VAL 73 far 0 68 0 - 6.5-9.0 HB2 ARG 124 - H VAL 73 far 0 89 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 6762 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + H VAL 73 OK 99 99 100 100 2.2-2.8 2179=99, 2.1/6765=70...(23) * QD2 LEU 72 + H VAL 73 OK 90 100 90 100 3.9-4.7 2148=62, 2141/3.0=55...(26) QG2 THR 74 + H VAL 73 OK 23 78 30 97 4.0-4.7 9956/3.0=40, 3.0/8572=40...(15) QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.9 QD2 LEU 95 - H VAL 73 far 0 90 0 - 4.9-7.9 QD1 LEU 79 - H VAL 73 far 0 83 0 - 5.6-8.5 QD1 LEU 108 - H VAL 73 far 0 92 0 - 6.5-8.5 QD2 LEU 126 - H VAL 73 far 0 60 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 6763 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + H VAL 73 OK 100 100 100 100 2.2-2.8 2179=100, 2.1/6765=70...(23) QD2 LEU 72 + H VAL 73 OK 90 100 90 100 3.9-4.7 2148=62, 2141/3.0=54...(26) QG2 THR 74 - H VAL 73 poor 20 68 30 96 4.0-4.7 3.0/8572=40, 9956/3.0=36...(15) ! QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.9 QD2 LEU 95 - H VAL 73 far 0 83 0 - 4.9-7.9 QD1 LEU 79 - H VAL 73 far 0 73 0 - 5.6-8.5 QD2 LEU 108 - H VAL 73 far 0 65 0 - 6.0-7.7 QD1 LEU 108 - H VAL 73 far 0 97 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 6764 from nnoeabs.peaks (3.19, 8.00, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H VAL 73 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 ARG 124 - H VAL 73 far 0 65 0 - 7.5-12.8 Violated in 0 structures by 0.00 A. Peak 6765 from nnoeabs.peaks (2.12, 8.00, 116.53 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + H VAL 73 OK 100 100 100 100 2.3-2.5 2.1/2179=67, 2.1/6766=57...(25) HB2 GLU 75 - H VAL 73 far 0 100 0 - 4.7-6.8 HG2 GLU 81 - H VAL 73 far 0 81 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 6766 from nnoeabs.peaks (0.11, 8.00, 116.53 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + H VAL 73 OK 100 100 100 100 3.7-3.8 2173=92, 2.1/2179=77...(26) Violated in 20 structures by 0.22 A. Peak 6767 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 73 + H VAL 73 OK 100 100 100 100 2.2-2.8 2179=100, 2.1/6765=70...(23) QD2 LEU 72 + H VAL 73 OK 89 99 90 100 3.9-4.7 2148=61, 2141/3.0=54...(26) QG2 THR 74 - H VAL 73 poor 19 63 30 - 4.0-4.7 QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.9 QD2 LEU 95 - H VAL 73 far 0 78 0 - 4.9-7.9 QD1 LEU 79 - H VAL 73 far 0 68 0 - 5.6-8.5 QD2 LEU 108 - H VAL 73 far 0 71 0 - 6.0-7.7 QD1 LEU 108 - H VAL 73 far 0 98 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 6768 from nnoeabs.peaks (8.22, 8.00, 116.53 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H VAL 73 OK 100 100 100 100 2.4-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 6769 from nnoeabs.peaks (8.41, 8.00, 116.53 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H VAL 73 OK 100 100 100 100 3.5-4.0 6788=100, 6790/3.2=81...(13) H TYR 117 - H VAL 73 far 0 97 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 6770 from nnoeabs.peaks (8.22, 8.22, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H THR 74 OK 100 100 - 100 Peak 6771 from nnoeabs.peaks (4.33, 8.22, 110.83 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H THR 74 OK 100 100 100 100 3.5-3.8 8480/2196=73...(9) HA3 GLY 77 - H THR 74 far 0 60 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 6772 from nnoeabs.peaks (2.97, 8.22, 110.83 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 71 + H THR 74 OK 100 100 100 100 3.6-4.1 2083=71, 8503/8610=66...(17) HA VAL 82 - H THR 74 far 0 97 0 - 8.1-8.6 HE3 LYS 85 - H THR 74 far 0 63 0 - 9.3-14.1 HE2 LYS 85 - H THR 74 far 0 76 0 - 9.6-13.6 Violated in 14 structures by 0.14 A. Peak 6773 from nnoeabs.peaks (8.57, 8.22, 110.83 ppm; 5.75 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + H THR 74 OK 100 100 100 100 4.3-4.6 3.6/6772=92...(21) H CYS 121 - H THR 74 far 0 71 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 6774 from nnoeabs.peaks (3.85, 8.22, 110.83 ppm; 5.44 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 72 + H THR 74 OK 100 100 100 100 4.5-4.9 6787/6790=92...(12) HA MET 68 - H THR 74 far 0 99 0 - 7.4-7.7 HB2 SER 127 - H THR 74 far 0 99 0 - 8.3-12.3 HA LEU 66 - H THR 74 far 0 71 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6775 from nnoeabs.peaks (8.00, 8.22, 110.83 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H THR 74 OK 100 100 100 100 2.4-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 6776 from nnoeabs.peaks (3.19, 8.22, 110.83 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H THR 74 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 124 - H THR 74 far 0 65 0 - 5.2-9.9 Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (2.12, 8.22, 110.83 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB VAL 73 + H THR 74 OK 100 100 100 100 2.5-2.6 2.1/6778=59, 6765/3.2=54...(25) HB2 GLU 75 + H THR 74 OK 40 100 40 99 4.3-6.0 6795/6790=62...(17) HG2 GLU 81 - H THR 74 far 0 81 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 6778 from nnoeabs.peaks (0.11, 8.22, 110.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + H THR 74 OK 100 100 100 100 2.8-3.1 2178=92, 2.1/2184=64...(26) Violated in 0 structures by 0.00 A. Peak 6779 from nnoeabs.peaks (0.76, 8.22, 110.83 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * QG2 VAL 73 + H THR 74 OK 100 100 100 100 3.9-4.0 2184=65, 2.1/6778=59...(22) QG2 THR 74 + H THR 74 OK 63 63 100 100 2.1-2.4 4.0=63, 3.0/8610=63...(20) QD2 LEU 72 - H THR 74 far 0 99 0 - 5.5-6.1 QD1 LEU 72 - H THR 74 far 0 100 0 - 5.6-6.9 QD1 LEU 79 - H THR 74 far 0 68 0 - 5.8-8.1 QD2 LEU 95 - H THR 74 far 0 78 0 - 7.2-9.8 QD2 LEU 108 - H THR 74 far 0 71 0 - 8.3-9.9 QD1 LEU 108 - H THR 74 far 0 98 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 6780 from nnoeabs.peaks (3.40, 8.22, 110.83 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 74 + H THR 74 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 TYR 112 - H THR 74 far 0 98 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (3.71, 8.22, 110.83 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + H THR 74 OK 100 100 100 100 3.6-3.6 2.1/2196=84, 4.0=83...(16) HA ILE 91 - H THR 74 far 0 93 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 6782 from nnoeabs.peaks (0.78, 8.22, 110.83 ppm; 3.04 A): 2 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + H THR 74 OK 100 100 100 100 2.1-2.4 2196=91, 3.0/8610=50...(20) QG2 VAL 73 + H THR 74 OK 28 63 45 98 3.9-4.0 2.1/6778=45, 2.1/6777=37...(22) QD2 LEU 126 - H THR 74 far 0 99 0 - 5.1-7.6 QD2 LEU 72 - H THR 74 far 0 78 0 - 5.5-6.1 QD1 LEU 72 - H THR 74 far 0 68 0 - 5.6-6.9 QD1 LEU 79 - H THR 74 far 0 100 0 - 5.8-8.1 QD2 LEU 95 - H THR 74 far 0 99 0 - 7.2-9.8 QG1 VAL 80 - H THR 74 far 0 95 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 6783 from nnoeabs.peaks (8.41, 8.22, 110.83 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H THR 74 OK 100 100 100 100 2.4-2.5 3.2=100 H TYR 117 - H THR 74 far 0 97 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (6.79, 8.22, 110.83 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 76 + H THR 74 OK 100 100 100 100 4.1-4.3 6799/6790=78, 6803=65...(14) QE TYR 112 + H THR 74 OK 87 99 100 88 3.9-4.9 8552/6778=38...(10) QD PHE 67 - H THR 74 far 0 57 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 6785 from nnoeabs.peaks (8.41, 8.41, 125.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 Peak 6786 from nnoeabs.peaks (2.97, 8.41, 125.14 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 71 + H GLU 75 OK 100 100 100 100 3.6-4.3 8503/8628=72...(13) HA VAL 82 - H GLU 75 far 0 97 0 - 8.0-8.7 HE2 LYS 85 - H GLU 75 far 0 76 0 - 8.5-12.8 HE3 LYS 85 - H GLU 75 far 0 63 0 - 8.7-13.5 Violated in 5 structures by 0.01 A. Peak 6787 from nnoeabs.peaks (3.85, 8.41, 125.14 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + H GLU 75 OK 100 100 100 100 3.2-3.8 2216/6796=60...(15) HA MET 68 - H GLU 75 far 0 99 0 - 7.8-8.3 HB2 SER 127 - H GLU 75 far 0 99 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 6788 from nnoeabs.peaks (8.00, 8.41, 125.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H GLU 75 OK 100 100 100 100 3.5-4.0 6769=72, 3.2/6790=69...(13) Violated in 6 structures by 0.01 A. Peak 6789 from nnoeabs.peaks (3.19, 8.41, 125.14 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H GLU 75 OK 100 100 100 100 4.2-4.5 3.6/6790=87, 3.0/6788=85...(19) HD3 ARG 124 - H GLU 75 far 0 65 0 - 6.2-10.3 Violated in 0 structures by 0.00 A. Peak 6790 from nnoeabs.peaks (8.22, 8.41, 125.14 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + H GLU 75 OK 100 100 100 100 2.4-2.5 3.2=97, 8610/8628=47...(15) H GLY 125 - H GLU 75 far 0 99 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 6791 from nnoeabs.peaks (3.40, 8.41, 125.14 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + H GLU 75 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6792 from nnoeabs.peaks (3.71, 8.41, 125.14 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + H GLU 75 OK 100 100 100 100 3.9-4.1 2.1/6793=88, 2.8/8628=78...(12) HA ILE 91 - H GLU 75 far 0 93 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 6793 from nnoeabs.peaks (0.78, 8.41, 125.14 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + H GLU 75 OK 100 100 100 100 3.8-4.0 2200=82, 2196/6790=53...(13) QD1 LEU 72 - H GLU 75 far 0 68 0 - 4.4-6.8 QD2 LEU 126 - H GLU 75 far 0 99 0 - 5.0-7.6 QD2 LEU 72 - H GLU 75 far 0 78 0 - 5.1-5.7 QG2 VAL 73 - H GLU 75 far 0 63 0 - 5.2-5.4 QD1 LEU 79 - H GLU 75 far 0 100 0 - 7.5-9.6 QD2 LEU 95 - H GLU 75 far 0 99 0 - 7.7-10.4 Violated in 20 structures by 0.61 A. Peak 6794 from nnoeabs.peaks (3.98, 8.41, 125.14 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.9 2.9=94, 3.0/6795=47...(12) HA LEU 69 - H GLU 75 far 0 83 0 - 7.1-7.7 HA3 GLY 94 - H GLU 75 far 0 81 0 - 8.4-10.2 HB3 SER 127 - H GLU 75 far 0 97 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 6795 from nnoeabs.peaks (2.12, 8.41, 125.14 ppm; 2.75 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + H GLU 75 OK 100 100 100 100 2.1-3.6 2209=74, 1.8/6796=60...(24) HB VAL 73 - H GLU 75 far 0 100 0 - 4.6-4.8 HG2 GLU 81 - H GLU 75 far 0 85 0 - 7.2-10.4 Violated in 4 structures by 0.15 A. Peak 6796 from nnoeabs.peaks (1.98, 8.41, 125.14 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 75 + H GLU 75 OK 100 100 100 100 2.2-3.6 2217=87, 1.8/6795=71...(20) HB3 GLU 90 - H GLU 75 far 0 60 0 - 7.6-9.2 HB3 ARG 124 - H GLU 75 far 0 100 0 - 8.1-10.0 Violated in 16 structures by 0.48 A. Peak 6797 from nnoeabs.peaks (2.20, 8.41, 125.14 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 100 100 100 100 3.4-3.9 2224=100, 1.8/2231=79...(19) Violated in 17 structures by 0.17 A. Peak 6798 from nnoeabs.peaks (2.29, 8.41, 125.14 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H GLU 75 OK 100 100 100 100 2.5-3.1 2231=100, 1.8/2224=70...(24) HG2 GLU 120 - H GLU 75 far 0 97 0 - 7.0-11.1 HG3 GLU 120 - H GLU 75 far 0 68 0 - 7.2-10.9 HG3 GLU 81 - H GLU 75 far 0 100 0 - 7.2-10.3 HG2 GLU 90 - H GLU 75 far 0 90 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 6799 from nnoeabs.peaks (6.79, 8.41, 125.14 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + H GLU 75 OK 100 100 100 100 2.5-2.7 6805=83, 6807/6795=40...(18) QE TYR 112 - H GLU 75 far 0 99 0 - 6.2-7.0 QD PHE 67 - H GLU 75 far 0 57 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 6800 from nnoeabs.peaks (6.79, 6.79, 115.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + H LYS 76 OK 100 100 - 100 Peak 6801 from nnoeabs.peaks (3.85, 6.79, 115.56 ppm; 5.91 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + H LYS 76 OK 100 100 100 100 3.8-4.3 6787/6799=98...(10) HB2 SER 127 - H LYS 76 far 0 99 0 - 9.5-12.9 HA MET 68 - H LYS 76 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 6802 from nnoeabs.peaks (3.19, 6.79, 115.56 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H LYS 76 OK 100 100 100 100 3.6-3.9 8804/8823=63, 2163=62...(20) HD3 ARG 124 - H LYS 76 far 0 65 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 6803 from nnoeabs.peaks (8.22, 6.79, 115.56 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H LYS 76 OK 100 100 100 100 4.1-4.3 6790/6799=91...(14) Violated in 0 structures by 0.00 A. Peak 6804 from nnoeabs.peaks (3.40, 6.79, 115.56 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + H LYS 76 OK 100 100 100 100 4.1-4.4 3.6/6799=88...(9) Violated in 0 structures by 0.00 A. Peak 6805 from nnoeabs.peaks (8.41, 6.79, 115.56 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H LYS 76 OK 100 100 100 100 2.5-2.7 6799=100, 6795/6807=46...(18) Violated in 0 structures by 0.00 A. Peak 6806 from nnoeabs.peaks (3.98, 6.79, 115.56 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + H LYS 76 OK 100 100 100 100 3.5-3.5 3.6=100 HA LEU 69 - H LYS 76 far 0 83 0 - 8.0-8.8 HA3 GLY 94 - H LYS 76 far 0 81 0 - 8.7-10.2 HB3 SER 127 - H LYS 76 far 0 97 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 6807 from nnoeabs.peaks (2.12, 6.79, 115.56 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + H LYS 76 OK 100 100 100 100 3.5-4.1 2215=84, 1.8/6808=73...(19) HG2 GLU 81 - H LYS 76 far 0 85 0 - 5.4-8.7 HB VAL 73 - H LYS 76 far 0 100 0 - 5.5-5.9 Violated in 17 structures by 0.18 A. Peak 6808 from nnoeabs.peaks (1.98, 6.79, 115.56 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 75 + H LYS 76 OK 100 100 100 100 3.4-4.2 2223=95, 1.8/6807=71...(20) HB3 GLU 90 - H LYS 76 far 0 60 0 - 6.2-7.8 HB3 ARG 124 - H LYS 76 far 0 100 0 - 9.6-11.2 Violated in 19 structures by 0.49 A. Peak 6809 from nnoeabs.peaks (2.20, 6.79, 115.56 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + H LYS 76 OK 100 100 100 100 2.1-2.7 2230=100, 1.8/2237=95...(18) Violated in 0 structures by 0.00 A. Peak 6810 from nnoeabs.peaks (2.29, 6.79, 115.56 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H LYS 76 OK 100 100 100 100 2.4-2.8 2237=99, 2231/6799=84...(23) HG3 GLU 81 - H LYS 76 far 0 100 0 - 5.7-8.7 HG2 GLU 90 - H LYS 76 far 0 90 0 - 6.9-9.4 HG3 GLU 120 - H LYS 76 far 0 68 0 - 8.6-12.0 HG2 GLU 120 - H LYS 76 far 0 97 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 6811 from nnoeabs.peaks (4.15, 6.79, 115.56 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 76 + H LYS 76 OK 100 100 100 100 2.8-2.9 3.0=100 HG1 THR 74 - H LYS 76 far 0 87 0 - 4.6-5.3 HA TRP 88 - H LYS 76 far 0 87 0 - 7.9-9.0 HA LEU 126 - H LYS 76 far 0 100 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 6812 from nnoeabs.peaks (1.46, 6.79, 115.56 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + H LYS 76 OK 100 100 100 100 3.6-3.6 1.8/6813=66, 4.0=56...(24) HG LEU 126 - H LYS 76 far 0 100 0 - 6.3-9.9 Violated in 20 structures by 0.28 A. Peak 6813 from nnoeabs.peaks (1.86, 6.79, 115.56 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + H LYS 76 OK 100 100 100 100 2.4-2.7 1.8/6812=77, 4.0=65...(28) HB3 LEU 126 - H LYS 76 far 0 89 0 - 6.8-9.2 HB3 LYS 85 - H LYS 76 far 0 100 0 - 8.1-10.5 HG LEU 69 - H LYS 76 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 6814 from nnoeabs.peaks (1.16, 6.79, 115.56 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + H LYS 76 OK 100 100 100 100 1.8-3.1 2273=73, 1.8/2284=64...(35) HB2 LEU 72 - H LYS 76 far 0 100 0 - 4.6-5.6 QD1 LEU 69 - H LYS 76 far 0 100 0 - 8.1-8.6 QG2 THR 92 - H LYS 76 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 6815 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 76 + H LYS 76 OK 100 100 100 100 3.0-4.1 2284=82, 1.8/6814=74...(33) HD2 LYS 76 + H LYS 76 OK 85 100 85 100 2.9-4.6 1.8/6817=66, 2296/3.0=61...(40) HG3 LYS 85 - H LYS 76 far 0 99 0 - 7.0-8.7 HB3 LEU 79 - H LYS 76 far 0 76 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 6816 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 76 + H LYS 76 OK 100 100 100 100 3.0-4.1 2284=81, 1.8/6814=73...(33) * HD2 LYS 76 + H LYS 76 OK 85 100 85 100 2.9-4.6 1.8/6817=65, 2296/3.0=61...(40) HG3 LYS 85 - H LYS 76 far 0 97 0 - 7.0-8.7 HB3 LEU 79 - H LYS 76 far 0 85 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 6817 from nnoeabs.peaks (1.34, 6.79, 115.56 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + H LYS 76 OK 100 100 100 100 2.8-4.5 2306=74, 2245/3.0=64...(35) HB VAL 82 - H LYS 76 far 0 71 0 - 6.2-7.3 HG2 LYS 85 - H LYS 76 far 0 73 0 - 8.1-10.1 Violated in 17 structures by 0.20 A. Peak 6820 from nnoeabs.peaks (7.36, 6.79, 115.56 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H LYS 76 OK 100 100 100 100 2.4-2.5 6822=100, 6834/8669=35...(16) Violated in 0 structures by 0.00 A. Peak 6821 from nnoeabs.peaks (7.36, 7.36, 102.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H GLY 77 OK 100 100 - 100 Peak 6822 from nnoeabs.peaks (6.79, 7.36, 102.81 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 76 + H GLY 77 OK 99 100 100 99 2.4-2.5 6820=91, 8669/6834=31...(16) QE TYR 112 - H GLY 77 far 0 99 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (4.15, 7.36, 102.81 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 76 + H GLY 77 OK 100 100 100 100 3.4-3.5 3.6=100 HG1 THR 74 - H GLY 77 far 0 87 0 - 5.3-5.8 HA LEU 126 - H GLY 77 far 0 100 0 - 6.4-9.1 HA TRP 88 - H GLY 77 far 0 87 0 - 9.0-10.0 HA GLU 120 - H GLY 77 far 0 97 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6824 from nnoeabs.peaks (1.46, 7.36, 102.81 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + H GLY 77 OK 100 100 100 100 4.0-4.2 4.6=100 HG LEU 126 + H GLY 77 OK 25 100 25 99 4.6-8.2 2.1/8673=81, ~10258=48...(10) Violated in 0 structures by 0.00 A. Peak 6825 from nnoeabs.peaks (1.86, 7.36, 102.81 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + H GLY 77 OK 100 100 100 100 2.9-3.2 4.6=100 HB3 LEU 126 + H GLY 77 OK 57 89 65 99 4.7-7.2 3.1/8673=80, ~10258=47...(10) HB3 LYS 85 - H GLY 77 far 0 100 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 6827 from nnoeabs.peaks (1.53, 7.36, 102.81 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.87: * HG3 LYS 76 + H GLY 77 OK 78 100 80 98 4.7-5.5 2284/6822=69...(12) HD2 LYS 76 + H GLY 77 OK 39 100 40 98 4.6-5.8 2296/3.6=71...(12) HG3 LYS 85 - H GLY 77 far 0 99 0 - 6.5-7.7 HB3 LEU 79 - H GLY 77 far 0 76 0 - 7.9-8.7 QB ALA 135 - H GLY 77 far 0 100 0 - 9.7-10.3 Violated in 20 structures by 0.22 A. Peak 6832 from nnoeabs.peaks (3.51, 7.36, 102.81 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + H GLY 77 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6833 from nnoeabs.peaks (4.35, 7.36, 102.81 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + H GLY 77 OK 100 100 100 100 2.6-2.9 3.0=100 HA TYR 70 - H GLY 77 far 0 60 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6834 from nnoeabs.peaks (8.34, 7.36, 102.81 ppm; 3.08 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 78 + H GLY 77 OK 99 100 100 99 1.6-2.3 6836=96, 8692/8681=35...(11) Violated in 0 structures by 0.00 A. Peak 6835 from nnoeabs.peaks (8.34, 8.34, 110.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + H GLY 78 OK 100 100 - 100 Peak 6836 from nnoeabs.peaks (7.36, 8.34, 110.56 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H GLY 78 OK 100 100 100 100 1.6-2.3 6834=100, 8681/8692=36...(11) Violated in 0 structures by 0.00 A. Peak 6837 from nnoeabs.peaks (3.51, 8.34, 110.56 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + H GLY 78 OK 100 100 100 100 3.0-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6838 from nnoeabs.peaks (4.35, 8.34, 110.56 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + H GLY 78 OK 100 100 100 100 2.8-3.5 3.6=100 HA TYR 70 - H GLY 78 far 0 60 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 6839 from nnoeabs.peaks (3.08, 8.34, 110.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + H GLY 78 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6840 from nnoeabs.peaks (4.28, 8.34, 110.56 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + H GLY 78 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (8.82, 8.34, 110.56 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H GLY 78 OK 100 100 100 100 4.3-4.5 4.4=100 Violated in 11 structures by 0.02 A. Peak 6842 from nnoeabs.peaks (8.82, 8.82, 121.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 6843 from nnoeabs.peaks (8.34, 8.82, 121.54 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + H LEU 79 OK 100 100 100 100 4.3-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 6844 from nnoeabs.peaks (3.08, 8.82, 121.54 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + H LEU 79 OK 100 100 100 100 2.3-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 6845 from nnoeabs.peaks (4.28, 8.82, 121.54 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 78 + H LEU 79 OK 100 100 100 100 2.5-2.9 3.6=100 HA PRO 118 - H LEU 79 far 0 100 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 6846 from nnoeabs.peaks (3.12, 8.82, 121.54 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H LEU 79 OK 100 100 100 100 2.7-2.8 2.8=100 HA VAL 80 - H LEU 79 far 0 97 0 - 5.2-5.6 HB2 TYR 70 - H LEU 79 far 0 73 0 - 7.1-9.3 HD2 ARG 109 - H LEU 79 far 0 97 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 6847 from nnoeabs.peaks (1.59, 8.82, 121.54 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + H LEU 79 OK 100 100 100 100 2.2-2.9 3.6=100 HB2 LEU 126 + H LEU 79 OK 23 65 55 65 3.1-7.1 3.1/10350=50...(5) HG3 ARG 124 - H LEU 79 far 0 85 0 - 7.3-9.3 HG3 ARG 109 - H LEU 79 far 0 89 0 - 7.7-11.0 HB2 LEU 87 - H LEU 79 far 0 83 0 - 8.2-11.8 HD3 LYS 85 - H LEU 79 far 0 81 0 - 8.2-11.8 HD2 LYS 85 - H LEU 79 far 0 60 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (1.55, 8.82, 121.54 ppm; 4.10 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + H LEU 79 OK 100 100 100 100 2.2-3.6 3.6=100 HB2 LEU 126 + H LEU 79 OK 33 85 55 70 3.1-7.1 3.1/10350=50...(6) QB ALA 135 - H LEU 79 far 0 65 0 - 6.8-7.5 HG3 ARG 124 - H LEU 79 far 0 65 0 - 7.3-9.3 HG3 ARG 109 - H LEU 79 far 0 60 0 - 7.7-11.0 HG2 ARG 109 - H LEU 79 far 0 95 0 - 8.1-10.3 HG3 LYS 76 - H LEU 79 far 0 76 0 - 8.1-10.4 HD3 LYS 85 - H LEU 79 far 0 71 0 - 8.2-11.8 HD2 LYS 76 - H LEU 79 far 0 85 0 - 8.4-10.7 HD2 LYS 85 - H LEU 79 far 0 89 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 6849 from nnoeabs.peaks (1.31, 8.82, 121.54 ppm; 5.36 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H LEU 79 OK 100 100 100 100 2.5-4.6 4.7=100 HG12 ILE 83 - H LEU 79 far 0 100 0 - 7.5-8.4 HG2 LYS 85 - H LEU 79 far 0 95 0 - 9.1-10.1 HG LEU 87 - H LEU 79 far 0 99 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (0.62, 8.82, 121.54 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.99: * QD2 LEU 79 + H LEU 79 OK 96 100 100 96 3.1-4.2 2389=48, 2.1/6851=34...(9) QD1 LEU 126 + H LEU 79 OK 74 87 90 95 2.4-5.4 8711/3.6=44, 10350=44...(10) Violated in 5 structures by 0.02 A. Peak 6851 from nnoeabs.peaks (0.78, 8.82, 121.54 ppm; 3.52 A): 3 out of 8 assignments used, quality = 0.99: * QD1 LEU 79 + H LEU 79 OK 92 100 100 92 3.9-4.3 4.2=58, 2398/2.8=49...(8) QG2 THR 74 + H LEU 79 OK 84 100 100 84 3.6-4.2 8705/3.6=32, 8700/4.4=27...(9) QD2 LEU 126 + H LEU 79 OK 25 98 35 72 2.9-6.6 2.1/10350=42...(8) QG2 VAL 73 - H LEU 79 far 0 68 0 - 4.7-5.2 QG1 VAL 80 - H LEU 79 far 0 92 0 - 5.8-6.1 QD1 ILE 136 - H LEU 79 far 0 71 0 - 7.2-9.1 QD1 LEU 72 - H LEU 79 far 0 73 0 - 9.5-10.7 QD2 LEU 72 - H LEU 79 far 0 83 0 - 9.7-10.4 Violated in 6 structures by 0.02 A. Peak 6852 from nnoeabs.peaks (8.49, 8.82, 121.54 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 80 + H LEU 79 OK 99 100 100 99 2.6-3.1 4.7=93, 6860/2389=47...(7) H LYS 123 - H LEU 79 far 0 65 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6854 from nnoeabs.peaks (8.49, 8.49, 116.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H VAL 80 OK 100 100 - 100 Peak 6855 from nnoeabs.peaks (8.82, 8.49, 116.11 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H VAL 80 OK 100 100 100 100 2.6-3.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 6856 from nnoeabs.peaks (3.12, 8.49, 116.11 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H VAL 80 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 80 + H VAL 80 OK 97 97 100 100 2.7-2.8 2.8=100 HD2 ARG 109 - H VAL 80 far 0 97 0 - 7.5-10.5 HB2 TYR 70 - H VAL 80 far 0 73 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 6857 from nnoeabs.peaks (1.59, 8.49, 116.11 ppm; 5.56 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + H VAL 80 OK 100 100 100 100 2.3-4.0 4.1=100 HB2 LEU 126 - H VAL 80 lone 6 65 55 18 3.9-8.5 6847/6852=14, ~8775=2 HG3 ARG 109 - H VAL 80 far 0 89 0 - 6.5-10.2 HD3 LYS 85 - H VAL 80 far 0 81 0 - 8.2-10.8 HD2 LYS 85 - H VAL 80 far 0 60 0 - 8.7-10.8 HB2 LEU 87 - H VAL 80 far 0 83 0 - 8.7-11.8 HG3 ARG 124 - H VAL 80 far 0 85 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 6858 from nnoeabs.peaks (1.55, 8.49, 116.11 ppm; 4.83 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + H VAL 80 OK 100 100 100 100 2.1-3.9 4.1=100 QB ALA 135 + H VAL 80 OK 59 65 100 90 4.6-5.4 9646/2.8=46...(8) HB2 LEU 126 - H VAL 80 poor 7 85 40 21 3.9-8.5 6848/6852=14, 2374/3.6=4 HG3 ARG 109 - H VAL 80 far 0 60 0 - 6.5-10.2 HG2 ARG 109 - H VAL 80 far 0 95 0 - 7.1-9.1 HD3 LYS 85 - H VAL 80 far 0 71 0 - 8.2-10.8 HD2 LYS 85 - H VAL 80 far 0 89 0 - 8.7-10.8 HG3 LYS 76 - H VAL 80 far 0 76 0 - 9.2-11.6 HG3 ARG 124 - H VAL 80 far 0 65 0 - 9.6-11.7 HD2 LYS 76 - H VAL 80 far 0 85 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 6859 from nnoeabs.peaks (1.31, 8.49, 116.11 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H VAL 80 OK 100 100 100 100 1.8-3.4 2.1/6860=100...(20) HG12 ILE 83 + H VAL 80 OK 100 100 100 100 6.3-7.0 2.1/10028=96, ~8742=94...(21) HG2 LYS 85 - H VAL 80 far 0 95 0 - 8.4-8.9 HG LEU 87 - H VAL 80 far 0 99 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 6860 from nnoeabs.peaks (0.62, 8.49, 116.11 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.96: * QD2 LEU 79 + H VAL 80 OK 96 100 100 96 3.1-4.2 2389/6852=38...(18) QD1 LEU 126 - H VAL 80 far 13 87 15 - 4.1-6.9 Violated in 0 structures by 0.00 A. Peak 6861 from nnoeabs.peaks (0.78, 8.49, 116.11 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 79 + H VAL 80 OK 100 100 100 100 2.6-4.3 2.1/6860=75, 2398/3.6=56...(24) QG1 VAL 80 + H VAL 80 OK 92 92 100 100 3.7-3.8 4.0=100 QD2 LEU 126 - H VAL 80 far 15 98 15 - 4.5-8.0 QD1 ILE 136 - H VAL 80 far 0 71 0 - 5.5-7.0 QG2 THR 74 - H VAL 80 far 0 100 0 - 5.9-6.6 QG2 VAL 73 - H VAL 80 far 0 68 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 6862 from nnoeabs.peaks (3.13, 8.49, 116.11 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H VAL 80 OK 100 100 100 100 2.7-2.8 2.8=100 HA LEU 79 + H VAL 80 OK 97 97 100 100 3.5-3.6 3.6=100 HD2 ARG 109 - H VAL 80 far 0 78 0 - 7.5-10.5 HB2 TYR 70 - H VAL 80 far 0 95 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 6863 from nnoeabs.peaks (1.82, 8.49, 116.11 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + H VAL 80 OK 100 100 100 100 2.4-2.7 3.7=100 HB3 LEU 126 - H VAL 80 far 4 76 5 - 4.1-7.8 HB2 ARG 124 - H VAL 80 far 0 90 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 6864 from nnoeabs.peaks (0.80, 8.49, 116.11 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + H VAL 80 OK 100 100 100 100 3.7-3.8 2419=98, 2.1/6865=83...(16) QD1 LEU 79 + H VAL 80 OK 91 92 100 99 2.6-4.3 2.1/6860=64, 2398/3.6=42...(24) QD2 LEU 126 - H VAL 80 far 5 99 5 - 4.5-8.0 QG2 THR 74 - H VAL 80 far 0 95 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 6865 from nnoeabs.peaks (0.89, 8.49, 116.11 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + H VAL 80 OK 100 100 100 100 2.1-2.5 2425=90, 2426/2.8=61...(14) QG2 ILE 136 - H VAL 80 far 0 97 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6866 from nnoeabs.peaks (7.33, 8.49, 116.11 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H VAL 80 OK 100 100 100 100 2.8-2.9 3.5=100 H ARG 109 - H VAL 80 far 0 93 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6868 from nnoeabs.peaks (7.33, 7.33, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 6870 from nnoeabs.peaks (3.12, 7.33, 120.34 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 79 + H GLU 81 OK 99 100 100 99 4.0-4.6 3.0/8778=68...(11) HA VAL 80 + H GLU 81 OK 97 97 100 100 3.5-3.6 3.6=100 HD2 ARG 109 - H GLU 81 far 0 97 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (8.49, 7.33, 120.34 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H GLU 81 OK 100 100 100 100 2.8-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 6872 from nnoeabs.peaks (3.13, 7.33, 120.34 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 80 + H GLU 81 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 79 + H GLU 81 OK 96 97 100 99 4.0-4.6 3.0/8778=68...(10) HD2 ARG 109 - H GLU 81 far 0 78 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 6873 from nnoeabs.peaks (1.82, 7.33, 120.34 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 80 + H GLU 81 OK 100 100 100 100 2.4-2.9 2.1/6874=74, 2418=70...(14) HB3 LEU 126 - H GLU 81 far 4 76 5 - 4.3-7.5 HB2 ARG 124 - H GLU 81 far 0 90 0 - 9.3-11.9 HD3 LYS 86 - H GLU 81 far 0 89 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (0.80, 7.33, 120.34 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + H GLU 81 OK 100 100 100 100 3.0-3.7 2424=83, 2.1/6873=60...(16) QD1 LEU 79 - H GLU 81 far 0 92 0 - 4.5-5.6 QD2 LEU 126 - H GLU 81 far 0 99 0 - 5.2-7.9 QG2 THR 74 - H GLU 81 far 0 95 0 - 6.5-7.0 Violated in 12 structures by 0.12 A. Peak 6875 from nnoeabs.peaks (0.89, 7.33, 120.34 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + H GLU 81 OK 100 100 100 100 3.7-4.1 2.1/6874=79, 2.1/6873=72...(15) QG2 ILE 136 - H GLU 81 far 0 97 0 - 9.8-10.5 Violated in 14 structures by 0.07 A. Peak 6876 from nnoeabs.peaks (4.02, 7.33, 120.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.8 2.9=100 HA MET 113 - H GLU 81 far 0 76 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 6877 from nnoeabs.peaks (1.74, 7.33, 120.34 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + H GLU 81 OK 99 100 100 99 2.1-2.9 4.0=56, 3.0/6880=47...(20) HB3 GLU 81 + H GLU 81 OK 95 96 100 99 2.2-3.6 4.0=56, 3.0/6880=47...(21) HB ILE 83 - H GLU 81 far 0 93 0 - 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 6878 from nnoeabs.peaks (1.73, 7.33, 120.34 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + H GLU 81 OK 99 100 100 99 2.2-3.6 4.0=55, 3.0/6880=46...(22) HB2 GLU 81 + H GLU 81 OK 95 96 100 99 2.1-2.9 4.0=55, 3.0/6880=46...(20) HB ILE 83 - H GLU 81 far 0 68 0 - 5.0-5.5 HB2 LYS 85 - H GLU 81 far 0 65 0 - 6.9-8.9 HD2 LYS 86 - H GLU 81 far 0 68 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 6879 from nnoeabs.peaks (2.14, 7.33, 120.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + H GLU 81 OK 100 100 100 100 3.6-4.6 2455=100, 1.8/6880=83...(16) HB VAL 73 - H GLU 81 far 0 81 0 - 7.7-8.3 Violated in 19 structures by 0.38 A. Peak 6880 from nnoeabs.peaks (2.29, 7.33, 120.34 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + H GLU 81 OK 100 100 100 100 2.6-4.4 2462=93, 1.8/2455=68...(18) HG2 GLU 131 - H GLU 81 far 0 95 0 - 5.7-9.4 HG2 GLU 120 - H GLU 81 far 0 96 0 - 6.4-9.5 HG3 GLU 120 - H GLU 81 far 0 63 0 - 6.6-10.2 HB3 MET 113 - H GLU 81 far 0 90 0 - 9.3-13.1 HG3 GLU 75 - H GLU 81 far 0 100 0 - 9.6-10.7 Violated in 17 structures by 0.38 A. Peak 6881 from nnoeabs.peaks (7.63, 7.33, 120.34 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H GLU 81 OK 100 100 100 100 2.6-2.9 6887=92, 2437/2.9=48...(25) Violated in 0 structures by 0.00 A. Peak 6882 from nnoeabs.peaks (7.90, 7.33, 120.34 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + H GLU 81 OK 100 100 100 100 3.9-4.4 6902=93, 6897/6881=87...(18) HD22 ASN 139 - H GLU 81 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 6883 from nnoeabs.peaks (7.63, 7.63, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H VAL 82 OK 100 100 - 100 Peak 6884 from nnoeabs.peaks (3.12, 7.63, 118.66 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H VAL 82 OK 100 100 100 100 3.4-3.8 2363=81, 10006/6896=68...(12) HA VAL 80 + H VAL 82 OK 96 97 100 100 4.5-5.0 3.6/6881=70...(19) HD2 ARG 109 - H VAL 82 far 0 97 0 - 9.0-10.9 HA ALA 105 - H VAL 82 far 0 92 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 6885 from nnoeabs.peaks (8.49, 7.63, 118.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H VAL 82 OK 100 100 100 100 4.2-4.8 3.5/6881=100...(17) Violated in 0 structures by 0.00 A. Peak 6886 from nnoeabs.peaks (3.13, 7.63, 118.66 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H VAL 82 OK 100 100 100 100 4.5-5.0 3.6/6881=70...(19) HA LEU 79 + H VAL 82 OK 96 97 100 100 3.4-3.8 2363=77, 9987/6896=66...(12) HD2 ARG 109 - H VAL 82 far 0 78 0 - 9.0-10.9 HA ALA 105 - H VAL 82 far 0 68 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 6887 from nnoeabs.peaks (7.33, 7.63, 118.66 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H VAL 82 OK 100 100 100 100 2.6-2.9 6881=100, 2.9/2437=50...(25) H ARG 109 - H VAL 82 far 0 93 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6888 from nnoeabs.peaks (4.02, 7.63, 118.66 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 81 + H VAL 82 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 69 - H VAL 82 far 0 73 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6889 from nnoeabs.peaks (1.74, 7.63, 118.66 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + H VAL 82 OK 100 100 100 100 2.3-4.0 3.0/2437=54, 4.6=46...(38) HB3 GLU 81 + H VAL 82 OK 96 96 100 100 2.3-3.9 3.0/2437=54, 4.6=46...(36) HB ILE 83 - H VAL 82 far 0 93 0 - 5.0-5.2 HB3 ARG 109 - H VAL 82 far 0 89 0 - 8.5-10.7 HG3 ARG 89 - H VAL 82 far 0 93 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 6890 from nnoeabs.peaks (1.73, 7.63, 118.66 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 81 + H VAL 82 OK 100 100 100 100 2.3-3.9 3.0/2437=54, 4.6=46...(36) HB2 GLU 81 + H VAL 82 OK 96 96 100 100 2.3-4.0 3.0/2437=54, 4.6=46...(38) HB ILE 83 - H VAL 82 far 0 68 0 - 5.0-5.2 HB2 LYS 85 - H VAL 82 far 0 65 0 - 5.3-7.3 HD2 LYS 86 - H VAL 82 far 0 68 0 - 7.5-9.6 HB3 ARG 109 - H VAL 82 far 0 100 0 - 8.5-10.7 HG3 ARG 89 - H VAL 82 far 0 100 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 6891 from nnoeabs.peaks (2.14, 7.63, 118.66 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 81 + H VAL 82 OK 100 100 100 100 3.2-4.9 2461=100, 2455/6881=78...(25) HB VAL 73 - H VAL 82 far 0 81 0 - 6.4-7.0 HB2 GLU 75 - H VAL 82 far 0 85 0 - 9.3-10.4 Violated in 11 structures by 0.04 A. Peak 6892 from nnoeabs.peaks (2.29, 7.63, 118.66 ppm; 4.98 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 81 + H VAL 82 OK 100 100 100 100 1.8-4.9 1.8/2461=92...(24) HG2 GLU 120 - H VAL 82 far 0 96 0 - 7.6-10.2 HG3 GLU 120 - H VAL 82 far 0 63 0 - 7.7-10.7 HG3 GLU 75 - H VAL 82 far 0 100 0 - 7.9-8.9 HG2 GLU 131 - H VAL 82 far 0 95 0 - 8.4-12.0 HG3 GLU 90 - H VAL 82 far 0 57 0 - 8.8-10.2 HG2 GLU 90 - H VAL 82 far 0 93 0 - 9.1-10.4 HB3 MET 113 - H VAL 82 far 0 90 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 6893 from nnoeabs.peaks (2.98, 7.63, 118.66 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H VAL 82 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (1.37, 7.63, 118.66 ppm; 2.95 A): 1 out of 5 assignments used, quality = 0.99: * HB VAL 82 + H VAL 82 OK 99 100 100 99 2.3-2.6 2.1/6896=63, 2.1/6895=53...(20) HD3 LYS 76 - H VAL 82 far 0 71 0 - 6.7-8.7 HB2 ARG 109 - H VAL 82 far 0 98 0 - 7.6-10.4 HG2 LYS 86 - H VAL 82 far 0 85 0 - 8.5-10.4 HG LEU 132 - H VAL 82 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6895 from nnoeabs.peaks (-1.12, 7.63, 118.66 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + H VAL 82 OK 100 100 100 100 3.7-3.8 2.1/6896=75, 2485=75...(20) Violated in 20 structures by 0.48 A. Peak 6896 from nnoeabs.peaks (0.42, 7.63, 118.66 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + H VAL 82 OK 100 100 100 100 2.0-2.7 2491=83, 2.1/6894=57...(30) QD2 LEU 132 - H VAL 82 far 0 73 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 6897 from nnoeabs.peaks (7.90, 7.63, 118.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + H VAL 82 OK 100 100 100 100 2.7-2.9 3.4=99, 6906/6894=49...(20) HD22 ASN 139 - H VAL 82 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6898 from nnoeabs.peaks (8.89, 7.63, 118.66 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + H VAL 82 OK 100 100 100 100 4.0-4.5 6920=100, 3.2/6897=83...(18) H MET 113 - H VAL 82 far 0 76 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6899 from nnoeabs.peaks (7.90, 7.90, 117.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + H ILE 83 OK 100 100 - 100 Peak 6900 from nnoeabs.peaks (3.12, 7.90, 117.55 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H ILE 83 OK 100 100 100 100 4.0-4.4 2364/6906=62...(12) HA VAL 80 + H ILE 83 OK 97 97 100 100 3.6-3.9 2411=95, 8742/6914=70...(20) HD2 ARG 109 - H ILE 83 far 0 97 0 - 6.8-8.5 HA ALA 105 - H ILE 83 far 0 92 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 6901 from nnoeabs.peaks (3.13, 7.90, 117.55 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H ILE 83 OK 100 100 100 100 3.6-3.9 2411=100, 8742/6914=74...(20) HA LEU 79 + H ILE 83 OK 96 97 100 99 4.0-4.4 2364/6906=58...(12) HD2 ARG 109 - H ILE 83 far 0 78 0 - 6.8-8.5 HA ALA 105 - H ILE 83 far 0 68 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 6902 from nnoeabs.peaks (7.33, 7.90, 117.55 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H ILE 83 OK 100 100 100 100 3.9-4.4 6882=100, 6881/6897=89...(18) H ARG 109 - H ILE 83 far 0 93 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 6903 from nnoeabs.peaks (4.02, 7.90, 117.55 ppm; 5.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 81 + H ILE 83 OK 100 100 100 100 4.1-4.6 6919/3.2=97...(15) HB3 SER 138 - H ILE 83 far 0 73 0 - 8.4-9.6 HB2 SER 138 - H ILE 83 far 0 73 0 - 8.9-10.0 HA MET 113 - H ILE 83 far 0 76 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 6904 from nnoeabs.peaks (7.63, 7.90, 117.55 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H ILE 83 OK 100 100 100 100 2.7-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 6905 from nnoeabs.peaks (2.98, 7.90, 117.55 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H ILE 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6906 from nnoeabs.peaks (1.37, 7.90, 117.55 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 82 + H ILE 83 OK 100 100 100 100 2.5-2.8 2.1/6907=65...(25) HB2 ARG 109 - H ILE 83 far 0 98 0 - 5.3-8.2 HG2 LYS 86 - H ILE 83 far 0 85 0 - 6.9-8.6 HG LEU 132 - H ILE 83 far 0 99 0 - 8.2-9.4 HD3 LYS 76 - H ILE 83 far 0 71 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 6907 from nnoeabs.peaks (-1.12, 7.90, 117.55 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + H ILE 83 OK 100 100 100 100 2.6-3.6 2490=74, 2.1/6906=72...(24) Violated in 0 structures by 0.00 A. Peak 6908 from nnoeabs.peaks (0.42, 7.90, 117.55 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + H ILE 83 OK 100 100 100 100 3.9-4.0 2496=93, 2.1/6906=82...(30) QD2 LEU 132 - H ILE 83 far 0 73 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 6909 from nnoeabs.peaks (3.67, 7.90, 117.55 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + H ILE 83 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6910 from nnoeabs.peaks (1.75, 7.90, 117.55 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 83 + H ILE 83 OK 100 100 100 100 2.4-2.6 2506=63, 2.1/6911=62...(33) HB2 GLU 81 - H ILE 83 far 0 93 0 - 4.7-6.1 HB3 GLU 81 - H ILE 83 far 0 68 0 - 4.8-5.7 HG3 ARG 89 - H ILE 83 far 0 63 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 6911 from nnoeabs.peaks (0.85, 7.90, 117.55 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + H ILE 83 OK 100 100 100 100 3.8-3.8 2.1/6910=69, 3.9=66...(29) QG2 ILE 136 - H ILE 83 far 0 65 0 - 7.5-8.4 Violated in 20 structures by 0.35 A. Peak 6912 from nnoeabs.peaks (1.30, 7.90, 117.55 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + H ILE 83 OK 100 100 100 100 3.5-4.0 1.8/6913=79, 2.1/6914=76...(32) HG LEU 79 + H ILE 83 OK 28 100 30 92 4.4-5.9 2542/6914=29...(16) HG2 LYS 85 - H ILE 83 far 5 90 5 - 4.4-5.9 HG LEU 87 - H ILE 83 far 0 100 0 - 5.2-7.9 Violated in 2 structures by 0.00 A. Peak 6913 from nnoeabs.peaks (1.91, 7.90, 117.55 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + H ILE 83 OK 100 100 100 100 2.0-2.7 2.1/6914=69, 3.0/6910=59...(32) HB2 LYS 86 - H ILE 83 far 0 100 0 - 7.4-8.2 HB ILE 136 - H ILE 83 far 0 100 0 - 8.7-10.0 HB3 LEU 132 - H ILE 83 far 0 97 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6914 from nnoeabs.peaks (0.67, 7.90, 117.55 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + H ILE 83 OK 100 100 100 100 2.4-3.2 2538=85, 2.1/6913=64...(29) Violated in 0 structures by 0.00 A. Peak 6915 from nnoeabs.peaks (8.89, 7.90, 117.55 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + H ILE 83 OK 100 100 100 100 2.4-2.8 3.2=100 H MET 113 - H ILE 83 far 0 76 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 6917 from nnoeabs.peaks (8.89, 8.89, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + H ASN 84 OK 100 100 - 100 Peak 6918 from nnoeabs.peaks (3.13, 8.89, 119.41 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H ASN 84 OK 100 100 100 100 3.8-4.5 2412/6924=62...(17) HA LEU 79 - H ASN 84 far 0 97 0 - 6.2-6.6 HD2 ARG 109 - H ASN 84 far 0 78 0 - 7.9-9.8 HA ALA 105 - H ASN 84 far 0 68 0 - 9.9-11.4 Violated in 14 structures by 0.10 A. Peak 6919 from nnoeabs.peaks (4.02, 8.89, 119.41 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + H ASN 84 OK 100 100 100 100 3.2-3.6 2438=71, 2439/6930=50...(16) HB3 SER 138 - H ASN 84 far 0 73 0 - 6.5-7.6 HB2 SER 138 - H ASN 84 far 0 73 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 6920 from nnoeabs.peaks (7.63, 8.89, 119.41 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H ASN 84 OK 100 100 100 100 4.0-4.5 6898=91, 6897/3.2=80...(18) Violated in 0 structures by 0.00 A. Peak 6921 from nnoeabs.peaks (2.98, 8.89, 119.41 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H ASN 84 OK 100 100 100 100 4.2-4.8 6949/3.1=81, 2.9/6920=77...(16) Violated in 0 structures by 0.00 A. Peak 6922 from nnoeabs.peaks (7.90, 8.89, 119.41 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + H ASN 84 OK 100 100 100 100 2.4-2.8 3.2=100 HD22 ASN 139 - H ASN 84 far 0 100 0 - 4.7-6.1 H ASN 139 - H ASN 84 far 0 65 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 6923 from nnoeabs.peaks (3.67, 8.89, 119.41 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + H ASN 84 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6924 from nnoeabs.peaks (1.75, 8.89, 119.41 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 83 + H ASN 84 OK 100 100 100 100 2.4-2.9 2.1/6925=63, 2513=58...(20) HB3 GLU 81 - H ASN 84 far 0 68 0 - 5.0-5.7 HB2 GLU 81 - H ASN 84 far 0 93 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 6925 from nnoeabs.peaks (0.85, 8.89, 119.41 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + H ASN 84 OK 100 100 100 100 3.3-3.7 2521=77, 2.1/6924=64...(21) QG2 ILE 136 - H ASN 84 far 0 65 0 - 7.8-8.7 Violated in 20 structures by 0.32 A. Peak 6926 from nnoeabs.peaks (1.30, 8.89, 119.41 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.90: HG2 LYS 85 + H ASN 84 OK 90 90 100 99 3.9-4.4 2604/3.1=56, ~6962=43...(19) ! HG12 ILE 83 - H ASN 84 far 0 100 0 - 5.0-5.4 HG LEU 87 - H ASN 84 far 0 100 0 - 5.4-8.8 HG LEU 79 - H ASN 84 far 0 100 0 - 6.2-7.3 Violated in 16 structures by 0.20 A. Peak 6927 from nnoeabs.peaks (1.91, 8.89, 119.41 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + H ASN 84 OK 100 100 100 100 4.1-4.6 2.1/6928=82, 3.0/6924=80...(23) HB2 LYS 86 - H ASN 84 far 0 100 0 - 7.0-7.6 HB ILE 136 - H ASN 84 far 0 100 0 - 8.3-10.0 HB3 LEU 132 - H ASN 84 far 0 97 0 - 8.9-9.8 Violated in 10 structures by 0.10 A. Peak 6928 from nnoeabs.peaks (0.67, 8.89, 119.41 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + H ASN 84 OK 100 100 100 100 3.7-4.3 2541/6925=73...(21) Violated in 19 structures by 0.34 A. Peak 6929 from nnoeabs.peaks (4.43, 8.89, 119.41 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + H ASN 84 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6930 from nnoeabs.peaks (2.71, 8.89, 119.41 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.96: * HB2 ASN 84 + H ASN 84 OK 96 100 100 96 2.2-3.6 2554=59, 6944/6933=35...(11) Violated in 6 structures by 0.09 A. Peak 6931 from nnoeabs.peaks (2.78, 8.89, 119.41 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ASN 84 + H ASN 84 OK 98 100 100 98 2.1-3.6 1.8/2554=51, 4.0=49...(17) HB3 ASN 139 - H ASN 84 far 0 76 0 - 7.5-8.9 HE3 LYS 76 - H ASN 84 far 0 85 0 - 9.2-11.4 HE2 LYS 76 - H ASN 84 far 0 76 0 - 9.9-12.3 Violated in 14 structures by 0.24 A. Peak 6932 from nnoeabs.peaks (6.64, 8.89, 119.41 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + H ASN 84 OK 100 100 100 100 4.2-4.6 6936=100, 1.7/6933=90...(8) Violated in 3 structures by 0.01 A. Peak 6933 from nnoeabs.peaks (7.43, 8.89, 119.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + H ASN 84 OK 100 100 100 100 3.2-3.9 6942=69, 1.7/6936=69...(10) Violated in 0 structures by 0.00 A. Peak 6934 from nnoeabs.peaks (8.56, 8.89, 119.41 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + H ASN 84 OK 100 100 100 100 2.4-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 6935 from nnoeabs.peaks (6.64, 6.64, 110.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HD21 ASN 84 OK 100 100 - 100 Peak 6936 from nnoeabs.peaks (8.89, 6.64, 110.66 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HD21 ASN 84 OK 100 100 100 100 4.2-4.6 6932=84, 6933/1.7=83...(8) Violated in 19 structures by 0.18 A. Peak 6937 from nnoeabs.peaks (4.43, 6.64, 110.66 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 84 + HD21 ASN 84 OK 100 100 100 100 4.3-4.6 4.5=100 HA ASP 137 - HD21 ASN 84 far 0 60 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 6938 from nnoeabs.peaks (2.71, 6.64, 110.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.4-3.9 3.5=97, 1.8/6939=73...(9) HB2 ASP 137 - HD21 ASN 84 far 0 83 0 - 9.3-11.6 Violated in 6 structures by 0.11 A. Peak 6939 from nnoeabs.peaks (2.78, 6.64, 110.66 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.4-3.9 3.5=94, 6945/1.7=72...(8) HB2 ASN 128 - HD21 ASN 84 far 0 90 0 - 7.1-11.4 HB3 ASN 139 - HD21 ASN 84 far 0 76 0 - 9.4-11.6 Violated in 18 structures by 0.27 A. Peak 6940 from nnoeabs.peaks (7.43, 6.64, 110.66 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HD21 ASN 84 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6941 from nnoeabs.peaks (7.43, 7.43, 110.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HD22 ASN 84 OK 100 100 - 100 Peak 6942 from nnoeabs.peaks (8.89, 7.43, 110.66 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HD22 ASN 84 OK 100 100 100 100 3.2-3.9 6933=100, 6936/1.7=84...(10) Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (4.43, 7.43, 110.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HD22 ASN 84 OK 100 100 100 100 4.1-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (2.71, 7.43, 110.66 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.1-3.2 3.5=96, 1.8/6945=73...(10) Violated in 0 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (2.78, 7.43, 110.66 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.1-3.1 3.5=93, 6939/1.7=72...(9) HB2 ASN 128 - HD22 ASN 84 far 0 90 0 - 7.6-12.1 HB3 ASN 139 - HD22 ASN 84 far 0 76 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 6946 from nnoeabs.peaks (6.64, 7.43, 110.66 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HD22 ASN 84 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6947 from nnoeabs.peaks (8.56, 8.56, 116.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H LYS 85 + H LYS 85 OK 100 100 - 100 H ASP 40 + H ASP 40 OK 76 76 - 100 H CYS 121 + H CYS 121 OK 28 28 - 100 Peak 6948 from nnoeabs.peaks (4.02, 8.56, 116.66 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 81 + H LYS 85 OK 99 100 100 99 3.1-4.4 6919/3.1=63, 756=43...(12) HA GLU 37 + H ASP 40 OK 81 84 100 97 3.7-4.2 756=50, 883/3.3=39...(13) HA GLU 122 - H CYS 121 poor 6 23 25 - 4.9-5.3 HA LYS 123 - H CYS 121 far 0 37 0 - 6.9-7.5 HA MET 113 - H CYS 121 far 0 23 0 - 7.5-9.4 HB2 SER 138 - H LYS 85 far 0 73 0 - 7.7-9.0 HB3 SER 138 - H LYS 85 far 0 73 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 6949 from nnoeabs.peaks (2.98, 8.56, 116.66 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 82 + H LYS 85 OK 100 100 100 100 3.5-4.1 2.4/9982=49...(18) HB3 TYR 27 - H ASP 40 far 0 75 0 - 7.4-10.2 HB3 ASN 128 - H CYS 121 far 0 37 0 - 7.9-9.8 HB3 HIS 14 - H ASP 40 far 0 80 0 - 8.8-26.4 Violated in 1 structures by 0.00 A. Peak 6950 from nnoeabs.peaks (7.90, 8.56, 116.66 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.99: * H ILE 83 + H LYS 85 OK 98 100 100 98 4.0-4.4 3.6/6949=66...(9) H PHE 38 + H ASP 40 OK 46 48 100 97 4.3-4.6 4.3/6269=57, 6250=38...(17) HD22 ASN 139 - H LYS 85 far 0 100 0 - 5.6-7.3 H ASN 139 - H LYS 85 far 0 65 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 6952 from nnoeabs.peaks (8.89, 8.56, 116.66 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 84 + H LYS 85 OK 100 100 100 100 2.4-2.8 3.1=100 H LYS 34 - H ASP 40 far 0 82 0 - 8.7-9.3 H MET 113 - H CYS 121 far 0 23 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (4.43, 8.56, 116.66 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 84 + H LYS 85 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASP 40 + H ASP 40 OK 79 79 100 100 2.8-2.8 2.9=100 HA ASP 41 - H ASP 40 far 0 50 0 - 5.4-5.5 HA PRO 33 - H ASP 40 far 0 57 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (2.71, 8.56, 116.66 ppm; 3.44 A): 3 out of 11 assignments used, quality = 0.97: * HB2 ASN 84 + H LYS 85 OK 95 100 100 95 2.5-3.4 6930/3.1=55, 2560=45...(10) HB3 CYS 121 + H CYS 121 OK 31 36 100 87 2.4-3.7 4.1=60, 4056/3.1=36...(6) HB3 GLU 120 + H CYS 121 OK 27 34 100 79 1.9-4.1 4.6=42, 4045/2.9=17...(14) HB2 PHE 43 - H ASP 40 far 0 44 0 - 5.1-6.4 HB2 PHE 38 - H ASP 40 far 0 75 0 - 5.4-6.6 HB3 TYR 70 - H CYS 121 far 0 32 0 - 8.5-11.1 HB3 TYR 115 - H ASP 40 far 0 52 0 - 9.0-10.8 HB3 MET 46 - H CYS 121 far 0 36 0 - 9.5-11.6 HB2 ASP 32 - H ASP 40 far 0 59 0 - 9.5-10.8 HB3 MET 46 - H ASP 40 far 0 82 0 - 9.9-11.9 HB3 TYR 70 - H ASP 40 far 0 75 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6955 from nnoeabs.peaks (2.78, 8.56, 116.66 ppm; 3.35 A): 2 out of 10 assignments used, quality = 0.98: * HB3 ASN 84 + H LYS 85 OK 97 100 100 97 2.5-3.6 6931/3.1=53, 1.8/2560=41...(10) HB3 ASP 40 + H ASP 40 OK 48 48 100 100 2.4-3.0 3.3=100 HB3 ASP 41 - H ASP 40 far 0 67 0 - 4.7-5.5 HB3 TYR 119 - H CYS 121 far 0 37 0 - 5.0-6.3 HB2 ASP 41 - H ASP 40 far 0 79 0 - 5.1-6.4 HE3 LYS 76 - H LYS 85 far 0 85 0 - 7.6-10.4 HB2 ASN 128 - H CYS 121 far 0 29 0 - 7.6-9.9 HB3 ASN 139 - H LYS 85 far 0 76 0 - 8.5-9.9 HE2 LYS 76 - H LYS 85 far 0 76 0 - 8.5-11.4 HB3 TYR 119 - H ASP 40 far 0 84 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 6958 from nnoeabs.peaks (4.22, 8.56, 116.66 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 85 + H LYS 85 OK 100 100 100 100 2.9-2.9 3.0=100 HA PHE 43 - H ASP 40 far 0 50 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 6959 from nnoeabs.peaks (1.70, 8.56, 116.66 ppm; 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + H LYS 85 OK 100 100 100 100 2.9-3.6 1.8/6960=66, 2581=57...(29) HD2 LYS 86 - H LYS 85 far 10 100 10 - 3.8-5.7 HB3 GLU 81 - H LYS 85 far 0 65 0 - 4.1-6.0 HG LEU 26 - H ASP 40 far 0 77 0 - 6.9-9.5 HG LEU 66 - H ASP 40 far 0 55 0 - 7.7-9.7 HG3 ARG 89 - H LYS 85 far 0 71 0 - 9.1-13.1 HB3 ARG 109 - H LYS 85 far 0 78 0 - 9.5-11.9 Violated in 4 structures by 0.07 A. Peak 6960 from nnoeabs.peaks (1.86, 8.56, 116.66 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 85 OK 100 100 100 100 2.9-3.6 1.8/6959=75, 3.9=62...(25) HB2 LYS 36 - H ASP 40 far 0 77 0 - 4.5-5.9 HB3 LEU 126 - H CYS 121 far 0 25 0 - 6.4-9.3 HB3 LYS 76 - H LYS 85 far 0 100 0 - 6.6-7.5 HB3 LEU 126 - H LYS 85 far 0 81 0 - 9.8-12.6 Violated in 17 structures by 0.18 A. Peak 6961 from nnoeabs.peaks (1.32, 8.56, 116.66 ppm; 3.18 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 85 OK 100 100 100 100 1.7-2.2 2604=72, 1.8/6962=66...(39) HG LEU 87 + H LYS 85 OK 44 83 55 96 3.7-7.1 2.1/8906=45...(15) HG12 ILE 83 - H LYS 85 far 0 90 0 - 6.9-7.4 HG LEU 79 - H CYS 121 far 0 32 0 - 7.1-9.8 HD3 LYS 76 - H LYS 85 far 0 73 0 - 7.7-10.7 HG LEU 79 - H LYS 85 far 0 95 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 6962 from nnoeabs.peaks (1.52, 8.56, 116.66 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 85 + H LYS 85 OK 100 100 100 100 2.2-3.3 2615=66, 1.8/2604=62...(44) QB ALA 135 - H LYS 85 far 0 100 0 - 4.8-5.9 HB2 GLU 122 - H CYS 121 far 0 33 0 - 4.9-6.0 HB2 LYS 123 - H CYS 121 far 0 36 0 - 5.5-8.5 HG3 LYS 76 - H LYS 85 far 0 99 0 - 7.1-8.6 HD2 LYS 76 - H LYS 85 far 0 97 0 - 8.1-10.6 Violated in 1 structures by 0.00 A. Peak 6963 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 4.05 A): 2 out of 11 assignments used, quality = 1.00: * HD2 LYS 85 + H LYS 85 OK 100 100 100 100 3.2-4.5 3.0/6962=74, 3.0/2604=69...(43) HD3 LYS 85 + H LYS 85 OK 99 99 100 100 3.8-4.5 3.0/6962=74, 3.0/2604=69...(42) HG3 LYS 36 - H ASP 40 far 7 48 15 - 4.2-6.5 HG3 ARG 124 - H CYS 121 far 2 34 5 - 4.8-7.7 HB2 LEU 126 - H CYS 121 far 0 37 0 - 6.1-9.4 HB3 LEU 79 - H CYS 121 far 0 28 0 - 6.2-9.2 HB2 LEU 66 - H ASP 40 far 0 83 0 - 7.3-8.8 HG3 ARG 109 - H LYS 85 far 0 96 0 - 8.1-11.5 HG2 ARG 109 - H LYS 85 far 0 100 0 - 8.4-10.6 HB3 LEU 79 - H LYS 85 far 0 89 0 - 9.1-10.1 HB2 LEU 79 - H LYS 85 far 0 60 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6964 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 3.99 A): 2 out of 12 assignments used, quality = 1.00: * HD3 LYS 85 + H LYS 85 OK 100 100 100 100 3.8-4.5 3.0/6962=73, 3.0/2604=68...(42) HD2 LYS 85 + H LYS 85 OK 99 99 100 100 3.2-4.5 3.0/6962=73, 3.0/2604=68...(42) HG3 LYS 36 - H ASP 40 far 10 65 15 - 4.2-6.5 HG3 ARG 124 - H CYS 121 far 2 37 5 - 4.8-7.7 HB2 LEU 126 - H CYS 121 far 0 36 0 - 6.1-9.4 HB3 LEU 79 - H CYS 121 far 0 21 0 - 6.2-9.2 HB2 LEU 79 - H CYS 121 far 0 25 0 - 6.4-8.7 HB2 LEU 66 - H ASP 40 far 0 83 0 - 7.3-8.8 HG3 ARG 109 - H LYS 85 far 0 100 0 - 8.1-11.5 HG2 ARG 109 - H LYS 85 far 0 96 0 - 8.4-10.6 HB3 LEU 79 - H LYS 85 far 0 71 0 - 9.1-10.1 HB2 LEU 79 - H LYS 85 far 0 81 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6967 from nnoeabs.peaks (7.55, 8.56, 116.66 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 86 + H LYS 85 OK 100 100 100 100 2.3-2.5 6969=97, 6974/6962=32...(18) H TRP 88 - H LYS 85 far 0 87 0 - 6.0-6.5 H ILE 91 - H LYS 85 far 0 71 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6968 from nnoeabs.peaks (7.55, 7.55, 117.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + H LYS 86 OK 100 100 - 100 Peak 6969 from nnoeabs.peaks (8.56, 7.55, 117.50 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + H LYS 86 OK 100 100 100 100 2.3-2.5 6967=100, 6962/6974=33...(18) Violated in 0 structures by 0.00 A. Peak 6970 from nnoeabs.peaks (4.22, 7.55, 117.50 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + H LYS 86 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6971 from nnoeabs.peaks (1.70, 7.55, 117.50 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 86 + H LYS 86 OK 100 100 100 100 2.1-4.3 2725=97, 1.8/2736=77...(28) * HB2 LYS 85 + H LYS 86 OK 100 100 100 100 3.2-4.6 1.8/6972=78...(15) HB3 GLU 81 - H LYS 86 far 0 65 0 - 5.8-7.9 HG3 ARG 89 - H LYS 86 far 0 71 0 - 7.5-11.4 HB3 ARG 109 - H LYS 86 far 0 78 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 6972 from nnoeabs.peaks (1.86, 7.55, 117.50 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 86 OK 100 100 100 100 3.3-4.4 6960/6967=72, 4.6=65...(16) HB3 LYS 76 - H LYS 86 far 0 100 0 - 7.1-8.3 Violated in 16 structures by 0.27 A. Peak 6973 from nnoeabs.peaks (1.32, 7.55, 117.50 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 86 OK 100 100 100 100 2.9-4.3 1.8/6974=74...(14) HG LEU 87 + H LYS 86 OK 56 83 70 97 3.3-6.9 3.0/11672=48...(14) HG12 ILE 83 - H LYS 86 far 0 90 0 - 6.1-6.7 HD3 LYS 76 - H LYS 86 far 0 73 0 - 7.8-10.7 HG LEU 79 - H LYS 86 far 0 95 0 - 8.6-10.0 Violated in 4 structures by 0.06 A. Peak 6974 from nnoeabs.peaks (1.52, 7.55, 117.50 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: * HG3 LYS 85 + H LYS 86 OK 99 100 100 99 3.5-4.4 6962/6967=65...(17) QB ALA 135 - H LYS 86 far 0 100 0 - 5.2-6.2 HG3 LYS 76 - H LYS 86 far 0 99 0 - 7.5-8.5 HD2 LYS 76 - H LYS 86 far 0 97 0 - 8.0-10.9 Violated in 19 structures by 0.28 A. Peak 6977 from nnoeabs.peaks (2.95, 7.55, 117.50 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + H LYS 86 OK 100 100 100 100 5.4-7.5 3.5/6974=100...(12) HE3 LYS 85 + H LYS 86 OK 100 100 100 100 5.4-7.3 3.5/6974=100...(12) Violated in 0 structures by 0.00 A. Peak 6978 from nnoeabs.peaks (2.94, 7.55, 117.50 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + H LYS 86 OK 100 100 100 100 5.4-7.3 3.5/6974=100...(12) HE2 LYS 85 + H LYS 86 OK 100 100 100 100 5.4-7.5 3.5/6974=100...(12) Violated in 0 structures by 0.00 A. Peak 6979 from nnoeabs.peaks (3.93, 7.55, 117.50 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 86 + H LYS 86 OK 99 100 100 99 2.3-2.3 3.0=84, 6991/6988=35...(16) HA PHE 106 - H LYS 86 far 0 68 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6980 from nnoeabs.peaks (1.92, 7.55, 117.50 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + H LYS 86 OK 100 100 100 100 3.7-4.1 1.8/6981=71, 4.0=71...(27) HG13 ILE 83 - H LYS 86 far 0 100 0 - 5.4-5.7 HB2 ARG 89 - H LYS 86 far 0 89 0 - 8.1-9.0 HB3 ARG 89 - H LYS 86 far 0 90 0 - 8.2-10.3 Violated in 20 structures by 0.38 A. Peak 6981 from nnoeabs.peaks (2.18, 7.55, 117.50 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + H LYS 86 OK 100 100 100 100 3.6-4.1 1.8/6980=75, 4.0=74...(28) Violated in 19 structures by 0.19 A. Peak 6982 from nnoeabs.peaks (1.39, 7.55, 117.50 ppm; 3.25 A): 0 out of 3 assignments used, quality = 0.00: ! HG2 LYS 86 - H LYS 86 far 15 100 15 - 2.5-4.5 HB VAL 82 - H LYS 86 far 0 85 0 - 5.5-6.1 HB2 ARG 109 - H LYS 86 far 0 97 0 - 7.8-10.2 Violated in 18 structures by 0.86 A. Peak 6983 from nnoeabs.peaks (1.47, 7.55, 117.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + H LYS 86 OK 100 100 100 100 2.4-4.2 2714=80, 1.8/2703=62...(21) HB2 LYS 76 - H LYS 86 far 0 97 0 - 6.8-8.3 QB ALA 134 - H LYS 86 far 0 97 0 - 9.6-10.5 Violated in 2 structures by 0.07 A. Peak 6984 from nnoeabs.peaks (1.70, 7.55, 117.50 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + H LYS 86 OK 100 100 100 100 2.1-4.3 2725=97, 1.8/2736=77...(28) HB2 LYS 85 + H LYS 86 OK 100 100 100 100 3.2-4.6 1.8/6972=78...(15) HB3 GLU 81 - H LYS 86 far 0 68 0 - 5.8-7.9 HG3 ARG 89 - H LYS 86 far 0 73 0 - 7.5-11.4 HB3 ARG 109 - H LYS 86 far 0 81 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 6985 from nnoeabs.peaks (1.80, 7.55, 117.50 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + H LYS 86 OK 100 100 100 100 3.3-4.5 2736=100, 1.8/2725=80...(26) HB VAL 80 - H LYS 86 far 0 89 0 - 8.6-9.6 Violated in 12 structures by 0.10 A. Peak 6986 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.13 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 86 + H LYS 86 OK 100 100 100 100 3.9-5.6 3.0/2736=86, 3.0/2725=84...(26) HE3 LYS 86 + H LYS 86 OK 100 100 100 100 4.1-5.5 3.0/2736=86, 3.0/2725=84...(25) HB3 TRP 88 + H LYS 86 OK 36 100 60 60 5.9-7.6 2678/6979=20...(7) HA2 GLY 78 - H LYS 86 far 0 90 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6987 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.78 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 86 + H LYS 86 OK 100 100 100 100 4.1-5.5 3.0/2736=95, 3.0/2725=94...(25) HE2 LYS 86 + H LYS 86 OK 100 100 100 100 3.9-5.6 3.0/2736=95, 3.0/2725=94...(26) HB3 TRP 88 + H LYS 86 OK 59 100 85 69 5.9-7.6 2678/6979=24...(7) HA2 GLY 78 - H LYS 86 far 0 89 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6988 from nnoeabs.peaks (8.12, 7.55, 117.50 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + H LYS 86 OK 100 100 100 100 2.5-2.8 6990=54, 6991/6979=54...(20) H SER 138 - H LYS 86 far 0 68 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6989 from nnoeabs.peaks (8.12, 8.12, 116.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 6990 from nnoeabs.peaks (7.55, 8.12, 116.88 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + H LEU 87 OK 100 100 100 100 2.5-2.8 6988=91, 6979/6991=51...(20) H TRP 88 + H LEU 87 OK 85 87 100 98 2.5-3.0 7008=72, 7009/3.0=35...(14) H ILE 91 - H LEU 87 far 0 71 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 6991 from nnoeabs.peaks (3.93, 8.12, 116.88 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 86 + H LEU 87 OK 99 100 100 99 2.7-3.1 3.6=69, 6979/6988=52...(16) HA PHE 106 - H LEU 87 far 0 68 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6992 from nnoeabs.peaks (1.92, 8.12, 116.88 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + H LEU 87 OK 100 100 100 100 4.0-4.6 3.0/6991=72...(14) HG13 ILE 83 - H LEU 87 far 0 100 0 - 5.7-6.7 HB2 ARG 89 - H LEU 87 far 0 89 0 - 6.3-6.8 HB3 ARG 89 - H LEU 87 far 0 90 0 - 6.6-8.2 Violated in 20 structures by 0.53 A. Peak 6993 from nnoeabs.peaks (2.18, 8.12, 116.88 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + H LEU 87 OK 100 100 100 100 4.1-4.7 1.8/6992=90, 4.6=89...(15) HG2 GLU 75 - H LEU 87 far 0 89 0 - 9.1-10.3 Violated in 5 structures by 0.03 A. Peak 6994 from nnoeabs.peaks (1.39, 8.12, 116.88 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.51: HB VAL 82 + H LEU 87 OK 51 85 60 100 4.5-6.1 2.1/8877=79, 2.1/8876=64...(11) ! HG2 LYS 86 - H LEU 87 far 10 100 10 - 4.0-5.9 HB2 ARG 109 - H LEU 87 far 0 97 0 - 7.9-10.6 Violated in 20 structures by 1.17 A. Peak 6995 from nnoeabs.peaks (1.47, 8.12, 116.88 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.90: * HG3 LYS 86 + H LEU 87 OK 90 100 90 100 4.2-5.2 6983/6988=68...(11) HB2 LYS 76 - H LEU 87 far 10 97 10 - 4.8-6.3 Violated in 20 structures by 0.64 A. Peak 6996 from nnoeabs.peaks (1.70, 8.12, 116.88 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.98: HB2 LYS 85 + H LEU 87 OK 98 100 100 98 3.1-4.5 1.8/11673=62...(11) ! HD2 LYS 86 - H LEU 87 far 10 100 10 - 4.5-5.6 HB3 GLU 81 - H LEU 87 far 0 68 0 - 5.5-8.3 HG3 ARG 89 - H LEU 87 far 0 73 0 - 5.5-9.1 HB3 ARG 109 - H LEU 87 far 0 81 0 - 8.2-10.8 Violated in 3 structures by 0.07 A. Peak 6998 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 86 + H LEU 87 OK 100 100 100 100 6.3-7.4 3.9/6995=97...(9) HE3 LYS 86 + H LEU 87 OK 100 100 100 100 6.4-7.4 3.9/6995=97...(9) HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.7-6.2 7017/7008=100...(8) HA2 GLY 78 - H LEU 87 far 0 90 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6999 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 86 + H LEU 87 OK 100 100 100 100 6.4-7.4 3.9/6995=97...(9) HE2 LYS 86 + H LEU 87 OK 100 100 100 100 6.3-7.4 3.9/6995=97...(9) HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.7-6.2 4.0/7008=100...(8) HA2 GLY 78 - H LEU 87 far 0 89 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 7000 from nnoeabs.peaks (4.64, 8.12, 116.88 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + H LEU 87 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 139 - H LEU 87 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7001 from nnoeabs.peaks (1.61, 8.12, 116.88 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + H LEU 87 OK 100 100 100 100 2.1-2.8 1.8/7002=79, 4.0=72...(23) HB2 LEU 79 - H LEU 87 far 0 83 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 7002 from nnoeabs.peaks (1.23, 8.12, 116.88 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 87 + H LEU 87 OK 100 100 100 100 3.4-3.6 1.8/7001=64, 4.0=58...(21) QG2 THR 99 - H LEU 87 far 0 68 0 - 10.0-17.1 Violated in 20 structures by 0.26 A. Peak 7003 from nnoeabs.peaks (1.30, 8.12, 116.88 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.95: * HG LEU 87 + H LEU 87 OK 95 100 95 100 1.9-4.2 2.1/2801=59, 3.0/7002=50...(21) HG2 LYS 85 - H LEU 87 far 8 83 10 - 2.8-5.4 HG12 ILE 83 - H LEU 87 far 0 100 0 - 6.7-8.1 HG LEU 79 - H LEU 87 far 0 99 0 - 8.7-10.3 QB ALA 104 - H LEU 87 far 0 83 0 - 8.9-10.4 Violated in 6 structures by 0.22 A. Peak 7004 from nnoeabs.peaks (0.71, 8.12, 116.88 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 87 + H LEU 87 OK 100 100 100 100 2.8-3.9 2.1/7003=69, 2.1/2801=64...(26) * QD2 LEU 87 + H LEU 87 OK 95 100 95 100 1.7-4.4 2801=92, 2.1/7003=69...(26) QD2 LEU 108 - H LEU 87 far 0 81 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 7005 from nnoeabs.peaks (0.71, 8.12, 116.88 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 87 + H LEU 87 OK 100 100 100 100 2.8-3.9 2.1/7003=69, 2.1/2801=64...(26) QD2 LEU 87 + H LEU 87 OK 95 100 95 100 1.7-4.4 2801=92, 2.1/7003=69...(26) QD2 LEU 108 - H LEU 87 far 0 78 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 7006 from nnoeabs.peaks (7.54, 8.12, 116.88 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * H TRP 88 + H LEU 87 OK 100 100 100 100 2.5-3.0 7008=100, 7009/3.0=47...(15) H LYS 86 + H LEU 87 OK 87 87 100 100 2.5-2.8 6988=80, 3.0/6991=52...(20) H ILE 91 - H LEU 87 far 0 99 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 7007 from nnoeabs.peaks (7.54, 7.54, 118.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 88 + H TRP 88 OK 100 100 - 100 H LEU 95 + H LEU 95 OK 68 68 - 100 Peak 7008 from nnoeabs.peaks (8.12, 7.54, 118.45 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 87 + H TRP 88 OK 99 100 100 99 2.5-3.0 7006=53, 3.0/7009=47...(15) Violated in 0 structures by 0.00 A. Peak 7009 from nnoeabs.peaks (4.64, 7.54, 118.45 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + H TRP 88 OK 100 100 100 100 2.9-3.3 3.6=92, 3.0/7008=59...(14) HA ASN 139 - H TRP 88 far 0 97 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 7010 from nnoeabs.peaks (1.61, 7.54, 118.45 ppm; 4.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 87 + H TRP 88 OK 100 100 100 100 3.6-4.4 4.6=100 HB2 LEU 97 - H LEU 95 far 0 63 0 - 6.2-7.8 HG LEU 108 - H TRP 88 far 0 99 0 - 7.9-9.0 HG LEU 108 - H LEU 95 far 0 65 0 - 8.3-10.0 HB2 LEU 79 - H TRP 88 far 0 83 0 - 9.3-11.2 HB3 LEU 64 - H LEU 95 far 0 68 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 7011 from nnoeabs.peaks (1.23, 7.54, 118.45 ppm; 4.35 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 87 + H TRP 88 OK 100 100 100 100 4.0-4.6 4.6=82, 3.0/7009=77...(15) HB3 LEU 97 + H LEU 95 OK 33 42 80 96 4.5-6.8 3.1/10137=59...(12) QG2 THR 99 - H LEU 95 far 0 39 0 - 7.1-11.0 QG2 THR 99 - H TRP 88 far 0 68 0 - 8.1-15.1 HG12 ILE 101 - H LEU 95 far 0 68 0 - 8.6-14.2 QG2 THR 107 - H LEU 95 far 0 60 0 - 9.4-10.9 HB3 LEU 97 - H TRP 88 far 0 73 0 - 9.7-13.5 QG2 THR 107 - H TRP 88 far 0 95 0 - 9.8-10.6 Violated in 2 structures by 0.00 A. Peak 7012 from nnoeabs.peaks (1.30, 7.54, 118.45 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 87 + H TRP 88 OK 100 100 100 100 4.2-5.0 7003/7008=86...(12) HG2 LYS 85 - H TRP 88 far 8 83 10 - 5.2-8.0 HG12 ILE 83 - H TRP 88 far 0 100 0 - 6.4-7.9 QB ALA 104 - H TRP 88 far 0 83 0 - 6.7-8.0 QB ALA 104 - H LEU 95 far 0 49 0 - 7.1-9.1 HG LEU 79 - H TRP 88 far 0 99 0 - 9.0-10.7 Violated in 1 structures by 0.01 A. Peak 7013 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + H TRP 88 OK 100 100 100 100 2.6-5.2 2802/7009=84...(17) QD1 LEU 87 + H TRP 88 OK 95 100 95 100 4.7-5.3 2810/7009=68...(16) QD2 LEU 108 - H LEU 95 far 2 48 5 - 5.2-6.7 QD2 LEU 108 - H TRP 88 far 0 81 0 - 6.7-9.1 QD2 LEU 87 - H LEU 95 far 0 68 0 - 9.0-11.5 QD1 LEU 87 - H LEU 95 far 0 68 0 - 10.0-11.7 Violated in 7 structures by 0.02 A. Peak 7014 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + H TRP 88 OK 100 100 100 100 2.6-5.2 2802/7009=84...(17) * QD1 LEU 87 + H TRP 88 OK 95 100 95 100 4.7-5.3 2810/7009=68...(16) QD2 LEU 108 - H LEU 95 far 2 46 5 - 5.2-6.7 QD2 LEU 108 - H TRP 88 far 0 78 0 - 6.7-9.1 QD2 LEU 87 - H LEU 95 far 0 68 0 - 9.0-11.5 QD1 LEU 87 - H LEU 95 far 0 68 0 - 10.0-11.7 Violated in 7 structures by 0.02 A. Peak 7015 from nnoeabs.peaks (4.17, 7.54, 118.45 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HA TRP 88 + H TRP 88 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 64 - H LEU 95 far 0 68 0 - 7.1-9.6 HA LYS 76 - H TRP 88 far 0 87 0 - 8.6-10.1 HA TRP 88 - H LEU 95 far 0 68 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7016 from nnoeabs.peaks (3.30, 7.54, 118.45 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.93: * HB2 TRP 88 + H TRP 88 OK 93 100 100 93 2.3-3.6 1.8/7017=68, 4.0=51...(7) HD3 ARG 109 - H TRP 88 far 0 100 0 - 7.8-10.8 HB2 TRP 88 - H LEU 95 far 0 68 0 - 9.3-11.0 Violated in 17 structures by 0.31 A. Peak 7017 from nnoeabs.peaks (3.07, 7.54, 118.45 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.95: * HB3 TRP 88 + H TRP 88 OK 95 100 100 95 2.3-3.6 1.8/7016=72, 4.0=54...(12) HB3 ASP 65 - H LEU 95 far 0 39 0 - 5.0-7.9 HE2 LYS 86 - H TRP 88 far 0 100 0 - 7.4-8.3 HB3 ASP 30 - H LEU 95 far 0 68 0 - 7.5-12.9 HE3 LYS 86 - H TRP 88 far 0 100 0 - 7.8-8.5 HB3 TRP 88 - H LEU 95 far 0 68 0 - 9.4-11.3 HB2 PHE 67 - H LEU 95 far 0 39 0 - 9.9-12.6 Violated in 3 structures by 0.04 A. Peak 7019 from nnoeabs.peaks (7.20, 7.54, 118.45 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + H TRP 88 OK 100 100 100 100 4.4-5.2 2822/3.0=79, 4.2/7016=74...(8) HE3 TRP 88 - H LEU 95 far 0 68 0 - 8.2-9.1 Violated in 5 structures by 0.04 A. Peak 7024 from nnoeabs.peaks (7.75, 7.54, 118.45 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + H TRP 88 OK 100 100 100 100 4.2-4.6 7030/3.0=80...(12) H GLU 90 - H LEU 95 far 0 68 0 - 7.7-8.6 H SER 100 - H LEU 95 far 0 35 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 7025 from nnoeabs.peaks (7.49, 9.54, 128.00 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HE1 TRP 88 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 7026 from nnoeabs.peaks (9.54, 9.54, 128.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 88 + HE1 TRP 88 OK 100 100 - 100 Peak 7027 from nnoeabs.peaks (6.83, 9.54, 128.00 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 88 + HE1 TRP 88 OK 100 100 100 100 2.8-2.8 2.8=100 HE21 GLN 133 - HE1 TRP 88 far 0 87 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 7028 from nnoeabs.peaks (7.75, 7.75, 117.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 7029 from nnoeabs.peaks (7.54, 7.75, 117.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H ILE 91 + H GLU 90 OK 99 99 100 100 2.5-2.6 7048=99, 7067/7044=37...(23) ! H TRP 88 - H GLU 90 far 0 100 0 - 4.2-4.6 H LEU 95 - H GLU 90 far 0 100 0 - 7.7-8.6 H LYS 86 - H GLU 90 far 0 87 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 7030 from nnoeabs.peaks (4.17, 7.75, 117.84 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.99: * HA TRP 88 + H GLU 90 OK 99 100 100 99 3.8-4.3 7046/7048=68...(11) HA LYS 76 - H GLU 90 far 0 87 0 - 7.4-9.7 Violated in 4 structures by 0.01 A. Peak 7031 from nnoeabs.peaks (4.29, 7.75, 117.84 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 89 + H GLU 90 OK 100 100 100 100 3.5-3.5 3.5=100 HB THR 99 - H GLU 90 far 0 63 0 - 6.0-13.4 Violated in 0 structures by 0.00 A. Peak 7032 from nnoeabs.peaks (1.93, 7.75, 117.84 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ARG 89 + H GLU 90 OK 99 100 100 99 2.6-3.8 2866=83, 1.8/2874=61...(11) HB2 LYS 86 - H GLU 90 far 0 89 0 - 7.1-8.7 QE MET 68 - H GLU 90 far 0 68 0 - 9.0-9.8 HG13 ILE 83 - H GLU 90 far 0 85 0 - 9.4-10.3 Violated in 3 structures by 0.03 A. Peak 7033 from nnoeabs.peaks (1.90, 7.75, 117.84 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.99: * HB3 ARG 89 + H GLU 90 OK 99 100 100 99 3.7-4.0 2874=73, 1.8/2866=68...(10) HB3 LYS 93 - H GLU 90 far 0 98 0 - 4.9-5.5 HB2 LYS 86 - H GLU 90 far 0 90 0 - 7.1-8.7 QE MET 68 - H GLU 90 far 0 99 0 - 9.0-9.8 HG13 ILE 83 - H GLU 90 far 0 93 0 - 9.4-10.3 Violated in 20 structures by 0.23 A. Peak 7034 from nnoeabs.peaks (1.67, 7.75, 117.84 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.99: * HG2 ARG 89 + H GLU 90 OK 99 100 100 99 2.1-4.2 1.8/7035=71, 2.8/7032=71...(7) HD2 LYS 93 - H GLU 90 far 0 96 0 - 5.5-8.8 HD3 LYS 93 - H GLU 90 far 0 92 0 - 5.7-9.0 HG LEU 97 - H GLU 90 far 0 87 0 - 7.9-11.0 HB2 LEU 95 - H GLU 90 far 0 100 0 - 8.2-11.9 Violated in 14 structures by 0.05 A. Peak 7035 from nnoeabs.peaks (1.72, 7.75, 117.84 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 89 + H GLU 90 OK 100 100 100 100 2.1-4.6 1.8/7034=82, 2.8/7032=76...(6) HB2 LYS 85 - H GLU 90 far 0 71 0 - 7.7-9.4 HB3 LEU 95 - H GLU 90 far 0 78 0 - 8.4-11.4 HD2 LYS 86 - H GLU 90 far 0 73 0 - 9.1-10.6 HB3 GLU 81 - H GLU 90 far 0 100 0 - 9.8-11.8 Violated in 16 structures by 0.11 A. Peak 7038 from nnoeabs.peaks (4.08, 7.75, 117.84 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H GLU 90 OK 100 100 100 100 2.8-2.9 2.9=100 HA THR 99 - H GLU 90 far 0 68 0 - 7.2-12.3 Violated in 0 structures by 0.00 A. Peak 7039 from nnoeabs.peaks (2.03, 7.75, 117.84 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + H GLU 90 OK 99 100 100 99 2.4-2.8 2917=59, 1.8/2924=55...(23) HB3 GLU 90 + H GLU 90 OK 77 78 100 99 3.6-3.6 3.9=58, 1.8/2917=53...(21) Violated in 0 structures by 0.00 A. Peak 7040 from nnoeabs.peaks (2.00, 7.75, 117.84 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 90 + H GLU 90 OK 99 100 100 99 3.6-3.6 2924=65, 1.8/2917=54...(21) HB2 GLU 90 + H GLU 90 OK 78 78 100 99 2.4-2.8 3.9=60, 1.8/2924=56...(23) QE MET 59 - H GLU 90 far 0 90 0 - 8.5-9.8 HB3 GLU 75 - H GLU 90 far 0 60 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 7041 from nnoeabs.peaks (2.27, 7.75, 117.84 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + H GLU 90 OK 99 100 100 99 1.9-4.0 2931=46, 3.0/2924=44...(26) HG3 GLU 90 + H GLU 90 OK 90 90 100 99 2.1-4.0 3.0/2924=44, 3.0/2917=42...(24) HG3 GLU 75 - H GLU 90 far 0 90 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 7042 from nnoeabs.peaks (2.26, 7.75, 117.84 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + H GLU 90 OK 99 100 100 99 2.1-4.0 2938=45, 3.0/2924=43...(24) HG2 GLU 90 + H GLU 90 OK 90 90 100 99 1.9-4.0 3.0/2924=43, 3.0/2917=41...(25) Violated in 0 structures by 0.00 A. Peak 7043 from nnoeabs.peaks (7.53, 7.75, 117.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + H GLU 90 OK 100 100 100 100 2.5-2.6 7048=100, 7067/7044=38...(23) H TRP 88 - H GLU 90 far 0 99 0 - 4.2-4.6 H LEU 95 - H GLU 90 far 0 99 0 - 7.7-8.6 H LYS 86 - H GLU 90 far 0 71 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (8.67, 7.75, 117.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H GLU 90 OK 100 100 100 100 3.9-4.3 7065=88, 7067/7048=76...(15) Violated in 12 structures by 0.04 A. Peak 7045 from nnoeabs.peaks (7.53, 7.53, 120.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 91 + H ILE 91 OK 100 100 - 100 Peak 7046 from nnoeabs.peaks (4.17, 7.53, 120.51 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 88 + H ILE 91 OK 100 100 100 100 3.1-3.3 2953/7055=50...(18) HA LYS 76 - H ILE 91 far 0 87 0 - 7.4-9.1 HG1 THR 74 - H ILE 91 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 7047 from nnoeabs.peaks (4.29, 7.53, 120.51 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + H ILE 91 OK 100 100 100 100 4.3-4.7 3.5/7048=84...(13) HB THR 99 - H ILE 91 far 0 63 0 - 6.6-13.6 HA LEU 95 - H ILE 91 far 0 78 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 7048 from nnoeabs.peaks (7.75, 7.53, 120.51 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H ILE 91 OK 100 100 100 100 2.5-2.6 7043=82, 7044/7067=32...(24) Violated in 0 structures by 0.00 A. Peak 7049 from nnoeabs.peaks (4.08, 7.53, 120.51 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H ILE 91 OK 100 100 100 100 3.5-3.5 3.6=100 HA THR 99 - H ILE 91 far 0 68 0 - 7.4-12.6 Violated in 0 structures by 0.00 A. Peak 7050 from nnoeabs.peaks (2.03, 7.53, 120.51 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + H ILE 91 OK 100 100 100 100 2.5-2.9 2923=76, 1.8/2930=66...(17) HB3 GLU 90 + H ILE 91 OK 78 78 100 100 3.6-4.1 1.8/2923=65, 4.7=63...(15) Violated in 0 structures by 0.00 A. Peak 7051 from nnoeabs.peaks (2.00, 7.53, 120.51 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 90 + H ILE 91 OK 100 100 100 100 3.6-4.1 2930=81, 1.8/2923=68...(15) HB2 GLU 90 + H ILE 91 OK 78 78 100 100 2.5-2.9 1.8/2930=68, 4.7=67...(17) QE MET 59 - H ILE 91 far 0 90 0 - 7.3-8.8 HB3 GLU 75 - H ILE 91 far 0 60 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 7052 from nnoeabs.peaks (2.27, 7.53, 120.51 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + H ILE 91 OK 100 100 100 100 3.8-5.1 3.0/2930=70, 3.0/2923=70...(19) HG3 GLU 90 + H ILE 91 OK 90 90 100 100 3.8-5.2 3.0/2930=70, 3.0/2923=70...(18) HG3 GLU 75 - H ILE 91 far 0 90 0 - 6.2-7.3 HG3 GLU 81 - H ILE 91 far 0 93 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 7053 from nnoeabs.peaks (2.26, 7.53, 120.51 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + H ILE 91 OK 100 100 100 100 3.8-5.2 3.0/2930=65, 3.0/2923=65...(18) HG2 GLU 90 + H ILE 91 OK 90 90 100 100 3.8-5.1 3.0/2930=65, 3.0/2923=65...(18) HG3 GLU 81 - H ILE 91 far 0 57 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (3.70, 7.53, 120.51 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H ILE 91 OK 100 100 100 100 2.8-2.8 2.9=100 HA LEU 108 - H ILE 91 far 0 83 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (2.39, 7.53, 120.51 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 91 + H ILE 91 OK 100 100 100 100 2.8-3.1 2954=67, 2.1/2962=61...(28) HG3 MET 59 - H ILE 91 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (0.93, 7.53, 120.51 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 91 + H ILE 91 OK 100 100 100 100 3.6-3.7 2962=100, 2.1/7055=72...(28) HB2 LEU 108 - H ILE 91 far 0 100 0 - 6.8-7.6 Violated in 20 structures by 0.16 A. Peak 7057 from nnoeabs.peaks (1.42, 7.53, 120.51 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + H ILE 91 OK 100 100 100 100 1.6-3.2 1.8/7058=69, 2.1/2986=65...(28) HG3 LYS 93 - H ILE 91 far 0 97 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 7058 from nnoeabs.peaks (1.05, 7.53, 120.51 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + H ILE 91 OK 100 100 100 100 1.5-3.4 1.8/7057=73, 2.1/2986=67...(27) Violated in 0 structures by 0.00 A. Peak 7059 from nnoeabs.peaks (0.32, 7.53, 120.51 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + H ILE 91 OK 100 100 100 100 2.1-2.8 2986=100, 2.1/7057=69...(33) Violated in 0 structures by 0.00 A. Peak 7060 from nnoeabs.peaks (8.67, 7.53, 120.51 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H ILE 91 OK 100 100 100 100 2.6-2.8 7067=100, 7069/7055=43...(21) Violated in 0 structures by 0.00 A. Peak 7061 from nnoeabs.peaks (7.62, 7.53, 120.51 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + H ILE 91 OK 100 100 100 100 4.1-4.5 3.2/7067=97, 7080/3.6=89...(14) H LEU 97 - H ILE 91 far 0 57 0 - 8.1-9.6 H VAL 82 - H ILE 91 far 0 97 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7062 from nnoeabs.peaks (8.67, 8.67, 113.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H THR 92 OK 100 100 - 100 Peak 7063 from nnoeabs.peaks (4.17, 8.67, 113.41 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + H THR 92 OK 100 100 100 100 4.0-4.5 7046/7067=64...(13) HA LEU 64 - H THR 92 far 0 100 0 - 9.0-10.6 Violated in 17 structures by 0.23 A. Peak 7064 from nnoeabs.peaks (4.29, 8.67, 113.41 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + H THR 92 OK 100 100 100 100 3.5-3.9 2857=91, 8947/7076=66...(11) HB THR 99 - H THR 92 far 6 63 10 - 4.7-11.6 HA LEU 95 - H THR 92 far 0 78 0 - 6.9-8.2 HA SER 100 - H THR 92 far 0 98 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (7.75, 8.67, 113.41 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + H THR 92 OK 100 100 100 100 3.9-4.3 7044=100, 7048/7067=81...(15) H SER 100 - H THR 92 far 0 63 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 7066 from nnoeabs.peaks (4.08, 8.67, 113.41 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H THR 92 OK 100 100 100 100 4.0-4.5 3.6/7067=83, 7080/3.2=82...(15) HA THR 99 - H THR 92 far 10 68 15 - 5.2-10.3 Violated in 0 structures by 0.00 A. Peak 7067 from nnoeabs.peaks (7.53, 8.67, 113.41 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + H THR 92 OK 100 100 100 100 2.6-2.8 7060=95, 7055/7069=41...(21) H LEU 95 - H THR 92 far 0 99 0 - 4.7-5.4 H TRP 88 - H THR 92 far 0 99 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 7068 from nnoeabs.peaks (3.70, 8.67, 113.41 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H THR 92 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 108 - H THR 92 far 0 83 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 7069 from nnoeabs.peaks (2.39, 8.67, 113.41 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + H THR 92 OK 100 100 100 100 2.5-3.0 2961=63, 2.1/7070=61...(22) HG3 MET 59 - H THR 92 far 0 100 0 - 7.4-10.3 HG2 MET 59 - H THR 92 far 0 100 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 7070 from nnoeabs.peaks (0.93, 8.67, 113.41 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + H THR 92 OK 100 100 100 100 3.7-4.2 2969=92, 2.1/7069=71...(23) HB2 LEU 108 - H THR 92 far 0 100 0 - 6.0-6.6 HB2 LEU 64 - H THR 92 far 0 99 0 - 7.8-10.1 Violated in 20 structures by 0.38 A. Peak 7071 from nnoeabs.peaks (1.42, 8.67, 113.41 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + H THR 92 OK 100 100 100 100 3.3-4.5 1.8/7072=83, 3.0/7069=75...(20) HG3 LYS 93 - H THR 92 far 0 97 0 - 7.0-7.3 Violated in 2 structures by 0.03 A. Peak 7072 from nnoeabs.peaks (1.05, 8.67, 113.41 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + H THR 92 OK 100 100 100 100 3.4-4.8 3.0/7069=68, 1.8/7071=68...(18) Violated in 18 structures by 0.61 A. Peak 7073 from nnoeabs.peaks (0.32, 8.67, 113.41 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + H THR 92 OK 100 100 100 100 4.2-4.5 2.1/7072=79...(20) Violated in 16 structures by 0.09 A. Peak 7074 from nnoeabs.peaks (3.65, 8.67, 113.41 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 92 + H THR 92 OK 100 100 100 100 2.8-2.9 2.9=100 HA2 GLY 94 - H THR 92 far 0 92 0 - 6.6-7.2 HA ILE 83 - H THR 92 far 0 93 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 7075 from nnoeabs.peaks (4.24, 8.67, 113.41 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 92 + H THR 92 OK 100 100 100 100 3.6-3.6 2.1/7076=73, 3000=68...(20) HB THR 99 - H THR 92 far 0 78 0 - 4.7-11.6 HA LYS 93 - H THR 92 far 0 68 0 - 5.2-5.4 HA LEU 95 - H THR 92 far 0 63 0 - 6.9-8.2 Violated in 20 structures by 0.28 A. Peak 7076 from nnoeabs.peaks (1.15, 8.67, 113.41 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 92 + H THR 92 OK 100 100 100 100 1.9-2.6 3005=96, 2.1/7075=54...(26) QD1 LEU 69 - H THR 92 far 0 96 0 - 4.0-5.2 HB2 LEU 72 - H THR 92 far 0 96 0 - 5.3-6.1 HG2 LYS 76 - H THR 92 far 0 97 0 - 7.1-9.7 HG LEU 64 - H THR 92 far 0 90 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 7077 from nnoeabs.peaks (7.62, 8.67, 113.41 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + H THR 92 OK 100 100 100 100 2.5-2.8 3.2=100 H LEU 97 - H THR 92 far 0 57 0 - 5.7-7.0 HD22 ASN 96 - H THR 92 far 0 83 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 7078 from nnoeabs.peaks (7.62, 7.62, 120.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 93 + H LYS 93 OK 100 100 - 100 Peak 7079 from nnoeabs.peaks (4.29, 7.62, 120.75 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + H LYS 93 OK 100 100 100 100 4.0-4.7 10068=100, 8947/3009=73...(10) HB THR 99 - H LYS 93 poor 15 63 35 67 3.2-9.7 2.1/10154=45...(5) HA LEU 95 - H LYS 93 far 0 78 0 - 6.7-7.2 HA SER 100 - H LYS 93 far 0 98 0 - 8.6-13.8 Violated in 2 structures by 0.00 A. Peak 7080 from nnoeabs.peaks (4.08, 7.62, 120.75 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 90 + H LYS 93 OK 99 100 100 99 3.2-3.7 2914=69, 3033/7089=64...(9) HA THR 99 - H LYS 93 far 0 68 0 - 4.8-9.3 Violated in 8 structures by 0.02 A. Peak 7081 from nnoeabs.peaks (7.53, 7.62, 120.75 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 91 + H LYS 93 OK 100 100 100 100 4.1-4.5 7061=100, 7067/3.2=97...(14) H LEU 95 + H LYS 93 OK 99 99 100 100 3.8-4.4 7110/7096=95...(12) H TRP 88 - H LYS 93 far 0 99 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 7082 from nnoeabs.peaks (3.70, 7.62, 120.75 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H LYS 93 OK 100 100 100 100 4.4-5.0 9001/7096=65...(14) HA LEU 108 - H LYS 93 far 0 83 0 - 9.9-10.6 Violated in 19 structures by 0.33 A. Peak 7083 from nnoeabs.peaks (8.67, 7.62, 120.75 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H LYS 93 OK 100 100 100 100 2.5-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 7084 from nnoeabs.peaks (3.65, 7.62, 120.75 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + H LYS 93 OK 100 100 100 100 3.5-3.6 3.6=100 HA2 GLY 94 - H LYS 93 far 0 92 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 7085 from nnoeabs.peaks (4.24, 7.62, 120.75 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 92 + H LYS 93 OK 99 100 100 99 3.3-3.9 2.1/3009=58, 7075/3.2=47...(18) HA LYS 93 + H LYS 93 OK 68 68 100 100 2.7-2.9 2.9=100 HB THR 99 - H LYS 93 far 12 78 15 - 3.2-9.7 HA LEU 95 - H LYS 93 far 0 63 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 7086 from nnoeabs.peaks (1.15, 7.62, 120.75 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 92 + H LYS 93 OK 100 100 100 100 3.4-3.9 3009=100, 7076/3.2=63...(19) QD1 LEU 69 - H LYS 93 far 0 96 0 - 5.7-6.9 HB2 LEU 72 - H LYS 93 far 0 96 0 - 6.3-7.3 HG2 LYS 76 - H LYS 93 far 0 97 0 - 8.5-10.3 Violated in 18 structures by 0.15 A. Peak 7087 from nnoeabs.peaks (4.22, 7.62, 120.75 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 93 + H LYS 93 OK 100 100 100 100 2.7-2.9 2.9=100 HB THR 92 + H LYS 93 OK 64 68 100 94 3.3-3.9 2.1/3009=50, 2.8/9010=29...(16) Violated in 0 structures by 0.00 A. Peak 7088 from nnoeabs.peaks (1.84, 7.62, 120.75 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + H LYS 93 OK 100 100 100 100 3.0-3.4 3022=95, 1.8/7089=68...(39) HB3 MET 68 - H LYS 93 far 0 85 0 - 8.5-9.7 HG LEU 69 - H LYS 93 far 0 89 0 - 8.7-10.5 Violated in 20 structures by 0.19 A. Peak 7089 from nnoeabs.peaks (1.89, 7.62, 120.75 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 93 + H LYS 93 OK 100 100 100 100 2.1-2.2 3034=93, 1.8/7088=66...(39) HB3 ARG 89 - H LYS 93 far 0 98 0 - 5.1-6.6 QE MET 68 - H LYS 93 far 0 90 0 - 7.1-8.0 HB ILE 101 - H LYS 93 far 0 97 0 - 7.6-10.6 HB2 MET 59 - H LYS 93 far 0 63 0 - 9.3-12.2 HB3 LEU 69 - H LYS 93 far 0 93 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 7090 from nnoeabs.peaks (1.53, 7.62, 120.75 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 93 + H LYS 93 OK 100 100 100 100 3.7-4.2 3045=96, 1.8/3056=65...(36) HG3 LYS 76 - H LYS 93 far 0 100 0 - 7.9-9.7 HD2 LYS 76 - H LYS 93 far 0 100 0 - 8.9-10.4 Violated in 20 structures by 0.54 A. Peak 7091 from nnoeabs.peaks (1.41, 7.62, 120.75 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.45: * HG3 LYS 93 + H LYS 93 OK 45 100 45 100 4.3-4.7 3056=100, 1.8/7090=80...(35) HG12 ILE 91 - H LYS 93 far 0 97 0 - 5.5-6.9 Violated in 20 structures by 0.89 A. Peak 7092 from nnoeabs.peaks (1.68, 7.62, 120.75 ppm; 4.31 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + H LYS 93 OK 100 100 100 100 3.6-4.7 3067=100, 3069/7088=85...(48) HD3 LYS 93 + H LYS 93 OK 65 65 100 100 2.7-4.7 1.8/3067=81, 3.4/7089=78...(48) HG LEU 97 + H LYS 93 OK 29 99 30 98 4.9-7.6 2.1/9034=45, ~9122=36...(17) HB2 LEU 95 + H LYS 93 OK 22 96 25 93 4.5-7.7 3.1/9035=62...(13) HG2 ARG 89 - H LYS 93 far 14 96 15 - 5.1-7.8 HB3 LEU 95 - H LYS 93 far 4 71 5 - 4.6-7.5 HB2 MET 68 - H LYS 93 far 0 90 0 - 7.5-8.7 HB VAL 71 - H LYS 93 far 0 96 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (1.65, 7.62, 120.75 ppm; 4.09 A): 3 out of 6 assignments used, quality = 1.00: * HD3 LYS 93 + H LYS 93 OK 100 100 100 100 2.7-4.7 3078=84, 3052/7090=76...(48) HD2 LYS 93 + H LYS 93 OK 65 65 100 100 3.6-4.7 3.4/7089=73, 3.0/7090=72...(48) HB2 LEU 95 + H LYS 93 OK 21 92 25 89 4.5-7.7 3.1/9035=56...(13) HG2 ARG 89 - H LYS 93 far 0 92 0 - 5.1-7.8 HB2 MET 68 - H LYS 93 far 0 97 0 - 7.5-8.7 HB VAL 71 - H LYS 93 far 0 92 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 7096 from nnoeabs.peaks (7.81, 7.62, 120.75 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H LYS 93 OK 100 100 100 100 2.5-3.1 7098=88, 7100/7088=44...(21) Violated in 1 structures by 0.00 A. Peak 7097 from nnoeabs.peaks (7.81, 7.81, 108.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 7098 from nnoeabs.peaks (7.62, 7.81, 108.31 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 93 + H GLY 94 OK 99 100 100 99 2.5-3.1 3.2=99 H LEU 97 - H GLY 94 far 0 57 0 - 5.4-7.0 HD22 ASN 96 - H GLY 94 far 0 83 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 7099 from nnoeabs.peaks (4.22, 7.81, 108.31 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + H GLY 94 OK 100 100 100 100 3.5-3.6 3.6=100 HB THR 92 - H GLY 94 far 0 68 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 7100 from nnoeabs.peaks (1.84, 7.81, 108.31 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 93 + H GLY 94 OK 100 100 100 100 2.2-4.3 3032=96, 1.8/3044=71...(29) HB3 MET 68 - H GLY 94 far 0 85 0 - 6.8-8.8 HG LEU 69 - H GLY 94 far 0 89 0 - 8.6-10.4 HB3 LYS 76 - H GLY 94 far 0 92 0 - 9.7-11.3 Violated in 1 structures by 0.04 A. Peak 7101 from nnoeabs.peaks (1.89, 7.81, 108.31 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 93 + H GLY 94 OK 100 100 100 100 2.9-3.5 3044=100, 1.8/7100=76...(30) QE MET 68 - H GLY 94 far 0 90 0 - 4.9-6.1 HB3 ARG 89 - H GLY 94 far 0 98 0 - 7.3-9.0 HB3 LEU 69 - H GLY 94 far 0 93 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 7102 from nnoeabs.peaks (1.53, 7.81, 108.31 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 93 + H GLY 94 OK 100 100 100 100 2.9-5.1 3055=100, 2.9/7100=86...(26) HG3 LYS 76 - H GLY 94 far 0 100 0 - 7.4-9.0 HD2 LYS 76 - H GLY 94 far 0 100 0 - 7.9-9.3 Violated in 19 structures by 0.21 A. Peak 7103 from nnoeabs.peaks (1.41, 7.81, 108.31 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + H GLY 94 OK 100 100 100 100 4.2-4.8 2.9/7100=80, 2.9/3044=80...(24) HG12 ILE 91 - H GLY 94 far 0 97 0 - 5.9-7.6 Violated in 15 structures by 0.23 A. Peak 7104 from nnoeabs.peaks (1.68, 7.81, 108.31 ppm; 4.73 A): 3 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + H GLY 94 OK 100 100 100 100 3.9-5.4 3069/7100=86...(27) HD3 LYS 93 + H GLY 94 OK 29 65 45 100 4.6-6.0 3.4/7100=80, 3.4/3044=79...(27) HB2 LEU 95 + H GLY 94 OK 24 96 25 99 4.3-6.5 3.9/7110=77, 4.6/9044=53...(24) HB3 LEU 95 - H GLY 94 far 7 71 10 - 4.5-6.3 HB2 MET 68 - H GLY 94 far 5 90 5 - 5.5-7.4 HG LEU 97 - H GLY 94 far 0 99 0 - 5.9-9.3 HG2 ARG 89 - H GLY 94 far 0 96 0 - 6.7-9.9 HB VAL 71 - H GLY 94 far 0 96 0 - 7.8-9.5 Violated in 4 structures by 0.02 A. Peak 7105 from nnoeabs.peaks (1.65, 7.81, 108.31 ppm; 4.80 A): 3 out of 6 assignments used, quality = 0.85: HD2 LYS 93 + H GLY 94 OK 65 65 100 100 3.9-5.4 3.4/7100=82, 3.4/3044=81...(27) * HD3 LYS 93 + H GLY 94 OK 45 100 45 100 4.6-6.0 3.4/7100=82, 3.4/3044=81...(27) HB2 LEU 95 + H GLY 94 OK 23 92 25 99 4.3-6.5 3.9/7110=79, 4.6/9044=55...(24) HB2 MET 68 - H GLY 94 far 14 97 15 - 5.5-7.4 HG2 ARG 89 - H GLY 94 far 0 92 0 - 6.7-9.9 HB VAL 71 - H GLY 94 far 0 92 0 - 7.8-9.5 Violated in 3 structures by 0.01 A. Peak 7108 from nnoeabs.peaks (3.64, 7.81, 108.31 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + H GLY 94 OK 100 100 100 100 2.7-2.8 3.0=100 HA THR 92 - H GLY 94 far 0 92 0 - 4.2-5.0 Violated in 0 structures by 0.00 A. Peak 7109 from nnoeabs.peaks (3.96, 7.81, 108.31 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + H GLY 94 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 7110 from nnoeabs.peaks (7.54, 7.81, 108.31 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 95 + H GLY 94 OK 98 100 100 98 2.6-3.0 7112=85, 3.5/7108=44...(13) H ILE 91 - H GLY 94 far 0 99 0 - 4.6-5.1 H TRP 88 - H GLY 94 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 7111 from nnoeabs.peaks (7.54, 7.54, 118.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 95 + H LEU 95 OK 100 100 - 100 H TRP 88 + H TRP 88 OK 68 68 - 100 Peak 7112 from nnoeabs.peaks (7.81, 7.54, 118.97 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + H LEU 95 OK 100 100 100 100 2.6-3.0 7110=100, 7108/3.5=49...(13) H GLY 94 - H TRP 88 far 0 68 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 7113 from nnoeabs.peaks (3.64, 7.54, 118.97 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * HA2 GLY 94 + H LEU 95 OK 99 100 100 99 3.4-3.6 3.5=95, 7108/7110=60...(12) HA THR 92 + H LEU 95 OK 89 92 100 97 3.3-4.0 9067/7120=42...(17) HA ILE 83 - H TRP 88 far 0 34 0 - 4.5-5.5 HA ARG 109 - H TRP 88 far 0 41 0 - 7.5-8.8 HA THR 92 - H TRP 88 far 0 57 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 7114 from nnoeabs.peaks (3.96, 7.54, 118.97 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA3 GLY 94 + H LEU 95 OK 100 100 100 100 2.8-3.2 3.5=100 HA LYS 86 + H TRP 88 OK 35 42 100 82 2.9-3.1 3.6/7006=31, 2670=21...(12) HA PHE 106 - H TRP 88 far 0 68 0 - 7.4-9.3 HA LEU 29 - H LEU 95 far 0 92 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 7115 from nnoeabs.peaks (4.27, 7.54, 118.97 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 95 + H LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 92 - H LEU 95 far 0 63 0 - 4.8-5.5 HA ARG 89 - H TRP 88 far 0 46 0 - 5.2-5.4 HB THR 99 - H LEU 95 far 0 99 0 - 6.2-11.2 HA ARG 89 - H LEU 95 far 0 78 0 - 7.7-8.6 HB THR 99 - H TRP 88 far 0 66 0 - 8.4-16.2 HB THR 92 - H TRP 88 far 0 35 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (1.67, 7.54, 118.97 ppm; 3.57 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 95 + H LEU 95 OK 100 100 100 100 2.1-3.7 3.9=77, 3.0/7118=60...(25) HB2 MET 68 + H LEU 95 OK 29 100 35 82 3.6-5.5 3121/3.0=24...(11) HG LEU 97 - H LEU 95 poor 17 87 20 - 3.8-7.9 HG2 ARG 89 - H TRP 88 far 7 68 10 - 4.4-7.4 HD2 LYS 93 - H LEU 95 far 0 96 0 - 4.7-7.5 HD3 LYS 93 - H LEU 95 far 0 92 0 - 5.5-7.6 HB VAL 71 - H LEU 95 far 0 100 0 - 7.1-8.6 HG2 ARG 89 - H LEU 95 far 0 100 0 - 8.8-11.9 HG LEU 97 - H TRP 88 far 0 53 0 - 9.3-12.3 HD3 LYS 93 - H TRP 88 far 0 57 0 - 9.3-12.8 HD2 LYS 93 - H TRP 88 far 0 61 0 - 9.6-12.7 HG13 ILE 136 - H TRP 88 far 0 61 0 - 10.0-12.0 Violated in 1 structures by 0.00 A. Peak 7117 from nnoeabs.peaks (1.70, 7.54, 118.97 ppm; 3.43 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 95 + H LEU 95 OK 100 100 100 100 2.1-3.6 3.9=68, 3.0/7118=56...(22) HG LEU 97 - H LEU 95 far 13 85 15 - 3.8-7.9 HG3 ARG 89 - H TRP 88 far 2 46 5 - 4.3-7.3 HD2 LYS 93 - H LEU 95 far 0 71 0 - 4.7-7.5 HD2 LYS 86 - H TRP 88 far 0 68 0 - 5.2-6.7 HB2 LYS 85 - H TRP 88 far 0 67 0 - 5.7-7.3 HB3 ARG 109 - H TRP 88 far 0 51 0 - 6.8-9.7 HB3 GLU 81 - H TRP 88 far 0 42 0 - 7.8-9.9 HG3 ARG 89 - H LEU 95 far 0 78 0 - 8.3-11.1 HG LEU 97 - H TRP 88 far 0 51 0 - 9.3-12.3 HD2 LYS 93 - H TRP 88 far 0 41 0 - 9.6-12.7 Violated in 8 structures by 0.03 A. Peak 7118 from nnoeabs.peaks (1.76, 7.54, 118.97 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 95 + H LEU 95 OK 100 100 100 100 1.6-3.9 2.1/7120=61, 3143=61...(22) HG LEU 72 - H LEU 95 far 10 68 15 - 3.9-5.8 HB ILE 83 - H TRP 88 far 0 66 0 - 7.3-8.2 HB2 GLU 81 - H TRP 88 far 0 49 0 - 8.3-11.0 HB3 MET 59 - H LEU 95 far 0 85 0 - 8.6-11.0 HG LEU 72 - H TRP 88 far 0 39 0 - 9.0-11.1 Violated in 6 structures by 0.14 A. Peak 7119 from nnoeabs.peaks (0.78, 7.54, 118.97 ppm; 3.21 A): 2 out of 11 assignments used, quality = 0.81: * QD2 LEU 95 + H LEU 95 OK 70 100 70 100 2.1-4.5 3151=63, 2.1/7118=62...(26) QD2 LEU 72 + H LEU 95 OK 38 90 55 75 3.5-5.0 8546/7110=25...(11) QD1 LEU 72 - H LEU 95 far 4 83 5 - 3.0-6.4 QG2 VAL 73 - H TRP 88 far 0 46 0 - 5.6-7.0 QD1 LEU 79 - H TRP 88 far 0 67 0 - 6.5-8.5 QG2 VAL 73 - H LEU 95 far 0 78 0 - 7.5-8.3 QD1 LEU 72 - H TRP 88 far 0 49 0 - 8.2-9.0 QD2 LEU 95 - H TRP 88 far 0 68 0 - 8.6-11.5 QD2 LEU 72 - H TRP 88 far 0 56 0 - 8.9-9.9 QD1 ILE 136 - H TRP 88 far 0 48 0 - 9.1-11.6 QG1 VAL 80 - H TRP 88 far 0 51 0 - 9.2-10.2 Violated in 8 structures by 0.15 A. Peak 7120 from nnoeabs.peaks (0.82, 7.54, 118.97 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + H LEU 95 OK 100 100 100 100 1.7-4.0 3159=71, 2.1/7118=69...(25) QD1 LEU 95 - H TRP 88 far 0 68 0 - 8.2-9.7 QG1 VAL 80 - H TRP 88 far 0 49 0 - 9.2-10.2 Violated in 14 structures by 0.15 A. Peak 7121 from nnoeabs.peaks (8.08, 7.54, 118.97 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + H LEU 95 OK 100 100 100 100 2.0-3.0 7123=100, 7124/3.0=47...(18) Violated in 0 structures by 0.00 A. Peak 7122 from nnoeabs.peaks (8.08, 8.08, 116.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + H ASN 96 OK 100 100 - 100 Peak 7123 from nnoeabs.peaks (7.54, 8.08, 116.13 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + H ASN 96 OK 100 100 100 100 2.0-3.0 7121=81, 3.0/7124=40...(18) H ILE 91 - H ASN 96 far 0 99 0 - 7.9-8.6 Violated in 1 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (4.27, 8.08, 116.13 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 95 + H ASN 96 OK 100 100 100 100 3.4-3.6 3.6=84, 3.0/7123=60...(13) HB THR 92 - H ASN 96 far 6 63 10 - 4.2-5.0 HB THR 99 - H ASN 96 far 0 99 0 - 6.3-9.9 HA ARG 89 - H ASN 96 far 0 78 0 - 8.0-9.0 Violated in 20 structures by 0.16 A. Peak 7125 from nnoeabs.peaks (1.67, 8.08, 116.13 ppm; 3.64 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 95 + H ASN 96 OK 100 100 100 100 2.2-3.8 3.0/7124=61, 3.9/7123=52...(19) HG LEU 97 + H ASN 96 OK 67 87 80 96 3.3-6.9 3.0/9088=36, 5.3/7149=30...(19) HD2 LYS 93 - H ASN 96 far 10 96 10 - 3.9-8.6 HD3 LYS 93 - H ASN 96 far 9 92 10 - 4.3-8.4 HB2 MET 68 - H ASN 96 far 0 100 0 - 5.6-6.7 HG2 ARG 89 - H ASN 96 far 0 100 0 - 9.0-12.6 HB VAL 71 - H ASN 96 far 0 100 0 - 9.3-10.8 HG LEU 26 - H ASN 96 far 0 76 0 - 10.0-14.3 Violated in 1 structures by 0.00 A. Peak 7126 from nnoeabs.peaks (1.70, 8.08, 116.13 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 95 + H ASN 96 OK 100 100 100 100 1.9-4.4 3.0/7124=66...(17) HG LEU 97 + H ASN 96 OK 71 85 85 98 3.3-6.9 3.0/9088=41...(18) HD2 LYS 93 - H ASN 96 far 11 71 15 - 3.9-8.6 HG3 ARG 89 - H ASN 96 far 0 78 0 - 8.0-11.5 HG LEU 26 - H ASN 96 far 0 93 0 - 10.0-14.3 Violated in 1 structures by 0.02 A. Peak 7127 from nnoeabs.peaks (1.76, 8.08, 116.13 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 95 + H ASN 96 OK 100 100 100 100 2.4-4.6 2.1/7128=79...(14) HG LEU 72 - H ASN 96 far 0 68 0 - 6.4-8.1 HB3 MET 59 - H ASN 96 far 0 85 0 - 6.7-10.0 Violated in 6 structures by 0.14 A. Peak 7128 from nnoeabs.peaks (0.78, 8.08, 116.13 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + H ASN 96 OK 100 100 100 100 3.5-4.1 2.1/7127=61...(21) QD1 LEU 72 - H ASN 96 far 0 83 0 - 4.9-8.5 QD2 LEU 72 - H ASN 96 far 0 90 0 - 5.4-7.2 QG2 VAL 73 - H ASN 96 far 0 78 0 - 8.8-9.7 Violated in 16 structures by 0.12 A. Peak 7129 from nnoeabs.peaks (0.82, 8.08, 116.13 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + H ASN 96 OK 100 100 100 100 1.9-4.5 7120/7123=70...(23) Violated in 10 structures by 0.09 A. Peak 7130 from nnoeabs.peaks (4.38, 8.08, 116.13 ppm; 2.55 A): 1 out of 3 assignments used, quality = 0.98: * HA ASN 96 + H ASN 96 OK 98 100 100 98 2.3-2.8 3167=79, 7150/7149=34...(16) HA ASP 65 - H ASN 96 far 0 78 0 - 7.4-9.4 HA ASP 30 - H ASN 96 far 0 96 0 - 8.6-12.5 Violated in 15 structures by 0.15 A. Peak 7131 from nnoeabs.peaks (2.74, 8.08, 116.13 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + H ASN 96 OK 100 100 100 100 3.2-3.7 3174=99, 1.8/3181=68...(14) HE2 LYS 76 - H ASN 96 far 0 83 0 - 9.7-12.6 Violated in 20 structures by 0.35 A. Peak 7132 from nnoeabs.peaks (3.11, 8.08, 116.13 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 96 + H ASN 96 OK 100 100 100 100 3.3-3.8 3181=100, 1.8/7131=71...(16) HA ALA 105 - H ASN 96 far 0 100 0 - 9.5-11.4 Violated in 20 structures by 0.32 A. Peak 7134 from nnoeabs.peaks (7.60, 8.08, 116.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.99: * HD22 ASN 96 + H ASN 96 OK 98 100 100 98 4.0-4.5 7145/7131=69...(5) H LYS 93 + H ASN 96 OK 21 83 25 99 4.3-5.4 2.9/11692=64...(15) Violated in 17 structures by 0.27 A. Peak 7135 from nnoeabs.peaks (7.65, 8.08, 116.13 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + H ASN 96 OK 100 100 100 100 1.5-2.5 7149=100, 7150/7130=56...(17) H LYS 93 - H ASN 96 far 0 57 0 - 4.3-5.4 H LEU 66 - H ASN 96 far 0 95 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 7136 from nnoeabs.peaks (6.80, 6.80, 113.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 96 + HD21 ASN 96 OK 100 100 - 100 Peak 7138 from nnoeabs.peaks (4.38, 6.80, 113.11 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.3-4.6 4.4=100 HA ASP 65 - HD21 ASN 96 far 0 78 0 - 9.3-13.5 HA ASP 30 - HD21 ASN 96 far 0 96 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 7139 from nnoeabs.peaks (2.74, 6.80, 113.11 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.5-4.1 7145/1.7=77, 3.5=75...(9) Violated in 20 structures by 0.67 A. Peak 7140 from nnoeabs.peaks (3.11, 6.80, 113.11 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.8-4.1 3.5=79, 7146/1.7=77...(9) Violated in 20 structures by 0.71 A. Peak 7141 from nnoeabs.peaks (7.60, 6.80, 113.11 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HD21 ASN 96 OK 100 100 100 100 1.7-1.7 1.7=100 H LYS 93 - HD21 ASN 96 far 0 83 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 7142 from nnoeabs.peaks (7.60, 7.60, 113.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 96 + HD22 ASN 96 OK 100 100 - 100 Peak 7144 from nnoeabs.peaks (4.38, 7.60, 113.11 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HD22 ASN 96 OK 100 100 100 100 1.7-4.1 3172=100, 3175/7145=85...(7) HA ASP 65 - HD22 ASN 96 far 0 78 0 - 8.1-12.4 HA ASP 30 - HD22 ASN 96 far 0 96 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 7145 from nnoeabs.peaks (2.74, 7.60, 113.11 ppm; 2.96 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASN 96 + HD22 ASN 96 OK 99 100 100 99 2.2-3.5 3179=86, 1.8/7146=65...(6) Violated in 12 structures by 0.22 A. Peak 7146 from nnoeabs.peaks (3.11, 7.60, 113.11 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HD22 ASN 96 OK 100 100 100 100 3.0-3.5 3186=90, 1.8/7145=70...(6) Violated in 19 structures by 0.28 A. Peak 7147 from nnoeabs.peaks (6.80, 7.60, 113.11 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 96 + HD22 ASN 96 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7148 from nnoeabs.peaks (7.65, 7.65, 117.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 97 + H LEU 97 OK 100 100 - 100 Peak 7149 from nnoeabs.peaks (8.08, 7.65, 117.93 ppm; 2.95 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + H LEU 97 OK 100 100 100 100 1.5-2.5 7135=93, 7130/7150=53...(17) Violated in 0 structures by 0.00 A. Peak 7150 from nnoeabs.peaks (4.38, 7.65, 117.93 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.98: * HA ASN 96 + H LEU 97 OK 98 100 100 98 2.7-3.5 3173=70, 7130/7149=54...(10) HA ASP 65 - H LEU 97 far 0 78 0 - 7.3-9.8 HA ASP 30 - H LEU 97 far 0 96 0 - 9.9-13.4 Violated in 18 structures by 0.33 A. Peak 7151 from nnoeabs.peaks (2.74, 7.65, 117.93 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + H LEU 97 OK 100 100 100 100 2.9-4.4 3180=100, 1.8/3187=85...(8) Violated in 16 structures by 0.21 A. Peak 7152 from nnoeabs.peaks (3.11, 7.65, 117.93 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.95: * HB3 ASN 96 + H LEU 97 OK 95 100 95 100 3.0-4.7 3187=100, 1.8/3180=79...(12) HA ALA 105 - H LEU 97 far 0 100 0 - 8.4-10.6 Violated in 7 structures by 0.16 A. Peak 7155 from nnoeabs.peaks (4.55, 7.65, 117.93 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + H LEU 97 OK 100 100 100 100 2.7-2.9 2.9=100 HA PRO 98 - H LEU 97 far 0 100 0 - 5.5-5.9 HA MET 59 - H LEU 97 far 0 99 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (1.60, 7.65, 117.93 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 97 + H LEU 97 OK 99 100 100 99 3.3-3.6 1.8/7157=59, 3195=51...(17) HB3 LEU 64 - H LEU 97 far 0 97 0 - 6.8-9.8 HG LEU 108 - H LEU 97 far 0 100 0 - 6.9-8.4 Violated in 20 structures by 0.58 A. Peak 7157 from nnoeabs.peaks (1.26, 7.65, 117.93 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 97 + H LEU 97 OK 100 100 100 100 2.1-2.6 1.8/7156=78, 4.0=53...(21) HG12 ILE 101 - H LEU 97 far 0 68 0 - 5.5-10.5 QB ALA 104 - H LEU 97 far 0 73 0 - 5.6-7.4 QG2 THR 99 - H LEU 97 far 0 100 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 7158 from nnoeabs.peaks (1.68, 7.65, 117.93 ppm; 2.89 A): 3 out of 7 assignments used, quality = 0.95: * HG LEU 97 + H LEU 97 OK 84 100 85 99 2.4-4.5 2.1/7159=49, 2.1/7160=49...(18) HB3 LEU 95 + H LEU 97 OK 46 85 70 77 2.5-4.8 3.1/11419=28...(12) HB2 LEU 95 + H LEU 97 OK 39 87 55 81 2.8-5.3 3.1/11419=28...(13) HD2 LYS 93 - H LEU 97 far 0 99 0 - 5.1-9.8 HB2 MET 68 - H LEU 97 far 0 78 0 - 6.5-7.9 HG2 ARG 89 - H LEU 97 far 0 87 0 - 9.2-12.3 HG LEU 26 - H LEU 97 far 0 100 0 - 10.0-14.1 Violated in 2 structures by 0.05 A. Peak 7159 from nnoeabs.peaks (0.85, 7.65, 117.93 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + H LEU 97 OK 100 100 100 100 1.9-3.8 3217/2.9=64, 2.1/3223=61...(20) QD1 LEU 64 - H LEU 97 far 0 95 0 - 4.7-7.1 QG2 ILE 56 - H LEU 97 far 0 85 0 - 8.8-11.0 Violated in 2 structures by 0.03 A. Peak 7160 from nnoeabs.peaks (0.88, 7.65, 117.93 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.95: * QD1 LEU 97 + H LEU 97 OK 95 100 95 100 1.8-4.3 3223=86, 3.2/7156=54...(19) QD1 ILE 101 - H LEU 97 far 0 100 0 - 4.5-7.8 QD1 LEU 64 - H LEU 97 far 0 81 0 - 4.7-7.1 QG2 ILE 101 - H LEU 97 far 0 100 0 - 6.2-8.9 QG1 VAL 63 - H LEU 97 far 0 68 0 - 7.5-9.8 QG2 ILE 56 - H LEU 97 far 0 92 0 - 8.8-11.0 Violated in 18 structures by 0.59 A. Peak 7161 from nnoeabs.peaks (8.31, 8.31, 113.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 99 + H THR 99 OK 100 100 - 100 H THR 18 + H THR 18 OK 81 81 - 100 Peak 7162 from nnoeabs.peaks (4.55, 8.31, 113.66 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + H THR 99 OK 100 100 100 100 2.2-3.4 3257=95, 2.3/3265=39...(13) HA LEU 97 - H THR 99 far 15 100 15 - 3.7-6.5 HA HIS 14 - H THR 18 far 0 44 0 - 5.5-12.3 HA MET 59 - H THR 99 far 0 95 0 - 7.8-12.4 Violated in 3 structures by 0.04 A. Peak 7163 from nnoeabs.peaks (2.35, 8.31, 113.66 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + H THR 99 OK 100 100 100 100 3.1-4.6 3265=100, 2.3/7162=88...(15) HG3 MET 11 - H THR 18 far 0 49 0 - 8.5-18.2 Violated in 8 structures by 0.14 A. Peak 7164 from nnoeabs.peaks (1.95, 8.31, 113.66 ppm; 4.24 A): 1 out of 10 assignments used, quality = 1.00: * HB3 PRO 98 + H THR 99 OK 100 100 100 100 1.7-4.3 4.2=100 HB2 LYS 61 - H THR 18 far 0 86 0 - 5.8-16.5 HB2 GLN 62 - H THR 18 far 0 56 0 - 5.9-17.2 HB ILE 56 - H THR 18 far 0 87 0 - 6.5-14.2 HG3 PRO 12 - H THR 18 far 0 49 0 - 7.0-14.4 HG2 PRO 12 - H THR 18 far 0 56 0 - 7.1-14.1 HB2 ARG 89 - H THR 99 far 0 87 0 - 7.5-13.3 HB3 MET 11 - H THR 18 far 0 81 0 - 7.6-16.8 HB2 GLN 62 - H THR 99 far 0 71 0 - 8.3-13.7 HB2 LYS 61 - H THR 99 far 0 99 0 - 9.1-14.2 Violated in 1 structures by 0.00 A. Peak 7165 from nnoeabs.peaks (2.04, 8.31, 113.66 ppm; 6.20 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 98 + H THR 99 OK 100 100 100 100 3.1-5.8 2.3/3265=100...(13) HG3 PRO 98 + H THR 99 OK 96 96 100 100 3.6-5.8 2.3/3265=100...(12) HB3 GLN 62 - H THR 18 far 3 60 5 - 6.4-18.1 HB3 LYS 61 - H THR 18 far 2 49 5 - 6.7-17.8 HB3 LYS 61 - H THR 99 far 0 63 0 - 7.6-14.8 HB3 GLN 62 - H THR 99 far 0 76 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 7166 from nnoeabs.peaks (2.06, 8.31, 113.66 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 98 + H THR 99 OK 100 100 100 100 3.6-5.8 2.3/3265=100...(12) HG2 PRO 98 + H THR 99 OK 96 96 100 100 3.1-5.8 2.3/7163=100...(13) HB3 LYS 61 - H THR 99 far 5 90 5 - 7.6-14.8 HB3 GLN 62 - H THR 18 far 4 81 5 - 6.4-18.1 HB3 LYS 61 - H THR 18 far 4 74 5 - 6.7-17.8 HB3 GLN 62 - H THR 99 far 0 97 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 7169 from nnoeabs.peaks (4.10, 8.31, 113.66 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + H THR 99 OK 100 100 100 100 2.3-2.9 3.0=100 HA GLU 90 - H THR 99 far 0 68 0 - 7.5-13.3 Violated in 0 structures by 0.00 A. Peak 7170 from nnoeabs.peaks (4.27, 8.31, 113.66 ppm; 4.15 A): 3 out of 5 assignments used, quality = 1.00: * HB THR 99 + H THR 99 OK 100 100 100 100 2.3-3.3 3.8=100 HA THR 18 + H THR 18 OK 58 58 100 100 2.7-2.9 3.0=100 HB THR 92 + H THR 99 OK 21 78 40 66 2.5-8.6 ~10120=37, ~10163=36...(5) HA ARG 89 - H THR 99 far 0 63 0 - 5.4-11.4 HA LEU 95 - H THR 99 far 0 99 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 7171 from nnoeabs.peaks (1.26, 8.31, 113.66 ppm; 3.52 A): 1 out of 10 assignments used, quality = 1.00: * QG2 THR 99 + H THR 99 OK 100 100 100 100 2.0-3.5 3300=100, 3301/3.0=73...(11) HB3 LEU 97 - H THR 99 far 15 100 15 - 2.8-7.2 QB ALA 104 - H THR 99 poor 6 78 30 26 3.6-8.0 3293/3.0=11, 7177/4.6=8...(6) HG12 ILE 101 - H THR 99 far 0 63 0 - 5.0-7.6 HG12 ILE 58 - H THR 18 far 0 53 0 - 5.9-13.3 HG2 LYS 61 - H THR 99 far 0 99 0 - 6.9-14.6 HG3 LYS 61 - H THR 99 far 0 100 0 - 7.3-13.3 HG3 LYS 61 - H THR 18 far 0 88 0 - 8.2-19.0 HG2 LYS 61 - H THR 18 far 0 86 0 - 8.4-17.7 QG2 THR 102 - H THR 99 far 0 98 0 - 9.5-10.7 Violated in 1 structures by 0.00 A. Peak 7173 from nnoeabs.peaks (7.73, 7.73, 114.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 100 + H SER 100 OK 100 100 - 100 Peak 7175 from nnoeabs.peaks (4.10, 7.73, 114.05 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + H SER 100 OK 100 100 100 100 2.7-3.5 3.6=100 HA GLU 90 - H SER 100 far 0 68 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 7176 from nnoeabs.peaks (4.27, 7.73, 114.05 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.98: * HB THR 99 + H SER 100 OK 98 100 100 98 3.9-4.6 4.4=74, 3292/3.6=72...(6) HB THR 92 - H SER 100 far 0 78 0 - 5.1-8.9 HA ARG 89 - H SER 100 far 0 63 0 - 6.8-11.5 Violated in 18 structures by 0.32 A. Peak 7177 from nnoeabs.peaks (1.26, 7.73, 114.05 ppm; 4.55 A): 3 out of 7 assignments used, quality = 1.00: * QG2 THR 99 + H SER 100 OK 100 100 100 100 2.1-3.7 4.0=100 QB ALA 104 + H SER 100 OK 52 78 85 79 3.3-6.5 10127/9166=48...(9) HG12 ILE 101 + H SER 100 OK 31 63 50 98 3.1-6.2 3.0/9166=69, 4.7/7181=49...(11) HB3 LEU 97 - H SER 100 far 5 100 5 - 5.0-8.5 HG2 LYS 61 - H SER 100 far 0 99 0 - 6.9-13.9 HG3 LYS 61 - H SER 100 far 0 100 0 - 7.1-12.7 QG2 THR 102 - H SER 100 far 0 98 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 7178 from nnoeabs.peaks (4.30, 7.73, 114.05 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 100 + H SER 100 OK 100 100 100 100 2.8-2.9 2.9=100 HA ARG 89 - H SER 100 far 0 98 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 7179 from nnoeabs.peaks (3.83, 7.73, 114.05 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + H SER 100 OK 100 100 100 100 2.2-3.7 4.1=90, 3307/2.9=82...(11) HA ALA 104 - H SER 100 far 0 98 0 - 5.7-8.8 Violated in 0 structures by 0.00 A. Peak 7180 from nnoeabs.peaks (4.01, 7.73, 114.05 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 100 + H SER 100 OK 100 100 100 100 2.1-3.6 3315=100, 3308/2.9=85...(11) HB THR 107 - H SER 100 far 0 100 0 - 8.5-11.2 HB2 SER 103 - H SER 100 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 7181 from nnoeabs.peaks (7.43, 7.73, 114.05 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + H SER 100 OK 100 100 100 100 1.7-2.6 7183=81, 7184/2.9=78...(14) Violated in 0 structures by 0.00 A. Peak 7182 from nnoeabs.peaks (7.43, 7.43, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + H ILE 101 OK 100 100 - 100 Peak 7183 from nnoeabs.peaks (7.73, 7.43, 121.94 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H SER 100 + H ILE 101 OK 100 100 100 100 1.7-2.6 7181=100, 2.9/7184=85...(14) H GLN 62 - H ILE 101 far 0 100 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 7184 from nnoeabs.peaks (4.30, 7.43, 121.94 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: * HA SER 100 + H ILE 101 OK 99 100 100 99 3.0-3.5 3.6=86, 2.9/7181=39...(8) HA ARG 89 - H ILE 101 far 0 98 0 - 7.0-10.5 Violated in 7 structures by 0.01 A. Peak 7185 from nnoeabs.peaks (3.83, 7.43, 121.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + H ILE 101 OK 99 100 100 99 3.1-4.5 4.5=99 HA ALA 104 + H ILE 101 OK 67 98 70 98 4.4-7.1 9169/3336=70...(9) Violated in 0 structures by 0.00 A. Peak 7186 from nnoeabs.peaks (4.01, 7.43, 121.94 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 100 + H ILE 101 OK 99 100 100 99 3.6-4.5 4.5=99 HB THR 107 - H ILE 101 far 0 100 0 - 7.2-9.6 HB2 SER 103 - H ILE 101 far 0 100 0 - 8.2-9.2 Violated in 4 structures by 0.01 A. Peak 7187 from nnoeabs.peaks (4.21, 7.43, 121.94 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + H ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 HA THR 102 - H ILE 101 far 0 100 0 - 5.2-5.9 HB THR 102 - H ILE 101 far 0 83 0 - 6.7-7.1 HA LYS 93 - H ILE 101 far 0 100 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 7188 from nnoeabs.peaks (1.90, 7.43, 121.94 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 101 + H ILE 101 OK 100 100 100 100 2.1-2.8 3328=68, 2.1/3336=46...(28) HB2 MET 59 - H ILE 101 far 0 87 0 - 7.0-10.5 HB3 ARG 89 - H ILE 101 far 0 100 0 - 8.1-11.6 HB3 LYS 93 - H ILE 101 far 0 97 0 - 8.8-12.7 HB2 GLN 62 - H ILE 101 far 0 71 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 7189 from nnoeabs.peaks (0.88, 7.43, 121.94 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 101 + H ILE 101 OK 100 100 100 100 3.4-3.8 3336=89, 2.1/7188=81...(27) QD1 ILE 101 + H ILE 101 OK 100 100 100 100 1.7-4.3 3360=82, 2.1/7191=74...(31) QD1 LEU 97 - H ILE 101 far 5 100 5 - 4.4-7.6 QD1 LEU 64 - H ILE 101 far 0 76 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 7190 from nnoeabs.peaks (1.23, 7.43, 121.94 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + H ILE 101 OK 100 100 100 100 2.0-4.0 3344=93, 1.8/7191=79...(23) QG2 THR 99 + H ILE 101 OK 28 63 50 90 4.0-5.1 9161/7184=45...(7) HB3 LEU 97 - H ILE 101 far 0 68 0 - 5.1-8.2 QG2 THR 107 - H ILE 101 far 0 97 0 - 6.8-9.3 HG3 LYS 61 - H ILE 101 far 0 63 0 - 7.1-11.8 Violated in 5 structures by 0.01 A. Peak 7191 from nnoeabs.peaks (1.49, 7.43, 121.94 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + H ILE 101 OK 100 100 100 100 2.1-3.8 3352=86, 1.8/3344=63...(22) Violated in 4 structures by 0.04 A. Peak 7192 from nnoeabs.peaks (0.89, 7.43, 121.94 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 101 + H ILE 101 OK 100 100 100 100 1.7-4.3 3360=82, 2.1/7191=74...(31) QG2 ILE 101 + H ILE 101 OK 100 100 100 100 3.4-3.8 3336=89, 2.1/7188=81...(27) QD1 LEU 97 - H ILE 101 far 5 100 5 - 4.4-7.6 QD1 LEU 64 - H ILE 101 far 0 68 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 7194 from nnoeabs.peaks (8.24, 8.24, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 102 + H THR 102 OK 100 100 - 100 Peak 7196 from nnoeabs.peaks (4.21, 8.24, 120.14 ppm; 4.35 A): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.3 3.6=100 HA THR 102 + H THR 102 OK 100 100 100 100 2.7-2.9 3.0=100 HB THR 102 + H THR 102 OK 83 83 100 100 2.4-3.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 7197 from nnoeabs.peaks (1.90, 8.24, 120.14 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 101 + H THR 102 OK 100 100 100 100 3.7-4.4 4.3=100 HB2 MET 59 - H THR 102 far 4 87 5 - 5.8-11.8 HB2 ARG 144 - H THR 102 far 0 60 0 - 10.0-21.4 Violated in 0 structures by 0.00 A. Peak 7198 from nnoeabs.peaks (0.88, 8.24, 120.14 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 101 + H THR 102 OK 100 100 100 100 1.9-3.0 4.1=100 QD1 ILE 101 + H THR 102 OK 100 100 100 100 3.4-5.4 3361/3.6=92, 3362/4.3=88...(17) QD1 LEU 97 - H THR 102 far 15 100 15 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 7199 from nnoeabs.peaks (1.23, 8.24, 120.14 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + H THR 102 OK 100 100 100 100 2.7-5.3 3324/3.6=100, 10173=99...(9) QG2 THR 107 + H THR 102 OK 62 97 85 76 6.0-8.2 9245/4.1=44...(5) HG3 LYS 61 - H THR 102 far 6 63 10 - 6.1-13.3 QG2 THR 99 - H THR 102 far 3 63 5 - 7.5-8.6 HB3 LEU 97 - H THR 102 far 0 68 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 7201 from nnoeabs.peaks (0.89, 8.24, 120.14 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 101 + H THR 102 OK 100 100 100 100 3.4-5.4 3361/3.6=92, 3362/4.3=88...(17) QG2 ILE 101 + H THR 102 OK 100 100 100 100 1.9-3.0 4.1=100 QD1 LEU 97 - H THR 102 far 15 100 15 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 7202 from nnoeabs.peaks (4.21, 8.24, 120.14 ppm; 4.36 A): 3 out of 4 assignments used, quality = 1.00: * HA THR 102 + H THR 102 OK 100 100 100 100 2.7-2.9 3.0=100 HA ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.3 3.6=100 HB THR 102 + H THR 102 OK 87 87 100 100 2.4-3.0 3.9=100 HB THR 92 - H THR 102 far 0 60 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 7203 from nnoeabs.peaks (4.23, 8.24, 120.14 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: * HB THR 102 + H THR 102 OK 100 100 100 100 2.4-3.0 3.9=100 HA THR 102 + H THR 102 OK 87 87 100 100 2.7-2.9 3.0=100 HA ILE 101 + H THR 102 OK 83 83 100 100 2.1-2.3 3.6=100 HB THR 92 - H THR 102 far 0 97 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 7204 from nnoeabs.peaks (1.27, 8.24, 120.14 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 102 + H THR 102 OK 100 100 100 100 3.7-3.9 4.0=100 QB ALA 104 + H THR 102 OK 88 95 95 98 4.5-5.3 10829/3.6=59...(10) HG3 LYS 61 - H THR 102 far 0 98 0 - 6.1-13.3 HG2 LYS 61 - H THR 102 far 0 100 0 - 6.4-12.3 QG2 THR 99 - H THR 102 far 0 98 0 - 7.5-8.6 HB3 LEU 97 - H THR 102 far 0 97 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (8.40, 8.40, 115.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 103 + H SER 103 OK 100 100 - 100 H LEU 116 + H LEU 116 OK 38 38 - 100 Peak 7208 from nnoeabs.peaks (4.21, 8.40, 115.87 ppm; 6.45 A): 3 out of 6 assignments used, quality = 1.00: * HA THR 102 + H SER 103 OK 100 100 100 100 2.2-3.6 3.6=100 HA ILE 101 + H SER 103 OK 92 100 100 92 3.6-5.5 3.2/10188=44...(7) HB THR 102 + H SER 103 OK 87 87 100 100 2.4-4.5 4.6=100 HA PHE 43 - H LEU 116 far 4 41 10 - 7.2-8.5 HB THR 92 - H SER 103 far 0 60 0 - 8.1-11.4 HA PHE 67 - H LEU 116 far 0 36 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 7209 from nnoeabs.peaks (4.23, 8.40, 115.87 ppm; 6.45 A): 3 out of 4 assignments used, quality = 1.00: * HB THR 102 + H SER 103 OK 100 100 100 100 2.4-4.5 4.6=100 HA THR 102 + H SER 103 OK 87 87 100 100 2.2-3.6 3.6=100 HA ILE 101 + H SER 103 OK 75 83 100 91 3.6-5.5 3.2/10188=44...(7) HB THR 92 - H SER 103 far 0 97 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 7210 from nnoeabs.peaks (1.27, 8.40, 115.87 ppm; 5.93 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 102 + H SER 103 OK 100 100 100 100 3.1-4.2 4.2=100 QB ALA 104 + H SER 103 OK 89 95 100 94 4.0-4.5 9205/3.0=82, 7204/4.6=36...(6) QG2 THR 99 - H SER 103 far 0 98 0 - 7.5-9.9 HB3 LEU 97 - H SER 103 far 0 97 0 - 8.6-11.9 HG3 LYS 61 - H SER 103 far 0 98 0 - 9.7-14.5 HG2 LYS 61 - H SER 103 far 0 100 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 7211 from nnoeabs.peaks (4.47, 8.40, 115.87 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 103 + H SER 103 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 13 - H SER 103 far 0 73 0 - 9.6-29.8 Violated in 0 structures by 0.00 A. Peak 7212 from nnoeabs.peaks (4.01, 8.40, 115.87 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HB2 SER 103 + H SER 103 OK 100 100 100 100 3.1-4.0 4.1=100 HB THR 107 + H SER 103 OK 75 100 100 76 5.0-7.1 7218/4.6=42...(4) HA MET 113 + H LEU 116 OK 45 45 100 100 3.0-5.5 3.6/9312=98, 9387/4.5=92...(10) HA LYS 114 + H LEU 116 OK 45 45 100 100 4.2-5.8 3.0/9312=100...(6) HB3 SER 100 - H SER 103 far 5 100 5 - 7.4-9.5 HA LEU 69 - H LEU 116 far 0 44 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 7213 from nnoeabs.peaks (3.96, 8.40, 115.87 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 SER 103 + H SER 103 OK 100 100 100 100 2.5-3.8 4.1=100 HA ALA 60 - H SER 103 poor 17 99 45 37 6.9-11.5 8317/10188=23, 8317/10188=17 HA PHE 106 - H SER 103 far 10 100 10 - 7.5-8.1 HA3 GLY 143 - H SER 103 far 0 97 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 7215 from nnoeabs.peaks (8.00, 8.00, 124.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 104 + H ALA 104 OK 100 100 - 100 Peak 7217 from nnoeabs.peaks (4.47, 8.00, 124.10 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + H ALA 104 OK 100 100 100 100 2.6-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 7218 from nnoeabs.peaks (4.01, 8.00, 124.10 ppm; 4.90 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 103 + H ALA 104 OK 100 100 100 100 4.2-4.6 4.6=100 HB THR 107 + H ALA 104 OK 100 100 100 100 4.7-5.3 3403/2.8=90, 9203/2.9=85...(10) HB3 SER 100 - H ALA 104 far 0 100 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 7219 from nnoeabs.peaks (3.96, 8.00, 124.10 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 103 + H ALA 104 OK 100 100 100 100 4.2-4.7 4.6=100 HA PHE 106 - H ALA 104 far 0 100 0 - 6.6-7.2 HA ALA 60 - H ALA 104 far 0 99 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 7220 from nnoeabs.peaks (3.84, 8.00, 124.10 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H ALA 104 OK 100 100 100 100 2.7-2.8 2.8=100 HB2 SER 100 - H ALA 104 far 0 98 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 7221 from nnoeabs.peaks (1.28, 8.00, 124.10 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 104 + H ALA 104 OK 100 100 100 100 2.1-2.3 2.9=100 QG2 THR 102 - H ALA 104 far 0 95 0 - 4.6-5.3 QG2 THR 99 - H ALA 104 far 0 78 0 - 6.3-10.0 HB3 LEU 97 - H ALA 104 far 0 73 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 7222 from nnoeabs.peaks (8.25, 8.00, 124.10 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 105 + H ALA 104 OK 100 100 100 100 2.9-3.2 7225=100, 7227/2.9=77...(15) H THR 102 + H ALA 104 OK 77 97 95 84 3.8-4.9 4.1/10604=43...(8) Violated in 0 structures by 0.00 A. Peak 7224 from nnoeabs.peaks (8.25, 8.25, 118.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 105 + H ALA 105 OK 100 100 - 100 Peak 7225 from nnoeabs.peaks (8.00, 8.25, 118.38 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 104 + H ALA 105 OK 100 100 100 100 2.9-3.2 2.9/7227=77, 4.6=62...(16) H ARG 145 - H ALA 105 far 0 98 0 - 8.2-21.5 Violated in 0 structures by 0.00 A. Peak 7226 from nnoeabs.peaks (3.84, 8.25, 118.38 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H ALA 105 OK 100 100 100 100 3.6-3.6 3.6=100 HB2 SER 100 - H ALA 105 far 0 98 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 7227 from nnoeabs.peaks (1.28, 8.25, 118.38 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.99: * QB ALA 104 + H ALA 105 OK 99 100 100 99 1.9-2.4 3407=80, 9222/7229=49...(16) QG2 THR 102 - H ALA 105 far 0 95 0 - 5.8-7.5 QG2 THR 99 - H ALA 105 far 0 78 0 - 6.6-11.6 HB3 LEU 97 - H ALA 105 far 0 73 0 - 6.8-10.2 HG12 ILE 83 - H ALA 105 far 0 73 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 7228 from nnoeabs.peaks (3.11, 8.25, 118.38 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 105 + H ALA 105 OK 100 100 100 100 2.8-2.8 2.9=100 HB3 PHE 106 - H ALA 105 far 0 93 0 - 5.1-5.7 HD2 ARG 109 - H ALA 105 far 0 100 0 - 7.6-10.8 HD2 ARG 145 - H ALA 105 far 0 99 0 - 9.1-25.8 HD3 ARG 145 - H ALA 105 far 0 99 0 - 9.3-25.4 Violated in 0 structures by 0.00 A. Peak 7229 from nnoeabs.peaks (1.12, 8.25, 118.38 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.95: * QB ALA 105 + H ALA 105 OK 95 100 100 95 2.0-2.2 3415=73, 7237/7235=32...(10) Violated in 0 structures by 0.00 A. Peak 7230 from nnoeabs.peaks (7.70, 8.25, 118.38 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H ALA 105 OK 100 100 100 100 2.6-2.9 7235=100, 7237/7229=66...(19) Violated in 0 structures by 0.00 A. Peak 7231 from nnoeabs.peaks (8.15, 8.25, 118.38 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H ALA 105 OK 100 100 100 100 3.9-4.2 7248=75, 7244/7235=64...(15) Violated in 20 structures by 0.30 A. Peak 7232 from nnoeabs.peaks (7.70, 7.70, 117.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H PHE 106 OK 100 100 - 100 Peak 7234 from nnoeabs.peaks (3.84, 7.70, 117.43 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H PHE 106 OK 100 100 100 100 4.2-5.0 2.1/9226=79, 3.6/7235=72...(10) HA THR 110 - H PHE 106 far 0 65 0 - 8.7-9.7 Violated in 13 structures by 0.21 A. Peak 7235 from nnoeabs.peaks (8.25, 7.70, 117.43 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H PHE 106 OK 100 100 100 100 2.6-2.9 7230=99, 7229/7237=66...(19) H THR 102 - H PHE 106 far 0 97 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 7236 from nnoeabs.peaks (3.11, 7.70, 117.43 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 105 + H PHE 106 OK 100 100 100 100 3.5-3.6 3.6=76, 2.1/7237=74...(17) HB3 PHE 106 + H PHE 106 OK 93 93 100 99 2.7-3.0 1.8/7239=78, 3438=76...(9) HD2 ARG 109 - H PHE 106 far 0 100 0 - 5.2-8.6 HD3 ARG 145 - H PHE 106 far 0 99 0 - 7.9-23.7 HD2 ARG 145 - H PHE 106 far 0 99 0 - 8.3-24.0 Violated in 0 structures by 0.00 A. Peak 7237 from nnoeabs.peaks (1.12, 7.70, 117.43 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 105 + H PHE 106 OK 99 100 100 99 2.3-2.8 3418=71, 7229/7235=43...(17) Violated in 0 structures by 0.00 A. Peak 7238 from nnoeabs.peaks (3.96, 7.70, 117.43 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 106 + H PHE 106 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 103 - H PHE 106 far 5 100 5 - 4.0-5.1 HA LYS 86 - H PHE 106 far 0 68 0 - 7.6-9.1 HA2 GLY 143 - H PHE 106 far 0 71 0 - 9.0-14.9 HA3 GLY 143 - H PHE 106 far 0 93 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 7239 from nnoeabs.peaks (2.95, 7.70, 117.43 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.97: * HB2 PHE 106 + H PHE 106 OK 97 100 100 97 2.2-2.5 1.8/3438=54, 4.0=40...(13) Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (3.12, 7.70, 117.43 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 106 + H PHE 106 OK 99 100 100 99 2.7-3.0 3438=78, 1.8/7239=75...(9) HA ALA 105 + H PHE 106 OK 93 93 100 99 3.5-3.6 2.1/7237=71, 3.6=71...(17) HD2 ARG 109 - H PHE 106 far 0 97 0 - 5.2-8.6 HD3 ARG 145 - H PHE 106 far 0 99 0 - 7.9-23.7 HD2 ARG 145 - H PHE 106 far 0 99 0 - 8.3-24.0 Violated in 0 structures by 0.00 A. Peak 7241 from nnoeabs.peaks (7.14, 7.70, 117.43 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + H PHE 106 OK 100 100 100 100 3.9-4.2 2.5/7239=87, 2.5/3438=79...(12) Violated in 14 structures by 0.06 A. Peak 7244 from nnoeabs.peaks (8.15, 7.70, 117.43 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * H THR 107 + H PHE 106 OK 99 100 100 99 2.4-2.8 7250=83, 7252/7239=40...(15) Violated in 0 structures by 0.00 A. Peak 7246 from nnoeabs.peaks (8.15, 8.15, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H THR 107 OK 100 100 - 100 Peak 7247 from nnoeabs.peaks (3.84, 8.15, 118.33 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H THR 107 OK 100 100 100 100 3.3-3.9 3402=58, 3403/3454=56...(16) HA THR 110 - H THR 107 far 0 65 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 7248 from nnoeabs.peaks (8.25, 8.15, 118.33 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H THR 107 OK 100 100 100 100 3.9-4.2 7231=100, 7235/7244=74...(16) H THR 102 - H THR 107 far 0 97 0 - 7.2-8.2 Violated in 6 structures by 0.01 A. Peak 7249 from nnoeabs.peaks (3.11, 8.15, 118.33 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 105 + H THR 107 OK 100 100 100 100 3.9-4.4 3.6/7244=78, 2.9/7231=78...(15) HB3 PHE 106 + H THR 107 OK 93 93 100 100 2.7-4.3 1.8/7252=95, 4.6=93...(14) HD2 ARG 109 - H THR 107 far 0 100 0 - 5.8-8.7 HD3 ARG 145 - H THR 107 far 0 99 0 - 7.6-25.6 HD2 ARG 145 - H THR 107 far 0 99 0 - 8.0-25.8 Violated in 0 structures by 0.00 A. Peak 7250 from nnoeabs.peaks (7.70, 8.15, 118.33 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H THR 107 OK 100 100 100 100 2.4-2.8 7244=100, 7239/7252=45...(16) Violated in 0 structures by 0.00 A. Peak 7251 from nnoeabs.peaks (3.96, 8.15, 118.33 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 106 + H THR 107 OK 100 100 100 100 3.4-3.5 3.6=100 HB3 SER 103 + H THR 107 OK 59 100 60 99 3.9-5.3 10146/7252=50...(11) HA ALA 60 - H THR 107 far 0 100 0 - 9.0-12.0 HA LYS 86 - H THR 107 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 7252 from nnoeabs.peaks (2.95, 8.15, 118.33 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + H THR 107 OK 100 100 100 100 2.9-3.9 3437=81, 7239/7244=66...(16) Violated in 10 structures by 0.10 A. Peak 7253 from nnoeabs.peaks (3.12, 8.15, 118.33 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 106 + H THR 107 OK 100 100 100 100 2.7-4.3 3445=100, 1.8/7252=85...(14) HA ALA 105 + H THR 107 OK 93 93 100 100 3.9-4.4 3.6/7244=66, 2.9/7231=66...(15) HD2 ARG 109 - H THR 107 far 0 97 0 - 5.8-8.7 HD3 ARG 145 - H THR 107 far 0 99 0 - 7.6-25.6 HD2 ARG 145 - H THR 107 far 0 99 0 - 8.0-25.8 Violated in 0 structures by 0.00 A. Peak 7254 from nnoeabs.peaks (7.14, 8.15, 118.33 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + H THR 107 OK 100 100 100 100 2.8-4.1 2.5/7252=88, 2.5/3445=82...(14) Violated in 0 structures by 0.00 A. Peak 7257 from nnoeabs.peaks (3.71, 8.15, 118.33 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 107 + H THR 107 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 108 - H THR 107 far 0 97 0 - 5.2-5.4 HA ILE 136 - H THR 107 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 7258 from nnoeabs.peaks (4.02, 8.15, 118.33 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 107 + H THR 107 OK 99 100 100 99 2.3-2.6 3454=72, 2.1/7259=57...(17) HB2 SER 103 + H THR 107 OK 79 100 90 88 2.9-4.3 10217/7244=42...(8) Violated in 0 structures by 0.00 A. Peak 7259 from nnoeabs.peaks (1.22, 8.15, 118.33 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.98: * QG2 THR 107 + H THR 107 OK 98 100 100 98 3.7-3.8 4.0=66, 2.1/3454=64...(12) HG12 ILE 101 - H THR 107 far 0 97 0 - 6.5-8.7 Violated in 20 structures by 0.21 A. Peak 7260 from nnoeabs.peaks (8.51, 8.15, 118.33 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + H THR 107 OK 100 100 100 100 2.5-2.9 3.2=100 H GLN 111 - H THR 107 far 0 87 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 7262 from nnoeabs.peaks (8.51, 8.51, 120.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + H LEU 108 OK 100 100 - 100 H LYS 48 + H LYS 48 OK 63 63 - 100 Peak 7263 from nnoeabs.peaks (3.84, 8.51, 120.86 ppm; 4.97 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 104 + H LEU 108 OK 100 100 100 100 3.7-4.5 7247/3.2=80...(8) HA3 GLY 50 - H LYS 48 far 0 47 0 - 6.0-7.2 HA THR 110 - H LEU 108 far 0 65 0 - 6.9-7.4 HD2 PRO 118 - H LYS 48 far 0 57 0 - 9.3-10.8 HA LEU 66 - H LEU 108 far 0 90 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 7266 from nnoeabs.peaks (3.96, 8.51, 120.86 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HA PHE 106 + H LEU 108 OK 100 100 100 100 4.3-5.0 7281/7277=92, ~7244=84...(12) HA LYS 48 + H LYS 48 OK 62 62 100 100 2.8-2.9 3.0=100 HB3 SER 103 + H LEU 108 OK 42 100 55 76 6.4-8.0 ~7258=42, 7251/3.2=37...(5) HA LYS 86 - H LEU 108 far 0 68 0 - 9.1-10.4 HA ALA 60 - H LEU 108 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 7267 from nnoeabs.peaks (8.15, 8.51, 120.86 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H LEU 108 OK 100 100 100 100 2.5-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 7268 from nnoeabs.peaks (3.71, 8.51, 120.86 ppm; 5.31 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 107 + H LEU 108 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 108 + H LEU 108 OK 97 97 100 100 2.7-2.8 2.8=100 HA ILE 91 - H LEU 108 far 0 97 0 - 9.3-10.4 HA ILE 136 - H LEU 108 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 7269 from nnoeabs.peaks (4.02, 8.51, 120.86 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 107 + H LEU 108 OK 100 100 100 100 2.3-2.8 3458=100, 3454/3.2=67...(14) HB2 SER 103 - H LEU 108 far 0 100 0 - 5.3-7.0 HA LEU 69 - H LEU 108 far 0 85 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 7270 from nnoeabs.peaks (1.22, 8.51, 120.86 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + H LEU 108 OK 100 100 100 100 2.7-3.5 4.4=97, 2.1/3458=80...(18) HG12 ILE 101 - H LEU 108 far 0 97 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 7271 from nnoeabs.peaks (3.72, 8.51, 120.86 ppm; 4.95 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 108 + H LEU 108 OK 100 100 100 100 2.7-2.8 2.8=100 HA THR 107 + H LEU 108 OK 97 97 100 100 3.5-3.6 3.6=100 QA GLY 2 - H LYS 48 far 0 34 0 - 7.5-47.3 HA ILE 91 - H LEU 108 far 0 83 0 - 9.3-10.4 HA ILE 136 - H LEU 108 far 0 93 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 7272 from nnoeabs.peaks (0.93, 8.51, 120.86 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + H LEU 108 OK 100 100 100 100 2.4-3.6 3.6=100 QG2 ILE 91 - H LEU 108 far 0 100 0 - 6.3-7.5 HB2 LEU 64 - H LEU 108 far 0 97 0 - 6.6-7.5 QG1 VAL 53 - H LYS 48 far 0 41 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 7273 from nnoeabs.peaks (1.19, 8.51, 120.86 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 108 + H LEU 108 OK 100 100 100 100 2.5-3.6 3.6=100 QD1 LEU 69 - H LEU 108 far 12 83 15 - 4.8-6.0 Violated in 0 structures by 0.00 A. Peak 7274 from nnoeabs.peaks (1.61, 8.51, 120.86 ppm; 4.01 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 108 + H LEU 108 OK 100 100 100 100 1.8-2.6 2.1/3501=73, 2.1/3509=73...(21) HG3 LYS 48 + H LYS 48 OK 61 61 100 100 2.5-3.3 1183=99, 1.8/1172=83...(30) HG3 ARG 49 + H LYS 48 OK 35 61 65 89 4.1-6.5 1274/6453=58, 3493=34...(14) HG3 ARG 109 - H LEU 108 far 3 60 5 - 3.6-7.3 HB2 LEU 97 - H LEU 108 far 0 100 0 - 6.3-8.6 HB3 LEU 64 - H LEU 108 far 0 98 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 7275 from nnoeabs.peaks (0.73, 8.51, 120.86 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 108 + H LEU 108 OK 100 100 100 100 2.9-4.0 3501=100, 3502/2.8=91...(21) QD1 LEU 108 + H LEU 108 OK 90 90 100 100 2.2-3.8 4.4=100 QG2 VAL 73 - H LEU 108 far 0 71 0 - 6.8-7.6 QD1 ILE 136 - H LEU 108 far 0 68 0 - 8.3-10.7 QD2 LEU 87 - H LEU 108 far 0 81 0 - 8.5-12.3 QD1 LEU 72 - H LEU 108 far 0 65 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 7276 from nnoeabs.peaks (0.75, 8.51, 120.86 ppm; 4.38 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 108 + H LEU 108 OK 100 100 100 100 2.2-3.8 4.4=100 QD2 LEU 108 + H LEU 108 OK 90 90 100 100 2.9-4.0 3501=85, 2.1/3509=83...(21) QG2 VAL 73 - H LEU 108 far 0 98 0 - 6.8-7.6 QD1 ILE 136 - H LEU 108 far 0 97 0 - 8.3-10.7 QD1 LEU 72 - H LEU 108 far 0 97 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 7277 from nnoeabs.peaks (7.34, 8.51, 120.86 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + H LEU 108 OK 100 100 100 100 2.7-2.9 4.6=86, 7287/3.6=69...(12) QD PHE 43 - H LYS 48 far 0 61 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 7279 from nnoeabs.peaks (7.34, 7.34, 118.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + H ARG 109 OK 100 100 - 100 Peak 7280 from nnoeabs.peaks (3.11, 7.34, 118.51 ppm; 4.86 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 105 + H ARG 109 OK 100 100 100 100 3.5-4.7 2.1/10207=75...(16) HD2 ARG 109 + H ARG 109 OK 80 100 80 100 4.2-5.9 3.6/7292=82, 3.6/7293=81...(13) HB3 PHE 106 - H ARG 109 far 5 93 5 - 5.6-6.2 HA LEU 79 - H ARG 109 far 0 92 0 - 7.5-8.9 HA VAL 80 - H ARG 109 far 0 68 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7281 from nnoeabs.peaks (3.96, 7.34, 118.51 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 106 + H ARG 109 OK 100 100 100 100 3.5-4.1 3427=79, 3539/7293=52...(15) HB3 SER 103 - H ARG 109 far 0 100 0 - 7.7-9.2 HA LYS 86 - H ARG 109 far 0 68 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 7282 from nnoeabs.peaks (8.15, 7.34, 118.51 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + H ARG 109 OK 100 100 100 100 3.9-4.6 3.2/7277=99, 3.6/7281=98...(10) H TYR 115 - H ARG 109 far 0 57 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7283 from nnoeabs.peaks (3.71, 7.34, 118.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 108 + H ARG 109 OK 97 97 100 100 3.5-3.6 3.6=100 * HA THR 107 + H ARG 109 OK 97 100 100 97 4.3-5.1 3.6/7277=60...(8) HA ILE 136 - H ARG 109 far 0 100 0 - 7.6-9.1 HA ILE 91 - H ARG 109 far 0 97 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 7284 from nnoeabs.peaks (8.51, 7.34, 118.51 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 108 + H ARG 109 OK 99 100 100 99 2.7-2.9 7277=71, 3.6/7287=57...(12) H GLN 111 + H ARG 109 OK 82 87 100 94 4.0-4.8 3.4/7298=60...(11) H VAL 80 - H ARG 109 far 0 83 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7285 from nnoeabs.peaks (3.72, 7.34, 118.51 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + H ARG 109 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 107 + H ARG 109 OK 94 97 100 97 4.3-5.1 3.6/7277=58...(8) HA ILE 136 - H ARG 109 far 0 93 0 - 7.6-9.1 HA ILE 91 - H ARG 109 far 0 83 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 7286 from nnoeabs.peaks (0.93, 7.34, 118.51 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 108 + H ARG 109 OK 99 100 100 99 2.4-3.9 1.8/7287=80, 4.4=64...(10) QG2 ILE 91 - H ARG 109 far 0 100 0 - 6.0-7.3 HB2 LEU 64 - H ARG 109 far 0 97 0 - 8.6-9.5 Violated in 4 structures by 0.01 A. Peak 7287 from nnoeabs.peaks (1.19, 7.34, 118.51 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LEU 108 + H ARG 109 OK 98 100 100 98 2.1-3.9 1.8/7286=66, 4.4=53...(13) QD1 LEU 69 - H ARG 109 far 0 83 0 - 5.4-6.6 Violated in 3 structures by 0.04 A. Peak 7288 from nnoeabs.peaks (1.61, 7.34, 118.51 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 108 + H ARG 109 OK 100 100 100 100 4.0-4.6 3.0/7287=70, 3.0/7286=66...(10) HG3 ARG 109 + H ARG 109 OK 60 60 100 100 1.9-4.6 4.3=85, 2.8/7292=76...(13) HB2 LEU 79 - H ARG 109 far 0 96 0 - 8.0-10.1 HB2 LEU 97 - H ARG 109 far 0 100 0 - 8.7-11.0 HB3 LEU 64 - H ARG 109 far 0 98 0 - 9.1-10.0 HB2 LEU 87 - H ARG 109 far 0 99 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 7289 from nnoeabs.peaks (0.73, 7.34, 118.51 ppm; 4.33 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + H ARG 109 OK 100 100 100 100 4.6-4.9 10225=84, 3502/3.6=77...(10) QD1 LEU 108 + H ARG 109 OK 90 90 100 100 3.2-4.6 3.2/7287=73, 3.2/7286=69...(15) QG2 VAL 73 - H ARG 109 far 0 71 0 - 5.5-6.7 QD1 ILE 136 - H ARG 109 far 0 68 0 - 6.1-8.5 QD2 LEU 87 - H ARG 109 far 0 81 0 - 7.4-11.3 QD1 LEU 72 - H ARG 109 far 0 65 0 - 9.5-12.4 QD1 LEU 87 - H ARG 109 far 0 78 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 7290 from nnoeabs.peaks (0.75, 7.34, 118.51 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 108 + H ARG 109 OK 100 100 100 100 3.2-4.6 3511/7286=65...(15) QD2 LEU 108 + H ARG 109 OK 54 90 60 99 4.6-4.9 3.2/7287=62, 3.2/7286=58...(11) QG2 VAL 73 - H ARG 109 far 0 98 0 - 5.5-6.7 QD1 ILE 136 - H ARG 109 far 0 97 0 - 6.1-8.5 QD1 LEU 72 - H ARG 109 far 0 97 0 - 9.5-12.4 Violated in 1 structures by 0.01 A. Peak 7291 from nnoeabs.peaks (3.61, 7.34, 118.51 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H ARG 109 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 7292 from nnoeabs.peaks (1.38, 7.34, 118.51 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.98: * HB2 ARG 109 + H ARG 109 OK 98 100 100 98 2.1-3.1 1.8/7293=70, 4.0=61...(15) HB VAL 82 - H ARG 109 far 0 98 0 - 7.0-8.4 HD2 LYS 114 - H ARG 109 far 0 65 0 - 8.0-11.5 HB2 LEU 69 - H ARG 109 far 0 100 0 - 8.2-9.6 HG LEU 116 - H ARG 109 far 0 78 0 - 9.3-11.3 HG LEU 132 - H ARG 109 far 0 100 0 - 9.6-11.9 HG2 LYS 86 - H ARG 109 far 0 97 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 7293 from nnoeabs.peaks (1.72, 7.34, 118.51 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ARG 109 + H ARG 109 OK 98 100 100 98 2.1-3.4 1.8/7292=72, 4.0=63...(13) HD2 LYS 86 - H ARG 109 far 0 81 0 - 8.8-12.6 HG3 ARG 89 - H ARG 109 far 0 100 0 - 9.0-12.3 HG3 ARG 140 - H ARG 109 far 0 87 0 - 9.1-12.0 Violated in 1 structures by 0.00 A. Peak 7294 from nnoeabs.peaks (1.56, 7.34, 118.51 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + H ARG 109 OK 100 100 100 100 2.0-4.6 4.3=82, 2.8/7292=74...(17) HG3 ARG 109 + H ARG 109 OK 90 90 100 100 1.9-4.6 4.3=82, 2.8/7292=74...(14) HB3 LEU 79 - H ARG 109 far 0 95 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 7295 from nnoeabs.peaks (1.58, 7.34, 118.51 ppm; 4.14 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 109 + H ARG 109 OK 100 100 100 100 1.9-4.6 4.3=87, 2.8/7292=76...(14) HG2 ARG 109 + H ARG 109 OK 90 90 100 100 2.0-4.6 4.3=87, 2.8/7292=76...(17) HG LEU 108 + H ARG 109 OK 60 60 100 99 4.0-4.6 3.0/7287=71, 3.0/7286=67...(10) HB3 LEU 79 - H ARG 109 far 0 60 0 - 7.3-10.4 HB2 LEU 79 - H ARG 109 far 0 89 0 - 8.0-10.1 HB2 LEU 97 - H ARG 109 far 0 65 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 7296 from nnoeabs.peaks (3.11, 7.34, 118.51 ppm; 4.86 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 105 + H ARG 109 OK 100 100 100 100 3.5-4.7 2.1/10207=75...(16) * HD2 ARG 109 + H ARG 109 OK 80 100 80 100 4.2-5.9 3.6/7292=82, 3.6/7293=81...(13) HB3 PHE 106 - H ARG 109 far 5 97 5 - 5.6-6.2 HA LEU 79 - H ARG 109 far 0 97 0 - 7.5-8.9 HA VAL 80 - H ARG 109 far 0 78 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7297 from nnoeabs.peaks (3.30, 7.34, 118.51 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.74: HB2 TRP 88 + H ARG 109 OK 65 100 70 92 4.7-6.5 9211/10207=51...(13) * HD3 ARG 109 + H ARG 109 OK 25 100 25 100 4.3-6.0 3.6/7292=72, 3.6/7293=72...(15) Violated in 19 structures by 0.27 A. Peak 7298 from nnoeabs.peaks (7.82, 7.34, 118.51 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.99: * H THR 110 + H ARG 109 OK 99 100 100 99 2.8-3.1 7305=91, 7308/7293=44...(13) Violated in 0 structures by 0.00 A. Peak 7299 from nnoeabs.peaks (8.53, 7.34, 118.51 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + H ARG 109 OK 98 100 100 98 4.0-4.8 3.4/7298=75...(11) H LEU 108 + H ARG 109 OK 87 87 100 100 2.7-2.9 4.6=95, 3.6/7287=72...(12) Violated in 0 structures by 0.00 A. Peak 7300 from nnoeabs.peaks (7.82, 7.82, 114.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + H THR 110 OK 100 100 - 100 Peak 7301 from nnoeabs.peaks (3.96, 7.82, 114.50 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 106 + H THR 110 OK 100 100 100 100 3.9-5.1 7281/7298=78...(8) HB3 SER 103 - H THR 110 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7302 from nnoeabs.peaks (3.71, 7.82, 114.50 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + H THR 110 OK 100 100 100 100 3.6-4.1 3451=100, 10240/3599=82...(10) HA LEU 108 + H THR 110 OK 96 97 100 99 4.2-4.9 3.6/7298=85...(8) HA ILE 136 - H THR 110 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 7303 from nnoeabs.peaks (8.51, 7.82, 114.50 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 108 + H THR 110 OK 94 100 100 94 4.2-4.8 7277/7298=54...(12) H GLN 111 + H THR 110 OK 87 87 100 100 2.5-3.1 3.4=100 Violated in 0 structures by 0.00 A. Peak 7304 from nnoeabs.peaks (3.72, 7.82, 114.50 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + H THR 110 OK 98 100 100 98 4.2-4.9 3.6/7298=79...(8) HA THR 107 + H THR 110 OK 97 97 100 100 3.6-4.1 3451=96, 10177/3599=81...(10) HA ILE 136 - H THR 110 far 0 93 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 7305 from nnoeabs.peaks (7.34, 7.82, 114.50 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + H THR 110 OK 100 100 100 100 2.8-3.1 7298=100, 7293/7308=47...(13) Violated in 0 structures by 0.00 A. Peak 7306 from nnoeabs.peaks (3.61, 7.82, 114.50 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H THR 110 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7307 from nnoeabs.peaks (1.38, 7.82, 114.50 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.99: * HB2 ARG 109 + H THR 110 OK 99 100 100 99 2.2-3.9 1.8/7308=81, 4.6=65...(10) HD2 LYS 114 - H THR 110 far 0 65 0 - 5.3-9.0 HG LEU 132 - H THR 110 far 0 100 0 - 8.5-10.7 HG LEU 116 - H THR 110 far 0 78 0 - 8.9-10.9 HB VAL 82 - H THR 110 far 0 98 0 - 9.1-10.3 HB2 LEU 69 - H THR 110 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 7308 from nnoeabs.peaks (1.72, 7.82, 114.50 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ARG 109 + H THR 110 OK 98 100 100 98 2.2-3.8 1.8/7307=69...(10) HG3 ARG 140 - H THR 110 far 0 87 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 7309 from nnoeabs.peaks (1.56, 7.82, 114.50 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + H THR 110 OK 100 100 100 100 3.8-5.1 2.8/7308=85, 2.8/7307=82...(12) HG3 ARG 109 + H THR 110 OK 90 90 100 100 2.3-5.0 2.8/7308=85, 2.8/7307=82...(13) HB3 LEU 79 - H THR 110 far 0 95 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 7310 from nnoeabs.peaks (1.58, 7.82, 114.50 ppm; 4.84 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + H THR 110 OK 100 100 100 100 2.3-5.0 2.8/7308=85, 2.8/7307=82...(13) HG2 ARG 109 + H THR 110 OK 90 90 100 100 3.8-5.1 2.8/7308=85, 2.8/7307=82...(12) HG LEU 108 - H THR 110 far 0 60 0 - 5.9-6.7 HB3 LEU 79 - H THR 110 far 0 60 0 - 8.0-10.9 HB2 LEU 79 - H THR 110 far 0 89 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 7313 from nnoeabs.peaks (3.81, 7.82, 114.50 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 110 + H THR 110 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 104 - H THR 110 far 0 65 0 - 7.9-8.4 HA GLN 133 - H THR 110 far 0 83 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 7314 from nnoeabs.peaks (4.11, 7.82, 114.50 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.99: * HB THR 110 + H THR 110 OK 99 100 100 99 2.2-3.2 3594=80, 2.1/3599=67...(12) Violated in 0 structures by 0.00 A. Peak 7315 from nnoeabs.peaks (1.03, 7.82, 114.50 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + H THR 110 OK 100 100 100 100 3.5-3.8 3599=100, 2.1/7314=63...(10) QD2 LEU 69 - H THR 110 far 0 76 0 - 5.6-6.7 HG3 LYS 114 - H THR 110 far 0 78 0 - 5.8-9.1 HB2 LEU 116 - H THR 110 far 0 100 0 - 9.0-11.4 HG13 ILE 91 - H THR 110 far 0 89 0 - 9.3-10.8 QD2 LEU 116 - H THR 110 far 0 73 0 - 9.4-10.8 Violated in 20 structures by 0.40 A. Peak 7316 from nnoeabs.peaks (8.53, 7.82, 114.50 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + H THR 110 OK 100 100 100 100 2.5-3.1 3.4=100 H LEU 108 + H THR 110 OK 84 87 100 96 4.2-4.8 4.6/7298=57, 3.6/3451=54...(12) Violated in 0 structures by 0.00 A. Peak 7317 from nnoeabs.peaks (9.19, 7.82, 114.50 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: * H TYR 112 + H THR 110 OK 98 100 100 98 3.7-4.4 7354/3.6=73, 7356/3.0=66...(8) Violated in 0 structures by 0.00 A. Peak 7318 from nnoeabs.peaks (8.53, 8.53, 119.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 111 + H GLN 111 OK 100 100 - 100 Peak 7319 from nnoeabs.peaks (3.71, 8.53, 119.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + H GLN 111 OK 100 100 100 100 3.6-4.3 10240/3603=98...(13) HA LEU 108 + H GLN 111 OK 97 97 100 100 3.3-4.1 3474/3.9=90, 7353/3.3=88...(17) Violated in 0 structures by 0.00 A. Peak 7320 from nnoeabs.peaks (3.72, 8.53, 119.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + H GLN 111 OK 100 100 100 100 3.3-4.1 7353/3.3=94, 3474/3.9=94...(17) HA THR 107 + H GLN 111 OK 97 97 100 100 3.6-4.3 10177/3603=99...(13) Violated in 0 structures by 0.00 A. Peak 7323 from nnoeabs.peaks (7.82, 8.53, 119.53 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + H GLN 111 OK 100 100 100 100 2.5-3.1 3.4=100 H ARG 55 - H GLN 111 far 0 89 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 7325 from nnoeabs.peaks (4.11, 8.53, 119.53 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 110 + H GLN 111 OK 100 100 100 100 2.0-3.0 4.6=100 HA VAL 53 - H GLN 111 far 0 65 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 7326 from nnoeabs.peaks (1.03, 8.53, 119.53 ppm; 5.28 A): 3 out of 7 assignments used, quality = 1.00: * QG2 THR 110 + H GLN 111 OK 100 100 100 100 2.8-3.8 4.4=100 QD2 LEU 69 + H GLN 111 OK 65 76 100 86 4.5-5.8 9919/3.3=41, 2047/3.9=23...(9) HG3 LYS 114 + H GLN 111 OK 43 78 55 100 4.7-7.4 ~3753=50, ~3741=50...(19) QD2 LEU 116 - H GLN 111 far 0 73 0 - 7.9-9.3 QG2 VAL 53 - H GLN 111 far 0 76 0 - 8.0-9.6 HB2 LEU 116 - H GLN 111 far 0 100 0 - 8.2-10.5 HG13 ILE 91 - H GLN 111 far 0 89 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 7327 from nnoeabs.peaks (4.64, 8.53, 119.53 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H GLN 111 OK 100 100 100 100 2.7-2.8 2.9=100 HG1 THR 110 + H GLN 111 OK 100 100 100 100 3.1-5.0 3.0/3603=92, 2.8/3598=87...(14) Violated in 0 structures by 0.00 A. Peak 7328 from nnoeabs.peaks (2.00, 8.53, 119.53 ppm; 5.05 A): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + H GLN 111 OK 100 100 100 100 2.1-3.6 3.9=100 QE MET 113 + H GLN 111 OK 74 100 75 99 5.1-6.2 9337/3.6=89...(8) QE MET 59 + H GLN 111 OK 58 99 75 78 4.5-6.6 3647/4.7=23...(11) Violated in 0 structures by 0.00 A. Peak 7329 from nnoeabs.peaks (1.90, 8.53, 119.53 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + H GLN 111 OK 100 100 100 100 2.2-3.4 3.9=100 HB2 MET 59 - H GLN 111 poor 16 81 20 - 6.9-10.3 HB3 LEU 69 - H GLN 111 far 0 99 0 - 8.2-9.3 HG13 ILE 83 - H GLN 111 far 0 90 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 7330 from nnoeabs.peaks (2.13, 8.53, 119.53 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + H GLN 111 OK 100 100 100 100 2.0-4.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 7331 from nnoeabs.peaks (2.78, 8.53, 119.53 ppm; 5.46 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + H GLN 111 OK 100 100 100 100 1.9-4.3 4.7=100 HE2 LYS 114 + H GLN 111 OK 36 81 45 99 3.6-8.4 ~9339=49, ~9340=48...(16) Violated in 0 structures by 0.00 A. Peak 7334 from nnoeabs.peaks (9.19, 8.53, 119.53 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H GLN 111 OK 100 100 100 100 2.7-3.0 3.3=100 Violated in 0 structures by 0.00 A. Peak 7336 from nnoeabs.peaks (6.88, 6.88, 109.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HE21 GLN 111 OK 100 100 - 100 HE21 GLN 22 + HE21 GLN 22 OK 65 65 - 100 Peak 7343 from nnoeabs.peaks (6.65, 6.88, 109.69 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 111 + HE21 GLN 111 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7344 from nnoeabs.peaks (6.65, 6.65, 109.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 111 + HE22 GLN 111 OK 100 100 - 100 Peak 7345 from nnoeabs.peaks (8.53, 6.65, 109.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.3-4.9 6.8=100 H LEU 108 + HE22 GLN 111 OK 71 87 90 91 4.6-8.5 4.4/11588=75...(4) Violated in 0 structures by 0.00 A. Peak 7346 from nnoeabs.peaks (4.64, 6.65, 109.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.5-4.4 5.9=100 HG1 THR 110 + HE22 GLN 111 OK 95 100 95 100 3.6-7.9 3.0/9294=99, ~10242=87...(7) HA ASP 16 - HE22 GLN 111 far 4 87 5 - 6.2-20.2 Violated in 0 structures by 0.00 A. Peak 7347 from nnoeabs.peaks (2.00, 6.65, 109.69 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HE22 GLN 111 OK 100 100 100 100 3.7-5.3 4.6=100 QE MET 59 + HE22 GLN 111 OK 85 99 100 86 4.8-7.3 10406/10987=49...(6) QE MET 113 + HE22 GLN 111 OK 38 100 40 96 6.3-9.1 9333/9294=94...(4) HB VAL 63 - HE22 GLN 111 far 0 99 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 7349 from nnoeabs.peaks (2.13, 6.65, 109.69 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.2-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 7350 from nnoeabs.peaks (2.78, 6.65, 109.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.1-4.0 3.5=100 HE2 LYS 114 + HE22 GLN 111 OK 46 81 65 87 3.5-9.0 9287/9294=48...(7) HB2 ASN 54 - HE22 GLN 111 far 0 57 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 7351 from nnoeabs.peaks (6.88, 6.65, 109.69 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HE22 GLN 111 OK 100 100 100 100 1.7-1.7 1.7=100 HD2 HIS 14 - HE22 GLN 111 far 0 96 0 - 8.8-22.3 Violated in 0 structures by 0.00 A. Peak 7352 from nnoeabs.peaks (9.19, 9.19, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H TYR 112 OK 100 100 - 100 Peak 7353 from nnoeabs.peaks (3.72, 9.19, 121.48 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + H TYR 112 OK 100 100 100 100 2.7-4.1 3474/7360=59...(14) HA THR 107 - H TYR 112 far 5 97 5 - 5.9-6.7 HA ILE 136 - H TYR 112 far 0 93 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 7354 from nnoeabs.peaks (3.61, 9.19, 121.48 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H TYR 112 OK 100 100 100 100 3.6-4.6 3526=59, 9271/9298=57...(15) Violated in 6 structures by 0.05 A. Peak 7356 from nnoeabs.peaks (3.81, 9.19, 121.48 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 110 + H TYR 112 OK 100 100 100 100 3.7-5.0 7374/7377=81...(12) HA LEU 66 - H TYR 112 far 0 97 0 - 6.9-7.9 HD2 PRO 118 - H TYR 112 far 0 90 0 - 8.6-10.0 HA ALA 104 - H TYR 112 far 0 65 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 7357 from nnoeabs.peaks (8.53, 9.19, 121.48 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + H TYR 112 OK 100 100 100 100 2.7-3.0 3.3=100 H LEU 108 - H TYR 112 far 0 87 0 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 7358 from nnoeabs.peaks (4.64, 9.19, 121.48 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H TYR 112 OK 100 100 100 100 3.4-3.6 3.6=100 HG1 THR 110 + H TYR 112 OK 23 100 25 94 5.2-7.0 4.0/7356=48, 5.0/7317=41...(8) Violated in 0 structures by 0.00 A. Peak 7359 from nnoeabs.peaks (2.00, 9.19, 121.48 ppm; 4.17 A): 2 out of 3 assignments used, quality = 0.99: * HB2 GLN 111 + H TYR 112 OK 98 100 100 98 2.9-4.1 4.6=73, 1.8/7360=71...(7) QE MET 113 + H TYR 112 OK 28 100 30 94 3.7-6.3 3722/7377=63...(7) QE MET 59 - H TYR 112 far 5 99 5 - 4.7-7.8 Violated in 0 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (1.90, 9.19, 121.48 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.99: * HB3 GLN 111 + H TYR 112 OK 99 100 100 99 2.2-3.2 4.6=86, 1.8/7359=65...(9) HB3 LEU 69 - H TYR 112 far 0 99 0 - 6.0-7.3 HB2 MET 59 - H TYR 112 far 0 81 0 - 7.8-10.8 HG13 ILE 83 - H TYR 112 far 0 90 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 7361 from nnoeabs.peaks (2.13, 9.19, 121.48 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + H TYR 112 OK 100 100 100 100 4.2-5.4 3.0/7360=99, 1.8/7362=84...(7) HB VAL 73 - H TYR 112 far 0 97 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 7362 from nnoeabs.peaks (2.78, 9.19, 121.48 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: * HG3 GLN 111 + H TYR 112 OK 97 100 100 97 4.2-5.3 3.0/7360=70, 3.0/7359=58...(7) HE2 LYS 114 - H TYR 112 poor 18 81 35 65 4.6-8.7 7.0/7371=26, 3609/3.6=22...(8) Violated in 6 structures by 0.09 A. Peak 7365 from nnoeabs.peaks (3.91, 9.19, 121.48 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + H TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7366 from nnoeabs.peaks (3.25, 9.19, 121.48 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.98: * HB2 TYR 112 + H TYR 112 OK 98 100 100 98 2.2-2.8 1.8/7367=71, 4.0=68...(9) Violated in 0 structures by 0.00 A. Peak 7367 from nnoeabs.peaks (3.41, 9.19, 121.48 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.99: * HB3 TYR 112 + H TYR 112 OK 99 100 100 99 2.4-3.0 1.8/7366=73, 4.0=70...(10) Violated in 0 structures by 0.00 A. Peak 7368 from nnoeabs.peaks (6.93, 9.19, 121.48 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + H TYR 112 OK 100 100 100 100 3.8-4.2 4.5=92, 2.7/7366=83...(10) Violated in 0 structures by 0.00 A. Peak 7370 from nnoeabs.peaks (8.87, 9.19, 121.48 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H TYR 112 OK 100 100 100 100 2.4-3.2 7377=100, 7380/7367=42...(12) Violated in 0 structures by 0.00 A. Peak 7371 from nnoeabs.peaks (7.38, 9.19, 121.48 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 114 + H TYR 112 OK 99 100 100 99 3.7-4.6 3.0/7377=90, 3613/3.6=77...(6) Violated in 0 structures by 0.00 A. Peak 7372 from nnoeabs.peaks (8.87, 8.87, 118.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H MET 113 OK 100 100 - 100 Peak 7373 from nnoeabs.peaks (3.61, 8.87, 118.99 ppm; 6.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H MET 113 OK 100 100 100 100 3.7-5.1 7354/7377=90, 10554=90...(12) Violated in 0 structures by 0.00 A. Peak 7374 from nnoeabs.peaks (3.81, 8.87, 118.99 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 110 + H MET 113 OK 100 100 100 100 3.4-4.1 3590=91, 9337/3722=69...(12) HD2 PRO 118 - H MET 113 far 0 90 0 - 6.8-8.1 HA LEU 66 - H MET 113 far 0 97 0 - 8.5-9.7 HA GLN 133 - H MET 113 far 0 83 0 - 8.7-10.6 HB2 SER 127 - H MET 113 far 0 57 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 7377 from nnoeabs.peaks (9.19, 8.87, 118.99 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H MET 113 OK 100 100 100 100 2.4-3.2 7370=97, 7367/7380=41...(12) Violated in 0 structures by 0.00 A. Peak 7378 from nnoeabs.peaks (3.91, 8.87, 118.99 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + H MET 113 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7379 from nnoeabs.peaks (3.25, 8.87, 118.99 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + H MET 113 OK 100 100 100 100 2.1-3.9 1.8/7380=79, 4.7=65...(13) Violated in 0 structures by 0.00 A. Peak 7380 from nnoeabs.peaks (3.41, 8.87, 118.99 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + H MET 113 OK 100 100 100 100 1.9-3.8 1.8/7379=71, 4.7=58...(13) Violated in 0 structures by 0.00 A. Peak 7381 from nnoeabs.peaks (6.93, 8.87, 118.99 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + H MET 113 OK 100 100 100 100 2.5-3.8 2.7/7380=76, 2.7/7379=73...(11) Violated in 0 structures by 0.00 A. Peak 7383 from nnoeabs.peaks (4.00, 8.87, 118.99 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 113 + H MET 113 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 114 - H MET 113 far 0 100 0 - 5.2-5.5 HA LEU 69 - H MET 113 far 0 100 0 - 8.9-10.1 HB3 SER 127 - H MET 113 far 0 97 0 - 9.0-14.2 HB THR 107 - H MET 113 far 0 87 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 7384 from nnoeabs.peaks (2.19, 8.87, 118.99 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + H MET 113 OK 100 100 100 100 2.1-3.2 4.1=60, 1.8/3698=55...(17) HB3 PRO 57 - H MET 113 far 0 97 0 - 8.1-10.8 HB2 MET 46 - H MET 113 far 0 100 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 7385 from nnoeabs.peaks (2.27, 8.87, 118.99 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + H MET 113 OK 100 100 100 100 2.1-3.6 1.8/7384=77, 3698=71...(18) HG2 MET 113 + H MET 113 OK 74 83 90 100 1.9-4.5 1.8/7387=78, 3.0/7384=58...(23) HG2 GLU 120 - H MET 113 far 0 63 0 - 7.1-12.1 Violated in 0 structures by 0.00 A. Peak 7386 from nnoeabs.peaks (2.25, 8.87, 118.99 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + H MET 113 OK 100 100 100 100 1.9-4.5 1.8/7387=82, 3706=78...(23) HB3 MET 113 + H MET 113 OK 83 83 100 100 2.1-3.6 1.8/7384=81, 4.1=75...(18) Violated in 0 structures by 0.00 A. Peak 7387 from nnoeabs.peaks (2.75, 8.87, 118.99 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + H MET 113 OK 100 100 100 100 2.1-4.0 3714=71, 1.8/3706=54...(23) HE2 LYS 114 - H MET 113 far 10 97 10 - 3.6-8.4 HB3 GLU 120 - H MET 113 far 0 76 0 - 7.8-10.7 HB3 TYR 70 - H MET 113 far 0 83 0 - 8.8-10.0 HB3 MET 46 - H MET 113 far 0 63 0 - 9.3-11.4 Violated in 15 structures by 0.17 A. Peak 7388 from nnoeabs.peaks (1.99, 8.87, 118.99 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + H MET 113 OK 100 100 100 100 1.8-4.1 3722=100, 3724/7384=81...(20) HB2 GLN 111 - H MET 113 far 0 100 0 - 5.5-6.3 QE MET 59 - H MET 113 far 0 100 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 7389 from nnoeabs.peaks (7.38, 8.87, 118.99 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + H MET 113 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7391 from nnoeabs.peaks (7.38, 7.38, 115.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 114 + H LYS 114 OK 100 100 - 100 H ARG 49 + H ARG 49 OK 100 100 - 100 Peak 7392 from nnoeabs.peaks (3.81, 7.38, 115.73 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: * HA THR 110 + H LYS 114 OK 99 100 100 99 3.5-4.4 9337/3729=58...(15) HA GLN 47 + H ARG 49 OK 74 89 100 83 3.9-4.3 3.6/6453=61, 2.9/8199=25...(7) HA3 GLY 50 - H ARG 49 far 5 98 5 - 4.7-5.3 HD2 PRO 118 - H LYS 114 far 0 90 0 - 6.5-7.4 HD2 PRO 118 - H ARG 49 far 0 89 0 - 7.7-9.7 HA LEU 66 - H LYS 114 far 0 97 0 - 9.0-9.7 HA GLN 133 - H LYS 114 far 0 83 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 7393 from nnoeabs.peaks (4.64, 7.38, 115.73 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H LYS 114 OK 100 100 100 100 3.5-4.0 3613=100, 3741/7404=54...(14) HG1 THR 110 - H LYS 114 far 0 100 0 - 5.7-7.3 Violated in 7 structures by 0.02 A. Peak 7395 from nnoeabs.peaks (3.91, 7.38, 115.73 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 112 + H LYS 114 OK 97 100 100 97 3.9-4.9 7415/7412=49...(8) HA MET 46 + H ARG 49 OK 95 96 100 99 3.0-3.4 10681=52, 11506/1265=42...(15) HA MET 46 - H LYS 114 far 0 97 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 7396 from nnoeabs.peaks (8.87, 7.38, 115.73 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H LYS 114 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7397 from nnoeabs.peaks (4.00, 7.38, 115.73 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 114 + H LYS 114 OK 100 100 100 100 2.7-2.8 3.0=100 * HA MET 113 + H LYS 114 OK 100 100 100 100 3.4-3.6 3.6=85, 3.0/7398=50...(22) HA LYS 114 - H ARG 49 far 0 100 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 7398 from nnoeabs.peaks (2.19, 7.38, 115.73 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + H LYS 114 OK 100 100 100 100 2.3-3.8 7384/3.0=56...(20) HB2 MET 46 - H ARG 49 far 0 100 0 - 4.6-5.6 HB3 PRO 57 - H LYS 114 far 0 97 0 - 6.9-9.3 HB2 MET 46 - H LYS 114 far 0 100 0 - 7.9-10.2 Violated in 2 structures by 0.02 A. Peak 7399 from nnoeabs.peaks (2.27, 7.38, 115.73 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + H LYS 114 OK 100 100 100 100 2.7-4.2 1.8/7398=79, 4.7=52...(19) HG2 MET 113 + H LYS 114 OK 58 83 70 100 2.6-5.3 3.0/7398=60, 3.3/3729=50...(21) HG2 GLU 120 - H LYS 114 far 0 63 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 7400 from nnoeabs.peaks (2.25, 7.38, 115.73 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.97: * HG2 MET 113 + H LYS 114 OK 85 100 85 100 2.6-5.3 3.0/7398=70, 3706/3.0=61...(21) HB3 MET 113 + H LYS 114 OK 83 83 100 100 2.7-4.2 1.8/7398=89, 4.7=69...(20) Violated in 0 structures by 0.00 A. Peak 7401 from nnoeabs.peaks (2.75, 7.38, 115.73 ppm; 4.75 A): 3 out of 7 assignments used, quality = 1.00: * HG3 MET 113 + H LYS 114 OK 100 100 100 100 1.9-5.4 7387/3.0=87, 3.0/7398=85...(24) HE2 LYS 114 + H LYS 114 OK 97 97 100 100 1.8-5.6 1.8/3820=91, 3738/3.0=78...(32) HB3 MET 46 + H ARG 49 OK 54 62 100 87 4.8-5.6 3.0/10681=62...(7) HB3 MET 46 - H LYS 114 far 0 63 0 - 7.5-9.9 HB3 PHE 43 - H ARG 49 far 0 100 0 - 8.4-9.3 HB3 GLU 120 - H LYS 114 far 0 76 0 - 9.1-12.1 HB3 TYR 70 - H LYS 114 far 0 83 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7402 from nnoeabs.peaks (1.99, 7.38, 115.73 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 113 + H LYS 114 OK 100 100 100 100 3.6-4.6 3729=100, 3724/7398=71...(19) HB2 GLN 111 - H LYS 114 far 0 100 0 - 5.3-6.0 QE MET 59 - H LYS 114 far 0 100 0 - 7.7-10.6 HG3 PRO 52 - H ARG 49 far 0 97 0 - 7.8-8.5 HG3 GLU 122 - H ARG 49 far 0 95 0 - 8.2-12.2 Violated in 10 structures by 0.13 A. Peak 7403 from nnoeabs.peaks (4.00, 7.38, 115.73 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 114 + H LYS 114 OK 100 100 100 100 2.7-2.8 3.0=100 HA MET 113 + H LYS 114 OK 100 100 100 100 3.4-3.6 3.6=85, 3.0/7398=50...(22) HA LYS 114 - H ARG 49 far 0 100 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 7404 from nnoeabs.peaks (1.65, 7.38, 115.73 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.99: * HB2 LYS 114 + H LYS 114 OK 99 100 100 99 2.1-3.6 3742=69, 1.8/3754=54...(16) HD3 LYS 48 - H ARG 49 far 0 77 0 - 4.1-6.1 HD2 LYS 48 - H ARG 49 far 0 91 0 - 4.1-6.0 HB2 PRO 57 - H LYS 114 far 0 100 0 - 6.3-9.6 HG13 ILE 136 - H LYS 114 far 0 100 0 - 7.2-8.8 Violated in 3 structures by 0.10 A. Peak 7405 from nnoeabs.peaks (1.44, 7.38, 115.73 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 114 + H LYS 114 OK 100 100 100 100 2.2-3.6 3754=88, 1.8/7404=79...(17) HG2 LYS 48 + H ARG 49 OK 54 97 60 93 2.2-5.3 1141/3.6=41...(11) HB3 LEU 66 - H LYS 114 far 0 96 0 - 8.9-10.9 HB3 LYS 114 - H ARG 49 far 0 100 0 - 10.0-13.6 Violated in 4 structures by 0.04 A. Peak 7406 from nnoeabs.peaks (0.45, 7.38, 115.73 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + H LYS 114 OK 100 100 100 100 2.8-4.7 2.9/7404=80, 1.8/3776=75...(29) Violated in 8 structures by 0.22 A. Peak 7407 from nnoeabs.peaks (1.05, 7.38, 115.73 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.98: * HG3 LYS 114 + H LYS 114 OK 95 100 95 100 2.2-4.7 2.9/7404=65, 3776=64...(26) QG2 THR 110 + H LYS 114 OK 65 78 90 93 3.2-4.5 3.2/7392=25...(14) HB2 LEU 116 - H LYS 114 far 0 89 0 - 5.7-7.7 QG2 VAL 53 - H LYS 114 far 0 100 0 - 5.9-7.4 QG2 VAL 53 - H ARG 49 far 0 100 0 - 7.3-8.2 QD2 LEU 26 - H LYS 114 far 0 78 0 - 10.0-11.4 Violated in 12 structures by 0.13 A. Peak 7409 from nnoeabs.peaks (1.49, 7.38, 115.73 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.95: * HD3 LYS 114 + H LYS 114 OK 95 100 95 100 4.0-5.0 3800/7404=73...(29) HG3 PRO 57 - H LYS 114 far 0 68 0 - 6.7-9.6 HB2 GLU 122 - H ARG 49 far 0 88 0 - 9.3-12.8 Violated in 18 structures by 0.36 A. Peak 7410 from nnoeabs.peaks (2.76, 7.38, 115.73 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 114 + H LYS 114 OK 100 100 100 100 1.8-5.6 1.8/3820=91, 3738/3.0=80...(33) HG3 MET 113 + H LYS 114 OK 97 97 100 100 1.9-5.4 3.0/7398=85, 7387/3.0=82...(23) HG3 GLN 111 - H LYS 114 far 0 81 0 - 6.0-7.4 HB3 PHE 43 - H ARG 49 far 0 94 0 - 8.4-9.3 HB3 TYR 119 - H ARG 49 far 0 75 0 - 8.9-12.9 HB3 TYR 119 - H LYS 114 far 0 76 0 - 9.2-11.6 Violated in 1 structures by 0.00 A. Peak 7412 from nnoeabs.peaks (8.12, 7.38, 115.73 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + H LYS 114 OK 100 100 100 100 2.9-3.2 7418=94, 7420/7404=43...(11) Violated in 5 structures by 0.00 A. Peak 7413 from nnoeabs.peaks (8.12, 8.12, 110.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + H TYR 115 OK 100 100 - 100 Peak 7414 from nnoeabs.peaks (4.64, 8.12, 110.38 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H TYR 115 OK 100 100 100 100 4.2-5.0 3613/7412=81...(8) HG1 THR 110 - H TYR 115 far 0 100 0 - 8.5-9.9 Violated in 1 structures by 0.01 A. Peak 7415 from nnoeabs.peaks (3.91, 8.12, 110.38 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.98: * HA TYR 112 + H TYR 115 OK 98 100 100 98 3.7-4.3 10245/7433=72, 3661=60...(11) HA MET 46 - H TYR 115 far 0 97 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 7417 from nnoeabs.peaks (4.00, 8.12, 110.38 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 114 + H TYR 115 OK 100 100 100 100 3.6-3.6 3.6=100 * HA MET 113 + H TYR 115 OK 93 100 100 93 4.3-4.8 3.6/7412=75, 4.9/7415=40...(5) Violated in 0 structures by 0.00 A. Peak 7418 from nnoeabs.peaks (7.38, 8.12, 110.38 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + H TYR 115 OK 100 100 100 100 2.9-3.2 7412=100, 7404/7420=44...(11) Violated in 0 structures by 0.00 A. Peak 7419 from nnoeabs.peaks (4.00, 8.12, 110.38 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 114 + H TYR 115 OK 100 100 100 100 3.6-3.6 3.6=100 HA MET 113 + H TYR 115 OK 93 100 100 93 4.3-4.8 3.6/7412=75, 4.9/7415=40...(5) Violated in 0 structures by 0.00 A. Peak 7420 from nnoeabs.peaks (1.65, 8.12, 110.38 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 114 + H TYR 115 OK 100 100 100 100 2.3-3.6 1.8/7421=81, 3752=78...(14) HB2 PRO 57 - H TYR 115 far 0 100 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 7421 from nnoeabs.peaks (1.44, 8.12, 110.38 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LYS 114 + H TYR 115 OK 99 100 100 99 2.1-3.4 3764=62, 1.8/7420=61...(13) HB3 LEU 66 - H TYR 115 far 0 96 0 - 6.6-8.4 Violated in 4 structures by 0.01 A. Peak 7422 from nnoeabs.peaks (0.45, 8.12, 110.38 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + H TYR 115 OK 100 100 100 100 3.9-5.0 2.9/7421=80, 2.9/7420=75...(12) Violated in 14 structures by 0.24 A. Peak 7423 from nnoeabs.peaks (1.05, 8.12, 110.38 ppm; 4.20 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + H TYR 115 OK 100 100 100 100 4.3-5.1 2.9/7421=79, 1.8/7422=75...(11) QG2 VAL 53 + H TYR 115 OK 93 100 95 98 3.9-5.3 8236/7431=66...(10) HB2 LEU 116 + H TYR 115 OK 55 89 70 89 4.7-6.1 3.9/7433=64, 4.5/9406=24...(10) QG2 THR 110 - H TYR 115 far 0 78 0 - 5.5-6.7 QD2 LEU 26 - H TYR 115 far 0 78 0 - 7.8-9.5 Violated in 1 structures by 0.00 A. Peak 7428 from nnoeabs.peaks (4.51, 8.12, 110.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + H TYR 115 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7429 from nnoeabs.peaks (2.95, 8.12, 110.38 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + H TYR 115 OK 100 100 100 100 2.7-3.7 1.8/7430=76, 4.0=75...(13) Violated in 8 structures by 0.01 A. Peak 7430 from nnoeabs.peaks (2.69, 8.12, 110.38 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + H TYR 115 OK 100 100 100 100 2.7-3.8 1.8/7429=70, 4.0=68...(16) HB3 MET 46 - H TYR 115 far 0 57 0 - 5.4-7.8 HB2 PHE 43 - H TYR 115 far 0 100 0 - 9.6-11.3 Violated in 8 structures by 0.06 A. Peak 7431 from nnoeabs.peaks (7.31, 8.12, 110.38 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + H TYR 115 OK 100 100 100 100 1.4-2.9 2.5/7430=55, 2.5/7429=53...(20) H PHE 67 - H TYR 115 far 0 92 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7432 from nnoeabs.peaks (7.16, 8.12, 110.38 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 115 + H TYR 115 OK 100 100 100 100 3.7-4.5 2.2/7431=90, 4.5/7430=53...(21) QD TYR 117 - H TYR 115 poor 18 92 20 - 5.0-6.8 Violated in 2 structures by 0.01 A. Peak 7433 from nnoeabs.peaks (8.38, 8.12, 110.38 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 116 + H TYR 115 OK 99 100 100 99 2.1-2.4 7435=83, 3853/7430=29...(16) H TYR 117 - H TYR 115 far 0 81 0 - 4.3-6.1 Violated in 0 structures by 0.00 A. Peak 7434 from nnoeabs.peaks (8.38, 8.38, 115.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + H LEU 116 OK 100 100 - 100 H SER 103 + H SER 103 OK 38 38 - 100 Peak 7435 from nnoeabs.peaks (8.12, 8.38, 115.59 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 115 + H LEU 116 OK 100 100 100 100 2.1-2.4 7433=100, 7430/3853=33...(16) H THR 107 - H SER 103 far 0 24 0 - 4.9-6.2 Violated in 0 structures by 0.00 A. Peak 7436 from nnoeabs.peaks (4.51, 8.38, 115.59 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 115 + H LEU 116 OK 100 100 100 100 3.3-3.6 3.6=100 HA ASP 13 - H SER 103 far 0 34 0 - 9.6-29.8 Violated in 0 structures by 0.00 A. Peak 7437 from nnoeabs.peaks (2.95, 8.38, 115.59 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: * HB2 TYR 115 + H LEU 116 OK 100 100 100 100 2.1-4.0 4.7=100 HB2 PHE 106 + H SER 103 OK 27 52 55 96 4.9-6.2 10149/3.0=60...(4) HE3 LYS 61 - H SER 103 far 0 42 0 - 9.6-16.3 HE2 LYS 61 - H SER 103 far 0 42 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 7438 from nnoeabs.peaks (2.69, 8.38, 115.59 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 115 + H LEU 116 OK 100 100 100 100 2.1-4.4 4.7=100 HB3 MET 46 - H LEU 116 far 0 57 0 - 6.0-7.4 HB3 ASP 16 - H SER 103 far 0 50 0 - 7.8-25.1 HB3 ASP 13 - H SER 103 far 0 51 0 - 7.9-31.7 HB2 PHE 43 - H LEU 116 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 7439 from nnoeabs.peaks (7.31, 8.38, 115.59 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + H LEU 116 OK 100 100 100 100 3.1-4.2 4.8=100 QE PHE 106 - H SER 103 far 0 32 0 - 6.2-8.9 H PHE 67 - H LEU 116 far 0 92 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 7441 from nnoeabs.peaks (4.73, 8.38, 115.59 ppm; 5.91 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + H LEU 116 OK 100 100 100 100 2.9-2.9 2.9=100 HA TYR 117 + H LEU 116 OK 81 83 100 98 4.3-5.8 3.0/9380=40...(14) HA THR 51 - H LEU 116 far 0 99 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 7442 from nnoeabs.peaks (1.04, 8.38, 115.59 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + H LEU 116 OK 100 100 100 100 2.7-3.7 3.9=100 QD2 LEU 116 + H LEU 116 OK 59 60 100 98 2.4-3.8 2.1/7444=74, 5.0=53...(16) QD2 LEU 69 - H LEU 116 poor 13 63 20 - 4.4-6.5 QG2 VAL 53 - H LEU 116 far 4 87 5 - 4.9-6.1 HG3 LYS 114 - H LEU 116 far 0 89 0 - 6.3-7.4 QG2 THR 110 - H LEU 116 far 0 100 0 - 6.9-8.2 QG2 THR 110 - H SER 103 far 0 51 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 7443 from nnoeabs.peaks (0.68, 8.38, 115.59 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + H LEU 116 OK 100 100 100 100 2.8-4.0 3.9=97, 3.0/7444=58...(9) QD2 LEU 66 + H LEU 116 OK 73 97 80 94 4.2-6.2 2.1/10294=44...(13) QD2 LEU 39 - H LEU 116 far 0 97 0 - 6.0-7.8 QD1 ILE 83 - H LEU 116 far 0 100 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 7444 from nnoeabs.peaks (1.40, 8.38, 115.59 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.98: * HG LEU 116 + H LEU 116 OK 98 100 100 98 1.8-2.7 4.9=51, 2.1/7445=37...(14) HD2 LYS 114 - H LEU 116 far 0 100 0 - 6.5-8.5 HB2 LEU 69 - H LEU 116 far 0 85 0 - 6.6-8.8 HG2 ARG 49 - H LEU 116 far 0 90 0 - 8.5-11.0 HB3 LEU 39 - H LEU 116 far 0 68 0 - 9.4-11.6 HB2 ARG 109 - H LEU 116 far 0 78 0 - 9.5-11.6 HG LEU 132 - H LEU 116 far 0 71 0 - 9.6-12.3 HB2 ARG 109 - H SER 103 far 0 34 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 7445 from nnoeabs.peaks (0.99, 8.38, 115.59 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 116 + H LEU 116 OK 100 100 100 100 2.8-3.9 2.1/7444=72, 4.6=65...(16) QD2 LEU 116 + H LEU 116 OK 84 85 100 99 2.4-3.8 2.1/7444=72, 5.0=50...(17) QD2 LEU 69 - H LEU 116 far 12 83 15 - 4.4-6.5 QD1 LEU 29 - H LEU 116 far 0 63 0 - 8.6-10.8 HB2 LEU 39 - H LEU 116 far 0 98 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 7446 from nnoeabs.peaks (1.01, 8.38, 115.59 ppm; 4.07 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 116 + H LEU 116 OK 100 100 100 100 2.4-3.8 2.1/7444=75, 5.0=54...(18) QD1 LEU 116 + H LEU 116 OK 85 85 100 100 2.8-3.9 2.1/7444=75, 4.6=71...(16) HB2 LEU 116 + H LEU 116 OK 60 60 100 100 2.7-3.7 3.9=100 QD2 LEU 69 - H LEU 116 poor 20 100 20 - 4.4-6.5 QG2 THR 110 - H LEU 116 far 0 73 0 - 6.9-8.2 HB2 LEU 39 - H LEU 116 far 0 63 0 - 9.2-12.4 QG2 THR 110 - H SER 103 far 0 32 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 7448 from nnoeabs.peaks (8.40, 8.40, 120.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 117 + H TYR 117 OK 100 100 - 100 Peak 7450 from nnoeabs.peaks (4.73, 8.40, 120.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + H TYR 117 OK 100 100 100 100 2.1-2.7 3.6=100 HA TYR 117 + H TYR 117 OK 83 83 100 100 2.7-2.9 2.9=100 HA THR 51 - H TYR 117 far 0 99 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 7451 from nnoeabs.peaks (1.04, 8.40, 120.32 ppm; 5.15 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 116 + H TYR 117 OK 100 100 100 100 3.5-4.3 4.5=100 QD2 LEU 116 + H TYR 117 OK 58 60 100 97 4.0-4.9 2.1/3893=46, 2.1/7453=43...(14) QG2 VAL 53 - H TYR 117 far 9 87 10 - 5.6-8.5 QD2 LEU 69 - H TYR 117 far 0 63 0 - 7.0-8.7 HG3 LYS 114 - H TYR 117 far 0 89 0 - 7.4-10.5 QG2 THR 110 - H TYR 117 far 0 100 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 7452 from nnoeabs.peaks (0.68, 8.40, 120.32 ppm; 4.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + H TYR 117 OK 100 100 100 100 3.5-4.5 4.5=100 QD2 LEU 66 - H TYR 117 far 0 97 0 - 6.6-9.2 QD2 LEU 39 - H TYR 117 far 0 97 0 - 7.3-8.9 QD1 ILE 83 - H TYR 117 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 7453 from nnoeabs.peaks (1.40, 8.40, 120.32 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 116 + H TYR 117 OK 100 100 100 100 4.8-5.5 7444/4.5=94...(12) HG2 ARG 49 - H TYR 117 poor 18 90 20 - 6.0-9.3 HB2 LEU 69 - H TYR 117 far 0 85 0 - 8.3-11.1 HD2 LYS 114 - H TYR 117 far 0 100 0 - 8.4-11.8 HG LEU 132 - H TYR 117 far 0 71 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 7454 from nnoeabs.peaks (0.99, 8.40, 120.32 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 116 + H TYR 117 OK 98 100 100 98 5.3-5.7 3893=57, 10684/9386=51...(10) QD2 LEU 116 + H TYR 117 OK 84 85 100 99 4.0-4.9 9377/9386=47...(14) QD2 LEU 69 - H TYR 117 far 0 83 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.01, 8.40, 120.32 ppm; 5.28 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 116 + H TYR 117 OK 100 100 100 100 4.0-4.9 9377/9386=65, 3901=57...(15) QD1 LEU 116 + H TYR 117 OK 83 85 100 97 5.3-5.7 2.1/3901=51, 2.1/7453=46...(10) HB2 LEU 116 + H TYR 117 OK 60 60 100 100 3.5-4.3 4.5=100 QD2 LEU 69 - H TYR 117 far 0 100 0 - 7.0-8.7 QG2 THR 110 - H TYR 117 far 0 73 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (4.75, 8.40, 120.32 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 117 + H TYR 117 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 116 + H TYR 117 OK 83 83 100 100 2.1-2.7 3.6=100 HA THR 51 - H TYR 117 far 0 68 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 7457 from nnoeabs.peaks (3.45, 8.40, 120.32 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 117 + H TYR 117 OK 100 100 100 100 2.2-3.9 3.9=100 HA LEU 42 - H TYR 117 far 0 100 0 - 6.7-8.3 HB3 PHE 45 - H TYR 117 far 0 96 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 7458 from nnoeabs.peaks (3.22, 8.40, 120.32 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 117 + H TYR 117 OK 100 100 100 100 2.1-3.9 3.9=100 HG3 MET 46 - H TYR 117 far 0 100 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 7459 from nnoeabs.peaks (7.14, 8.40, 120.32 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.94: * QD TYR 117 + H TYR 117 OK 94 100 100 94 3.9-4.5 4.5=79, 8716/10300=40...(6) QE PHE 45 - H TYR 117 lone 4 85 25 18 4.4-6.2 4760/3.6=13, 3918/3.9=3...(4) QE TYR 115 - H TYR 117 far 0 87 0 - 7.5-9.3 Violated in 16 structures by 0.19 A. Peak 7461 from nnoeabs.peaks (7.86, 7.86, 121.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TYR 119 + H TYR 119 OK 100 100 - 100 H TRP 17 + H TRP 17 OK 28 28 - 100 Peak 7462 from nnoeabs.peaks (4.28, 7.86, 121.00 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 118 + H TYR 119 OK 100 100 100 100 3.4-3.6 3.6=100 HA THR 18 - H TRP 17 poor 11 34 100 33 4.6-5.8 ~10857=33 HA ARG 49 - H TYR 119 far 0 99 0 - 9.3-11.9 HA3 GLY 78 - H TYR 119 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 7463 from nnoeabs.peaks (1.92, 7.86, 121.00 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 118 + H TYR 119 OK 100 100 100 100 3.0-4.4 4.3=100 HB3 GLU 122 + H TYR 119 OK 82 83 100 99 3.8-4.9 ~4064=45, ~4064=43...(17) HG3 PRO 12 - H TRP 17 far 2 36 5 - 4.3-13.6 HG2 PRO 12 - H TRP 17 far 2 35 5 - 5.1-13.6 HB2 GLN 62 - H TRP 17 far 0 35 0 - 7.2-18.7 HB2 LYS 24 - H TRP 17 far 0 24 0 - 7.3-18.7 HB3 LEU 69 - H TYR 119 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 7464 from nnoeabs.peaks (2.42, 7.86, 121.00 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 118 + H TYR 119 OK 100 100 100 100 3.2-4.3 4.3=100 QE MET 46 - H TYR 119 far 5 100 5 - 5.0-7.7 HG2 MET 46 - H TYR 119 far 3 57 5 - 4.7-9.5 HG2 MET 11 - H TRP 17 far 0 23 0 - 7.8-16.3 HG3 GLN 25 - H TRP 17 far 0 28 0 - 7.8-18.0 Violated in 0 structures by 0.00 A. Peak 7465 from nnoeabs.peaks (2.09, 7.86, 121.00 ppm; 4.89 A): 3 out of 8 assignments used, quality = 1.00: * HG2 PRO 118 + H TYR 119 OK 100 100 100 100 2.0-3.9 1.8/7466=81, 2.3/7467=75...(11) HG2 GLU 122 + H TYR 119 OK 39 98 40 100 4.7-7.1 9444/9427=48, ~4064=41...(19) HD2 ARG 49 + H TYR 119 OK 25 90 30 92 5.1-8.3 9827/9427=40...(10) HB3 GLN 25 - H TRP 17 far 0 34 0 - 6.5-16.3 HB3 GLN 62 - H TRP 17 far 0 27 0 - 6.9-19.6 HB3 LYS 61 - H TRP 17 far 0 31 0 - 7.6-19.8 HB2 PRO 129 - H TYR 119 far 0 97 0 - 9.2-11.9 HB VAL 53 - H TYR 119 far 0 97 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 7466 from nnoeabs.peaks (2.14, 7.86, 121.00 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: * HG3 PRO 118 + H TYR 119 OK 99 100 100 99 2.2-4.4 2.3/7467=73, 2.3/7468=65...(11) HB VAL 73 - H TYR 119 far 0 87 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 7467 from nnoeabs.peaks (3.83, 7.86, 121.00 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: * HD2 PRO 118 + H TYR 119 OK 98 100 100 98 2.6-2.8 2.3/7466=74, 1.8/7468=70...(9) HB2 SER 127 - H TYR 119 far 0 93 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 7468 from nnoeabs.peaks (4.06, 7.86, 121.00 ppm; 5.24 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + H TYR 119 OK 100 100 100 100 3.8-3.9 1.8/7467=89, 2.3/7466=83...(8) HA GLN 25 - H TRP 17 far 0 23 0 - 8.3-17.8 HA LYS 24 - H TRP 17 far 0 35 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 7469 from nnoeabs.peaks (3.08, 7.86, 121.00 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 119 + H TYR 119 OK 100 100 100 100 2.7-2.9 2.8=100 HD3 ARG 49 - H TYR 119 far 0 100 0 - 4.8-8.4 HB3 HIS 10 - H TRP 17 far 0 27 0 - 5.6-19.2 HA2 GLY 78 - H TYR 119 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 7470 from nnoeabs.peaks (2.90, 7.86, 121.00 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: * HB2 TYR 119 + H TYR 119 OK 99 100 100 99 2.1-3.4 3.9=80, 1.8/7471=74...(9) HB2 CYS 121 - H TYR 119 far 0 60 0 - 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 7471 from nnoeabs.peaks (2.78, 7.86, 121.00 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.98: * HB3 TYR 119 + H TYR 119 OK 98 100 100 98 2.1-3.6 3.9=78, 1.8/7470=72...(8) HB2 ASP 41 - H TYR 119 far 0 97 0 - 9.1-12.2 HB3 ASP 41 - H TYR 119 far 0 89 0 - 9.2-11.0 HE2 LYS 114 - H TYR 119 far 0 76 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 7472 from nnoeabs.peaks (6.31, 7.86, 121.00 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + H TYR 119 OK 100 100 100 100 1.8-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 7474 from nnoeabs.peaks (9.05, 7.86, 121.00 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.96: * H GLU 120 + H TYR 119 OK 96 100 100 96 2.5-2.8 7477=73, 4.4/7471=38...(9) Violated in 0 structures by 0.00 A. Peak 7476 from nnoeabs.peaks (9.05, 9.05, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + H GLU 120 OK 100 100 - 100 Peak 7477 from nnoeabs.peaks (7.86, 9.05, 120.42 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + H GLU 120 OK 100 100 100 100 2.5-2.8 7474=100, 7471/4.4=48...(9) Violated in 0 structures by 0.00 A. Peak 7478 from nnoeabs.peaks (3.08, 9.05, 120.42 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + H GLU 120 OK 100 100 100 100 3.4-3.6 3.6=100 HD3 ARG 49 - H GLU 120 far 0 100 0 - 7.0-10.6 HA2 GLY 78 - H GLU 120 far 0 100 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 7479 from nnoeabs.peaks (2.90, 9.05, 120.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + H GLU 120 OK 100 100 100 100 2.4-3.8 4.4=100 HB2 CYS 121 - H GLU 120 poor 20 60 50 65 4.7-6.3 4.1/7493=58, 4050/3.6=10 Violated in 0 structures by 0.00 A. Peak 7480 from nnoeabs.peaks (2.78, 9.05, 120.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 119 + H GLU 120 OK 100 100 100 100 2.7-3.8 4.4=100 HB3 ASP 41 - H GLU 120 far 0 89 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 7481 from nnoeabs.peaks (6.31, 9.05, 120.42 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + H GLU 120 OK 100 100 100 100 3.8-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 7483 from nnoeabs.peaks (4.16, 9.05, 120.42 ppm; 4.22 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 120 + H GLU 120 OK 100 100 100 100 2.7-2.9 2.9=100 HA CYS 121 - H GLU 120 far 0 76 0 - 5.2-5.5 HA3 GLY 125 - H GLU 120 far 0 98 0 - 7.0-10.0 HG1 THR 74 - H GLU 120 far 0 99 0 - 8.4-11.0 HA LEU 126 - H GLU 120 far 0 93 0 - 8.9-10.7 HA PHE 38 - H GLU 120 far 0 99 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 7484 from nnoeabs.peaks (2.61, 9.05, 120.42 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + H GLU 120 OK 100 100 100 100 2.1-3.6 3.6=100 HB3 PRO 129 - H GLU 120 far 0 87 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 7485 from nnoeabs.peaks (2.72, 9.05, 120.42 ppm; 4.04 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 120 + H GLU 120 OK 100 100 100 100 2.3-3.6 3.6=100 HB3 CYS 121 - H GLU 120 far 5 90 5 - 4.8-6.7 HB3 TYR 70 - H GLU 120 far 0 100 0 - 6.5-8.7 HG3 MET 113 - H GLU 120 far 0 76 0 - 7.3-11.4 HB3 MET 46 - H GLU 120 far 0 100 0 - 7.4-10.0 HB2 PHE 38 - H GLU 120 far 0 100 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 7486 from nnoeabs.peaks (2.30, 9.05, 120.42 ppm; 6.78 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 120 + H GLU 120 OK 100 100 100 100 2.2-4.7 4.9=100 HG3 GLU 120 + H GLU 120 OK 90 90 100 100 3.0-4.7 4.9=100 HB3 MET 113 - H GLU 120 poor 13 63 20 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 7487 from nnoeabs.peaks (2.32, 9.05, 120.42 ppm; 6.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + H GLU 120 OK 100 100 100 100 3.0-4.7 4.9=100 HG2 GLU 120 + H GLU 120 OK 90 90 100 100 2.2-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 7488 from nnoeabs.peaks (8.54, 9.05, 120.42 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H GLU 120 OK 100 100 100 100 2.6-3.1 4.0=100 H MET 46 - H GLU 120 far 0 100 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 7490 from nnoeabs.peaks (8.54, 8.54, 116.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H CYS 121 + H CYS 121 OK 100 100 - 100 H LYS 85 + H LYS 85 OK 28 28 - 100 Peak 7492 from nnoeabs.peaks (3.08, 8.54, 116.13 ppm; 5.99 A): 3 out of 7 assignments used, quality = 1.00: * HA TYR 119 + H CYS 121 OK 100 100 100 100 4.2-5.2 3.6/7493=93, 7505/3.1=93...(9) HE2 LYS 86 + H LYS 85 OK 25 28 95 94 4.6-6.9 ~10053=57, 6.3/8867=46...(10) HE3 LYS 86 + H LYS 85 OK 24 27 95 93 4.8-7.0 10053/3.0=55...(9) HA2 GLY 78 - H CYS 121 far 0 100 0 - 7.3-9.9 HD3 ARG 49 - H CYS 121 far 0 100 0 - 7.7-10.8 HB3 TRP 88 - H LYS 85 far 0 30 0 - 7.8-9.6 HA2 GLY 78 - H LYS 85 far 0 37 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 7493 from nnoeabs.peaks (9.05, 8.54, 116.13 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 120 + H CYS 121 OK 99 100 100 99 2.6-3.1 4.0=91, 3.6/7495=51...(12) Violated in 0 structures by 0.00 A. Peak 7494 from nnoeabs.peaks (4.16, 8.54, 116.13 ppm; 3.85 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 120 + H CYS 121 OK 100 100 100 100 3.5-3.6 3.6=100 HA CYS 121 + H CYS 121 OK 76 76 100 100 2.8-2.9 2.9=100 HA3 GLY 125 - H CYS 121 far 10 98 10 - 4.5-7.9 HA LEU 126 - H CYS 121 far 0 93 0 - 7.5-9.2 HA TRP 88 - H LYS 85 far 0 35 0 - 7.6-8.5 HA LYS 76 - H LYS 85 far 0 33 0 - 8.5-9.5 HG1 THR 74 - H CYS 121 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 7495 from nnoeabs.peaks (2.61, 8.54, 116.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: * HB2 GLU 120 + H CYS 121 OK 97 100 100 97 2.4-3.8 4.6=63, 3.6/7493=51...(17) HB3 PRO 129 - H CYS 121 far 0 87 0 - 5.0-8.9 Violated in 0 structures by 0.00 A. Peak 7496 from nnoeabs.peaks (2.72, 8.54, 116.13 ppm; 3.89 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 120 + H CYS 121 OK 99 100 100 99 1.9-4.1 1.8/7495=74, 4.6=61...(18) HB3 CYS 121 + H CYS 121 OK 90 90 100 99 2.4-3.7 4.1=87, 1.8/7500=80...(9) HB2 ASN 84 + H LYS 85 OK 33 34 100 98 2.5-3.4 6930/3.1=64, 4.7=58...(12) HG3 MET 113 - H CYS 121 far 0 76 0 - 8.3-11.5 HB3 TYR 70 - H CYS 121 far 0 100 0 - 8.5-11.1 HB3 MET 46 - H CYS 121 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 7497 from nnoeabs.peaks (2.30, 8.54, 116.13 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + H CYS 121 OK 100 100 100 100 2.0-5.1 3.0/7495=100...(19) HG3 GLU 120 + H CYS 121 OK 90 90 100 100 2.0-4.8 3.0/7495=100...(19) HG3 GLU 81 + H LYS 85 OK 32 32 100 100 3.8-6.5 8789/8907=78...(11) HB3 MET 113 - H CYS 121 far 0 63 0 - 8.5-10.7 HG2 GLU 131 - H LYS 85 far 0 21 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 7498 from nnoeabs.peaks (2.32, 8.54, 116.13 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + H CYS 121 OK 100 100 100 100 2.0-4.8 3.0/7495=100...(19) HG2 GLU 120 + H CYS 121 OK 90 90 100 100 2.0-5.1 3.0/7495=100...(18) Violated in 0 structures by 0.00 A. Peak 7499 from nnoeabs.peaks (4.19, 8.54, 116.13 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 121 + H CYS 121 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 120 + H CYS 121 OK 76 76 100 100 3.5-3.6 3.6=100 HA TRP 88 - H LYS 85 far 0 29 0 - 7.6-8.5 HG1 THR 74 - H CYS 121 far 0 90 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 7500 from nnoeabs.peaks (2.87, 8.54, 116.13 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.97: * HB2 CYS 121 + H CYS 121 OK 97 100 100 97 2.2-3.7 4.1=74, 7510/3.1=49...(7) HB2 TYR 119 - H CYS 121 far 0 63 0 - 4.8-6.4 Violated in 0 structures by 0.00 A. Peak 7501 from nnoeabs.peaks (2.71, 8.54, 116.13 ppm; 3.89 A): 3 out of 5 assignments used, quality = 1.00: * HB3 CYS 121 + H CYS 121 OK 100 100 100 100 2.4-3.7 4.1=87, 1.8/7500=80...(9) HB3 GLU 120 + H CYS 121 OK 89 90 100 99 1.9-4.1 1.8/7495=74, 4.6=61...(17) HB2 ASN 84 + H LYS 85 OK 35 36 100 98 2.5-3.4 6930/3.1=67, 4.7=58...(12) HB3 TYR 70 - H CYS 121 far 0 85 0 - 8.5-11.1 HB3 MET 46 - H CYS 121 far 0 97 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 7502 from nnoeabs.peaks (7.64, 8.54, 116.13 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 122 + H CYS 121 OK 100 100 100 100 2.2-2.8 3.1=100 H VAL 82 - H LYS 85 far 0 36 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 7503 from nnoeabs.peaks (8.46, 8.54, 116.13 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + H CYS 121 OK 100 100 100 100 4.0-5.3 7521=100, 4.7/9447=47...(8) H VAL 80 - H CYS 121 far 0 65 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 7504 from nnoeabs.peaks (7.64, 7.64, 119.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + H GLU 122 OK 100 100 - 100 Peak 7505 from nnoeabs.peaks (3.08, 7.64, 119.50 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + H GLU 122 OK 100 100 100 100 3.1-3.7 3987=92, 4064/7513=59...(13) HD3 ARG 49 - H GLU 122 far 0 100 0 - 6.8-10.3 HA2 GLY 78 - H GLU 122 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 7507 from nnoeabs.peaks (4.16, 7.64, 119.50 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.99: * HA GLU 120 + H GLU 122 OK 96 100 100 96 3.9-4.9 4.9/7505=46, ~7493=37...(12) HA CYS 121 + H GLU 122 OK 76 76 100 100 3.4-3.5 3.6=100 HA3 GLY 125 - H GLU 122 poor 20 98 20 - 4.7-8.0 HA LEU 126 - H GLU 122 far 0 93 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 7508 from nnoeabs.peaks (8.54, 7.64, 119.50 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H GLU 122 OK 100 100 100 100 2.2-2.8 3.1=100 H MET 46 - H GLU 122 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 7509 from nnoeabs.peaks (4.19, 7.64, 119.50 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: * HA CYS 121 + H GLU 122 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 120 + H GLU 122 OK 72 76 100 95 3.9-4.9 4.9/7505=46, ~7493=37...(12) Violated in 0 structures by 0.00 A. Peak 7510 from nnoeabs.peaks (2.87, 7.64, 119.50 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.98: * HB2 CYS 121 + H GLU 122 OK 98 100 100 98 3.0-4.1 4051=76, 1.8/4056=65...(9) HB2 TYR 119 - H GLU 122 far 0 63 0 - 5.1-5.9 Violated in 14 structures by 0.05 A. Peak 7511 from nnoeabs.peaks (2.71, 7.64, 119.50 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.99: * HB3 CYS 121 + H GLU 122 OK 98 100 100 98 3.0-4.2 4056=78, 1.8/7510=77...(7) HB3 GLU 120 + H GLU 122 OK 53 90 70 84 4.3-5.8 ~7495=38, 3.0/7507=28...(9) HB3 MET 46 - H GLU 122 far 0 97 0 - 8.8-11.7 HB3 TYR 70 - H GLU 122 far 0 85 0 - 9.8-11.7 Violated in 1 structures by 0.00 A. Peak 7512 from nnoeabs.peaks (4.00, 7.64, 119.50 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 122 + H GLU 122 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 123 - H GLU 122 far 0 83 0 - 5.0-5.5 HB3 SER 127 - H GLU 122 far 0 97 0 - 6.9-10.9 HA MET 113 - H GLU 122 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 7513 from nnoeabs.peaks (1.51, 7.64, 119.50 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + H GLU 122 OK 100 100 100 100 2.9-3.4 4065=70, 1.8/7514=62...(25) HB2 LYS 123 - H GLU 122 far 0 99 0 - 4.5-6.5 Violated in 14 structures by 0.16 A. Peak 7514 from nnoeabs.peaks (1.94, 7.64, 119.50 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 122 + H GLU 122 OK 100 100 100 100 2.1-2.4 4073=85, 1.8/7513=76...(25) HB2 PRO 118 - H GLU 122 far 0 83 0 - 4.5-6.2 HB3 LEU 132 - H GLU 122 far 0 89 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7515 from nnoeabs.peaks (2.08, 7.64, 119.50 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + H GLU 122 OK 100 100 100 100 3.4-4.5 1.8/7516=75, 3.0/7513=72...(21) HG2 PRO 118 - H GLU 122 far 0 98 0 - 5.9-7.5 HD2 ARG 49 - H GLU 122 far 0 99 0 - 6.2-10.2 HB2 PRO 129 - H GLU 122 far 0 100 0 - 8.5-11.3 Violated in 19 structures by 0.35 A. Peak 7516 from nnoeabs.peaks (2.00, 7.64, 119.50 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + H GLU 122 OK 100 100 100 100 3.4-4.4 1.8/7515=74, 3.0/7513=72...(20) Violated in 15 structures by 0.30 A. Peak 7517 from nnoeabs.peaks (8.46, 7.64, 119.50 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + H GLU 122 OK 100 100 100 100 2.4-3.3 3.1=100 Violated in 0 structures by 0.00 A. Peak 7518 from nnoeabs.peaks (8.46, 8.46, 114.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + H LYS 123 OK 100 100 - 100 Peak 7519 from nnoeabs.peaks (3.08, 8.46, 114.87 ppm; 6.31 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + H LYS 123 OK 100 100 100 100 2.5-4.0 7505/3.1=97...(13) HD3 ARG 49 - H LYS 123 far 0 100 0 - 7.8-12.1 HA2 GLY 78 - H LYS 123 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 7520 from nnoeabs.peaks (4.16, 8.46, 114.87 ppm; 6.73 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 120 + H LYS 123 OK 100 100 100 100 3.6-5.2 4105/3.9=90, 3.6/7503=87...(8) HA CYS 121 + H LYS 123 OK 76 76 100 100 4.5-5.4 2.9/7503=93, ~7510=75...(7) HA3 GLY 125 - H LYS 123 lone 2 98 75 2 5.5-7.8 HA PHE 38 - H LYS 123 far 0 99 0 - 8.5-11.1 HA LEU 126 - H LYS 123 far 0 93 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 7521 from nnoeabs.peaks (8.54, 8.46, 114.87 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H LYS 123 OK 100 100 100 100 4.0-5.3 7503=100, 9447/4.7=47...(8) H MET 46 - H LYS 123 far 0 100 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 7522 from nnoeabs.peaks (4.19, 8.46, 114.87 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA CYS 121 + H LYS 123 OK 100 100 100 100 4.5-5.4 2.9/7503=94, ~7510=76...(7) HA GLU 120 + H LYS 123 OK 76 76 100 100 3.6-5.2 3.6/7503=88, 4105/3.9=69...(8) HA PHE 38 - H LYS 123 far 0 89 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (7.64, 8.46, 114.87 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + H LYS 123 OK 100 100 100 100 2.4-3.3 3.1=100 Violated in 0 structures by 0.00 A. Peak 7524 from nnoeabs.peaks (4.00, 8.46, 114.87 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 122 + H LYS 123 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 123 + H LYS 123 OK 83 83 100 100 2.8-2.9 2.9=100 HB3 SER 127 - H LYS 123 far 0 97 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 7525 from nnoeabs.peaks (1.51, 8.46, 114.87 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + H LYS 123 OK 100 100 100 100 1.9-4.1 4071=80, 7513/3.1=67...(27) HB2 LYS 123 + H LYS 123 OK 99 99 100 100 2.4-3.6 3.9=89, 3.0/7533=58...(14) Violated in 0 structures by 0.00 A. Peak 7526 from nnoeabs.peaks (1.94, 8.46, 114.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + H LYS 123 OK 100 100 100 100 2.2-3.1 4079=80, 1.8/4071=78...(27) HB2 PRO 118 - H LYS 123 far 0 83 0 - 5.7-8.6 Violated in 0 structures by 0.00 A. Peak 7527 from nnoeabs.peaks (2.08, 8.46, 114.87 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 122 + H LYS 123 OK 100 100 100 100 2.5-4.7 4086=83, 7515/3.1=81...(26) HG2 PRO 118 - H LYS 123 far 0 98 0 - 6.5-9.4 HD2 ARG 49 - H LYS 123 far 0 99 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 7528 from nnoeabs.peaks (2.00, 8.46, 114.87 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + H LYS 123 OK 100 100 100 100 3.2-4.7 4062/3.6=86, 7516/3.1=83...(27) Violated in 0 structures by 0.00 A. Peak 7529 from nnoeabs.peaks (4.02, 8.46, 114.87 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + H LYS 123 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 122 + H LYS 123 OK 83 83 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7530 from nnoeabs.peaks (1.51, 8.46, 114.87 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + H LYS 123 OK 100 100 100 100 2.4-3.6 3.9=88, 3.0/7533=58...(14) HB2 GLU 122 + H LYS 123 OK 99 99 100 100 1.9-4.1 4071=78, 7513/3.1=66...(27) Violated in 0 structures by 0.00 A. Peak 7531 from nnoeabs.peaks (1.45, 8.46, 114.87 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + H LYS 123 OK 100 100 100 100 2.8-3.7 3.9=100 HG LEU 126 - H LYS 123 far 0 96 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 7532 from nnoeabs.peaks (0.34, 8.46, 114.87 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + H LYS 123 OK 100 100 100 100 3.4-4.0 4129=100, 1.8/7533=86...(24) Violated in 0 structures by 0.00 A. Peak 7533 from nnoeabs.peaks (0.39, 8.46, 114.87 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + H LYS 123 OK 100 100 100 100 1.8-2.7 1.8/4129=65, 4140=58...(24) QD2 LEU 132 - H LYS 123 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 7534 from nnoeabs.peaks (1.12, 8.46, 114.87 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + H LYS 123 OK 100 100 100 100 2.6-4.6 4151=100, 4100/2.9=92...(25) Violated in 0 structures by 0.00 A. Peak 7535 from nnoeabs.peaks (1.22, 8.46, 114.87 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + H LYS 123 OK 100 100 100 100 2.9-5.0 4163/2.9=85, 1.8/4151=84...(24) Violated in 4 structures by 0.05 A. Peak 7537 from nnoeabs.peaks (2.64, 8.46, 114.87 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + H LYS 123 OK 100 100 100 100 2.5-4.6 10334=100, 1.8/10333=89...(22) Violated in 0 structures by 0.00 A. Peak 7538 from nnoeabs.peaks (8.21, 8.46, 114.87 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 124 + H LYS 123 OK 100 100 100 100 2.2-2.7 7540=100, 7543/3.9=37...(12) H GLY 125 - H LYS 123 far 14 90 15 - 3.5-7.0 Violated in 0 structures by 0.00 A. Peak 7539 from nnoeabs.peaks (8.21, 8.21, 115.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 7540 from nnoeabs.peaks (8.46, 8.21, 115.50 ppm; 3.30 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 123 + H ARG 124 OK 98 100 100 98 2.2-2.7 7538=86, 3.9/7543=33...(12) Violated in 0 structures by 0.00 A. Peak 7541 from nnoeabs.peaks (4.02, 8.21, 115.50 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + H ARG 124 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 122 - H ARG 124 poor 18 83 25 89 4.5-5.4 3.6/7540=60...(7) Violated in 0 structures by 0.00 A. Peak 7542 from nnoeabs.peaks (1.51, 8.21, 115.50 ppm; 3.78 A): 2 out of 2 assignments used, quality = 0.99: * HB2 LYS 123 + H ARG 124 OK 99 100 100 99 2.5-3.9 1.8/7543=73, 4.2=72...(10) HB2 GLU 122 + H ARG 124 OK 57 99 65 88 4.1-6.1 4071/7540=48...(10) Violated in 0 structures by 0.00 A. Peak 7543 from nnoeabs.peaks (1.45, 8.21, 115.50 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.97: * HB3 LYS 123 + H ARG 124 OK 97 100 100 97 2.5-4.0 4.2=75, 3.9/7540=52...(10) HG LEU 126 - H ARG 124 far 0 96 0 - 4.9-7.8 Violated in 10 structures by 0.05 A. Peak 7544 from nnoeabs.peaks (0.34, 8.21, 115.50 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + H ARG 124 OK 100 100 100 100 4.2-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 7545 from nnoeabs.peaks (0.39, 8.21, 115.50 ppm; 5.59 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + H ARG 124 OK 100 100 100 100 3.0-4.5 4.8=100 QD2 LEU 132 - H ARG 124 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 7550 from nnoeabs.peaks (4.62, 8.21, 115.50 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + H ARG 124 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7551 from nnoeabs.peaks (1.80, 8.21, 115.50 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + H ARG 124 OK 100 100 100 100 2.1-3.7 3.9=97, 1.8/7552=78...(11) Violated in 0 structures by 0.00 A. Peak 7552 from nnoeabs.peaks (1.97, 8.21, 115.50 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + H ARG 124 OK 100 100 100 100 2.3-3.7 3.9=88, 1.8/7551=71...(12) Violated in 0 structures by 0.00 A. Peak 7553 from nnoeabs.peaks (1.66, 8.21, 115.50 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + H ARG 124 OK 100 100 100 100 3.6-4.5 1.8/7554=82...(18) Violated in 13 structures by 0.11 A. Peak 7554 from nnoeabs.peaks (1.58, 8.21, 115.50 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + H ARG 124 OK 100 100 100 100 1.9-3.8 1.8/7553=67, 4200/3.0=58...(19) HB2 LEU 126 - H ARG 124 far 0 99 0 - 5.9-8.8 HB2 LEU 79 - H ARG 124 far 0 85 0 - 8.7-10.7 HB3 LEU 79 - H ARG 124 far 0 65 0 - 9.0-12.4 Violated in 1 structures by 0.00 A. Peak 7555 from nnoeabs.peaks (3.30, 8.21, 115.50 ppm; 6.09 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + H ARG 124 OK 100 100 100 100 2.8-5.5 4241/3.0=100...(19) HB3 PHE 38 - H ARG 124 far 0 78 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 7557 from nnoeabs.peaks (8.23, 8.21, 115.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: H ARG 124 + H ARG 124 OK 90 90 - 100 Reference assignment not found: H GLY 125 - H ARG 124 Peak 7558 from nnoeabs.peaks (8.23, 8.23, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + H GLY 125 OK 100 100 - 100 Peak 7559 from nnoeabs.peaks (8.21, 8.23, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: H GLY 125 + H GLY 125 OK 90 90 - 100 Reference assignment not found: H ARG 124 - H GLY 125 Peak 7560 from nnoeabs.peaks (4.62, 8.23, 109.39 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + H GLY 125 OK 100 100 100 100 2.2-3.6 3.6=100 HA PRO 129 - H GLY 125 far 0 97 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 7561 from nnoeabs.peaks (1.80, 8.23, 109.39 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + H GLY 125 OK 100 100 100 100 1.9-4.6 4.6=94, 1.8/7562=83...(11) HB VAL 80 - H GLY 125 far 0 90 0 - 9.0-11.1 Violated in 1 structures by 0.00 A. Peak 7562 from nnoeabs.peaks (1.97, 8.23, 109.39 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + H GLY 125 OK 100 100 100 100 1.7-3.9 4.6=82, 1.8/7561=72...(12) Violated in 0 structures by 0.00 A. Peak 7563 from nnoeabs.peaks (1.66, 8.23, 109.39 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + H GLY 125 OK 100 100 100 100 3.7-5.5 4.9=100 Violated in 1 structures by 0.01 A. Peak 7564 from nnoeabs.peaks (1.58, 8.23, 109.39 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + H GLY 125 OK 100 100 100 100 3.3-5.1 4.9=72, 4200/3.6=65...(13) HB2 LEU 126 + H GLY 125 OK 33 99 35 96 3.7-6.4 3.0/9489=63, 4.0/7571=58...(9) HB2 LEU 79 - H GLY 125 far 0 85 0 - 8.0-10.9 HB3 LEU 79 - H GLY 125 far 0 65 0 - 8.2-10.6 Violated in 5 structures by 0.02 A. Peak 7567 from nnoeabs.peaks (3.77, 8.23, 109.39 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + H GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7568 from nnoeabs.peaks (4.15, 8.23, 109.39 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + H GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 120 - H GLY 125 poor 20 98 20 - 3.4-6.9 HA LEU 126 - H GLY 125 far 10 100 10 - 4.0-5.5 HG1 THR 74 - H GLY 125 far 0 90 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 7569 from nnoeabs.peaks (7.46, 8.23, 109.39 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + H GLY 125 OK 100 100 100 100 1.7-3.5 7571=100, 7577/9489=46...(10) Violated in 0 structures by 0.00 A. Peak 7570 from nnoeabs.peaks (7.46, 7.46, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + H LEU 126 OK 100 100 - 100 Peak 7571 from nnoeabs.peaks (8.23, 7.46, 120.20 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: * H GLY 125 + H LEU 126 OK 99 100 100 99 1.7-3.5 7569=88, 9489/7577=42...(10) H ARG 124 - H LEU 126 far 5 90 5 - 4.7-5.7 H THR 74 - H LEU 126 far 0 99 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 7572 from nnoeabs.peaks (3.77, 7.46, 120.20 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + H LEU 126 OK 100 100 100 100 2.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7573 from nnoeabs.peaks (4.15, 7.46, 120.20 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + H LEU 126 OK 100 100 100 100 2.6-3.6 3.6=100 HA LEU 126 + H LEU 126 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 120 + H LEU 126 OK 21 98 30 71 4.2-6.1 4.9/10313=29...(8) HG1 THR 74 - H LEU 126 far 0 90 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 7574 from nnoeabs.peaks (4.15, 7.46, 120.20 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 126 + H LEU 126 OK 100 100 100 100 2.7-2.9 3.0=100 HA3 GLY 125 + H LEU 126 OK 100 100 100 100 2.6-3.6 3.6=100 HA GLU 120 - H LEU 126 poor 20 93 30 70 4.2-6.1 4.9/10313=29...(8) HG1 THR 74 - H LEU 126 far 0 81 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 7575 from nnoeabs.peaks (1.57, 7.46, 120.20 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + H LEU 126 OK 100 100 100 100 2.5-3.7 4.0=93, 1.8/7576=74...(20) HG3 ARG 124 - H LEU 126 poor 20 99 20 - 4.4-6.0 HB3 LEU 79 - H LEU 126 far 0 85 0 - 6.4-9.7 HB2 LEU 79 - H LEU 126 far 0 65 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 7576 from nnoeabs.peaks (1.84, 7.46, 120.20 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 126 + H LEU 126 OK 100 100 100 100 2.6-3.7 4.0=96, 1.8/7575=77...(18) HB VAL 80 - H LEU 126 far 0 76 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 7577 from nnoeabs.peaks (1.46, 7.46, 120.20 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + H LEU 126 OK 100 100 100 100 1.7-3.7 4290=68, 2.1/7579=64...(20) HB3 LYS 123 - H LEU 126 far 0 96 0 - 7.2-9.2 Violated in 3 structures by 0.01 A. Peak 7578 from nnoeabs.peaks (0.64, 7.46, 120.20 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + H LEU 126 OK 100 100 100 100 1.9-3.8 4298=83, 2.1/7577=74...(21) QD2 LEU 79 - H LEU 126 far 0 87 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 7579 from nnoeabs.peaks (0.79, 7.46, 120.20 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + H LEU 126 OK 100 100 100 100 1.7-3.8 4307/3.0=72, 2.1/7577=71...(19) QG2 THR 74 - H LEU 126 far 15 99 15 - 4.1-5.9 QG1 VAL 80 - H LEU 126 far 0 99 0 - 7.8-9.0 QD1 LEU 79 - H LEU 126 far 0 98 0 - 8.0-9.8 Violated in 3 structures by 0.01 A. Peak 7580 from nnoeabs.peaks (8.97, 7.46, 120.20 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + H LEU 126 OK 100 100 100 100 2.3-3.2 7582=100, 7588/7579=37...(8) Violated in 0 structures by 0.00 A. Peak 7581 from nnoeabs.peaks (8.97, 8.97, 114.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + H SER 127 OK 100 100 - 100 Peak 7582 from nnoeabs.peaks (7.46, 8.97, 114.17 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 126 + H SER 127 OK 99 100 100 99 2.3-3.2 7580=93, 7579/7588=35...(8) Violated in 0 structures by 0.00 A. Peak 7583 from nnoeabs.peaks (4.15, 8.97, 114.17 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + H SER 127 OK 100 100 100 100 3.2-3.6 3.6=100 HA3 GLY 125 + H SER 127 OK 21 100 30 72 3.1-5.8 3.6/7582=52, 10337=26...(4) HA GLU 120 - H SER 127 far 0 93 0 - 5.2-7.2 HG1 THR 74 - H SER 127 far 0 81 0 - 8.9-10.5 HA GLU 131 - H SER 127 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 7584 from nnoeabs.peaks (1.57, 8.97, 114.17 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + H SER 127 OK 100 100 100 100 2.0-4.2 4.2=100 HB3 LEU 79 - H SER 127 far 8 85 10 - 5.2-8.6 HB2 LEU 79 - H SER 127 far 3 65 5 - 5.5-8.2 HG3 ARG 124 - H SER 127 far 0 99 0 - 6.3-8.5 Violated in 0 structures by 0.00 A. Peak 7585 from nnoeabs.peaks (1.84, 8.97, 114.17 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + H SER 127 OK 100 100 100 100 2.0-4.5 4.2=99, 3.1/7588=60...(7) HB VAL 80 - H SER 127 poor 13 76 30 58 4.3-6.9 10261/4.0=28...(3) HB3 LYS 76 - H SER 127 far 0 89 0 - 9.7-11.8 Violated in 2 structures by 0.02 A. Peak 7586 from nnoeabs.peaks (1.46, 8.97, 114.17 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + H SER 127 OK 100 100 100 100 3.1-4.6 2.1/7588=86, 2.1/7587=77...(8) HB3 LYS 123 - H SER 127 far 0 96 0 - 9.1-11.7 QB ALA 134 - H SER 127 far 0 90 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 7587 from nnoeabs.peaks (0.64, 8.97, 114.17 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + H SER 127 OK 100 100 100 100 3.1-4.8 2.1/7588=84, 10349=74...(9) QD2 LEU 79 - H SER 127 far 0 87 0 - 5.7-7.7 Violated in 1 structures by 0.01 A. Peak 7588 from nnoeabs.peaks (0.79, 8.97, 114.17 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + H SER 127 OK 100 100 100 100 1.9-4.6 4272/3.6=71, 2.1/7587=62...(10) QG2 THR 74 - H SER 127 far 0 99 0 - 5.2-6.5 QG1 VAL 80 - H SER 127 far 0 99 0 - 5.3-7.4 QD1 LEU 79 - H SER 127 far 0 98 0 - 6.5-9.0 Violated in 14 structures by 0.17 A. Peak 7589 from nnoeabs.peaks (4.72, 8.97, 114.17 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + H SER 127 OK 100 100 100 100 2.9-2.9 2.9=100 HA TYR 117 - H SER 127 far 0 60 0 - 6.4-9.9 Violated in 0 structures by 0.00 A. Peak 7590 from nnoeabs.peaks (3.84, 8.97, 114.17 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 127 + H SER 127 OK 100 100 100 100 2.6-3.9 4.0=100 HD2 PRO 118 - H SER 127 far 0 93 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 7591 from nnoeabs.peaks (3.99, 8.97, 114.17 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 127 + H SER 127 OK 100 100 100 100 2.6-4.0 4.0=100 HA GLU 122 - H SER 127 far 0 97 0 - 7.5-10.1 HA MET 113 - H SER 127 far 0 97 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 7592 from nnoeabs.peaks (8.30, 8.97, 114.17 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + H SER 127 OK 100 100 100 100 4.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7593 from nnoeabs.peaks (8.30, 8.30, 115.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + H ASN 128 OK 100 100 - 100 Peak 7595 from nnoeabs.peaks (4.72, 8.30, 115.99 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.86: * HA SER 127 + H ASN 128 OK 86 100 100 86 2.2-2.8 3.6=61, 3.0/7597=42, 3.0/7596=37 HA TYR 117 - H ASN 128 far 0 60 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 7596 from nnoeabs.peaks (3.84, 8.30, 115.99 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: * HB2 SER 127 + H ASN 128 OK 99 100 100 99 1.9-3.7 1.8/7597=82, 3.0/7595=67...(8) HA GLN 133 - H ASN 128 far 0 97 0 - 9.1-10.4 Violated in 1 structures by 0.00 A. Peak 7597 from nnoeabs.peaks (3.99, 8.30, 115.99 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.96: * HB3 SER 127 + H ASN 128 OK 96 100 100 96 1.9-3.5 1.8/7596=61, 3.0/7595=56...(7) HA MET 113 - H ASN 128 far 0 97 0 - 9.9-12.8 HA GLU 122 - H ASN 128 far 0 97 0 - 10.0-12.3 Violated in 3 structures by 0.01 A. Peak 7598 from nnoeabs.peaks (5.26, 8.30, 115.99 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + H ASN 128 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7599 from nnoeabs.peaks (2.79, 8.30, 115.99 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 128 + H ASN 128 OK 100 100 100 100 2.9-3.8 3.9=89, 1.8/7600=73...(15) HB2 ASN 130 - H ASN 128 far 0 68 0 - 6.0-7.3 HB3 ASN 84 - H ASN 128 far 0 90 0 - 8.1-12.1 Violated in 1 structures by 0.00 A. Peak 7600 from nnoeabs.peaks (2.99, 8.30, 115.99 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + H ASN 128 OK 100 100 100 100 3.1-3.8 3.9=90, 1.8/7599=74...(13) Violated in 5 structures by 0.01 A. Peak 7601 from nnoeabs.peaks (7.72, 8.30, 115.99 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + H ASN 128 OK 100 100 100 100 2.8-4.5 7604=66, 1.7/7610=64...(14) H LEU 132 + H ASN 128 OK 93 99 95 99 4.0-5.0 7659/10393=55...(15) H ALA 134 - H ASN 128 far 0 65 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 7602 from nnoeabs.peaks (7.00, 8.30, 115.99 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + H ASN 128 OK 100 100 100 100 3.1-4.2 7610=100, 1.7/7604=84...(12) HD22 ASN 130 - H ASN 128 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 7603 from nnoeabs.peaks (7.72, 7.72, 115.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 128 + HD21 ASN 128 OK 100 100 - 100 Peak 7604 from nnoeabs.peaks (8.30, 7.72, 115.38 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HD21 ASN 128 OK 100 100 100 100 2.8-4.5 7610/1.7=82...(15) Violated in 0 structures by 0.00 A. Peak 7605 from nnoeabs.peaks (5.26, 7.72, 115.38 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD21 ASN 128 OK 100 100 100 100 4.3-4.6 4.6=86, 3.0/7606=84...(13) Violated in 18 structures by 0.14 A. Peak 7606 from nnoeabs.peaks (2.79, 7.72, 115.38 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ASN 128 + HD21 ASN 128 OK 99 100 100 99 2.1-3.2 3.4=71, 7612/1.7=67...(16) HB2 ASN 130 - HD21 ASN 128 far 3 68 5 - 3.9-5.9 HB3 ASN 84 - HD21 ASN 128 far 0 90 0 - 9.0-13.1 Violated in 2 structures by 0.01 A. Peak 7607 from nnoeabs.peaks (2.99, 7.72, 115.38 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HD21 ASN 128 OK 100 100 100 100 2.1-3.4 3.4=95, 1.8/7606=80...(15) Violated in 0 structures by 0.00 A. Peak 7608 from nnoeabs.peaks (7.00, 7.72, 115.38 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HD21 ASN 128 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 130 - HD21 ASN 128 far 0 100 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 7609 from nnoeabs.peaks (7.00, 7.00, 115.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 128 + HD22 ASN 128 OK 100 100 - 100 Peak 7610 from nnoeabs.peaks (8.30, 7.00, 115.38 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HD22 ASN 128 OK 100 100 100 100 3.1-4.2 7602=79, 7604/1.7=74...(12) Violated in 0 structures by 0.00 A. Peak 7611 from nnoeabs.peaks (5.26, 7.00, 115.38 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD22 ASN 128 OK 100 100 100 100 4.9-5.1 4.6=100 Violated in 20 structures by 0.12 A. Peak 7612 from nnoeabs.peaks (2.79, 7.00, 115.38 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ASN 128 + HD22 ASN 128 OK 99 100 100 99 3.4-3.9 3.4=75, 7606/1.7=71...(14) HB2 ASN 130 - HD22 ASN 128 far 0 68 0 - 5.6-6.9 HB3 ASN 84 - HD22 ASN 128 far 0 90 0 - 8.9-13.0 Violated in 20 structures by 0.37 A. Peak 7613 from nnoeabs.peaks (2.99, 7.00, 115.38 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HD22 ASN 128 OK 100 100 100 100 3.4-4.0 3.4=100 Violated in 18 structures by 0.33 A. Peak 7614 from nnoeabs.peaks (7.72, 7.00, 115.38 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HD22 ASN 128 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 132 - HD22 ASN 128 far 0 99 0 - 5.9-6.8 H ALA 134 - HD22 ASN 128 far 0 65 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 7615 from nnoeabs.peaks (8.68, 8.68, 117.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H ASN 130 OK 100 100 - 100 Peak 7616 from nnoeabs.peaks (4.61, 8.68, 117.41 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + H ASN 130 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7617 from nnoeabs.peaks (2.08, 8.68, 117.41 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: * HB2 PRO 129 + H ASN 130 OK 99 100 100 99 3.1-3.6 4.1=88, 2.3/7620=53...(9) HB2 GLU 131 - H ASN 130 far 0 97 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 7618 from nnoeabs.peaks (2.59, 8.68, 117.41 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + H ASN 130 OK 100 100 100 100 4.0-4.3 4.1=100 HB2 GLU 120 - H ASN 130 far 0 87 0 - 8.5-13.4 Violated in 10 structures by 0.02 A. Peak 7619 from nnoeabs.peaks (2.17, 8.68, 117.41 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + H ASN 130 OK 100 100 100 100 3.7-4.1 2.3/7617=85, 1.8/7620=80...(7) HB2 MET 113 - H ASN 130 far 0 87 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 7620 from nnoeabs.peaks (2.26, 8.68, 117.41 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + H ASN 130 OK 100 100 100 100 2.1-2.7 2.3/7617=84, 1.8/7619=77...(9) HG2 GLU 131 - H ASN 130 far 0 97 0 - 5.9-7.2 HB3 MET 113 - H ASN 130 far 0 99 0 - 9.1-12.2 HG2 MET 113 - H ASN 130 far 0 96 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 7621 from nnoeabs.peaks (3.92, 8.68, 117.41 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + H ASN 130 OK 100 100 100 100 2.6-3.9 3.0/7617=80, 2.3/7620=78...(9) HD3 PRO 129 + H ASN 130 OK 83 83 100 100 2.6-3.8 3.0/7617=80, 2.3/7620=78...(7) Violated in 0 structures by 0.00 A. Peak 7622 from nnoeabs.peaks (3.94, 8.68, 117.41 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + H ASN 130 OK 100 100 100 100 2.6-3.8 3.0/7617=78, 2.3/7620=76...(7) HD2 PRO 129 + H ASN 130 OK 83 83 100 100 2.6-3.9 3.0/7617=78, 2.3/7620=76...(9) Violated in 0 structures by 0.00 A. Peak 7623 from nnoeabs.peaks (4.57, 8.68, 117.41 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H ASN 130 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7624 from nnoeabs.peaks (2.82, 8.68, 117.41 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + H ASN 130 OK 100 100 100 100 2.3-3.4 4417=76, 1.8/7625=71...(16) HB2 ASN 128 + H ASN 130 OK 58 68 100 86 2.5-4.0 1.8/10539=41...(13) Violated in 0 structures by 0.00 A. Peak 7625 from nnoeabs.peaks (2.94, 8.68, 117.41 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + H ASN 130 OK 99 100 100 99 2.1-3.6 4424=69, 1.8/4417=59...(16) Violated in 3 structures by 0.06 A. Peak 7626 from nnoeabs.peaks (7.64, 8.68, 117.41 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + H ASN 130 OK 100 100 100 100 3.4-4.8 5.5=99, 7634/7625=97...(10) Violated in 0 structures by 0.00 A. Peak 7627 from nnoeabs.peaks (7.00, 8.68, 117.41 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + H ASN 130 OK 100 100 100 100 4.7-4.9 10387=88, 3.4/7625=86...(10) HD22 ASN 128 - H ASN 130 far 5 100 5 - 5.6-6.5 Violated in 2 structures by 0.01 A. Peak 7628 from nnoeabs.peaks (8.18, 8.68, 117.41 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 131 + H ASN 130 OK 99 100 100 99 2.5-2.7 7643=79, 7646/7625=41...(15) Violated in 0 structures by 0.00 A. Peak 7629 from nnoeabs.peaks (7.73, 8.68, 117.41 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + H ASN 130 OK 100 100 100 100 3.7-4.0 7657=83, 7659/7628=79...(15) HD21 ASN 128 + H ASN 130 OK 85 99 90 95 4.0-5.3 3.4/10539=56...(9) Violated in 0 structures by 0.00 A. Peak 7630 from nnoeabs.peaks (7.64, 7.64, 113.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HD21 ASN 130 OK 100 100 - 100 Peak 7632 from nnoeabs.peaks (4.57, 7.64, 113.38 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HD21 ASN 130 OK 100 100 100 100 2.2-4.0 4410/7634=73, 4.4=68...(11) Violated in 11 structures by 0.01 A. Peak 7633 from nnoeabs.peaks (2.82, 7.64, 113.38 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HD21 ASN 130 OK 100 100 100 100 3.0-3.6 3.4=100 HB2 ASN 128 - HD21 ASN 130 far 0 68 0 - 4.6-7.7 Violated in 1 structures by 0.00 A. Peak 7634 from nnoeabs.peaks (2.94, 7.64, 113.38 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + HD21 ASN 130 OK 99 100 100 99 2.1-2.5 3.4=91, 4410/7632=45...(8) Violated in 0 structures by 0.00 A. Peak 7635 from nnoeabs.peaks (7.00, 7.64, 113.38 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + HD21 ASN 130 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 128 - HD21 ASN 130 far 0 100 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 7636 from nnoeabs.peaks (7.00, 7.00, 113.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 130 + HD22 ASN 130 OK 100 100 - 100 Peak 7638 from nnoeabs.peaks (4.57, 7.00, 113.38 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.5-4.3 4.4=85, 7632/1.7=84...(13) Violated in 2 structures by 0.01 A. Peak 7639 from nnoeabs.peaks (2.82, 7.00, 113.38 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.8-4.1 3.4=100 HB2 ASN 128 - HD22 ASN 130 far 0 68 0 - 6.2-7.8 Violated in 20 structures by 0.22 A. Peak 7640 from nnoeabs.peaks (2.94, 7.00, 113.38 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.4-3.6 3.4=100 Violated in 1 structures by 0.01 A. Peak 7641 from nnoeabs.peaks (7.64, 7.00, 113.38 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HD22 ASN 130 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7642 from nnoeabs.peaks (8.18, 8.18, 122.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + H GLU 131 OK 100 100 - 100 Peak 7643 from nnoeabs.peaks (8.68, 8.18, 122.13 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H GLU 131 OK 100 100 100 100 2.5-2.7 7628=100, 7625/7646=48...(15) Violated in 0 structures by 0.00 A. Peak 7644 from nnoeabs.peaks (4.57, 8.18, 122.13 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H GLU 131 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7645 from nnoeabs.peaks (2.82, 8.18, 122.13 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + H GLU 131 OK 100 100 100 100 2.3-2.9 4423=88, 1.8/7646=75...(12) HB2 ASN 128 + H GLU 131 OK 65 68 100 96 2.2-4.5 1.8/10357=47...(15) Violated in 0 structures by 0.00 A. Peak 7646 from nnoeabs.peaks (2.94, 8.18, 122.13 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + H GLU 131 OK 100 100 100 100 2.7-3.2 4430=80, 1.8/4423=67...(13) Violated in 0 structures by 0.00 A. Peak 7649 from nnoeabs.peaks (4.14, 8.18, 122.13 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + H GLU 131 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 7650 from nnoeabs.peaks (2.09, 8.18, 122.13 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + H GLU 131 OK 100 100 100 100 3.2-3.5 4.0=66, 1.8/4447=59...(27) HB2 PRO 129 - H GLU 131 far 0 97 0 - 5.5-5.9 Violated in 5 structures by 0.01 A. Peak 7651 from nnoeabs.peaks (2.45, 8.18, 122.13 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + H GLU 131 OK 100 100 100 100 2.1-2.3 1.8/7650=63, 4447=55...(26) HG3 GLU 131 + H GLU 131 OK 96 96 100 100 2.7-3.8 4461=77, 1.8/7652=66...(22) Violated in 0 structures by 0.00 A. Peak 7652 from nnoeabs.peaks (2.27, 8.18, 122.13 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.90: * HG2 GLU 131 + H GLU 131 OK 90 100 90 100 3.4-4.5 1.8/4461=69, 4435/3.0=55...(21) HG3 PRO 129 - H GLU 131 far 0 97 0 - 4.7-5.4 HG2 GLU 120 - H GLU 131 far 0 71 0 - 9.3-13.8 HG3 GLU 81 - H GLU 131 far 0 95 0 - 9.7-13.1 Violated in 20 structures by 0.38 A. Peak 7653 from nnoeabs.peaks (2.44, 8.18, 122.13 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 131 + H GLU 131 OK 100 100 100 100 2.7-3.8 4461=82, 1.8/7652=66...(22) HB3 GLU 131 + H GLU 131 OK 96 96 100 100 2.1-2.3 1.8/7650=63, 4.0=53...(26) HG2 GLN 133 - H GLU 131 far 0 83 0 - 7.9-8.3 HG3 GLN 133 - H GLU 131 far 0 81 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 7654 from nnoeabs.peaks (7.73, 8.18, 122.13 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + H GLU 131 OK 100 100 100 100 2.6-2.8 7659=100, 7661/7650=36...(20) HD21 ASN 128 + H GLU 131 OK 80 99 90 90 2.7-4.6 3.4/10357=25...(12) Violated in 0 structures by 0.00 A. Peak 7655 from nnoeabs.peaks (8.04, 8.18, 122.13 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H GLU 131 OK 100 100 100 100 4.7-4.9 7675=89, 7671/7659=75...(15) Violated in 20 structures by 0.69 A. Peak 7656 from nnoeabs.peaks (7.73, 7.73, 121.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 132 + H LEU 132 OK 100 100 - 100 Peak 7657 from nnoeabs.peaks (8.68, 7.73, 121.57 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H LEU 132 OK 100 100 100 100 3.7-4.0 7628/7659=85...(15) Violated in 0 structures by 0.00 A. Peak 7658 from nnoeabs.peaks (4.57, 7.73, 121.57 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 130 + H LEU 132 OK 99 100 100 99 4.0-4.3 3.6/7659=71...(8) Violated in 3 structures by 0.01 A. Peak 7659 from nnoeabs.peaks (8.18, 7.73, 121.57 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 131 + H LEU 132 OK 99 100 100 99 2.6-2.8 7654=51, 7650/7661=34...(20) Violated in 0 structures by 0.00 A. Peak 7660 from nnoeabs.peaks (4.14, 7.73, 121.57 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + H LEU 132 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7661 from nnoeabs.peaks (2.09, 7.73, 121.57 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: * HB2 GLU 131 + H LEU 132 OK 99 100 100 99 3.0-4.1 7650/7659=57...(16) HB2 PRO 129 - H LEU 132 far 0 97 0 - 5.5-5.6 Violated in 5 structures by 0.13 A. Peak 7662 from nnoeabs.peaks (2.45, 7.73, 121.57 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + H LEU 132 OK 100 100 100 100 3.1-3.8 1.8/7661=80, 4.6=57...(20) HG3 GLU 131 + H LEU 132 OK 24 96 25 100 2.3-5.2 1.8/7663=66, 2.9/7661=63...(19) Violated in 0 structures by 0.00 A. Peak 7663 from nnoeabs.peaks (2.27, 7.73, 121.57 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.50: * HG2 GLU 131 + H LEU 132 OK 50 100 50 100 2.9-5.3 7652/7659=73...(20) HG3 PRO 129 - H LEU 132 far 0 97 0 - 5.6-6.0 HG2 GLU 120 - H LEU 132 far 0 71 0 - 7.5-12.2 HG2 MET 113 - H LEU 132 far 0 76 0 - 7.9-10.2 HB3 MET 113 - H LEU 132 far 0 100 0 - 8.1-10.7 HG3 GLU 81 - H LEU 132 far 0 95 0 - 8.8-11.6 Violated in 15 structures by 0.73 A. Peak 7664 from nnoeabs.peaks (2.44, 7.73, 121.57 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.97: HB3 GLU 131 + H LEU 132 OK 95 96 100 100 3.1-3.8 1.8/7661=80, 4.6=57...(20) * HG3 GLU 131 + H LEU 132 OK 25 100 25 100 2.3-5.2 1.8/7663=66...(19) HG3 GLN 133 - H LEU 132 far 0 81 0 - 7.0-7.4 HG2 GLN 133 - H LEU 132 far 0 83 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 7665 from nnoeabs.peaks (4.08, 7.73, 121.57 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H LEU 132 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 7666 from nnoeabs.peaks (1.26, 7.73, 121.57 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + H LEU 132 OK 100 100 100 100 2.8-3.1 3.6=73, 1.8/7667=71...(17) Violated in 0 structures by 0.00 A. Peak 7667 from nnoeabs.peaks (1.92, 7.73, 121.57 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 132 + H LEU 132 OK 100 100 100 100 2.1-2.3 3.6=69, 1.8/7666=68...(16) HB ILE 136 - H LEU 132 far 0 96 0 - 7.7-8.1 HG13 ILE 83 - H LEU 132 far 0 97 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 7668 from nnoeabs.peaks (1.38, 7.73, 121.57 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 132 + H LEU 132 OK 100 100 100 100 3.9-4.3 2.1/7669=73, 2.1/7670=71...(15) HB2 ARG 109 - H LEU 132 far 0 100 0 - 9.7-13.0 Violated in 20 structures by 0.53 A. Peak 7669 from nnoeabs.peaks (0.40, 7.73, 121.57 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + H LEU 132 OK 100 100 100 100 4.1-4.2 4502=69, 2.1/7670=64...(16) Violated in 20 structures by 0.71 A. Peak 7670 from nnoeabs.peaks (0.59, 7.73, 121.57 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + H LEU 132 OK 100 100 100 100 4.1-4.3 2.1/7669=71, 4510=68...(15) Violated in 20 structures by 0.68 A. Peak 7671 from nnoeabs.peaks (8.04, 7.73, 121.57 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H LEU 132 OK 100 100 100 100 2.8-3.0 7677=89, 7680/7667=42...(18) Violated in 0 structures by 0.00 A. Peak 7672 from nnoeabs.peaks (7.69, 7.73, 121.57 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 134 + H LEU 132 OK 100 100 100 100 3.9-4.2 7712=100, 7714/7671=98...(14) HD21 ASN 128 + H LEU 132 OK 56 65 90 95 4.7-6.7 10373/7659=39...(13) Violated in 0 structures by 0.00 A. Peak 7673 from nnoeabs.peaks (8.04, 8.04, 118.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H GLN 133 OK 100 100 - 100 Peak 7674 from nnoeabs.peaks (4.57, 8.04, 118.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H GLN 133 OK 100 100 100 100 3.6-4.0 4414=90, 7658/7671=47...(10) Violated in 13 structures by 0.08 A. Peak 7675 from nnoeabs.peaks (8.18, 8.04, 118.25 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + H GLN 133 OK 100 100 100 100 4.7-4.9 7655=100, 7659/7671=79...(15) Violated in 20 structures by 0.52 A. Peak 7676 from nnoeabs.peaks (4.14, 8.04, 118.25 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + H GLN 133 OK 100 100 100 100 4.3-4.8 7711/7714=94...(10) Violated in 0 structures by 0.00 A. Peak 7677 from nnoeabs.peaks (7.73, 8.04, 118.25 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + H GLN 133 OK 100 100 100 100 2.8-3.0 7671=100, 7667/7680=45...(18) HD21 ASN 128 - H GLN 133 far 0 99 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 7678 from nnoeabs.peaks (4.08, 8.04, 118.25 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H GLN 133 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7679 from nnoeabs.peaks (1.26, 8.04, 118.25 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + H GLN 133 OK 100 100 100 100 3.8-4.0 3.8=100 Violated in 10 structures by 0.02 A. Peak 7680 from nnoeabs.peaks (1.92, 8.04, 118.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 132 + H GLN 133 OK 100 100 100 100 2.4-2.8 3.8=77, 7667/7671=56...(21) HB ILE 136 - H GLN 133 far 0 96 0 - 5.5-5.8 HG13 ILE 83 - H GLN 133 far 0 97 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7681 from nnoeabs.peaks (1.38, 8.04, 118.25 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 132 + H GLN 133 OK 100 100 100 100 2.3-2.9 2.1/7682=72, 3.0/7680=68...(18) HB2 ARG 109 - H GLN 133 far 0 100 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 7682 from nnoeabs.peaks (0.40, 8.04, 118.25 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + H GLN 133 OK 100 100 100 100 3.6-4.0 4509=86, 2.1/7681=68...(21) Violated in 3 structures by 0.01 A. Peak 7683 from nnoeabs.peaks (0.59, 8.04, 118.25 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + H GLN 133 OK 100 100 100 100 3.2-4.0 2.1/7682=79, 2.1/7681=77...(20) Violated in 0 structures by 0.00 A. Peak 7684 from nnoeabs.peaks (3.83, 8.04, 118.25 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 133 + H GLN 133 OK 100 100 100 100 2.7-2.8 2.8=100 HB2 SER 127 - H GLN 133 far 0 97 0 - 7.6-9.0 HA THR 110 - H GLN 133 far 0 83 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 7685 from nnoeabs.peaks (2.14, 8.04, 118.25 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + H GLN 133 OK 99 100 100 99 2.4-2.9 4.0=53, 9638/9660=32...(28) * HB2 GLN 133 + H GLN 133 OK 99 100 100 99 2.2-2.6 4.0=53, 1.8/4540=31...(28) Violated in 0 structures by 0.00 A. Peak 7686 from nnoeabs.peaks (2.14, 8.04, 118.25 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + H GLN 133 OK 99 100 100 99 2.4-2.9 4.0=53, 9638/9660=32...(28) HB2 GLN 133 + H GLN 133 OK 99 100 100 99 2.2-2.6 4.0=53, 1.8/4540=31...(28) Violated in 0 structures by 0.00 A. Peak 7687 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + H GLN 133 OK 100 100 100 100 4.4-4.5 4.5=60, 1.8/4558=38...(31) * HG2 GLN 133 + H GLN 133 OK 100 100 100 100 4.6-4.7 4.5=60, 1.8/4558=38...(28) HG3 GLU 131 - H GLN 133 far 0 83 0 - 5.1-7.5 Violated in 20 structures by 0.19 A. Peak 7688 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 133 + H GLN 133 OK 100 100 100 100 4.4-4.5 4.5=60, 1.8/4558=38...(31) HG2 GLN 133 + H GLN 133 OK 100 100 100 100 4.6-4.7 4.5=60, 1.8/4558=38...(28) HG3 GLU 131 - H GLN 133 far 0 81 0 - 5.1-7.5 Violated in 20 structures by 0.19 A. Peak 7691 from nnoeabs.peaks (7.69, 8.04, 118.25 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + H GLN 133 OK 100 100 100 100 2.6-2.8 3.2=100 HD21 ASN 128 - H GLN 133 far 0 65 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 7692 from nnoeabs.peaks (7.85, 8.04, 118.25 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + H GLN 133 OK 100 100 100 100 4.1-4.3 7729=90, 7724/7714=86...(25) Violated in 0 structures by 0.00 A. Peak 7693 from nnoeabs.peaks (6.81, 6.81, 114.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 133 + HE21 GLN 133 OK 100 100 - 100 Peak 7695 from nnoeabs.peaks (3.83, 6.81, 114.47 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HE21 GLN 133 OK 100 100 100 100 2.3-4.0 7703/1.7=87...(9) HA THR 110 - HE21 GLN 133 far 0 83 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 7696 from nnoeabs.peaks (2.14, 6.81, 114.47 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HE21 GLN 133 OK 100 100 100 100 3.4-4.3 4.5=100 HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 4.1-5.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 7697 from nnoeabs.peaks (2.14, 6.81, 114.47 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HE21 GLN 133 OK 100 100 100 100 3.4-4.3 4.5=100 * HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 4.1-5.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 7698 from nnoeabs.peaks (2.42, 6.81, 114.47 ppm; 3.14 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 133 + HE21 GLN 133 OK 98 100 100 98 2.2-3.6 7707/1.7=74, 3.5=70...(11) * HG2 GLN 133 + HE21 GLN 133 OK 78 100 80 97 3.4-4.1 3.5=70, ~7707=44...(9) Violated in 4 structures by 0.04 A. Peak 7699 from nnoeabs.peaks (2.42, 6.81, 114.47 ppm; 3.14 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 133 + HE21 GLN 133 OK 98 100 100 98 2.2-3.6 7707/1.7=74, 3.5=70...(11) HG2 GLN 133 + HE21 GLN 133 OK 78 100 80 97 3.4-4.1 3.5=70, ~7707=44...(9) Violated in 4 structures by 0.04 A. Peak 7700 from nnoeabs.peaks (7.79, 6.81, 114.47 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HE21 GLN 133 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7701 from nnoeabs.peaks (7.79, 7.79, 114.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HE22 GLN 133 OK 100 100 - 100 Peak 7703 from nnoeabs.peaks (3.83, 7.79, 114.47 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HE22 GLN 133 OK 100 100 100 100 1.9-3.9 7695/1.7=64, 4525=64...(10) HA THR 110 - HE22 GLN 133 far 0 83 0 - 6.7-9.4 Violated in 3 structures by 0.01 A. Peak 7704 from nnoeabs.peaks (2.14, 7.79, 114.47 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.3-4.3 4.5=100 HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 7705 from nnoeabs.peaks (2.14, 7.79, 114.47 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.3-4.3 4.5=100 * HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 4.0-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 7706 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLN 133 + HE22 GLN 133 OK 94 100 100 94 2.3-3.5 3.5=59, 7698/1.7=35...(11) ! HG2 GLN 133 - HE22 GLN 133 poor 18 100 20 92 3.5-4.1 3.5=59, 1.8/4565=33...(9) Violated in 16 structures by 0.40 A. Peak 7707 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.94: * HG3 GLN 133 + HE22 GLN 133 OK 94 100 100 94 2.3-3.5 3.5=59, 7699/1.7=35...(11) HG2 GLN 133 - HE22 GLN 133 poor 20 100 20 - 3.5-4.1 Violated in 16 structures by 0.40 A. Peak 7708 from nnoeabs.peaks (6.81, 7.79, 114.47 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 133 + HE22 GLN 133 OK 100 100 100 100 1.7-1.7 1.7=100 HZ2 TRP 88 - HE22 GLN 133 far 0 90 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 7709 from nnoeabs.peaks (7.69, 7.69, 119.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 134 + H ALA 134 OK 100 100 - 100 Peak 7710 from nnoeabs.peaks (4.57, 7.69, 119.76 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.93: * HA ASN 130 + H ALA 134 OK 93 100 95 98 4.5-5.5 7674/7714=79...(8) Violated in 19 structures by 0.41 A. Peak 7711 from nnoeabs.peaks (4.14, 7.69, 119.76 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 131 + H ALA 134 OK 99 100 100 99 3.3-3.5 4574/7723=81, 4438=46...(17) Violated in 0 structures by 0.00 A. Peak 7712 from nnoeabs.peaks (7.73, 7.69, 119.76 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + H ALA 134 OK 100 100 100 100 3.9-4.2 7671/7714=98...(14) HD21 ASN 128 - H ALA 134 far 0 99 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 7713 from nnoeabs.peaks (4.08, 7.69, 119.76 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H ALA 134 OK 100 100 100 100 4.1-4.3 3.6/7714=93...(15) Violated in 0 structures by 0.00 A. Peak 7714 from nnoeabs.peaks (8.04, 7.69, 119.76 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H ALA 134 OK 100 100 100 100 2.6-2.8 3.2=79, 2.8/7715=41...(26) Violated in 0 structures by 0.00 A. Peak 7715 from nnoeabs.peaks (3.83, 7.69, 119.76 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + H ALA 134 OK 100 100 100 100 3.5-3.5 3.6=96, 2.8/7714=67...(31) HB2 SER 127 - H ALA 134 far 0 97 0 - 8.1-9.6 Violated in 2 structures by 0.00 A. Peak 7716 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + H ALA 134 OK 100 100 100 100 3.7-4.1 3.0/7715=48, 4.0/7714=41...(35) HB3 GLN 133 + H ALA 134 OK 100 100 100 100 2.6-2.9 9638/4575=49...(33) Violated in 0 structures by 0.00 A. Peak 7717 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + H ALA 134 OK 100 100 100 100 3.7-4.1 3.0/7715=48, 4.0/7714=41...(35) * HB3 GLN 133 + H ALA 134 OK 100 100 100 100 2.6-2.9 9638/4575=48...(33) Violated in 0 structures by 0.00 A. Peak 7718 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + H ALA 134 OK 100 100 100 100 3.6-4.5 4566=61, 4.0/7715=51...(32) * HG2 GLN 133 + H ALA 134 OK 75 100 75 100 4.4-5.0 4.0/7715=51, 4.5/7714=48...(33) HG3 GLU 131 - H ALA 134 far 0 83 0 - 5.1-6.6 Violated in 10 structures by 0.04 A. Peak 7719 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 133 + H ALA 134 OK 100 100 100 100 3.6-4.5 4566=61, 4.0/7715=51...(32) HG2 GLN 133 + H ALA 134 OK 75 100 75 100 4.4-5.0 4.0/7715=51, 4.5/7714=48...(33) HG3 GLU 131 - H ALA 134 far 0 81 0 - 5.1-6.6 Violated in 10 structures by 0.04 A. Peak 7722 from nnoeabs.peaks (4.21, 7.69, 119.76 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ALA 134 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 7723 from nnoeabs.peaks (1.48, 7.69, 119.76 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + H ALA 134 OK 100 100 100 100 2.0-2.0 4575=100, 4578/7724=35...(19) Violated in 0 structures by 0.00 A. Peak 7724 from nnoeabs.peaks (7.85, 7.69, 119.76 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + H ALA 134 OK 100 100 100 100 2.5-2.6 7731=78, 4578/4575=56...(27) Violated in 0 structures by 0.00 A. Peak 7725 from nnoeabs.peaks (8.22, 7.69, 119.76 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 136 + H ALA 134 OK 100 100 100 100 4.0-4.2 7741=82, 7743/7724=76...(27) Violated in 20 structures by 0.16 A. Peak 7726 from nnoeabs.peaks (7.85, 7.85, 122.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 135 + H ALA 135 OK 100 100 - 100 H TRP 17 + H TRP 17 OK 36 36 - 100 Peak 7727 from nnoeabs.peaks (4.14, 7.85, 122.13 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + H ALA 135 OK 100 100 100 100 4.1-4.8 4574/4578=99, 10391=98...(9) Violated in 0 structures by 0.00 A. Peak 7728 from nnoeabs.peaks (4.08, 7.85, 122.13 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + H ALA 135 OK 100 100 100 100 3.2-3.5 4586/4587=78...(16) HA LYS 24 - H TRP 17 far 0 33 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 7729 from nnoeabs.peaks (8.04, 7.85, 122.13 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + H ALA 135 OK 100 100 100 100 4.1-4.3 7692=100, 7714/7724=89...(25) H ILE 58 - H TRP 17 far 0 40 0 - 6.4-14.5 Violated in 0 structures by 0.00 A. Peak 7730 from nnoeabs.peaks (3.83, 7.85, 122.13 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + H ALA 135 OK 100 100 100 100 4.1-4.3 7715/7724=87...(23) HB2 SER 127 - H ALA 135 far 0 97 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 7731 from nnoeabs.peaks (7.69, 7.85, 122.13 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + H ALA 135 OK 100 100 100 100 2.5-2.6 7724=100, 7723/4578=64...(29) HD21 ASN 128 - H ALA 135 far 0 65 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 7732 from nnoeabs.peaks (4.21, 7.85, 122.13 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ALA 135 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7733 from nnoeabs.peaks (1.48, 7.85, 122.13 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 134 + H ALA 135 OK 100 100 100 100 2.8-2.9 4578=100, 4575/7724=52...(17) HG3 LYS 86 - H ALA 135 far 0 97 0 - 9.3-12.2 Violated in 4 structures by 0.00 A. Peak 7734 from nnoeabs.peaks (4.26, 7.85, 122.13 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 135 + H ALA 135 OK 100 100 100 100 2.8-2.9 2.8=100 HA THR 18 - H TRP 17 far 0 21 0 - 4.6-5.8 HA SER 138 - H ALA 135 far 0 100 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 7735 from nnoeabs.peaks (1.52, 7.85, 122.13 ppm; 2.76 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 135 + H ALA 135 OK 100 100 100 100 2.0-2.2 4587=100, 7745/7743=38...(20) HG2 ARG 55 - H TRP 17 far 0 29 0 - 6.7-18.0 HG3 ARG 55 - H TRP 17 far 0 27 0 - 7.2-17.6 HB3 LEU 79 - H ALA 135 far 0 65 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 7736 from nnoeabs.peaks (8.22, 7.85, 122.13 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + H ALA 135 OK 100 100 100 100 2.5-2.6 3.1=100 H MET 11 - H TRP 17 far 0 40 0 - 7.3-18.6 H ARG 141 - H ALA 135 far 0 90 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 7737 from nnoeabs.peaks (8.45, 7.85, 122.13 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 137 + H ALA 135 OK 100 100 100 100 3.9-4.3 7757=100, 7759/7743=85...(26) H GLY 15 - H TRP 17 poor 14 40 35 - 2.9-7.9 H LYS 61 - H TRP 17 far 0 24 0 - 6.7-18.8 Violated in 0 structures by 0.00 A. Peak 7738 from nnoeabs.peaks (8.22, 8.22, 118.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 136 + H ILE 136 OK 100 100 - 100 Peak 7739 from nnoeabs.peaks (4.08, 8.22, 118.96 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + H ILE 136 OK 100 100 100 100 4.4-4.8 4586/4590=100...(10) Violated in 0 structures by 0.00 A. Peak 7740 from nnoeabs.peaks (3.83, 8.22, 118.96 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 133 + H ILE 136 OK 100 100 100 100 3.4-3.5 4527=84, 9666/4635=63...(23) HA THR 110 - H ILE 136 far 0 83 0 - 8.6-9.7 HB2 SER 127 - H ILE 136 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7741 from nnoeabs.peaks (7.69, 8.22, 118.96 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 134 + H ILE 136 OK 100 100 100 100 4.0-4.2 7725=100, 7724/7743=83...(27) Violated in 0 structures by 0.00 A. Peak 7742 from nnoeabs.peaks (4.21, 8.22, 118.96 ppm; 5.88 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H ILE 136 OK 100 100 100 100 4.0-4.4 4570/7743=98...(16) HA ARG 141 - H ILE 136 far 0 63 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 7743 from nnoeabs.peaks (7.85, 8.22, 118.96 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 135 + H ILE 136 OK 99 100 100 99 2.5-2.6 3.1=99 H THR 110 - H ILE 136 far 0 60 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 7744 from nnoeabs.peaks (4.26, 8.22, 118.96 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 135 + H ILE 136 OK 100 100 100 100 3.5-3.5 3.6=100 HA SER 138 - H ILE 136 far 0 100 0 - 6.6-7.0 HA ARG 140 - H ILE 136 far 0 92 0 - 8.0-8.7 HA ARG 141 - H ILE 136 far 0 73 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 7745 from nnoeabs.peaks (1.52, 8.22, 118.96 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 135 + H ILE 136 OK 100 100 100 100 2.6-2.8 4590=86, 4587/7743=50...(19) HB3 LEU 79 - H ILE 136 far 0 65 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 7746 from nnoeabs.peaks (3.71, 8.22, 118.96 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ILE 136 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7747 from nnoeabs.peaks (1.91, 8.22, 118.96 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 136 + H ILE 136 OK 100 100 100 100 2.4-2.6 4603=75, 2.1/4611=57...(41) HB3 LEU 132 - H ILE 136 far 0 96 0 - 6.1-6.6 HG13 ILE 83 - H ILE 136 far 0 100 0 - 6.3-7.7 HB2 ARG 140 - H ILE 136 far 0 92 0 - 6.4-7.2 HB3 ARG 140 - H ILE 136 far 0 83 0 - 8.0-8.5 HB3 ARG 141 - H ILE 136 far 0 73 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 7748 from nnoeabs.peaks (0.88, 8.22, 118.96 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + H ILE 136 OK 100 100 100 100 3.7-3.8 4611=88, 2.1/7747=64...(37) QG2 ILE 83 + H ILE 136 OK 53 65 95 86 2.8-4.3 10319/7745=30...(12) QG2 VAL 80 - H ILE 136 far 0 97 0 - 5.4-5.7 Violated in 8 structures by 0.06 A. Peak 7749 from nnoeabs.peaks (0.99, 8.22, 118.96 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + H ILE 136 OK 100 100 100 100 2.1-3.2 1.8/7750=75, 4619=72...(33) Violated in 0 structures by 0.00 A. Peak 7750 from nnoeabs.peaks (1.65, 8.22, 118.96 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.90: * HG13 ILE 136 + H ILE 136 OK 90 100 90 100 3.7-4.1 4627=70, 1.8/7749=64...(33) HG2 ARG 140 - H ILE 136 far 0 100 0 - 5.7-6.7 HG3 ARG 141 - H ILE 136 far 0 60 0 - 8.5-12.1 Violated in 20 structures by 0.72 A. Peak 7751 from nnoeabs.peaks (0.76, 8.22, 118.96 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 136 + H ILE 136 OK 100 100 100 100 1.9-3.0 4635=100, 2.1/7750=70...(43) QD1 LEU 79 - H ILE 136 far 0 71 0 - 5.2-7.4 QG2 VAL 73 - H ILE 136 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 7752 from nnoeabs.peaks (8.45, 8.22, 118.96 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ILE 136 OK 100 100 100 100 2.4-2.6 7759=100, 7761/7747=49...(25) Violated in 0 structures by 0.00 A. Peak 7753 from nnoeabs.peaks (8.14, 8.22, 118.96 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H ILE 136 OK 100 100 100 100 3.8-4.3 7776/7759=98...(14) Violated in 0 structures by 0.00 A. Peak 7754 from nnoeabs.peaks (8.45, 8.45, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ASP 137 OK 100 100 - 100 Peak 7755 from nnoeabs.peaks (3.83, 8.45, 121.14 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + H ASP 137 OK 100 100 100 100 4.2-4.5 9601=76, 4528/7761=66...(18) HA THR 110 - H ASP 137 far 0 83 0 - 9.7-11.1 Violated in 20 structures by 0.32 A. Peak 7756 from nnoeabs.peaks (4.21, 8.45, 121.14 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H ASP 137 OK 100 100 100 100 3.3-3.5 4571=100, 4573/7768=67...(16) HA ARG 141 - H ASP 137 far 0 63 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 7757 from nnoeabs.peaks (7.85, 8.45, 121.14 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 135 + H ASP 137 OK 100 100 100 100 3.9-4.3 7737=93, 7743/7759=83...(26) H THR 110 - H ASP 137 far 0 60 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7758 from nnoeabs.peaks (4.26, 8.45, 121.14 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 135 + H ASP 137 OK 100 100 100 100 4.2-4.8 3.6/7759=62...(14) HA SER 138 - H ASP 137 far 0 100 0 - 5.1-5.3 HA ARG 140 - H ASP 137 far 0 92 0 - 6.7-7.4 HA ARG 141 - H ASP 137 far 0 73 0 - 7.3-8.8 Violated in 20 structures by 0.51 A. Peak 7759 from nnoeabs.peaks (8.22, 8.45, 121.14 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + H ASP 137 OK 100 100 100 100 2.4-2.6 7752=98, 7747/7761=48...(25) H ARG 141 - H ASP 137 far 0 90 0 - 5.7-6.3 H GLU 142 - H ASP 137 far 0 71 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 7760 from nnoeabs.peaks (3.71, 8.45, 121.14 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ASP 137 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7761 from nnoeabs.peaks (1.91, 8.45, 121.14 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 136 + H ASP 137 OK 100 100 100 100 2.4-2.9 4610=70, 2.1/7762=61...(35) HB2 ARG 140 - H ASP 137 far 0 92 0 - 4.4-6.0 HB3 ARG 140 - H ASP 137 far 0 83 0 - 6.1-6.9 HB3 ARG 141 - H ASP 137 far 0 73 0 - 6.3-8.3 HB3 LEU 132 - H ASP 137 far 0 96 0 - 8.0-8.4 HG13 ILE 83 - H ASP 137 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 7762 from nnoeabs.peaks (0.88, 8.45, 121.14 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + H ASP 137 OK 100 100 100 100 3.3-3.7 4618=90, 2.1/7761=66...(34) QG2 ILE 83 - H ASP 137 far 0 65 0 - 4.4-5.6 QG2 VAL 80 - H ASP 137 far 0 97 0 - 7.4-7.6 Violated in 20 structures by 0.30 A. Peak 7763 from nnoeabs.peaks (0.99, 8.45, 121.14 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + H ASP 137 OK 100 100 100 100 4.1-4.8 2.3/7762=88, 2.1/7765=80...(28) Violated in 19 structures by 0.43 A. Peak 7764 from nnoeabs.peaks (1.65, 8.45, 121.14 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 140 + H ASP 137 OK 100 100 100 100 4.1-4.6 9704/2.9=56...(25) ! HG13 ILE 136 - H ASP 137 far 0 100 0 - 5.0-5.3 HG3 ARG 141 - H ASP 137 far 0 60 0 - 6.3-10.0 Violated in 20 structures by 0.49 A. Peak 7765 from nnoeabs.peaks (0.76, 8.45, 121.14 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + H ASP 137 OK 100 100 100 100 3.5-4.1 4642=93, 2.5/7761=78...(35) QD1 LEU 79 - H ASP 137 far 0 71 0 - 7.2-9.4 Violated in 10 structures by 0.10 A. Peak 7766 from nnoeabs.peaks (4.46, 8.45, 121.14 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H ASP 137 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASN 84 - H ASP 137 far 0 60 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 7767 from nnoeabs.peaks (2.69, 8.45, 121.14 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + H ASP 137 OK 100 100 100 100 2.2-3.5 4652=97, 1.8/7768=73...(15) HB2 ASN 84 - H ASP 137 far 0 83 0 - 9.1-10.8 Violated in 3 structures by 0.05 A. Peak 7768 from nnoeabs.peaks (2.74, 8.45, 121.14 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 137 + H ASP 137 OK 100 100 100 100 2.1-3.0 4658=80, 1.8/7767=64...(20) HG3 MET 113 - H ASP 137 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 7769 from nnoeabs.peaks (8.14, 8.45, 121.14 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H ASP 137 OK 100 100 100 100 2.5-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 7770 from nnoeabs.peaks (7.93, 8.45, 121.14 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + H ASP 137 OK 100 100 100 100 3.9-4.2 7788=100, 7790/7776=97...(14) H ILE 83 - H ASP 137 far 0 65 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7771 from nnoeabs.peaks (8.14, 8.14, 115.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H SER 138 OK 100 100 - 100 Peak 7772 from nnoeabs.peaks (4.21, 8.14, 115.13 ppm; 5.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H SER 138 OK 100 100 100 100 3.9-4.3 4573/7779=99...(9) HA ARG 141 - H SER 138 poor 13 63 20 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 7773 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: HA SER 138 + H SER 138 OK 100 100 100 100 2.8-2.9 2.9=100 * HA ALA 135 + H SER 138 OK 95 100 100 95 3.5-3.8 7758/7776=38, 4583=37...(15) HA ARG 141 - H SER 138 far 0 73 0 - 6.5-7.8 HA ARG 140 - H SER 138 far 0 92 0 - 6.6-6.9 HA GLU 142 - H SER 138 far 0 95 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 7774 from nnoeabs.peaks (8.22, 8.14, 115.13 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 136 + H SER 138 OK 100 100 100 100 3.8-4.3 7753=100, 7759/7776=98...(14) H ARG 141 + H SER 138 OK 78 90 100 86 4.5-5.1 4.7/9697=47, 3.2/7815=46...(4) H GLU 142 - H SER 138 far 7 71 10 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 7775 from nnoeabs.peaks (3.71, 8.14, 115.13 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H SER 138 OK 100 100 100 100 4.1-4.8 3.6/7776=84...(17) Violated in 1 structures by 0.00 A. Peak 7776 from nnoeabs.peaks (8.45, 8.14, 115.13 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H SER 138 OK 100 100 100 100 2.5-2.7 3.2=82, 2.9/7777=44...(19) Violated in 0 structures by 0.00 A. Peak 7777 from nnoeabs.peaks (4.46, 8.14, 115.13 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H SER 138 OK 100 100 100 100 3.5-3.6 3.6=75, 2.9/7776=56...(20) HA ASN 84 - H SER 138 far 0 60 0 - 6.1-7.5 Violated in 20 structures by 0.28 A. Peak 7778 from nnoeabs.peaks (2.69, 8.14, 115.13 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + H SER 138 OK 100 100 100 100 3.5-4.1 1.8/7779=74...(15) HB2 ASN 84 - H SER 138 far 0 83 0 - 7.9-9.5 Violated in 20 structures by 0.41 A. Peak 7779 from nnoeabs.peaks (2.74, 8.14, 115.13 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + H SER 138 OK 100 100 100 100 2.6-3.1 1.8/7778=68, 4662=57...(19) Violated in 0 structures by 0.00 A. Peak 7780 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 138 + H SER 138 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 135 + H SER 138 OK 95 100 100 95 3.5-3.8 7758/7776=38, 4583=37...(15) HA ARG 141 - H SER 138 far 0 65 0 - 6.5-7.8 HA ARG 140 - H SER 138 far 0 96 0 - 6.6-6.9 HA GLU 142 - H SER 138 far 0 90 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 7781 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 138 + H SER 138 OK 95 100 100 95 2.1-2.3 4.0=42, 10475/7776=27...(17) * HB2 SER 138 + H SER 138 OK 94 100 100 94 2.9-3.5 4.0=42, 4665/2.9=25...(16) HA GLU 81 - H SER 138 far 0 73 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 7782 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 138 + H SER 138 OK 95 100 100 95 2.1-2.3 4.0=42, 10475/7776=27...(17) HB2 SER 138 + H SER 138 OK 94 100 100 94 2.9-3.5 4.0=42, 4665/2.9=25...(16) HA GLU 81 - H SER 138 far 0 73 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 7783 from nnoeabs.peaks (7.93, 8.14, 115.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + H SER 138 OK 100 100 100 100 2.5-2.8 7790=100, 7788/7776=39...(16) H ILE 83 - H SER 138 far 0 65 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 7785 from nnoeabs.peaks (7.93, 7.93, 119.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + H ASN 139 OK 100 100 - 100 Peak 7786 from nnoeabs.peaks (4.26, 7.93, 119.91 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: HA SER 138 + H ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 * HA ALA 135 + H ASN 139 OK 56 100 60 93 4.3-4.9 4583/7790=46...(9) HA ARG 140 - H ASN 139 far 0 92 0 - 4.9-5.1 HA ARG 141 - H ASN 139 far 0 73 0 - 6.2-7.1 HA GLU 142 - H ASN 139 far 0 95 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 7787 from nnoeabs.peaks (3.71, 7.93, 119.91 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ASN 139 OK 100 100 100 100 3.3-3.8 4599=91, 4612/9727=58...(15) Violated in 0 structures by 0.00 A. Peak 7788 from nnoeabs.peaks (8.45, 7.93, 119.91 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ASN 139 OK 100 100 100 100 3.9-4.2 7776/7790=76...(14) Violated in 12 structures by 0.05 A. Peak 7789 from nnoeabs.peaks (4.46, 7.93, 119.91 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 137 + H ASN 139 OK 99 100 100 99 4.0-4.3 7777/7790=69...(7) HA ASN 84 - H ASN 139 far 0 60 0 - 5.4-6.9 Violated in 20 structures by 0.17 A. Peak 7790 from nnoeabs.peaks (8.14, 7.93, 119.91 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: * H SER 138 + H ASN 139 OK 99 100 100 99 2.5-2.8 7783=88, 7776/7788=35...(16) Violated in 0 structures by 0.00 A. Peak 7791 from nnoeabs.peaks (4.26, 7.93, 119.91 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 138 + H ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 135 + H ASN 139 OK 56 100 60 93 4.3-4.9 4583/7790=46...(9) HA ARG 140 - H ASN 139 far 0 96 0 - 4.9-5.1 HA ARG 141 - H ASN 139 far 0 65 0 - 6.2-7.1 HA GLU 142 - H ASN 139 far 0 90 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 7792 from nnoeabs.peaks (4.00, 7.93, 119.91 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 138 + H ASN 139 OK 99 100 100 99 2.9-3.7 4.0/7790=47, 4.7=46...(23) * HB2 SER 138 + H ASN 139 OK 98 100 100 98 2.9-3.6 10486/3.0=51...(19) HA3 GLY 143 - H ASN 139 far 0 71 0 - 7.9-11.3 HA GLU 81 - H ASN 139 far 0 73 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7793 from nnoeabs.peaks (4.00, 7.93, 119.91 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 138 + H ASN 139 OK 99 100 100 99 2.9-3.7 4.0/7790=47, 4.7=46...(23) HB2 SER 138 + H ASN 139 OK 98 100 100 98 2.9-3.6 10486/3.0=51...(19) HA3 GLY 143 - H ASN 139 far 0 71 0 - 7.9-11.3 HA GLU 81 - H ASN 139 far 0 73 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7794 from nnoeabs.peaks (4.65, 7.93, 119.91 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 139 + H ASN 139 OK 100 100 100 100 2.9-2.9 3.0=100 HG1 THR 110 - H ASN 139 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 7795 from nnoeabs.peaks (2.82, 7.93, 119.91 ppm; 3.09 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + H ASN 139 OK 98 100 100 98 2.3-2.4 4.0=47, 1.8/4696=35...(23) HB3 ASN 139 + H ASN 139 OK 82 85 100 96 3.6-3.6 4.0=47, 1.8/4688=37...(19) Violated in 0 structures by 0.00 A. Peak 7796 from nnoeabs.peaks (2.80, 7.93, 119.91 ppm; 3.02 A): 2 out of 3 assignments used, quality = 0.99: * HB3 ASN 139 + H ASN 139 OK 96 100 100 96 3.6-3.6 4.0=44, 1.8/4688=35...(18) HB2 ASN 139 + H ASN 139 OK 82 85 100 97 2.3-2.4 4.0=44, 1.8/4696=34...(22) HB3 ASN 84 - H ASN 139 far 0 76 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 7799 from nnoeabs.peaks (7.99, 7.93, 119.91 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 140 + H ASN 139 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 7800 from nnoeabs.peaks (6.95, 6.95, 114.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 139 + HD21 ASN 139 OK 100 100 - 100 Peak 7802 from nnoeabs.peaks (4.65, 6.95, 114.43 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 139 + HD21 ASN 139 OK 100 100 100 100 2.7-4.3 7808/1.7=80, 4.5=70...(13) HA LEU 87 - HD21 ASN 139 far 0 97 0 - 9.0-11.8 HG1 THR 110 - HD21 ASN 139 far 0 99 0 - 9.9-12.8 Violated in 6 structures by 0.03 A. Peak 7803 from nnoeabs.peaks (2.82, 6.95, 114.43 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HD21 ASN 139 OK 100 100 100 100 2.3-3.6 3.5=100 HB3 ASN 139 + HD21 ASN 139 OK 85 85 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7804 from nnoeabs.peaks (2.80, 6.95, 114.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 139 + HD21 ASN 139 OK 100 100 100 100 3.5-4.1 3.5=100 HB2 ASN 139 + HD21 ASN 139 OK 85 85 100 100 2.3-3.6 3.5=100 HB3 ASN 84 - HD21 ASN 139 far 0 76 0 - 4.8-7.7 Violated in 0 structures by 0.00 A. Peak 7805 from nnoeabs.peaks (7.89, 6.95, 114.43 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 139 + HD21 ASN 139 OK 100 100 100 100 1.7-1.7 1.7=100 H ILE 83 - HD21 ASN 139 far 0 100 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 7806 from nnoeabs.peaks (7.89, 7.89, 114.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 139 + HD22 ASN 139 OK 100 100 - 100 Peak 7808 from nnoeabs.peaks (4.65, 7.89, 114.43 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: * HA ASN 139 + HD22 ASN 139 OK 99 100 100 99 3.0-4.1 7802/1.7=70, 4.5=62...(13) HA LEU 87 - HD22 ASN 139 far 0 97 0 - 9.3-11.4 HG1 THR 110 - HD22 ASN 139 far 0 99 0 - 9.6-13.0 Violated in 8 structures by 0.07 A. Peak 7809 from nnoeabs.peaks (2.82, 7.89, 114.43 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HD22 ASN 139 OK 98 100 100 98 2.2-3.7 3.5=90, 3.0/7808=46...(11) HB3 ASN 139 + HD22 ASN 139 OK 83 85 100 98 3.5-4.1 3.5=90, 3.0/7808=46...(7) Violated in 1 structures by 0.00 A. Peak 7810 from nnoeabs.peaks (2.80, 7.89, 114.43 ppm; 3.33 A): 2 out of 3 assignments used, quality = 0.99: * HB3 ASN 139 + HD22 ASN 139 OK 96 100 100 96 3.5-4.1 3.5=82, 3.0/7808=43...(7) HB2 ASN 139 + HD22 ASN 139 OK 82 85 100 96 2.2-3.7 3.5=82, 3.0/7808=43...(10) HB3 ASN 84 - HD22 ASN 139 far 0 76 0 - 5.5-7.3 Violated in 7 structures by 0.02 A. Peak 7811 from nnoeabs.peaks (6.95, 7.89, 114.43 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 139 + HD22 ASN 139 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7812 from nnoeabs.peaks (7.99, 7.99, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 140 + H ARG 140 OK 100 100 - 100 Peak 7813 from nnoeabs.peaks (3.71, 7.99, 120.42 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ARG 140 OK 100 100 100 100 4.0-4.5 7787/3.1=85, 3.2/9738=80...(12) Violated in 0 structures by 0.00 A. Peak 7814 from nnoeabs.peaks (4.46, 7.99, 120.42 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H ARG 140 OK 100 100 100 100 3.1-3.5 4722/7825=54...(16) HA ASN 84 - H ARG 140 far 0 60 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 7815 from nnoeabs.peaks (8.14, 7.99, 120.42 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H ARG 140 OK 100 100 100 100 3.8-4.1 7790/3.1=100...(15) Violated in 0 structures by 0.00 A. Peak 7816 from nnoeabs.peaks (4.26, 7.99, 120.42 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 138 + H ARG 140 OK 97 100 100 97 4.1-4.6 10472/7814=41...(16) HA ARG 140 + H ARG 140 OK 96 96 100 100 2.8-2.9 2.9=100 HA ARG 141 - H ARG 140 far 0 65 0 - 4.9-5.3 HA ALA 135 - H ARG 140 far 0 100 0 - 6.4-6.9 HA GLU 142 - H ARG 140 far 0 90 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 7817 from nnoeabs.peaks (7.93, 7.99, 120.42 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + H ARG 140 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 7818 from nnoeabs.peaks (4.65, 7.99, 120.42 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 139 + H ARG 140 OK 99 100 100 99 3.4-3.5 3.6=78, 10370/2.9=31...(18) HG1 THR 110 - H ARG 140 far 0 99 0 - 8.8-11.2 Violated in 20 structures by 0.18 A. Peak 7819 from nnoeabs.peaks (2.82, 7.99, 120.42 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + H ARG 140 OK 100 100 100 100 2.7-3.2 3.0/7818=59, 4.6=46...(23) HB3 ASN 139 + H ARG 140 OK 84 85 100 99 3.5-3.9 3.0/7818=59, 4.6=46...(21) Violated in 0 structures by 0.00 A. Peak 7820 from nnoeabs.peaks (2.80, 7.99, 120.42 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 139 + H ARG 140 OK 100 100 100 100 3.5-3.9 3.0/7818=62, 4.6=50...(22) HB2 ASN 139 + H ARG 140 OK 85 85 100 100 2.7-3.2 3.0/7818=62, 4.6=50...(23) HB3 ASN 84 - H ARG 140 far 0 76 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 7822 from nnoeabs.peaks (7.89, 7.99, 120.42 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 139 + H ARG 140 OK 100 100 100 100 4.1-5.8 7808/7818=90, ~10491=59...(9) Violated in 9 structures by 0.14 A. Peak 7823 from nnoeabs.peaks (4.28, 7.99, 120.42 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 140 + H ARG 140 OK 100 100 100 100 2.8-2.9 2.9=100 HA SER 138 - H ARG 140 far 0 96 0 - 4.1-4.6 HA ALA 135 - H ARG 140 far 0 92 0 - 6.4-6.9 HA GLU 142 - H ARG 140 far 0 63 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 7824 from nnoeabs.peaks (1.93, 7.99, 120.42 ppm; 2.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + H ARG 140 OK 100 100 100 100 2.2-2.8 4713=58, 4705/2.9=49...(48) HB ILE 136 - H ARG 140 far 0 92 0 - 5.5-5.9 HG13 ILE 83 - H ARG 140 far 0 95 0 - 9.1-10.4 HB2 LYS 86 - H ARG 140 far 0 97 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 7825 from nnoeabs.peaks (1.89, 7.99, 120.42 ppm; 2.88 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 140 + H ARG 140 OK 100 100 100 100 3.5-3.6 1.8/4713=48, 4706/2.9=46...(46) HB3 ARG 141 - H ARG 140 far 0 100 0 - 4.1-5.0 HB ILE 136 - H ARG 140 far 0 83 0 - 5.5-5.9 HB2 ARG 144 - H ARG 140 far 0 83 0 - 6.9-14.8 HG13 ILE 83 - H ARG 140 far 0 78 0 - 9.1-10.4 HB2 LYS 86 - H ARG 140 far 0 73 0 - 9.7-11.0 Violated in 20 structures by 0.67 A. Peak 7826 from nnoeabs.peaks (1.65, 7.99, 120.42 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 140 + H ARG 140 OK 100 100 100 100 2.2-3.4 1.8/7827=76, 4732=76...(44) HG3 ARG 141 - H ARG 140 far 3 63 5 - 3.9-6.8 HG13 ILE 136 - H ARG 140 far 0 100 0 - 6.7-7.3 HB2 ARG 145 - H ARG 140 far 0 93 0 - 9.7-16.5 Violated in 1 structures by 0.00 A. Peak 7827 from nnoeabs.peaks (1.74, 7.99, 120.42 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + H ARG 140 OK 100 100 100 100 2.2-3.3 1.8/7826=64, 4741=63...(44) HB3 ARG 144 - H ARG 140 far 0 97 0 - 5.7-14.3 HB3 ARG 109 - H ARG 140 far 0 87 0 - 7.9-9.4 HB ILE 83 - H ARG 140 far 0 95 0 - 8.1-8.9 Violated in 13 structures by 0.04 A. Peak 7828 from nnoeabs.peaks (3.22, 7.99, 120.42 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 140 + H ARG 140 OK 100 100 100 100 4.4-5.4 2.9/7827=88, 3.4/7825=86...(49) HD3 ARG 140 + H ARG 140 OK 99 99 100 100 4.7-5.3 2.9/7827=88, 3.4/7825=86...(49) HD2 ARG 141 - H ARG 140 far 0 81 0 - 5.9-7.9 HD3 ARG 141 - H ARG 140 far 0 89 0 - 6.6-8.0 Violated in 4 structures by 0.01 A. Peak 7829 from nnoeabs.peaks (3.22, 7.99, 120.42 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 140 + H ARG 140 OK 100 100 100 100 4.7-5.3 2.9/7827=88, 3.4/7825=86...(49) HD2 ARG 140 + H ARG 140 OK 99 99 100 100 4.4-5.4 2.9/7827=88, 3.4/7825=86...(49) HD2 ARG 141 - H ARG 140 far 0 93 0 - 5.9-7.9 HD3 ARG 144 - H ARG 140 far 0 65 0 - 6.2-15.6 HD3 ARG 141 - H ARG 140 far 0 97 0 - 6.6-8.0 Violated in 4 structures by 0.01 A. Peak 7830 from nnoeabs.peaks (8.20, 7.99, 120.42 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 141 + H ARG 140 OK 100 100 100 100 2.4-2.8 3.2=100 H GLU 142 - H ARG 140 far 15 98 15 - 4.1-5.1 H ILE 136 - H ARG 140 far 0 90 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 7831 from nnoeabs.peaks (8.20, 8.20, 121.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 141 + H ARG 141 OK 100 100 - 100 Peak 7832 from nnoeabs.peaks (7.99, 8.20, 121.17 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + H ARG 141 OK 100 100 100 100 2.4-2.8 3.2=100 H ARG 145 - H ARG 141 far 0 93 0 - 7.7-13.4 Violated in 0 structures by 0.00 A. Peak 7833 from nnoeabs.peaks (4.28, 8.20, 121.17 ppm; 3.13 A): 2 out of 4 assignments used, quality = 0.99: * HA ARG 140 + H ARG 141 OK 98 100 100 98 3.4-3.6 4711=84, 4705/7834=38...(14) HA SER 138 + H ARG 141 OK 66 96 85 81 3.6-4.1 10344/7841=31...(9) HA GLU 142 - H ARG 141 far 0 63 0 - 5.3-5.6 HA ALA 135 - H ARG 141 far 0 92 0 - 7.8-8.5 Violated in 20 structures by 0.12 A. Peak 7834 from nnoeabs.peaks (1.93, 8.20, 121.17 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + H ARG 141 OK 100 100 100 100 2.5-4.2 4705/4711=71...(23) HB ILE 136 - H ARG 141 far 0 92 0 - 7.1-8.0 Violated in 4 structures by 0.04 A. Peak 7835 from nnoeabs.peaks (1.89, 8.20, 121.17 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 141 + H ARG 141 OK 100 100 100 100 2.1-2.7 1.8/7841=81, 4771/2.9=71...(22) * HB3 ARG 140 + H ARG 141 OK 100 100 100 100 3.1-4.1 7825/3.2=63...(21) HB2 ARG 144 - H ARG 141 far 0 83 0 - 6.8-13.2 HB ILE 136 - H ARG 141 far 0 83 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 7836 from nnoeabs.peaks (1.65, 8.20, 121.17 ppm; 4.34 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 140 + H ARG 141 OK 100 100 100 100 2.2-5.0 4707/4711=79...(22) HG3 ARG 141 + H ARG 141 OK 63 63 100 100 2.1-4.4 2.8/7841=84, 1.8/7843=78...(24) HG13 ILE 136 - H ARG 141 far 0 100 0 - 8.9-9.8 HB2 ARG 145 - H ARG 141 far 0 93 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 7837 from nnoeabs.peaks (1.74, 8.20, 121.17 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 140 + H ARG 141 OK 100 100 100 100 2.2-4.9 4708/4711=79...(21) HB3 ARG 144 - H ARG 141 far 0 97 0 - 6.0-13.0 Violated in 16 structures by 0.38 A. Peak 7840 from nnoeabs.peaks (4.24, 8.20, 121.17 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 141 + H ARG 141 OK 100 100 100 100 2.7-2.8 2.9=100 HA SER 138 + H ARG 141 OK 49 65 100 75 3.6-4.1 10344/7841=23...(11) HA GLU 142 - H ARG 141 far 0 97 0 - 5.3-5.6 HA ALA 135 - H ARG 141 far 0 73 0 - 7.8-8.5 HA ALA 134 - H ARG 141 far 0 63 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 7841 from nnoeabs.peaks (1.82, 8.20, 121.17 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ARG 141 + H ARG 141 OK 99 100 100 99 3.2-3.6 4.0=52, 2.8/7843=36...(24) HD3 LYS 86 - H ARG 141 far 0 76 0 - 8.2-11.3 Violated in 18 structures by 0.15 A. Peak 7842 from nnoeabs.peaks (1.89, 8.20, 121.17 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 141 + H ARG 141 OK 100 100 100 100 2.1-2.7 1.8/7841=81, 4771/2.9=71...(22) HB3 ARG 140 + H ARG 141 OK 100 100 100 100 3.1-4.1 7825/3.2=63...(21) HB2 ARG 144 - H ARG 141 far 0 90 0 - 6.8-13.2 HB ILE 136 - H ARG 141 far 0 73 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 7843 from nnoeabs.peaks (1.61, 8.20, 121.17 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + H ARG 141 OK 100 100 100 100 2.6-3.8 4772/2.9=86, 2.8/7841=84...(22) HG3 ARG 144 - H ARG 141 far 10 97 10 - 5.0-13.0 HG2 ARG 144 - H ARG 141 far 0 100 0 - 5.3-13.1 HG3 ARG 109 - H ARG 141 far 0 63 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 7844 from nnoeabs.peaks (1.68, 8.20, 121.17 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 141 + H ARG 141 OK 100 100 100 100 2.1-4.4 2.8/7841=71, 4773/2.9=70...(24) HG2 ARG 140 + H ARG 141 OK 34 63 55 100 2.2-5.0 1.8/7837=61, 2.9/7834=57...(22) HD2 LYS 86 - H ARG 141 far 0 87 0 - 8.7-12.2 HG13 ILE 136 - H ARG 141 far 0 60 0 - 8.9-9.8 HB2 ARG 145 - H ARG 141 far 0 93 0 - 8.9-15.2 Violated in 5 structures by 0.02 A. Peak 7845 from nnoeabs.peaks (3.20, 8.20, 121.17 ppm; 5.46 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 141 + H ARG 141 OK 100 100 100 100 4.1-5.6 3.5/7841=94, 3.0/7843=87...(22) HD3 ARG 141 + H ARG 141 OK 100 100 100 100 4.3-5.7 3.5/7841=94, 3.0/7843=87...(22) HD3 ARG 140 + H ARG 141 OK 75 93 80 100 4.9-6.6 3.4/7834=88, 2.9/7837=87...(22) HD2 ARG 140 + H ARG 141 OK 60 81 75 100 3.7-6.6 3.4/7834=88, 2.9/7837=87...(23) HD3 ARG 144 - H ARG 141 far 14 95 15 - 5.2-14.2 HD2 ARG 144 - H ARG 141 far 0 87 0 - 6.6-14.3 Violated in 0 structures by 0.00 A. Peak 7846 from nnoeabs.peaks (3.21, 8.20, 121.17 ppm; 5.46 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 141 + H ARG 141 OK 100 100 100 100 4.3-5.7 3.5/7841=94, 3.0/7843=87...(22) HD2 ARG 141 + H ARG 141 OK 100 100 100 100 4.1-5.6 3.5/7841=94, 3.0/7843=87...(22) HD3 ARG 140 + H ARG 141 OK 78 97 80 100 4.9-6.6 3.4/7834=88, 2.9/7837=87...(22) HD2 ARG 140 + H ARG 141 OK 67 89 75 100 3.7-6.6 3.4/7834=88, 2.9/7837=87...(23) HD3 ARG 144 - H ARG 141 far 13 89 15 - 5.2-14.2 HD2 ARG 144 - H ARG 141 far 0 78 0 - 6.6-14.3 Violated in 0 structures by 0.00 A. Peak 7847 from nnoeabs.peaks (8.19, 8.20, 121.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: H ARG 141 + H ARG 141 OK 98 98 - 100 Reference assignment not found: H GLU 142 - H ARG 141 Peak 7848 from nnoeabs.peaks (8.19, 8.19, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 142 + H GLU 142 OK 100 100 - 100 Peak 7849 from nnoeabs.peaks (8.20, 8.19, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: H GLU 142 + H GLU 142 OK 98 98 - 100 Reference assignment not found: H ARG 141 - H GLU 142 Peak 7850 from nnoeabs.peaks (4.24, 8.19, 120.42 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 141 + H GLU 142 OK 97 100 100 97 3.5-3.6 3.6=76, 4771/7852=49...(10) HA GLU 142 + H GLU 142 OK 97 97 100 100 2.8-2.9 2.9=100 HA SER 138 - H GLU 142 far 0 65 0 - 4.2-5.8 HA ALA 135 - H GLU 142 far 0 73 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 7851 from nnoeabs.peaks (1.82, 8.19, 120.42 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ARG 141 + H GLU 142 OK 99 100 100 99 2.2-4.1 1.8/7852=83, 4.4=68...(8) HD3 LYS 86 - H GLU 142 far 0 76 0 - 7.9-10.9 Violated in 2 structures by 0.01 A. Peak 7852 from nnoeabs.peaks (1.89, 8.19, 120.42 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: * HB3 ARG 141 + H GLU 142 OK 99 100 100 99 2.4-3.0 1.8/7851=63, 4771/3.6=58...(11) HB3 ARG 140 - H GLU 142 far 0 100 0 - 5.2-6.1 HB2 ARG 144 - H GLU 142 far 0 90 0 - 6.7-11.0 HB ILE 136 - H GLU 142 far 0 73 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 7853 from nnoeabs.peaks (1.61, 8.19, 120.42 ppm; 5.40 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 141 + H GLU 142 OK 100 100 100 100 2.5-5.0 2.8/7852=97, 1.8/7854=96...(15) HG3 ARG 144 - H GLU 142 poor 14 97 40 35 4.7-10.5 9753/4.6=31, 4803=4 HG2 ARG 144 - H GLU 142 poor 11 100 35 30 5.0-10.7 9753/4.6=27, 1.8/4803=3 Violated in 0 structures by 0.00 A. Peak 7854 from nnoeabs.peaks (1.68, 8.19, 120.42 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 141 + H GLU 142 OK 100 100 100 100 3.4-4.9 2.8/7852=84, 2.8/7851=78...(14) HG2 ARG 140 - H GLU 142 far 9 63 15 - 5.1-7.8 HD2 LYS 86 - H GLU 142 far 0 87 0 - 8.4-11.1 Violated in 15 structures by 0.10 A. Peak 7857 from nnoeabs.peaks (4.25, 8.19, 120.42 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 142 + H GLU 142 OK 100 100 100 100 2.8-2.9 2.9=100 HA ARG 141 + H GLU 142 OK 88 97 100 91 3.5-3.6 3.6=57, 3.0/7852=38...(10) HA ARG 140 - H GLU 142 far 0 63 0 - 4.0-5.1 HA SER 138 - H GLU 142 far 0 90 0 - 4.2-5.8 HA ALA 135 - H GLU 142 far 0 95 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 7858 from nnoeabs.peaks (1.98, 8.19, 120.42 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + H GLU 142 OK 100 100 100 100 2.1-2.7 4838=72, 1.8/7859=57...(15) Violated in 0 structures by 0.00 A. Peak 7859 from nnoeabs.peaks (2.10, 8.19, 120.42 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLU 142 OK 100 100 100 100 3.4-3.6 1.8/7858=78, 4834/2.9=60...(14) Violated in 20 structures by 0.30 A. Peak 7860 from nnoeabs.peaks (2.32, 8.19, 120.42 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLU 142 OK 100 100 100 100 3.3-3.7 1.8/7861=70, 4852=66...(13) Violated in 9 structures by 0.03 A. Peak 7861 from nnoeabs.peaks (2.27, 8.19, 120.42 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + H GLU 142 OK 100 100 100 100 1.9-3.7 1.8/7860=76...(14) Violated in 7 structures by 0.02 A. Peak 7862 from nnoeabs.peaks (8.27, 8.19, 120.42 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + H GLU 142 OK 100 100 100 100 3.6-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 7863 from nnoeabs.peaks (8.27, 8.27, 109.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + H GLY 143 OK 100 100 - 100 Peak 7864 from nnoeabs.peaks (8.19, 8.27, 109.14 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 142 + H GLY 143 OK 100 100 100 100 3.6-4.7 4.6=100 H ARG 141 - H GLY 143 far 10 98 10 - 4.9-7.3 Violated in 0 structures by 0.00 A. Peak 7865 from nnoeabs.peaks (4.25, 8.27, 109.14 ppm; 2.91 A): 1 out of 4 assignments used, quality = 0.95: * HA GLU 142 + H GLY 143 OK 95 100 100 95 2.1-2.6 4837=55, 10518/7870=35...(9) HA ARG 141 - H GLY 143 far 0 97 0 - 3.9-6.6 HA ARG 140 - H GLY 143 far 0 63 0 - 4.6-7.8 HA SER 138 - H GLY 143 far 0 90 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 7866 from nnoeabs.peaks (1.98, 8.27, 109.14 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + H GLY 143 OK 100 100 100 100 3.7-4.5 4833/7865=82...(13) Violated in 17 structures by 0.13 A. Peak 7867 from nnoeabs.peaks (2.10, 8.27, 109.14 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLY 143 OK 100 100 100 100 2.6-4.3 4834/7865=85...(14) Violated in 2 structures by 0.03 A. Peak 7868 from nnoeabs.peaks (2.32, 8.27, 109.14 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLY 143 OK 100 100 100 100 3.5-4.8 4.9=100 Violated in 0 structures by 0.00 A. Peak 7869 from nnoeabs.peaks (2.27, 8.27, 109.14 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + H GLY 143 OK 100 100 100 100 3.1-5.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 7870 from nnoeabs.peaks (3.93, 8.27, 109.14 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.99: * HA2 GLY 143 + H GLY 143 OK 99 100 100 99 2.3-3.0 3.0=97, 10518/7865=35...(6) Violated in 2 structures by 0.00 A. Peak 7871 from nnoeabs.peaks (3.97, 8.27, 109.14 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 143 + H GLY 143 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 SER 138 - H GLY 143 far 0 71 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 7872 from nnoeabs.peaks (8.03, 8.27, 109.14 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 144 + H GLY 143 OK 100 100 100 100 1.9-3.8 7874=100, 7875/7870=64...(10) H ARG 145 - H GLY 143 far 0 76 0 - 5.9-7.6 Violated in 1 structures by 0.00 A. Peak 7873 from nnoeabs.peaks (8.03, 8.03, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 144 + H ARG 144 OK 100 100 - 100 H ILE 58 + H ILE 58 OK 97 97 - 100 Peak 7874 from nnoeabs.peaks (8.27, 8.03, 120.80 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 143 + H ARG 144 OK 98 100 100 98 1.9-3.8 7872=85, 7870/7875=58...(10) H LEU 64 - H ILE 58 far 0 76 0 - 4.4-5.2 Violated in 3 structures by 0.02 A. Peak 7875 from nnoeabs.peaks (3.93, 8.03, 120.80 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.98: * HA2 GLY 143 + H ARG 144 OK 98 100 100 98 2.3-3.6 3.5=82, 7870/7874=50...(10) HB3 SER 103 - H ARG 144 far 0 60 0 - 8.1-14.9 HA ALA 60 - H ILE 58 far 0 71 0 - 8.5-9.1 Violated in 3 structures by 0.02 A. Peak 7876 from nnoeabs.peaks (3.97, 8.03, 120.80 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 143 + H ARG 144 OK 100 100 100 100 2.1-3.6 3.5=100 HB3 SER 103 - H ARG 144 far 0 97 0 - 8.1-14.9 HA ALA 60 - H ILE 58 far 0 86 0 - 8.5-9.1 Violated in 1 structures by 0.00 A. Peak 7877 from nnoeabs.peaks (4.36, 8.03, 120.80 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 144 + H ARG 144 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 18 - H ILE 58 far 0 74 0 - 7.5-18.0 HA ASP 65 - H ILE 58 far 0 96 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 7878 from nnoeabs.peaks (1.87, 8.03, 120.80 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 144 + H ARG 144 OK 100 100 100 100 2.9-3.7 4876/3.0=62, 4.0=53...(21) HB3 ARG 140 - H ARG 144 far 4 83 5 - 3.9-10.6 HB3 ARG 141 - H ARG 144 far 0 90 0 - 6.1-10.5 HB3 GLN 111 - H ILE 58 far 0 64 0 - 6.8-9.2 Violated in 17 structures by 0.22 A. Peak 7879 from nnoeabs.peaks (1.73, 8.03, 120.80 ppm; 3.00 A): 2 out of 5 assignments used, quality = 0.99: * HB3 ARG 144 + H ARG 144 OK 99 100 100 99 2.3-3.9 1.8/7878=60, 4877/3.0=48...(19) HB ILE 58 + H ILE 58 OK 47 56 100 84 2.2-2.7 3.9=44, 3.2/1585=23...(11) HG3 ARG 140 - H ARG 144 far 0 97 0 - 5.4-12.4 HG LEU 66 - H ILE 58 far 0 96 0 - 8.4-11.8 HB2 PRO 12 - H ILE 58 far 0 53 0 - 9.5-18.8 Violated in 0 structures by 0.00 A. Peak 7880 from nnoeabs.peaks (1.60, 8.03, 120.80 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.99: * HG2 ARG 144 + H ARG 144 OK 90 100 90 100 2.0-4.7 3.0/7878=57, 3.0/7879=42...(29) HG3 ARG 144 + H ARG 144 OK 88 93 95 100 2.4-4.4 3.0/7878=57, 3.0/7879=42...(29) HB3 LEU 64 - H ILE 58 far 0 89 0 - 4.5-6.2 HG2 ARG 141 - H ARG 144 far 0 100 0 - 6.7-11.5 HD2 LYS 61 - H ILE 58 far 0 95 0 - 8.5-12.1 HD3 LYS 61 - H ILE 58 far 0 95 0 - 8.7-11.6 HG LEU 108 - H ILE 58 far 0 97 0 - 8.7-12.5 HB2 LEU 97 - H ILE 58 far 0 98 0 - 9.8-12.8 Violated in 9 structures by 0.02 A. Peak 7881 from nnoeabs.peaks (1.62, 8.03, 120.80 ppm; 3.47 A): 2 out of 9 assignments used, quality = 0.99: * HG3 ARG 144 + H ARG 144 OK 95 100 95 100 2.4-4.4 3.0/7878=58, 3.0/7879=42...(29) HG2 ARG 144 + H ARG 144 OK 84 93 90 100 2.0-4.7 3.0/7878=58, 3.0/7879=42...(29) HB3 LEU 64 - H ILE 58 far 0 98 0 - 4.5-6.2 HG2 ARG 141 - H ARG 144 far 0 97 0 - 6.7-11.5 HD2 LYS 61 - H ILE 58 far 0 71 0 - 8.5-12.1 HD3 LYS 61 - H ILE 58 far 0 71 0 - 8.7-11.6 HG LEU 108 - H ILE 58 far 0 95 0 - 8.7-12.5 HB3 LEU 26 - H ILE 58 far 0 80 0 - 8.8-12.4 HB2 LEU 97 - H ILE 58 far 0 93 0 - 9.8-12.8 Violated in 9 structures by 0.02 A. Peak 7882 from nnoeabs.peaks (3.18, 8.03, 120.80 ppm; 5.54 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 144 + H ARG 144 OK 100 100 100 100 1.9-5.9 4.0/7878=90, 6.1=75...(22) HD3 ARG 144 + H ARG 144 OK 100 100 100 100 2.3-5.8 4.0/7878=90, 6.1=75...(22) HD3 ARG 55 - H ILE 58 far 15 98 15 - 5.6-9.9 HD2 ARG 55 - H ILE 58 lone 0 98 30 1 5.2-10.7 HD3 ARG 141 - H ARG 144 far 0 78 0 - 6.6-10.7 HD2 ARG 141 - H ARG 144 far 0 87 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 7883 from nnoeabs.peaks (3.19, 8.03, 120.80 ppm; 5.54 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 144 + H ARG 144 OK 100 100 100 100 2.3-5.8 4.0/7878=90, 6.1=75...(22) HD2 ARG 144 + H ARG 144 OK 100 100 100 100 1.9-5.9 4.0/7878=90, 6.1=75...(22) HD3 ARG 55 - H ILE 58 far 15 98 15 - 5.6-9.9 HD2 ARG 55 - H ILE 58 lone 0 95 30 1 5.2-10.7 HD3 ARG 141 - H ARG 144 far 0 89 0 - 6.6-10.7 HD3 ARG 140 - H ARG 144 far 0 65 0 - 6.7-13.7 HD2 ARG 141 - H ARG 144 far 0 95 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 7884 from nnoeabs.peaks (8.01, 8.03, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.91: H ARG 144 + H ARG 144 OK 76 76 - 100 H ILE 58 + H ILE 58 OK 61 61 - 100 Reference assignment not found: H ARG 145 - H ARG 144 Peak 7885 from nnoeabs.peaks (8.01, 8.01, 127.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 145 + H ARG 145 OK 100 100 - 100 Peak 7886 from nnoeabs.peaks (8.03, 8.01, 127.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: H ARG 145 + H ARG 145 OK 76 76 - 100 Reference assignment not found: H ARG 144 - H ARG 145 Peak 7887 from nnoeabs.peaks (4.36, 8.01, 127.41 ppm; 2.50 A): 1 out of 1 assignment used, quality = 0.84: * HA ARG 144 + H ARG 145 OK 84 100 100 84 2.3-2.6 4882=42, 4876/7888=37...(9) Violated in 7 structures by 0.01 A. Peak 7888 from nnoeabs.peaks (1.87, 8.01, 127.41 ppm; 2.89 A): 1 out of 3 assignments used, quality = 0.93: * HB2 ARG 144 + H ARG 145 OK 93 100 100 93 2.2-2.9 4876/7887=58...(10) HB3 ARG 140 - H ARG 145 far 0 83 0 - 5.7-15.0 HB3 ARG 141 - H ARG 145 far 0 90 0 - 8.7-13.1 Violated in 2 structures by 0.00 A. Peak 7889 from nnoeabs.peaks (1.73, 8.01, 127.41 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + H ARG 145 OK 100 100 100 100 2.4-3.9 1.8/7888=95...(12) HG3 ARG 140 - H ARG 145 far 0 97 0 - 6.5-15.7 Violated in 6 structures by 0.00 A. Peak 7890 from nnoeabs.peaks (1.60, 8.01, 127.41 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + H ARG 145 OK 99 100 100 99 3.1-4.8 3.0/7888=84, 3.9/7887=72...(8) HG3 ARG 144 + H ARG 145 OK 93 93 100 99 4.1-4.9 3.0/7888=84, 3.9/7887=72...(8) HG2 ARG 141 - H ARG 145 far 0 100 0 - 8.4-14.6 Violated in 3 structures by 0.01 A. Peak 7891 from nnoeabs.peaks (1.62, 8.01, 127.41 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + H ARG 145 OK 99 100 100 99 4.1-4.9 3.0/7888=83, 3.9/7887=71...(8) HG2 ARG 144 + H ARG 145 OK 93 93 100 99 3.1-4.8 3.0/7888=83, 3.9/7887=71...(8) HG2 ARG 141 - H ARG 145 far 0 97 0 - 8.4-14.6 Violated in 5 structures by 0.01 A. Peak 7892 from nnoeabs.peaks (3.18, 8.01, 127.41 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + H ARG 145 OK 100 100 100 100 2.1-6.0 4.0/7888=100...(8) HD3 ARG 144 + H ARG 145 OK 100 100 100 100 2.1-5.8 4.0/7888=100...(8) HD3 ARG 141 - H ARG 145 far 0 78 0 - 8.9-14.9 HD2 ARG 141 - H ARG 145 far 0 87 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 7893 from nnoeabs.peaks (3.19, 8.01, 127.41 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + H ARG 145 OK 100 100 100 100 2.1-5.8 4.0/7888=100...(8) HD2 ARG 144 + H ARG 145 OK 100 100 100 100 2.1-6.0 4.0/7888=100...(8) HD3 ARG 140 - H ARG 145 poor 20 65 30 - 5.6-18.0 HD3 ARG 141 - H ARG 145 far 0 89 0 - 8.9-14.9 HD2 ARG 141 - H ARG 145 far 0 95 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 7894 from nnoeabs.peaks (4.13, 8.01, 127.41 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + H ARG 145 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7895 from nnoeabs.peaks (1.67, 8.01, 127.41 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 145 + H ARG 145 OK 99 100 100 99 2.1-2.7 4945=69, 1.8/7896=56...(21) HG3 ARG 141 - H ARG 145 far 0 93 0 - 7.1-13.8 HG2 ARG 140 - H ARG 145 far 0 93 0 - 7.7-16.6 Violated in 0 structures by 0.00 A. Peak 7896 from nnoeabs.peaks (1.79, 8.01, 127.41 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 145 + H ARG 145 OK 100 100 100 100 3.0-3.6 1.8/7895=80, 4953=72...(20) Violated in 16 structures by 0.14 A. Peak 7897 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.99: HG3 ARG 145 + H ARG 145 OK 95 100 95 100 2.0-4.5 2.9/7895=65, 2.9/7896=58...(22) * HG2 ARG 145 + H ARG 145 OK 75 100 75 100 2.1-4.5 2.9/7895=65, 2.9/7896=58...(22) Violated in 7 structures by 0.05 A. Peak 7898 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.99: * HG3 ARG 145 + H ARG 145 OK 95 100 95 100 2.0-4.5 2.9/7895=65, 2.9/7896=58...(22) HG2 ARG 145 + H ARG 145 OK 75 100 75 100 2.1-4.5 2.9/7895=65, 2.9/7896=58...(22) Violated in 7 structures by 0.06 A. Peak 7899 from nnoeabs.peaks (3.12, 8.01, 127.41 ppm; 6.14 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-5.7 6.0=100 HD3 ARG 145 + H ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 HB3 PHE 106 - H ARG 145 far 5 99 5 - 5.9-18.1 HD2 ARG 109 - H ARG 145 far 0 100 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 7900 from nnoeabs.peaks (3.12, 8.01, 127.41 ppm; 6.16 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-5.7 6.0=100 * HD3 ARG 145 + H ARG 145 OK 100 100 100 100 2.5-5.7 6.0=100 HB3 PHE 106 - H ARG 145 far 5 99 5 - 5.9-18.1 HD2 ARG 109 - H ARG 145 far 0 100 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 8033 from nnoeabs.peaks (3.73, 9.98, 128.55 ppm; 4.92 A): 0 out of 3 assignments used, quality = 0.00: ! HA2 GLY 15 - HE1 TRP 17 far 9 90 10 - 4.5-10.9 HA3 GLY 15 - HE1 TRP 17 far 0 89 0 - 6.2-11.5 QA GLY 2 - HE1 TRP 17 far 0 93 0 - 6.2-28.2 Violated in 19 structures by 2.11 A. Peak 8034 from nnoeabs.peaks (3.01, 9.98, 128.55 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.44: HB3 HIS 14 + HE1 TRP 17 OK 44 83 55 96 2.6-15.0 11247=66, 11248/2.8=66 Violated in 11 structures by 1.61 A. Peak 8038 from nnoeabs.peaks (2.19, 9.98, 128.55 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.64: * HB3 PRO 12 + HE1 TRP 17 OK 64 76 85 100 2.7-18.4 1.8/8040=95, 2.3/8039=53...(10) Violated in 7 structures by 1.27 A. Peak 8039 from nnoeabs.peaks (1.95, 9.98, 128.55 ppm; 4.94 A): 2 out of 6 assignments used, quality = 0.50: * HG2 PRO 12 + HE1 TRP 17 OK 38 76 50 100 3.5-19.2 2.3/8040=83, 2.3/8038=67...(9) HG3 PRO 12 + HE1 TRP 17 OK 20 68 30 100 3.1-19.3 2.3/8040=83, 2.3/8038=67...(9) HB3 MET 11 - HE1 TRP 17 far 9 94 10 - 4.9-23.4 HB2 LYS 61 - HE1 TRP 17 far 0 99 0 - 6.4-22.7 HB2 GLN 62 - HE1 TRP 17 far 0 76 0 - 7.5-21.9 HB ILE 56 - HE1 TRP 17 far 0 99 0 - 8.8-18.5 Violated in 11 structures by 1.48 A. Peak 8040 from nnoeabs.peaks (1.78, 9.98, 128.55 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.59: * HB2 PRO 12 + HE1 TRP 17 OK 59 80 75 98 2.0-17.4 1.8/8038=58, 2.3/8039=40...(9) HB3 ARG 55 - HE1 TRP 17 far 5 99 5 - 4.3-20.6 Violated in 8 structures by 1.52 A. Peak 8047 from nnoeabs.peaks (6.93, 7.82, 117.34 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.90: H LEU 29 + H TYR 27 OK 81 85 100 95 3.9-4.4 6115/3.1=60...(15) QD PHE 23 + H LEU 26 OK 48 70 90 76 2.2-5.9 10555/5.0=34...(7) QD PHE 23 - H TYR 27 poor 13 98 25 52 4.2-6.9 8097/3.6=29...(5) HE21 GLN 22 - H TYR 27 poor 12 60 20 - 4.4-11.2 H LEU 29 - H LEU 26 far 6 56 10 - 5.0-6.1 HE21 GLN 22 - H LEU 26 far 2 38 5 - 3.8-11.0 Violated in 0 structures by 0.00 A. Peak 8055 from nnoeabs.peaks (1.51, 7.70, 113.85 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.79: HB3 LEU 29 + H GLU 28 OK 65 65 100 100 5.0-5.9 4.0/6113=77...(15) HB2 LEU 29 + H GLU 28 OK 39 97 40 100 3.7-6.1 6122/6113=78...(16) Violated in 1 structures by 0.01 A. Peak 8056 from nnoeabs.peaks (0.93, 7.70, 113.85 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 29 + H GLU 28 OK 85 85 100 100 3.1-3.7 10834=75, 2.1/10833=63...(17) QD1 LEU 29 + H GLU 28 OK 63 63 100 100 4.8-5.4 2.1/10834=74...(19) HG3 ARG 35 - H GLU 28 far 7 65 10 - 5.0-8.1 QG1 VAL 63 - H GLU 28 far 0 65 0 - 5.6-7.0 QG2 VAL 63 - H GLU 28 far 0 99 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 8057 from nnoeabs.peaks (3.02, 6.91, 119.95 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.61: HD3 ARG 35 + H LEU 29 OK 61 98 95 66 2.8-6.3 10848/3.0=27...(6) HB2 PHE 67 - H LEU 29 poor 17 89 30 63 5.4-7.7 8063/379=30...(8) HB3 ASP 65 - H LEU 29 far 4 89 5 - 5.5-8.6 HE3 LYS 36 - H LEU 29 far 0 97 0 - 8.8-11.7 HE2 LYS 36 - H LEU 29 far 0 98 0 - 9.3-11.3 Violated in 6 structures by 0.17 A. Peak 8078 from nnoeabs.peaks (3.85, 7.31, 109.04 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: HA MET 68 - H ASP 30 far 0 100 0 - 6.3-9.2 HA LYS 36 - H ASP 30 far 0 78 0 - 7.2-8.8 HA LEU 66 - H ASP 30 far 0 76 0 - 9.7-11.1 Violated in 20 structures by 2.30 A. Peak 8079 from nnoeabs.peaks (4.54, 7.31, 109.04 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.85: * HA GLU 28 + H ASP 30 OK 85 99 100 86 3.7-4.5 3.6/6129=56...(4) Violated in 18 structures by 0.38 A. Peak 8080 from nnoeabs.peaks (8.16, 7.31, 109.04 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 8081 from nnoeabs.peaks (8.27, 7.31, 109.04 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.98: H ASP 32 + H ASP 30 OK 98 99 100 99 3.3-4.4 9770/3.0=72, 8087/3.8=64...(8) H GLN 25 - H ASP 30 far 0 100 0 - 8.7-10.3 H LEU 39 - H ASP 30 far 0 100 0 - 8.7-10.1 H VAL 71 - H ASP 30 far 0 63 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 8082 from nnoeabs.peaks (7.32, 8.26, 125.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.99: H ARG 35 + H ASP 32 OK 94 97 100 97 3.8-4.4 11626=70, 10796/4.0=45...(11) H ASP 30 + H ASP 32 OK 91 93 100 98 3.3-4.4 8081=56, 3.0/9770=54...(8) Violated in 0 structures by 0.00 A. Peak 8085 from nnoeabs.peaks (4.05, 8.26, 125.08 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 33 + H ASP 32 OK 100 100 100 100 4.8-4.8 8084=96, 423/3.0=89...(18) HA LYS 34 - H ASP 32 far 0 71 0 - 6.9-7.4 HA LEU 26 - H ASP 32 far 0 78 0 - 7.9-9.3 HA GLU 37 - H ASP 32 far 0 63 0 - 9.2-10.8 HA GLN 25 - H ASP 32 far 0 99 0 - 9.3-10.9 Violated in 20 structures by 0.27 A. Peak 8086 from nnoeabs.peaks (4.08, 8.26, 125.08 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 33 + H ASP 32 OK 97 97 100 100 4.8-5.0 4.8=90, 425/3.0=87...(19) HA LYS 34 - H ASP 32 far 0 98 0 - 6.9-7.4 HA LEU 26 - H ASP 32 far 0 96 0 - 7.9-9.3 Violated in 20 structures by 0.29 A. Peak 8087 from nnoeabs.peaks (2.98, 8.26, 125.08 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.85: HB2 ASP 30 + H ASP 32 OK 85 99 90 95 2.7-5.4 1.8/10824=68...(4) HE3 LYS 36 - H ASP 32 far 0 60 0 - 5.2-10.0 HB3 TYR 27 - H ASP 32 far 0 92 0 - 7.0-9.6 Violated in 6 structures by 0.19 A. Peak 8088 from nnoeabs.peaks (2.08, 8.26, 125.08 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.79: HA ARG 35 + H ASP 32 OK 79 85 95 98 5.0-6.0 2.8/11626=80...(9) HB3 LYS 36 - H ASP 32 poor 17 93 25 74 4.9-7.9 10784/11626=47...(5) HG2 PRO 33 - H ASP 32 far 0 76 0 - 6.6-6.8 HG3 PRO 33 - H ASP 32 far 0 96 0 - 6.9-7.1 HB2 LEU 26 - H ASP 32 far 0 100 0 - 9.3-11.1 Violated in 19 structures by 0.55 A. Peak 8091 from nnoeabs.peaks (1.43, 8.26, 125.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.86: HB2 ARG 35 + H ASP 32 OK 76 76 100 100 2.8-4.4 3.6/11626=96...(12) HG2 LYS 36 + H ASP 32 OK 40 90 50 89 5.1-9.1 4.6/10814=61...(6) HG2 LYS 24 - H ASP 32 far 0 90 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 8092 from nnoeabs.peaks (2.71, 8.89, 117.43 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.83: HB2 ASP 32 + H LYS 34 OK 83 83 100 100 2.1-4.5 3.0/10798=83...(13) HB2 PHE 38 - H LYS 34 far 0 92 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 8093 from nnoeabs.peaks (2.91, 8.89, 117.43 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.90: HB3 ASP 32 + H LYS 34 OK 85 85 100 100 2.2-4.0 3.0/10798=69...(13) HD2 ARG 35 + H LYS 34 OK 35 100 45 78 2.9-7.8 3.8/10797=48...(7) Violated in 0 structures by 0.00 A. Peak 8094 from nnoeabs.peaks (7.21, 8.89, 117.43 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.66: H LYS 36 + H LYS 34 OK 66 71 100 93 3.4-4.7 4.6/6174=45...(11) H GLU 37 - H LYS 34 poor 20 100 25 78 4.4-5.1 6214/6174=33...(6) QD TYR 27 - H LYS 34 far 0 96 0 - 6.1-9.2 Violated in 16 structures by 0.38 A. Peak 8095 from nnoeabs.peaks (6.96, 8.89, 117.43 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - H LYS 34 far 0 99 0 - 6.3-7.6 Violated in 20 structures by 2.97 A. Peak 8105 from nnoeabs.peaks (2.73, 7.21, 115.43 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.98: HB2 PHE 38 + H GLU 37 OK 89 100 90 99 4.4-6.0 3.2/6231=90...(6) HB3 ASP 40 + H GLU 37 OK 80 81 100 99 4.8-5.8 883/2.8=46, ~757=42...(18) Violated in 5 structures by 0.01 A. Peak 8106 from nnoeabs.peaks (3.32, 7.21, 115.43 ppm; 5.99 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 38 + H GLU 37 OK 100 100 100 100 4.3-5.6 3.2/6231=100...(6) Violated in 0 structures by 0.00 A. Peak 8107 from nnoeabs.peaks (6.82, 7.87, 118.84 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.88: QD PHE 67 + H PHE 38 OK 88 100 100 88 4.1-5.3 8108/3.2=35, ~8109=33...(8) Violated in 18 structures by 0.29 A. Peak 8135 from nnoeabs.peaks (7.20, 8.57, 116.81 ppm; 6.13 A): 3 out of 6 assignments used, quality = 1.00: H LYS 36 + H ASP 40 OK 92 96 100 96 5.5-5.7 10773/6250=60...(7) H GLU 37 + H ASP 40 OK 92 92 100 100 4.5-4.8 3.6/6250=83...(18) QD TYR 27 + H ASP 40 OK 83 100 85 98 5.1-8.2 11184/2.9=76, ~10816=49...(7) HE3 TRP 88 - H LEU 72 far 0 68 0 - 8.1-8.8 QD PHE 45 - H ASP 40 far 0 81 0 - 9.0-9.8 HE3 TRP 88 - H LYS 85 far 0 84 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8136 from nnoeabs.peaks (6.97, 8.57, 116.81 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 38 + H ASP 40 OK 100 100 100 100 4.9-5.9 6260/6269=85...(16) HD21 ASN 139 + H LYS 85 OK 26 67 55 71 5.1-8.0 9746/3.6=67, 1.7/6274=10 QD PHE 23 - H ASP 40 far 0 63 0 - 6.6-12.7 QD PHE 38 - H LEU 72 far 0 68 0 - 8.0-10.1 Violated in 4 structures by 0.06 A. Peak 8137 from nnoeabs.peaks (6.69, 8.57, 116.81 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.66: HZ PHE 43 + H ASP 40 OK 50 83 75 81 5.1-7.7 8138/2.9=49...(5) QE TYR 27 + H ASP 40 OK 33 100 35 93 3.8-8.1 10816/2.9=42, ~11184=40...(9) QE TYR 70 - H LEU 72 far 0 62 0 - 6.2-8.6 QE TYR 70 - H ASP 40 far 0 97 0 - 8.0-11.5 Violated in 8 structures by 0.23 A. Peak 8166 from nnoeabs.peaks (6.27, 8.64, 121.36 ppm; 5.27 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 38 + H LEU 42 OK 89 100 100 89 5.1-6.0 4767/6316=46...(7) QE TYR 119 + H LEU 42 OK 72 73 100 99 3.0-5.4 8164/2.9=78, ~8165=53...(9) Violated in 0 structures by 0.00 A. Peak 8169 from nnoeabs.peaks (4.94, 7.82, 115.84 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8175 from nnoeabs.peaks (3.22, 7.99, 119.79 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HG3 MET 46 + H GLN 47 OK 99 99 100 100 1.8-4.4 3.0/6400=100, ~1082=73...(24) HB3 TYR 117 - H GLN 47 far 0 100 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 8176 from nnoeabs.peaks (2.73, 7.99, 119.79 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.99: HB3 MET 46 + H GLN 47 OK 92 92 100 100 3.5-4.1 4.6=100 HB3 PHE 43 + H GLN 47 OK 87 97 100 90 4.6-5.3 3.0/6394=34, ~6375=24...(14) HB2 ASN 54 - H GLN 47 far 0 93 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 8180 from nnoeabs.peaks (1.99, 6.88, 112.07 ppm; 5.23 A): 0 out of 5 assignments used, quality = 0.00: HG3 PRO 52 - HE22 GLN 47 poor 20 99 20 - 3.9-9.2 HB VAL 63 - HE21 GLN 25 far 6 58 10 - 3.9-8.7 QE MET 11 - HE22 GLN 47 far 5 98 5 - 4.3-32.1 QE MET 59 - HE21 GLN 25 far 0 57 0 - 8.3-13.5 QE MET 11 - HE21 GLN 25 far 0 57 0 - 9.1-18.9 Violated in 14 structures by 0.96 A. Peak 8181 from nnoeabs.peaks (1.92, 6.88, 112.07 ppm; 6.80 A): 3 out of 11 assignments used, quality = 0.85: HB3 PRO 52 + HE22 GLN 47 OK 54 84 100 65 3.4-7.3 ~6604=29, ~8182=24...(5) HG2 PRO 52 + HE22 GLN 47 OK 50 82 90 68 2.4-8.2 ~6604=28, ~8182=25...(5) HB2 GLN 62 + HE21 GLN 25 OK 32 56 70 83 4.0-9.2 8342/9836=70, 11516=39 HB2 LYS 24 - HE21 GLN 25 poor 6 45 50 28 5.5-9.0 10877/5.5=26 HG2 PRO 12 - HE22 GLN 47 far 5 98 5 - 7.5-34.7 HB2 MET 59 - HE21 GLN 25 far 0 59 0 - 8.1-13.0 QE MET 68 - HE21 GLN 25 far 0 53 0 - 8.1-11.7 HG3 PRO 12 - HE22 GLN 47 far 0 99 0 - 8.5-35.9 HB3 LEU 69 - HE21 GLN 25 far 0 51 0 - 9.8-16.2 HG3 PRO 12 - HE21 GLN 25 far 0 58 0 - 9.9-23.0 HG2 PRO 12 - HE21 GLN 25 far 0 56 0 - 9.9-21.7 Violated in 0 structures by 0.00 A. Peak 8182 from nnoeabs.peaks (1.95, 7.49, 112.07 ppm; 6.12 A): 3 out of 18 assignments used, quality = 0.81: HB3 PRO 52 + HE21 GLN 47 OK 44 93 90 53 3.2-7.3 3267/4.6=26, ~8181=19...(4) HG2 PRO 52 + HE21 GLN 47 OK 42 95 80 56 3.7-7.8 10666/3.5=30, ~8181=21...(4) HB2 GLN 62 + HE22 GLN 62 OK 42 42 100 100 2.0-3.8 4.6=100 HB2 GLN 62 - HE22 GLN 25 poor 18 30 60 - 4.7-9.9 HB3 MET 11 - HE21 GLN 47 far 5 97 5 - 3.0-38.1 HG2 PRO 12 - HE22 GLN 62 far 4 42 10 - 5.7-21.5 HB3 PRO 98 - HE22 GLN 62 far 4 70 5 - 4.6-12.1 HB ILE 56 - HE22 GLN 25 far 3 51 5 - 6.4-11.7 HB2 LYS 61 - HE22 GLN 62 lone 2 68 30 11 6.5-8.4 ~6596=10 HG3 PRO 12 - HE22 GLN 62 far 2 37 5 - 6.9-22.7 HG2 PRO 12 - HE21 GLN 47 far 0 71 0 - 7.8-35.1 HG3 PRO 12 - HE21 GLN 47 far 0 63 0 - 8.6-36.0 HB3 MET 11 - HE22 GLN 62 far 0 64 0 - 8.7-25.1 HB3 PRO 98 - HE22 GLN 25 far 0 51 0 - 9.3-17.6 HG2 PRO 12 - HE22 GLN 25 far 0 30 0 - 9.3-21.1 HG3 PRO 12 - HE22 GLN 25 far 0 26 0 - 9.3-22.5 HB ILE 56 - HE22 GLN 62 far 0 69 0 - 9.4-11.8 HB2 LYS 61 - HE22 GLN 25 far 0 50 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 8183 from nnoeabs.peaks (1.62, 7.99, 119.79 ppm; 5.86 A): 2 out of 3 assignments used, quality = 0.95: HG3 ARG 49 + H GLN 47 OK 80 98 85 96 5.0-7.1 9802/3.6=81, 3.0/8201=27...(8) HG3 LYS 48 + H GLN 47 OK 76 78 100 97 4.5-6.0 4.9/6434=81...(9) HB2 LYS 114 - H GLN 47 far 0 65 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 8184 from nnoeabs.peaks (1.05, 7.99, 119.79 ppm; 6.06 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 53 + H GLN 47 OK 97 100 100 97 4.7-5.7 11006/4.6=60...(9) HG3 LYS 114 - H GLN 47 far 0 100 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 8187 from nnoeabs.peaks (3.95, 7.66, 106.82 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.97: HA LYS 48 + H GLY 50 OK 97 100 100 97 3.3-3.7 3.6/6472=64, 3.0/9805=46...(10) Violated in 0 structures by 0.00 A. Peak 8188 from nnoeabs.peaks (3.54, 7.66, 106.82 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 52 + H GLY 50 OK 100 100 100 100 3.5-5.1 1.8/8189=92...(15) HB2 PHE 45 - H GLY 50 far 0 73 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 8189 from nnoeabs.peaks (3.25, 7.66, 106.82 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + H GLY 50 OK 100 100 100 100 3.7-5.4 8206/6484=79...(16) Violated in 19 structures by 0.39 A. Peak 8190 from nnoeabs.peaks (2.42, 7.66, 106.82 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.82: HG3 GLN 47 + H GLY 50 OK 67 100 85 78 4.6-6.3 4.9/9805=43...(9) HG2 GLN 47 + H GLY 50 OK 45 100 60 75 4.4-6.8 4.9/9805=43...(7) QE MET 46 - H GLY 50 far 0 99 0 - 5.9-6.8 HB3 PRO 118 - H GLY 50 far 0 99 0 - 8.1-10.2 Violated in 13 structures by 0.18 A. Peak 8191 from nnoeabs.peaks (1.88, 7.66, 106.82 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.69: HB2 LYS 48 + H GLY 50 OK 50 97 55 94 4.7-5.4 3.0/8187=65, 4.3/6472=58...(7) HB3 LYS 48 + H GLY 50 OK 38 100 40 95 5.0-5.5 3.0/8187=65, 4.3/6472=58...(8) Violated in 20 structures by 0.33 A. Peak 8192 from nnoeabs.peaks (0.97, 7.66, 106.82 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + H GLY 50 OK 98 98 100 100 3.6-4.1 6489/6484=76, 10645=65...(14) Violated in 0 structures by 0.00 A. Peak 8197 from nnoeabs.peaks (3.22, 7.39, 115.67 ppm; 6.32 A): 2 out of 4 assignments used, quality = 1.00: HG3 MET 46 + H ARG 49 OK 95 99 100 96 5.1-6.7 4.1/10681=81...(6) HB3 TYR 117 + H LYS 114 OK 94 100 100 95 4.7-6.8 9413/3.6=54, 2.7/9311=46...(7) HB3 TYR 117 - H ARG 49 far 0 100 0 - 8.6-12.7 HG3 MET 46 - H LYS 114 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8199 from nnoeabs.peaks (8.01, 7.39, 115.67 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: H THR 51 + H ARG 49 OK 100 100 100 100 3.3-4.0 8208=81, 6484/6472=66...(12) H GLN 47 + H ARG 49 OK 67 83 100 81 3.8-4.2 4.6/6453=40...(9) H THR 51 - H LYS 114 far 0 100 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 8205 from nnoeabs.peaks (3.53, 8.01, 109.39 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 52 + H THR 51 OK 100 100 100 100 2.2-3.6 1.8/8206=75, 8204=67...(13) HB2 PHE 45 - H THR 51 far 0 85 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8206 from nnoeabs.peaks (3.26, 8.01, 109.39 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + H THR 51 OK 100 100 100 100 2.7-3.8 1.8/8205=75, 8203=69...(13) Violated in 0 structures by 0.00 A. Peak 8207 from nnoeabs.peaks (3.94, 8.01, 109.39 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.86: HA LYS 48 + H THR 51 OK 86 89 100 97 4.8-5.7 3.6/8208=76...(5) Violated in 19 structures by 0.24 A. Peak 8208 from nnoeabs.peaks (7.39, 8.01, 109.39 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.99: H ARG 49 + H THR 51 OK 99 99 100 100 3.3-4.0 6472/6484=71, 8199=59...(12) H LYS 114 - H THR 51 far 0 98 0 - 10.0-12.8 Violated in 1 structures by 0.00 A. Peak 8217 from nnoeabs.peaks (2.42, 8.01, 109.39 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.97: QE MET 46 + H THR 51 OK 97 100 100 97 4.4-4.9 10695/4.0=62...(12) HG3 GLN 47 - H THR 51 far 15 100 15 - 5.1-6.5 HG2 GLN 47 - H THR 51 far 5 100 5 - 5.1-7.2 HB3 PRO 118 - H THR 51 far 0 100 0 - 7.7-10.2 HG2 MET 11 - H THR 51 far 0 87 0 - 9.1-36.2 Violated in 20 structures by 0.32 A. Peak 8218 from nnoeabs.peaks (2.05, 8.01, 109.39 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 52 + H THR 51 OK 100 100 100 100 4.4-5.2 3.0/8205=80, 3.0/8206=80...(9) HD2 ARG 49 - H THR 51 poor 17 87 20 - 4.9-7.9 Violated in 7 structures by 0.06 A. Peak 8219 from nnoeabs.peaks (1.93, 8.01, 109.39 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.99: HG2 PRO 52 + H THR 51 OK 98 98 100 100 4.4-5.3 2.3/8205=93, 2.3/8206=93...(7) HB3 PRO 52 + H THR 51 OK 64 99 65 100 5.6-6.3 1.8/8218=85, 3.0/8205=85...(6) HB2 PRO 118 - H THR 51 far 0 99 0 - 8.1-10.4 Violated in 1 structures by 0.00 A. Peak 8220 from nnoeabs.peaks (1.75, 8.01, 109.39 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: HB2 ARG 49 + H THR 51 OK 100 100 100 100 2.8-5.1 3.0/8222=76, 3.0/8221=73...(13) Violated in 8 structures by 0.15 A. Peak 8221 from nnoeabs.peaks (1.62, 8.01, 109.39 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.29: HG3 ARG 49 + H THR 51 OK 29 98 30 99 4.3-6.6 1.8/8222=80...(12) HG3 LYS 48 - H THR 51 far 0 78 0 - 5.8-7.7 HB2 LYS 114 - H THR 51 far 0 65 0 - 9.3-12.6 Violated in 20 structures by 1.32 A. Peak 8222 from nnoeabs.peaks (1.36, 8.01, 109.39 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.40: HG2 ARG 49 + H THR 51 OK 40 83 50 98 3.0-6.1 1.8/8221=68, 3.0/8220=44...(11) HB3 ARG 49 - H THR 51 poor 20 78 25 - 3.1-5.9 Violated in 14 structures by 0.93 A. Peak 8244 from nnoeabs.peaks (2.74, 8.69, 121.53 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.86: HB3 PHE 43 + H VAL 53 OK 79 100 100 79 2.7-5.2 10928/3.6=42...(6) HB3 MET 46 + H VAL 53 OK 35 81 50 88 4.8-6.6 4.2/10687=57...(7) HB2 ASN 54 - H VAL 53 poor 13 99 25 54 5.1-7.4 10447/3.9=25...(5) HE2 LYS 114 - H VAL 53 far 0 89 0 - 7.1-12.7 Violated in 0 structures by 0.00 A. Peak 8296 from nnoeabs.peaks (7.74, 8.97, 125.89 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.95: H GLN 62 + H MET 59 OK 95 97 100 98 3.0-3.7 8294/1568=66, 8338=49...(14) H SER 100 - H MET 59 far 0 95 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 8297 from nnoeabs.peaks (0.88, 8.97, 125.89 ppm; 5.05 A): 5 out of 7 assignments used, quality = 1.00: QG2 ILE 56 + H MET 59 OK 82 87 100 94 4.5-5.6 10135/1592=61...(10) QG1 VAL 63 + H MET 59 OK 76 76 100 100 4.7-5.4 8272/1568=87...(15) QD1 LEU 97 + H MET 59 OK 71 100 75 95 3.7-8.3 10109/3.9=50...(13) QD1 LEU 64 + H MET 59 OK 59 73 100 81 5.1-5.9 2.1/11022=41...(9) QD1 ILE 101 + H MET 59 OK 29 100 30 96 4.8-8.1 ~10140=44, 9181/4.7=41...(14) QG2 ILE 101 - H MET 59 far 10 100 10 - 5.4-8.9 QG1 VAL 53 - H MET 59 far 0 78 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 8298 from nnoeabs.peaks (4.03, 8.97, 125.89 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 63 + H MET 59 OK 99 99 100 100 2.4-3.4 8364/1552=72...(15) HB THR 107 - H MET 59 far 0 90 0 - 6.5-9.0 HB2 SER 103 - H MET 59 far 0 81 0 - 9.8-14.1 HA GLN 25 - H MET 59 far 0 97 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 8314 from nnoeabs.peaks (4.56, 8.42, 109.22 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HA MET 59 + H LYS 61 OK 100 100 100 100 3.4-4.0 8293/8295=82...(13) HA PRO 98 - H LYS 61 far 5 96 5 - 5.2-11.5 HA LEU 97 - H LYS 61 far 0 99 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 8321 from nnoeabs.peaks (0.88, 8.42, 109.22 ppm; 6.52 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 101 + H LYS 61 OK 98 98 100 100 4.0-7.2 10177/3.7=97...(10) QG2 ILE 101 + H LYS 61 OK 92 99 95 98 4.3-8.2 10140/8314=83...(8) QD1 LEU 97 + H LYS 61 OK 79 100 80 99 5.4-8.4 11585/3.7=98...(6) QG2 ILE 56 - H LYS 61 far 0 97 0 - 7.6-9.3 QD1 LEU 64 - H LYS 61 far 0 89 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8322 from nnoeabs.peaks (0.57, 8.42, 109.22 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + H LYS 61 OK 100 100 100 100 2.2-3.1 8295=99, 8279/3.0=59...(23) QD1 ILE 58 - H LYS 61 far 0 92 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 8329 from nnoeabs.peaks (2.29, 8.42, 109.22 ppm; 6.32 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 62 + H LYS 61 OK 96 100 100 96 4.4-6.3 9852/6563=48...(8) HG3 GLN 62 + H LYS 61 OK 93 100 100 93 4.9-5.9 9852/6563=46...(8) Violated in 0 structures by 0.00 A. Peak 8337 from nnoeabs.peaks (0.57, 7.73, 119.01 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + H GLN 62 OK 100 100 100 100 2.2-2.6 8294=97, 8295/3.3=56...(19) QD1 ILE 58 + H GLN 62 OK 79 87 95 96 3.7-5.4 3.1/8294=57...(17) QD1 ILE 56 - H GLN 62 far 0 81 0 - 8.8-10.2 QD1 LEU 66 - H GLN 62 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 8338 from nnoeabs.peaks (9.00, 7.73, 119.01 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.67: H MET 59 + H GLN 62 OK 67 68 100 98 3.0-3.7 4.3/8294=66, 8296=53...(14) Violated in 0 structures by 0.00 A. Peak 8339 from nnoeabs.peaks (0.88, 6.86, 111.72 ppm; 4.70 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 97 - HE21 GLN 62 poor 12 60 45 44 4.1-8.9 9112=44 QD1 LEU 97 - HE21 GLN 62 far 0 100 0 - 6.6-9.1 QD1 ILE 101 - HE21 GLN 62 far 0 97 0 - 6.8-10.8 QD1 LEU 64 - HE21 GLN 62 far 0 90 0 - 7.2-9.3 QG2 ILE 101 - HE21 GLN 62 far 0 99 0 - 8.5-12.8 QG2 ILE 56 - HE21 GLN 62 far 0 97 0 - 8.8-9.7 QG2 ILE 56 - HD22 ASN 54 far 0 44 0 - 9.1-11.6 Violated in 11 structures by 0.60 A. Peak 8340 from nnoeabs.peaks (0.92, 7.47, 111.72 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.76: QG1 VAL 63 + HE22 GLN 62 OK 76 93 100 82 4.1-4.2 8344/3.5=43, 8343/4.6=41...(5) QD2 LEU 29 - HE22 GLN 62 far 10 99 10 - 3.9-9.0 QG2 VAL 63 - HE22 GLN 62 far 0 99 0 - 5.2-6.6 QG1 VAL 53 - HE21 GLN 47 far 0 59 0 - 6.8-10.6 HB2 LEU 64 - HE22 GLN 62 far 0 100 0 - 6.9-9.3 Violated in 16 structures by 0.02 A. Peak 8341 from nnoeabs.peaks (0.91, 7.73, 119.01 ppm; 5.98 A): 4 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + H GLN 62 OK 100 100 100 100 5.3-5.5 8343/4.0=85...(14) QG2 VAL 63 + H GLN 62 OK 81 89 100 91 6.3-6.5 8351/10578=65...(6) QD1 ILE 101 + H GLN 62 OK 55 73 90 83 5.1-7.3 10131/4.9=43...(8) QD1 LEU 97 + H GLN 62 OK 23 60 70 55 5.2-8.3 11585/8315=32...(5) HB2 LEU 64 - H GLN 62 far 15 98 15 - 6.8-7.3 QG2 ILE 101 - H GLN 62 poor 13 65 35 56 5.5-9.5 ~10541=26, ~8321=14...(7) QD2 LEU 29 - H GLN 62 far 0 100 0 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 8365 from nnoeabs.peaks (4.44, 8.29, 127.59 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 58 + H LEU 64 OK 99 99 100 100 2.6-3.5 11448=98, 8364/3.6=87...(10) Violated in 0 structures by 0.00 A. Peak 8379 from nnoeabs.peaks (1.19, 7.64, 123.68 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 26 + H LEU 66 OK 95 96 100 100 1.8-3.2 10875=78, 2.1/11443=57...(19) HG12 ILE 56 - H LEU 66 far 0 97 0 - 4.6-8.9 QD1 LEU 69 - H LEU 66 far 0 71 0 - 5.5-6.1 HG13 ILE 56 - H LEU 66 far 0 98 0 - 6.0-8.8 QG2 THR 107 - H LEU 66 far 0 60 0 - 8.5-9.9 HB3 LEU 108 - H LEU 66 far 0 100 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 8380 from nnoeabs.peaks (0.90, 7.64, 123.68 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.73: QD2 LEU 29 + H LEU 66 OK 73 85 90 96 3.3-5.6 2.1/11442=51...(12) HB2 LEU 64 - H LEU 66 far 0 76 0 - 5.3-6.3 QG1 VAL 63 - H LEU 66 far 0 97 0 - 5.9-6.9 QD1 LEU 97 - H LEU 66 far 0 92 0 - 6.6-11.0 QG1 VAL 53 - H LEU 66 far 0 97 0 - 6.7-8.6 HB3 LEU 42 - H LEU 66 far 0 65 0 - 7.9-9.5 QD1 ILE 101 - H LEU 66 far 0 97 0 - 9.8-13.7 Violated in 10 structures by 0.26 A. Peak 8389 from nnoeabs.peaks (1.77, 9.19, 124.99 ppm; 5.61 A): 3 out of 7 assignments used, quality = 0.96: HG LEU 95 + H ASP 65 OK 89 89 100 100 4.6-6.0 2.1/9853=99...(8) HB3 MET 59 + H ASP 65 OK 49 100 55 90 5.0-7.2 10988/4.4=59...(8) HG2 PRO 57 + H ASP 65 OK 28 99 30 95 5.4-8.4 8267/6626=80...(6) HG LEU 72 - H ASP 65 far 0 98 0 - 8.9-10.2 HG LEU 39 - H ASP 65 far 0 100 0 - 9.0-10.5 HB3 ARG 35 - H ASP 65 far 0 99 0 - 9.1-12.5 HB2 PRO 12 - H ASP 65 far 0 90 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 8397 from nnoeabs.peaks (6.26, 7.29, 113.07 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 38 + H PHE 67 OK 98 98 100 100 3.1-5.6 2.2/9867=92, 8396/2.8=77...(17) QE TYR 119 - H PHE 67 far 0 87 0 - 8.0-10.6 Violated in 2 structures by 0.03 A. Peak 8398 from nnoeabs.peaks (4.36, 7.29, 113.07 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 65 + H PHE 67 OK 99 100 100 99 3.4-4.2 6634/6646=61...(16) Violated in 1 structures by 0.00 A. Peak 8401 from nnoeabs.peaks (2.44, 7.29, 113.07 ppm; 6.26 A): 2 out of 4 assignments used, quality = 0.97: HG2 MET 68 + H PHE 67 OK 90 90 100 100 4.7-5.3 2.9/11234=98...(18) HB2 ASP 65 + H PHE 67 OK 68 68 100 100 3.6-5.6 3.0/8398=98, 4.6/6646=87...(10) QE MET 46 - H PHE 67 far 0 60 0 - 9.4-11.0 HG3 GLU 28 - H PHE 67 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 8406 from nnoeabs.peaks (0.03, 7.29, 113.07 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 39 + H PHE 67 OK 93 93 100 100 2.6-3.4 10907/8408=73...(22) Violated in 0 structures by 0.00 A. Peak 8407 from nnoeabs.peaks (0.97, 7.29, 113.07 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 29 + H PHE 67 OK 98 98 100 100 1.9-3.9 8075/8408=50...(28) QD1 LEU 116 + H PHE 67 OK 66 85 80 98 4.3-5.4 9372/3.6=39...(19) HG3 ARG 35 - H PHE 67 poor 19 97 20 - 4.2-8.3 HB2 LEU 39 - H PHE 67 far 0 97 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 8408 from nnoeabs.peaks (1.19, 7.29, 113.07 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 26 + H PHE 67 OK 95 96 100 99 3.3-4.0 2.1/11233=59...(17) QD1 LEU 69 - H PHE 67 far 0 71 0 - 6.0-6.6 HG12 ILE 56 - H PHE 67 far 0 97 0 - 6.6-11.2 HG13 ILE 56 - H PHE 67 far 0 98 0 - 8.0-11.0 Violated in 12 structures by 0.12 A. Peak 8409 from nnoeabs.peaks (1.91, 7.29, 113.07 ppm; 5.47 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 69 + H PHE 67 OK 100 100 100 100 4.8-6.2 1881/3.6=82, 4.0/6660=81...(9) QE MET 68 + H PHE 67 OK 80 100 80 100 6.1-6.5 1991/6659=90...(13) HB3 GLN 111 - H PHE 67 far 0 98 0 - 9.4-11.3 HB2 MET 59 - H PHE 67 far 0 96 0 - 9.7-12.9 Violated in 9 structures by 0.03 A. Peak 8440 from nnoeabs.peaks (1.40, 7.07, 117.96 ppm; 6.59 A): 2 out of 4 assignments used, quality = 0.94: HB2 LEU 69 + H MET 68 OK 87 87 100 100 4.5-5.9 4.0/6677=99, 3.2/8441=96...(14) HB2 ARG 35 + H MET 68 OK 55 100 60 91 5.2-8.4 3.0/9801=76, 11167=34...(5) HG LEU 116 - H MET 68 far 0 100 0 - 7.8-9.3 HB3 LEU 39 - H MET 68 far 0 71 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 8441 from nnoeabs.peaks (1.17, 7.07, 117.96 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 69 + H MET 68 OK 94 99 95 100 4.8-5.8 6694/6677=72...(19) QD1 LEU 26 - H MET 68 far 10 100 10 - 4.9-6.2 HB2 LEU 72 - H MET 68 far 0 99 0 - 8.4-9.0 HG12 ILE 56 - H MET 68 far 0 65 0 - 8.8-13.4 QG2 THR 92 - H MET 68 far 0 83 0 - 8.9-9.9 HB3 LEU 108 - H MET 68 far 0 96 0 - 9.3-12.0 Violated in 20 structures by 0.39 A. Peak 8442 from nnoeabs.peaks (0.97, 7.07, 117.96 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 29 + H MET 68 OK 93 95 100 98 1.9-4.3 9779/6673=57...(16) QD1 LEU 116 + H MET 68 OK 35 92 40 95 4.9-6.3 10228/8441=46...(13) HG3 ARG 35 - H MET 68 far 9 93 10 - 4.5-8.4 HB2 LEU 39 - H MET 68 far 0 99 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 8443 from nnoeabs.peaks (0.78, 7.07, 117.96 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 95 + H MET 68 OK 100 100 100 100 3.4-4.3 8466/6677=61...(17) QD2 LEU 72 - H MET 68 far 0 83 0 - 5.0-7.3 QD1 LEU 72 - H MET 68 far 0 73 0 - 5.9-8.0 QG2 VAL 73 - H MET 68 far 0 68 0 - 7.2-7.6 QG2 THR 74 - H MET 68 far 0 100 0 - 8.4-8.8 Violated in 5 structures by 0.07 A. Peak 8448 from nnoeabs.peaks (3.05, 8.63, 118.02 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 67 + H LEU 69 OK 99 100 100 99 4.7-5.9 6654/6660=82...(12) HB3 ASP 65 + H LEU 69 OK 98 100 100 99 3.4-4.8 8730/8466=70...(9) HB3 ASP 30 - H LEU 69 far 0 81 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 8466 from nnoeabs.peaks (0.78, 8.63, 118.02 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 95 + H LEU 69 OK 99 100 100 99 2.6-4.2 9930=67, 8443/6677=37...(20) QD2 LEU 72 - H LEU 69 far 0 92 0 - 4.4-6.7 QG2 VAL 73 - H LEU 69 far 0 81 0 - 5.0-5.4 QD1 LEU 72 - H LEU 69 far 0 85 0 - 5.0-7.2 QG2 THR 74 - H LEU 69 far 0 99 0 - 7.2-7.6 QD1 LEU 79 - H LEU 69 far 0 100 0 - 7.9-11.0 QD2 LEU 126 - H LEU 69 far 0 93 0 - 9.9-13.4 Violated in 8 structures by 0.12 A. Peak 8467 from nnoeabs.peaks (0.58, 8.63, 118.02 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 66 + H LEU 69 OK 98 98 100 100 4.5-5.0 8478/2044=69...(11) QG1 VAL 71 - H LEU 69 far 0 100 0 - 6.0-6.3 QD1 ILE 56 - H LEU 69 far 0 96 0 - 8.2-9.9 Violated in 18 structures by 0.23 A. Peak 8481 from nnoeabs.peaks (0.76, 7.49, 118.24 ppm; 4.12 A): 1 out of 8 assignments used, quality = 0.98: QG2 VAL 73 + H TYR 70 OK 98 99 100 100 4.3-4.6 8595/6708=64...(17) QD2 LEU 95 - H TYR 70 poor 19 93 20 - 4.8-6.7 QG2 THR 74 - H TYR 70 far 0 83 0 - 5.0-5.4 QD2 LEU 72 - H TYR 70 far 0 100 0 - 5.4-7.4 QD1 LEU 72 - H TYR 70 far 0 99 0 - 6.5-7.6 QD1 LEU 79 - H TYR 70 far 0 87 0 - 6.6-9.5 QD1 LEU 108 - H TYR 70 far 0 89 0 - 7.4-9.0 QD2 LEU 126 - H TYR 70 far 0 65 0 - 7.5-11.2 Violated in 20 structures by 0.34 A. Peak 8482 from nnoeabs.peaks (0.58, 7.49, 118.24 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 66 + H TYR 70 OK 100 100 100 100 4.3-5.3 9906=67, 9393/9399=66...(14) QG1 VAL 71 - H TYR 70 far 0 100 0 - 5.9-6.0 QD1 ILE 56 - H TYR 70 far 0 83 0 - 8.7-10.8 Violated in 17 structures by 0.35 A. Peak 8483 from nnoeabs.peaks (0.24, 7.49, 118.24 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + H TYR 70 OK 100 100 100 100 4.0-4.3 8522=100, 2092/6722=78...(18) Violated in 12 structures by 0.02 A. Peak 8488 from nnoeabs.peaks (6.93, 7.49, 118.24 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + H TYR 70 OK 100 100 100 100 4.0-4.7 8457/6708=85...(12) Violated in 0 structures by 0.00 A. Peak 8489 from nnoeabs.peaks (6.79, 7.49, 118.24 ppm; 5.62 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 112 + H TYR 70 OK 99 99 100 100 2.9-3.5 2.2/8488=81, 8492/2.9=73...(13) H LYS 76 - H TYR 70 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 8490 from nnoeabs.peaks (6.27, 7.49, 118.24 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 38 + H TYR 70 OK 97 100 100 97 3.3-5.1 8396/6700=67...(7) QE TYR 119 - H TYR 70 far 0 60 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 8493 from nnoeabs.peaks (0.77, 8.30, 122.72 ppm; 3.85 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 72 + H VAL 71 OK 95 100 95 100 3.9-5.6 8516/2092=68...(24) QG2 THR 74 + H VAL 71 OK 59 87 70 97 4.6-4.8 8480/3.6=35, 8496/2.9=33...(18) QG2 VAL 73 - H VAL 71 far 10 97 10 - 4.7-5.2 QD2 LEU 95 - H VAL 71 far 0 96 0 - 5.0-6.8 QD1 LEU 72 - H VAL 71 far 0 99 0 - 5.5-6.0 QD1 LEU 79 - H VAL 71 far 0 90 0 - 7.7-10.6 QD2 LEU 126 - H VAL 71 far 0 71 0 - 7.7-10.5 QD1 LEU 108 - H VAL 71 far 0 85 0 - 8.1-9.8 Violated in 11 structures by 0.07 A. Peak 8494 from nnoeabs.peaks (0.99, 8.30, 122.72 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.54: QD1 LEU 116 + H VAL 71 OK 54 100 55 99 4.2-5.7 9399/6722=53...(12) QD2 LEU 116 - H VAL 71 far 4 83 5 - 4.9-7.0 QD1 LEU 29 - H VAL 71 far 0 65 0 - 6.0-8.4 QD2 LEU 69 - H VAL 71 far 0 81 0 - 6.1-6.4 HG3 ARG 35 - H VAL 71 far 0 63 0 - 7.8-11.0 Violated in 20 structures by 0.85 A. Peak 8495 from nnoeabs.peaks (1.80, 8.30, 122.72 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.88: HB3 LEU 72 + H VAL 71 OK 88 99 90 100 4.5-4.8 3.4/6732=59...(25) HG LEU 72 - H VAL 71 far 5 90 5 - 4.7-7.0 HB3 MET 68 - H VAL 71 far 0 76 0 - 5.4-5.6 HG LEU 39 - H VAL 71 far 0 63 0 - 7.8-9.3 HB2 ARG 124 - H VAL 71 far 0 100 0 - 8.9-12.9 HD3 LYS 34 - H VAL 71 far 0 99 0 - 9.4-13.9 Violated in 20 structures by 0.82 A. Peak 8526 from nnoeabs.peaks (6.80, 8.30, 122.72 ppm; 5.78 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 67 + H VAL 71 OK 87 87 100 100 4.2-5.2 8524/2092=96...(8) QE TYR 112 + H VAL 71 OK 83 83 100 100 4.4-4.8 9397/8494=81...(9) H LYS 76 - H VAL 71 far 0 96 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 8530 from nnoeabs.peaks (0.33, 8.57, 117.31 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + H LEU 72 OK 100 100 100 100 4.3-4.6 9002=91, 8542/2141=80...(29) QD2 LEU 42 + H ASP 40 OK 21 51 60 69 5.2-6.3 5.1/6305=36...(5) QD2 LEU 42 - H LEU 72 far 0 85 0 - 9.0-10.2 HG2 LYS 123 - H ASP 40 far 0 60 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 8531 from nnoeabs.peaks (0.94, 8.57, 117.31 ppm; 4.75 A): 1 out of 9 assignments used, quality = 0.97: QG2 ILE 91 + H LEU 72 OK 97 97 100 100 3.4-3.8 8580/3.0=72...(39) HG3 ARG 35 - H ASP 40 far 2 43 5 - 5.5-8.6 QD2 LEU 29 - H ASP 40 far 0 46 0 - 6.5-10.0 QD1 LEU 29 - H ASP 40 far 0 41 0 - 6.5-9.4 QD1 LEU 29 - H LEU 72 far 0 71 0 - 7.2-9.2 QD2 LEU 29 - H LEU 72 far 0 78 0 - 8.4-11.7 HB2 LEU 108 - H LEU 72 far 0 99 0 - 8.6-11.0 QG2 VAL 63 - H ASP 40 far 0 63 0 - 9.2-10.8 HG3 ARG 35 - H LEU 72 far 0 73 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 8533 from nnoeabs.peaks (2.14, 8.57, 117.31 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.96: HB VAL 73 + H LEU 72 OK 83 83 100 100 4.6-4.9 2.1/9925=93, ~2179=65...(24) HB2 GLU 75 + H LEU 72 OK 74 87 85 100 4.1-6.3 2113/2.9=73, ~2216=67...(26) HG LEU 29 - H ASP 40 far 0 53 0 - 8.2-11.6 HG LEU 29 - H LEU 72 far 0 87 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 8547 from nnoeabs.peaks (6.81, 8.00, 116.53 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.94: H LYS 76 + H VAL 73 OK 84 85 100 99 4.7-5.0 6805/6788=50...(10) QE TYR 112 + H VAL 73 OK 60 65 100 92 3.7-4.7 8552/6766=42...(12) QD PHE 67 - H VAL 73 far 0 97 0 - 7.5-8.5 HZ2 TRP 88 - H VAL 73 far 0 93 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 8548 from nnoeabs.peaks (6.90, 8.00, 116.53 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 8572 from nnoeabs.peaks (4.17, 8.00, 116.53 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: HG1 THR 74 + H VAL 73 OK 100 100 100 100 3.7-4.4 8610/3.2=79...(17) HA TRP 88 - H VAL 73 far 0 100 0 - 6.6-7.8 HA LYS 76 - H VAL 73 far 0 87 0 - 7.2-7.7 HA PHE 67 - H VAL 73 far 0 73 0 - 7.8-8.3 HA GLU 120 - H VAL 73 far 0 99 0 - 8.9-10.6 Violated in 14 structures by 0.12 A. Peak 8577 from nnoeabs.peaks (0.33, 8.00, 116.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + H VAL 73 OK 100 100 100 100 2.6-3.7 8996=97, 8593/2179=68...(25) QD2 LEU 42 - H VAL 73 far 0 87 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 8578 from nnoeabs.peaks (0.44, 8.00, 116.53 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.89: QG2 VAL 82 + H VAL 73 OK 89 89 100 100 3.9-4.4 8594/2179=83, 10001=83...(17) Violated in 0 structures by 0.00 A. Peak 8579 from nnoeabs.peaks (0.61, 8.00, 116.53 ppm; 4.88 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 126 - H VAL 73 far 0 76 0 - 6.3-7.8 QD2 LEU 79 - H VAL 73 far 0 100 0 - 7.4-8.4 QD2 LEU 64 - H VAL 73 far 0 89 0 - 8.2-9.1 QD1 LEU 132 - H VAL 73 far 0 65 0 - 9.4-10.8 Violated in 20 structures by 1.29 A. Peak 8580 from nnoeabs.peaks (0.95, 8.00, 116.53 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.83: QG2 ILE 91 + H VAL 73 OK 83 83 100 100 2.2-3.3 3.3/8577=62, 3.2/8581=50...(27) HB2 LEU 108 - H VAL 73 far 0 87 0 - 7.0-9.2 QD1 LEU 29 - H VAL 73 far 0 92 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 8581 from nnoeabs.peaks (1.05, 8.00, 116.53 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.80: HG13 ILE 91 + H VAL 73 OK 80 100 80 100 4.3-5.9 2.1/8577=90, 3.2/8580=69...(19) HB2 LEU 116 - H VAL 73 far 0 98 0 - 7.4-9.3 Violated in 16 structures by 0.41 A. Peak 8601 from nnoeabs.peaks (0.60, 8.22, 110.83 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.76: QG1 VAL 71 + H THR 74 OK 76 76 100 100 4.9-5.1 3.2/6772=75, 2.1/8602=73...(12) QD2 LEU 79 - H THR 74 far 0 93 0 - 6.8-7.8 QD1 LEU 66 - H THR 74 far 0 60 0 - 8.8-9.9 QD1 LEU 132 - H THR 74 far 0 87 0 - 9.1-10.5 QD2 LEU 64 - H THR 74 far 0 68 0 - 10.0-10.5 Violated in 20 structures by 0.39 A. Peak 8602 from nnoeabs.peaks (0.22, 8.22, 110.83 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 71 + H THR 74 OK 92 92 100 100 5.2-5.5 3.2/6772=76, 2.1/8601=76...(10) Violated in 20 structures by 0.72 A. Peak 8610 from nnoeabs.peaks (4.17, 8.22, 110.83 ppm; 2.86 A): 1 out of 7 assignments used, quality = 0.97: * HG1 THR 74 + H THR 74 OK 97 100 100 97 1.9-2.1 3.0/2196=40...(21) HA LYS 76 - H THR 74 far 0 83 0 - 6.9-7.1 HA GLU 120 - H THR 74 far 0 98 0 - 7.1-8.5 HA LEU 126 - H THR 74 far 0 76 0 - 7.9-10.5 HA PHE 67 - H THR 74 far 0 78 0 - 8.4-8.7 HA TRP 88 - H THR 74 far 0 100 0 - 8.8-9.4 HA CYS 121 - H THR 74 far 0 93 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 8622 from nnoeabs.peaks (7.38, 8.41, 125.14 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.88: H GLY 77 + H GLU 75 OK 88 89 100 99 3.8-4.0 6822/6799=67...(13) Violated in 0 structures by 0.00 A. Peak 8623 from nnoeabs.peaks (0.60, 8.41, 125.14 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.82: QG1 VAL 71 + H GLU 75 OK 82 83 100 99 3.9-4.3 3.2/6786=53...(14) QD2 LEU 79 - H GLU 75 far 0 89 0 - 8.6-9.6 Violated in 19 structures by 0.20 A. Peak 8625 from nnoeabs.peaks (1.17, 8.41, 125.14 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 76 + H GLU 75 OK 100 100 100 100 3.8-5.3 6814/6799=91...(13) HB2 LEU 72 + H GLU 75 OK 100 100 100 100 4.9-5.8 3.0/6787=87...(12) QD1 LEU 69 - H GLU 75 far 0 100 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 8626 from nnoeabs.peaks (1.52, 8.41, 125.14 ppm; 4.69 A): 2 out of 3 assignments used, quality = 0.81: HG3 LYS 76 + H GLU 75 OK 68 97 70 99 5.0-6.4 2284/6799=77...(10) HD2 LYS 76 + H GLU 75 OK 41 93 45 97 4.7-7.0 2295/6799=66...(6) HG3 LYS 85 - H GLU 75 far 0 100 0 - 9.4-10.9 Violated in 17 structures by 0.23 A. Peak 8627 from nnoeabs.peaks (1.85, 8.41, 125.14 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.94: HB3 LYS 76 + H GLU 75 OK 94 97 100 98 4.7-5.2 6813/6799=75...(9) HB3 LEU 126 - H GLU 75 far 0 99 0 - 6.8-8.9 HG LEU 69 - H GLU 75 far 0 95 0 - 8.5-9.0 HB3 MET 68 - H GLU 75 far 0 76 0 - 10.0-10.3 Violated in 20 structures by 0.46 A. Peak 8628 from nnoeabs.peaks (4.18, 8.41, 125.14 ppm; 3.31 A): 1 out of 5 assignments used, quality = 0.97: HG1 THR 74 + H GLU 75 OK 97 98 100 99 2.1-2.8 8610/6790=55...(15) HA LYS 76 - H GLU 75 far 0 65 0 - 5.1-5.3 HA GLU 120 - H GLU 75 far 0 90 0 - 9.0-10.4 HA TRP 88 - H GLU 75 far 0 98 0 - 9.2-10.1 HA PHE 67 - H GLU 75 far 0 92 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8648 from nnoeabs.peaks (0.74, 6.79, 115.56 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.67: QD1 LEU 72 + H LYS 76 OK 67 92 75 97 4.3-7.0 8637/6808=53...(11) QG2 VAL 73 - H LYS 76 far 0 95 0 - 5.3-5.5 QD2 LEU 72 - H LYS 76 far 0 85 0 - 5.3-6.5 QD1 LEU 108 - H LYS 76 far 0 100 0 - 9.2-10.6 QD2 LEU 108 - H LYS 76 far 0 96 0 - 9.3-11.4 Violated in 20 structures by 0.87 A. Peak 8649 from nnoeabs.peaks (0.41, 6.79, 115.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 82 + H LYS 76 OK 97 97 100 100 3.4-4.2 8823=95, 8821/3.0=62...(24) Violated in 1 structures by 0.00 A. Peak 8650 from nnoeabs.peaks (0.34, 6.79, 115.56 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + H LYS 76 OK 93 93 100 100 3.6-4.5 8994=90, 8582/6802=67...(22) Violated in 0 structures by 0.00 A. Peak 8651 from nnoeabs.peaks (0.14, 6.79, 115.56 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8669 from nnoeabs.peaks (6.80, 8.34, 110.56 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.93: H LYS 76 + H GLY 78 OK 93 96 100 98 3.4-3.9 11722=70, 6820/6834=66...(6) QE TYR 112 - H GLY 78 far 0 83 0 - 6.5-7.4 HZ2 TRP 88 - H GLY 78 far 0 81 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8670 from nnoeabs.peaks (6.93, 8.82, 121.54 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 112 - H LEU 79 far 10 100 10 - 5.2-6.4 Violated in 20 structures by 1.48 A. Peak 8671 from nnoeabs.peaks (6.83, 8.82, 121.54 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: HZ2 TRP 88 - H LEU 79 far 0 100 0 - 6.6-7.6 Violated in 20 structures by 2.12 A. Peak 8672 from nnoeabs.peaks (0.78, 7.36, 102.81 ppm; 4.28 A): 2 out of 7 assignments used, quality = 0.83: QG2 THR 74 + H GLY 77 OK 78 99 80 99 5.0-5.3 3.2/8681=68, 2.1/8682=60...(12) QD2 LEU 126 + H GLY 77 OK 23 93 25 97 3.8-6.8 2.1/8673=65, ~10258=36...(13) QG2 VAL 73 - H GLY 77 far 0 81 0 - 6.0-6.3 QD1 LEU 72 - H GLY 77 far 0 85 0 - 6.4-8.9 QD1 LEU 79 - H GLY 77 far 0 100 0 - 7.4-8.5 QD2 LEU 72 - H GLY 77 far 0 92 0 - 7.4-8.4 QG1 VAL 80 - H GLY 77 far 0 83 0 - 7.9-8.9 Violated in 16 structures by 0.42 A. Peak 8673 from nnoeabs.peaks (0.65, 7.36, 102.81 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 126 + H GLY 77 OK 95 96 100 100 3.4-4.9 8701/6834=77...(11) QD1 ILE 83 - H GLY 77 far 0 71 0 - 8.0-8.9 Violated in 9 structures by 0.08 A. Peak 8674 from nnoeabs.peaks (0.41, 7.36, 102.81 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 82 + H GLY 77 OK 90 90 100 100 3.5-4.3 8649/6822=89...(20) Violated in 0 structures by 0.00 A. Peak 8675 from nnoeabs.peaks (0.11, 7.36, 102.81 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + H GLY 77 OK 100 100 100 100 4.5-4.8 8561/6834=91...(13) Violated in 0 structures by 0.00 A. Peak 8676 from nnoeabs.peaks (1.97, 7.36, 102.81 ppm; 5.70 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 75 + H GLY 77 OK 100 100 100 100 5.2-5.8 6808/6822=98...(7) HB3 ARG 124 - H GLY 77 far 0 100 0 - 8.2-9.7 Violated in 5 structures by 0.01 A. Peak 8677 from nnoeabs.peaks (1.74, 7.36, 102.81 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.99: HB2 GLU 81 + H GLY 77 OK 90 100 90 100 4.2-5.9 ~8768=39, ~8773=39...(33) HB3 GLU 81 + H GLY 77 OK 89 93 95 100 3.8-6.1 ~8768=39, ~8773=39...(33) Violated in 1 structures by 0.03 A. Peak 8678 from nnoeabs.peaks (2.15, 7.36, 102.81 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.93: HG2 GLU 81 + H GLY 77 OK 83 97 85 100 3.5-6.7 8768/3.0=80, 8769/3.0=75...(22) HB2 GLU 75 + H GLY 77 OK 60 60 100 100 5.2-5.6 3.0/8683=82, 4.4/6822=74...(8) Violated in 3 structures by 0.04 A. Peak 8679 from nnoeabs.peaks (2.28, 7.36, 102.81 ppm; 5.68 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 75 + H GLY 77 OK 95 95 100 100 4.8-5.2 2206/8683=87...(16) HG3 GLU 81 + H GLY 77 OK 92 97 95 100 4.2-6.6 8773/3.0=90, 8771/3.0=88...(22) HG2 GLU 120 - H GLY 77 far 0 76 0 - 7.2-10.7 HG2 GLU 90 - H GLY 77 far 0 100 0 - 8.5-11.2 HG3 GLU 90 - H GLY 77 far 0 85 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 8681 from nnoeabs.peaks (3.40, 7.36, 102.81 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA THR 74 + H GLY 77 OK 99 100 100 99 3.1-3.5 8559=66, 8692/6834=65...(12) Violated in 0 structures by 0.00 A. Peak 8682 from nnoeabs.peaks (3.71, 7.36, 102.81 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.98: HB THR 74 + H GLY 77 OK 98 98 100 100 4.9-5.2 3.0/8681=83, 2.1/8672=67...(8) HA ILE 91 - H GLY 77 far 0 100 0 - 8.6-9.7 Violated in 20 structures by 0.21 A. Peak 8683 from nnoeabs.peaks (3.98, 7.36, 102.81 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.93: HA GLU 75 + H GLY 77 OK 93 100 100 93 3.8-4.3 3.6/6822=64...(6) HB3 SER 127 - H GLY 77 far 0 97 0 - 7.4-11.0 HA LEU 69 - H GLY 77 far 0 83 0 - 9.7-10.4 Violated in 18 structures by 0.17 A. Peak 8691 from nnoeabs.peaks (3.22, 8.34, 110.56 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 124 - H GLY 78 far 0 99 0 - 6.4-10.9 Violated in 20 structures by 3.02 A. Peak 8692 from nnoeabs.peaks (3.40, 8.34, 110.56 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: HA THR 74 + H GLY 78 OK 99 100 100 99 1.9-3.0 8558=71, 8681/6834=42...(17) Violated in 0 structures by 0.00 A. Peak 8693 from nnoeabs.peaks (3.72, 8.34, 110.56 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.99: HB THR 74 + H GLY 78 OK 99 99 100 100 4.0-5.4 3.0/8692=88, 2.1/8700=73...(17) HA ILE 91 - H GLY 78 far 0 81 0 - 9.0-10.2 Violated in 11 structures by 0.10 A. Peak 8694 from nnoeabs.peaks (4.18, 8.34, 110.56 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HG1 THR 74 - H GLY 78 poor 19 96 20 - 5.2-6.2 HA GLU 120 - H GLY 78 far 0 85 0 - 8.0-9.8 HA TRP 88 - H GLY 78 far 0 96 0 - 8.8-10.1 HA CYS 121 - H GLY 78 far 0 100 0 - 9.4-12.0 HA3 GLY 125 - H GLY 78 far 0 63 0 - 9.8-11.5 Violated in 20 structures by 1.05 A. Peak 8697 from nnoeabs.peaks (1.75, 8.34, 110.56 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.98: HB2 GLU 81 + H GLY 78 OK 91 99 100 92 2.5-5.5 9994/3.6=39...(6) HB3 GLU 81 + H GLY 78 OK 74 85 95 92 3.3-6.0 11010/9979=40...(6) HB ILE 83 - H GLY 78 far 0 99 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 8698 from nnoeabs.peaks (1.49, 8.34, 110.56 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.34: HG LEU 126 + H GLY 78 OK 34 68 50 100 3.0-7.3 2.1/8701=99, ~10253=68...(22) Violated in 14 structures by 0.84 A. Peak 8700 from nnoeabs.peaks (0.78, 8.34, 110.56 ppm; 3.58 A): 2 out of 7 assignments used, quality = 0.84: QG2 THR 74 + H GLY 78 OK 79 99 80 99 3.9-4.6 3.2/8692=57, 8705/3.0=43...(17) QD2 LEU 126 + H GLY 78 OK 23 93 25 100 2.9-6.4 2.1/8701=62, 2.1/8698=31...(24) QG2 VAL 73 - H GLY 78 far 0 81 0 - 5.3-5.8 QD1 LEU 79 - H GLY 78 far 0 100 0 - 6.2-7.2 QD1 LEU 72 - H GLY 78 far 0 85 0 - 7.1-9.1 QG1 VAL 80 - H GLY 78 far 0 83 0 - 7.2-7.7 QD2 LEU 72 - H GLY 78 far 0 92 0 - 8.1-8.7 Violated in 17 structures by 0.47 A. Peak 8701 from nnoeabs.peaks (0.65, 8.34, 110.56 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 126 + H GLY 78 OK 87 87 100 100 2.9-4.3 9497=60, 10253/3.0=52...(22) QD1 ILE 83 - H GLY 78 far 0 85 0 - 6.7-7.8 Violated in 11 structures by 0.08 A. Peak 8702 from nnoeabs.peaks (0.44, 8.34, 110.56 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.86: QG2 VAL 82 + H GLY 78 OK 86 89 100 97 3.1-4.1 9979=74, 8585/8561=57...(9) Violated in 0 structures by 0.00 A. Peak 8703 from nnoeabs.peaks (0.12, 8.34, 110.56 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + H GLY 78 OK 98 98 100 100 3.3-3.7 8561=94, 8570/3.0=64...(14) Violated in 0 structures by 0.00 A. Peak 8713 from nnoeabs.peaks (0.12, 8.82, 121.54 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + H LEU 79 OK 98 98 100 100 2.4-2.8 8562=89, 8715/2.8=51...(12) Violated in 0 structures by 0.00 A. Peak 8775 from nnoeabs.peaks (0.67, 7.33, 120.34 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + H GLU 81 OK 99 99 100 100 3.9-4.8 8742/3.6=88...(12) QD1 LEU 126 - H GLU 81 lone 7 60 80 14 4.9-6.8 10249/9920=8, ~6857=2...(4) Violated in 0 structures by 0.00 A. Peak 8776 from nnoeabs.peaks (0.42, 7.33, 120.34 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + H GLU 81 OK 100 100 100 100 4.2-4.8 6896/6881=80, 9977=58...(20) QD2 LEU 132 - H GLU 81 far 0 73 0 - 6.9-7.4 Violated in 20 structures by 0.20 A. Peak 8777 from nnoeabs.peaks (1.35, 7.33, 120.34 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.73: HB VAL 82 + H GLU 81 OK 73 73 100 100 4.5-5.0 2.1/8776=89, 4.0/6881=78...(17) HG2 LYS 85 - H GLU 81 far 4 71 5 - 5.8-6.3 HG LEU 132 - H GLU 81 far 0 57 0 - 8.6-9.2 HD3 LYS 76 - H GLU 81 far 0 100 0 - 9.0-11.0 Violated in 3 structures by 0.01 A. Peak 8778 from nnoeabs.peaks (1.57, 7.33, 120.34 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.73: HB3 LEU 79 + H GLU 81 OK 73 85 90 96 4.5-5.9 ~8792=32, 3.0/6870=31...(16) HB2 LEU 79 - H GLU 81 poor 13 65 20 - 4.6-6.1 HB2 LEU 126 - H GLU 81 lone 1 100 20 7 5.0-8.6 3.1/8775=3, 6858/3.5=2 HD3 LYS 85 - H GLU 81 far 0 99 0 - 5.7-8.2 HD2 LYS 85 - H GLU 81 far 0 100 0 - 6.0-8.2 HG3 ARG 109 - H GLU 81 far 0 97 0 - 7.6-11.4 HG2 ARG 109 - H GLU 81 far 0 99 0 - 8.5-9.9 Violated in 18 structures by 0.28 A. Peak 8792 from nnoeabs.peaks (0.75, 7.63, 118.66 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.20: QD1 LEU 79 + H VAL 82 OK 20 65 35 89 4.3-5.4 4.0/2363=33...(12) QG2 VAL 73 - H VAL 82 far 0 100 0 - 4.6-5.4 QG2 THR 74 - H VAL 82 far 0 60 0 - 6.5-7.0 QD1 ILE 136 - H VAL 82 far 0 100 0 - 7.4-9.5 QD1 LEU 108 - H VAL 82 far 0 99 0 - 8.2-9.9 QD1 LEU 72 - H VAL 82 far 0 100 0 - 8.6-9.5 QD2 LEU 108 - H VAL 82 far 0 73 0 - 9.0-11.3 QD2 LEU 72 - H VAL 82 far 0 99 0 - 9.3-10.2 Violated in 20 structures by 1.00 A. Peak 8793 from nnoeabs.peaks (0.13, 7.63, 118.66 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 73 + H VAL 82 OK 83 83 100 100 3.3-4.0 8585/6896=60...(19) Violated in 0 structures by 0.00 A. Peak 8817 from nnoeabs.peaks (1.25, 7.63, 118.66 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 87 - H VAL 82 far 0 89 0 - 5.8-8.6 HB2 LEU 132 - H VAL 82 far 0 97 0 - 8.0-8.6 Violated in 20 structures by 2.00 A. Peak 8841 from nnoeabs.peaks (4.25, 6.64, 110.66 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 135 + HD21 ASN 84 OK 99 99 100 100 3.0-5.3 2.1/8848=95, 10445=79...(7) HA LYS 85 - HD21 ASN 84 far 0 57 0 - 7.8-7.9 HA SER 138 - HD21 ASN 84 far 0 97 0 - 8.0-10.4 HA3 GLY 78 - HD21 ASN 84 far 0 68 0 - 8.4-10.5 Violated in 2 structures by 0.04 A. Peak 8842 from nnoeabs.peaks (4.04, 6.64, 110.66 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.88: HA GLU 81 + HD21 ASN 84 OK 88 89 100 100 3.4-5.1 8844/1.7=77, 10771=63...(7) Violated in 13 structures by 0.23 A. Peak 8843 from nnoeabs.peaks (4.26, 7.43, 110.66 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 135 + HD22 ASN 84 OK 95 100 95 100 4.3-6.3 2.1/8845=99, 8841/1.7=93...(7) HA3 GLY 78 - HD22 ASN 84 far 0 83 0 - 7.4-9.4 HA SER 138 - HD22 ASN 84 far 0 100 0 - 9.3-11.3 Violated in 6 structures by 0.14 A. Peak 8844 from nnoeabs.peaks (4.04, 7.43, 110.66 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.88: HA GLU 81 + HD22 ASN 84 OK 88 89 100 99 2.0-3.4 8842/1.7=77...(7) Violated in 0 structures by 0.00 A. Peak 8845 from nnoeabs.peaks (1.53, 7.43, 110.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 135 + HD22 ASN 84 OK 100 100 100 100 2.9-4.2 8848/1.7=78, 9658=60...(11) HG3 LYS 85 - HD22 ASN 84 far 0 99 0 - 5.0-7.6 HB3 LEU 79 - HD22 ASN 84 far 0 76 0 - 7.9-9.6 HG3 LYS 76 - HD22 ASN 84 far 0 100 0 - 9.8-11.8 Violated in 4 structures by 0.06 A. Peak 8846 from nnoeabs.peaks (1.34, 7.43, 110.66 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.62: HG2 LYS 85 + HD22 ASN 84 OK 62 87 100 72 4.7-5.8 2604/10030=56...(3) Violated in 2 structures by 0.04 A. Peak 8847 from nnoeabs.peaks (0.82, 7.43, 110.66 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.74: QG1 VAL 80 + HD22 ASN 84 OK 74 81 100 92 2.0-2.5 8849/1.7=62, 8766=36...(8) QD2 LEU 126 - HD22 ASN 84 far 0 65 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 8848 from nnoeabs.peaks (1.52, 6.64, 110.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 135 + HD21 ASN 84 OK 100 100 100 100 2.1-3.4 9659=80, 8845/1.7=65...(9) HG3 LYS 85 - HD21 ASN 84 far 0 100 0 - 6.6-9.1 HB3 LEU 79 - HD21 ASN 84 far 0 60 0 - 8.2-10.1 Violated in 1 structures by 0.00 A. Peak 8849 from nnoeabs.peaks (0.82, 6.64, 110.66 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.66: QG1 VAL 80 + HD21 ASN 84 OK 66 68 100 97 1.8-2.7 8847/1.7=76, 8765=55...(9) Violated in 0 structures by 0.00 A. Peak 8856 from nnoeabs.peaks (1.54, 8.89, 119.41 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 135 + H ASN 84 OK 92 92 100 100 2.7-3.6 9998/6925=67, 10452=60...(15) HG3 LYS 85 + H ASN 84 OK 82 87 95 99 4.1-5.7 1.8/6926=69, 6962/3.1=48...(18) HD2 LYS 85 - H ASN 84 far 0 60 0 - 5.2-6.8 HG2 ARG 109 - H ASN 84 far 0 71 0 - 6.6-8.3 HB3 LEU 79 - H ASN 84 far 0 96 0 - 7.0-8.2 HG3 LYS 76 - H ASN 84 far 0 97 0 - 8.3-10.0 HD2 LYS 76 - H ASN 84 far 0 99 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 8857 from nnoeabs.peaks (0.41, 8.89, 119.41 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 82 + H ASN 84 OK 93 93 100 100 5.3-5.6 3.2/6920=76, 2496/3.2=72...(19) QD2 LEU 132 - H ASN 84 far 0 97 0 - 8.0-8.7 Violated in 20 structures by 0.33 A. Peak 8859 from nnoeabs.peaks (1.79, 7.43, 110.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.71: HB VAL 80 + HD22 ASN 84 OK 71 71 100 100 3.9-4.8 2.1/8847=100, ~8765=100...(4) HD3 LYS 86 - HD22 ASN 84 far 0 99 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 8863 from nnoeabs.peaks (2.17, 8.56, 116.66 ppm; 6.31 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 86 + H LYS 85 OK 100 100 100 100 5.6-6.3 4.0/6967=99, 3.0/8867=96...(8) HG2 PRO 129 - H CYS 121 poor 18 37 50 - 5.8-9.4 HG LEU 29 - H ASP 40 far 0 67 0 - 8.2-11.6 HB2 MET 113 - H CYS 121 far 0 27 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 8865 from nnoeabs.peaks (8.13, 8.56, 116.66 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.97: H LEU 87 + H LYS 85 OK 97 97 100 100 3.7-4.1 8908=81, 6988/6967=74...(13) H HIS 14 - H ASP 40 far 0 78 0 - 9.3-26.4 H SER 138 - H LYS 85 far 0 92 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8866 from nnoeabs.peaks (8.89, 7.55, 117.50 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H ASN 84 + H LYS 86 OK 100 100 100 100 3.5-3.8 3.1/6967=87, 2.9/8839=70...(9) Violated in 0 structures by 0.00 A. Peak 8868 from nnoeabs.peaks (1.25, 7.55, 117.50 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 87 - H LYS 86 far 0 81 0 - 5.9-6.3 QB ALA 104 - H LYS 86 far 0 65 0 - 9.9-11.3 Violated in 20 structures by 1.33 A. Peak 8869 from nnoeabs.peaks (0.86, 7.55, 117.50 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 83 + H LYS 86 OK 100 100 100 100 4.0-4.9 3.2/10048=95...(9) QG2 ILE 136 - H LYS 86 far 0 68 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 8870 from nnoeabs.peaks (0.71, 7.55, 117.50 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.92: QD2 LEU 87 + H LYS 86 OK 80 100 80 100 3.6-6.2 2801/6988=60...(19) QD1 LEU 87 + H LYS 86 OK 60 100 60 100 3.8-5.7 2809/6988=52...(20) QD2 LEU 108 - H LYS 86 far 0 87 0 - 9.9-11.8 Violated in 14 structures by 0.08 A. Peak 8871 from nnoeabs.peaks (-1.12, 7.55, 117.50 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + H LYS 86 OK 100 100 100 100 3.9-4.3 8877/6988=75...(14) Violated in 0 structures by 0.00 A. Peak 8872 from nnoeabs.peaks (2.78, 7.55, 117.50 ppm; 6.15 A): 1 out of 4 assignments used, quality = 1.00: HB3 ASN 84 + H LYS 86 OK 100 100 100 100 4.6-5.3 3.0/8839=98, 4.7/6967=93...(8) HB3 ASN 139 - H LYS 86 far 7 71 10 - 6.7-8.5 HE3 LYS 76 - H LYS 86 far 0 89 0 - 7.4-10.4 HE2 LYS 76 - H LYS 86 far 0 81 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 8876 from nnoeabs.peaks (0.42, 8.12, 116.88 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + H LEU 87 OK 100 100 100 100 3.7-4.7 8831=97, 2.1/8877=85...(15) Violated in 13 structures by 0.20 A. Peak 8877 from nnoeabs.peaks (-1.12, 8.12, 116.88 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + H LEU 87 OK 99 99 100 100 2.3-3.4 8829=75, 2.1/6994=53...(20) Violated in 2 structures by 0.01 A. Peak 8884 from nnoeabs.peaks (0.39, 7.54, 118.45 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8885 from nnoeabs.peaks (-1.10, 7.54, 118.45 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.88: QG1 VAL 82 + H TRP 88 OK 88 89 100 100 2.2-3.3 8877/7008=50...(22) QG1 VAL 82 - H LEU 95 far 0 54 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 8887 from nnoeabs.peaks (3.00, 8.12, 116.88 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.80: HA VAL 82 + H LEU 87 OK 80 81 100 100 2.1-4.0 2.4/8877=73, 3.0/6994=54...(19) Violated in 1 structures by 0.02 A. Peak 8905 from nnoeabs.peaks (4.21, 8.12, 116.88 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.87: HA LYS 85 + H LEU 87 OK 87 87 100 100 4.1-5.1 2.9/6996=100...(11) Violated in 0 structures by 0.00 A. Peak 8908 from nnoeabs.peaks (8.57, 8.12, 116.88 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.97: H LYS 85 + H LEU 87 OK 97 97 100 100 3.7-4.1 8865=91, 6967/6988=80...(13) Violated in 0 structures by 0.00 A. Peak 8912 from nnoeabs.peaks (7.91, 9.54, 128.00 ppm; 5.21 A): 2 out of 3 assignments used, quality = 0.96: H ILE 83 + HE1 TRP 88 OK 95 95 100 100 3.9-4.5 2.9/8914=95, 10025=83...(15) HD22 ASN 139 + HE1 TRP 88 OK 27 89 40 75 5.3-6.9 9737/8836=38...(6) H ASN 139 - HE1 TRP 88 far 0 93 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 8913 from nnoeabs.peaks (4.78, 9.54, 128.00 ppm; 5.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 8914 from nnoeabs.peaks (3.67, 9.54, 128.00 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 83 + HE1 TRP 88 OK 100 100 100 100 1.9-2.9 8832=81, 2515/8923=48...(22) Violated in 0 structures by 0.00 A. Peak 8915 from nnoeabs.peaks (3.95, 9.54, 128.00 ppm; 5.85 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 106 + HE1 TRP 88 OK 97 98 100 98 4.4-5.9 9232/10215=68...(8) HA LYS 86 + HE1 TRP 88 OK 88 89 100 99 3.9-5.2 10011/8914=89...(10) Violated in 0 structures by 0.00 A. Peak 8916 from nnoeabs.peaks (3.31, 9.54, 128.00 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + HE1 TRP 88 OK 96 100 100 97 4.7-5.2 9211/8922=56, 5.3=55...(15) HD3 ARG 109 + HE1 TRP 88 OK 80 100 80 100 2.8-6.1 10030/8924=56...(23) Violated in 7 structures by 0.09 A. Peak 8917 from nnoeabs.peaks (3.09, 9.54, 128.00 ppm; 4.29 A): 3 out of 5 assignments used, quality = 0.91: HB3 TRP 88 + HE1 TRP 88 OK 73 81 100 90 4.7-5.2 5.3=54, 1.8/8916=42...(7) HD2 ARG 109 + HE1 TRP 88 OK 49 71 70 98 4.2-5.8 3.0/8920=38, 1.8/8916=34...(18) HA ALA 105 + HE1 TRP 88 OK 36 81 45 100 4.5-6.3 2.1/8922=78, ~9210=53...(15) HE2 LYS 86 - HE1 TRP 88 far 0 73 0 - 6.8-8.8 HE3 LYS 86 - HE1 TRP 88 far 0 71 0 - 7.8-9.3 Violated in 2 structures by 0.01 A. Peak 8918 from nnoeabs.peaks (1.93, 9.54, 128.00 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.83: HG13 ILE 83 + HE1 TRP 88 OK 83 83 100 100 1.9-3.0 1.8/8921=84, 2.1/8924=76...(25) HB2 LYS 86 - HE1 TRP 88 far 0 87 0 - 6.2-7.7 HB ILE 136 - HE1 TRP 88 far 0 78 0 - 7.2-9.3 HB2 ARG 140 - HE1 TRP 88 far 0 99 0 - 8.7-11.5 HB2 ARG 89 - HE1 TRP 88 far 0 100 0 - 9.3-10.2 HB3 LEU 69 - HE1 TRP 88 far 0 60 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 8919 from nnoeabs.peaks (1.75, 9.54, 128.00 ppm; 4.50 A): 2 out of 6 assignments used, quality = 1.00: HB ILE 83 + HE1 TRP 88 OK 100 100 100 100 3.9-4.5 2.1/8923=89, 3.0/8914=81...(24) HB3 ARG 109 + HE1 TRP 88 OK 60 60 100 100 2.6-5.0 3.0/10531=50...(26) HG3 ARG 140 - HE1 TRP 88 far 0 97 0 - 8.3-10.1 HG3 ARG 89 - HE1 TRP 88 far 0 68 0 - 8.3-11.5 HB3 GLU 81 - HE1 TRP 88 far 0 73 0 - 8.5-9.7 HB2 GLU 81 - HE1 TRP 88 far 0 96 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 8920 from nnoeabs.peaks (1.55, 9.54, 128.00 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.96: HG2 ARG 109 + HE1 TRP 88 OK 93 93 100 100 1.9-4.5 9861/8921=57...(30) QB ALA 135 + HE1 TRP 88 OK 48 68 75 94 4.9-5.9 9998/8923=62...(10) HB3 LEU 79 - HE1 TRP 88 far 0 100 0 - 5.7-8.7 HG3 LYS 85 - HE1 TRP 88 far 0 60 0 - 7.3-8.8 HD3 LYS 85 - HE1 TRP 88 far 0 68 0 - 8.5-11.5 HG3 LYS 76 - HE1 TRP 88 far 0 78 0 - 8.6-11.3 HD2 LYS 85 - HE1 TRP 88 far 0 87 0 - 9.1-11.4 HD2 LYS 76 - HE1 TRP 88 far 0 87 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 8921 from nnoeabs.peaks (1.32, 9.54, 128.00 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.90: HG12 ILE 83 + HE1 TRP 88 OK 90 90 100 100 1.9-3.0 2.1/8924=66, 1.8/8918=64...(20) HG LEU 79 - HE1 TRP 88 far 0 95 0 - 5.7-8.0 HG2 LYS 85 - HE1 TRP 88 far 0 100 0 - 7.2-9.4 HG LEU 87 - HE1 TRP 88 far 0 83 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 8922 from nnoeabs.peaks (1.10, 9.54, 128.00 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.80: QB ALA 105 + HE1 TRP 88 OK 80 95 85 99 3.5-5.3 9210/2.6=75, 10215=67...(13) Violated in 12 structures by 0.28 A. Peak 8923 from nnoeabs.peaks (0.85, 9.54, 128.00 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 83 + HE1 TRP 88 OK 100 100 100 100 2.3-3.5 8836=79, 2515/8914=60...(29) QD1 LEU 64 - HE1 TRP 88 far 0 98 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 8924 from nnoeabs.peaks (0.68, 9.54, 128.00 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: QD1 ILE 83 + HE1 TRP 88 OK 97 97 100 100 3.3-4.0 2.1/8921=71, 2.1/8918=63...(27) QD2 LEU 87 - HE1 TRP 88 far 0 71 0 - 5.1-8.8 QD1 LEU 87 - HE1 TRP 88 far 0 73 0 - 6.7-7.9 Violated in 2 structures by 0.02 A. Peak 8925 from nnoeabs.peaks (-1.11, 9.54, 128.00 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HE1 TRP 88 OK 97 97 100 100 2.6-3.8 8830=66, 8828/2.8=58...(24) Violated in 0 structures by 0.00 A. Peak 8934 from nnoeabs.peaks (1.92, 7.54, 118.45 ppm; 4.45 A): 4 out of 11 assignments used, quality = 0.99: HB2 LYS 86 + H TRP 88 OK 92 98 100 93 4.0-4.8 6992/7008=66...(7) HB2 ARG 89 + H TRP 88 OK 57 99 95 61 4.9-5.4 7032/7024=47...(4) QE MET 68 + H LEU 95 OK 51 53 100 96 4.1-5.3 9072/3159=63...(12) HB3 ARG 89 + H TRP 88 OK 27 71 70 54 4.8-6.4 4.4/7024=42, 3.0/10069=20 HG13 ILE 83 - H TRP 88 far 0 97 0 - 5.7-6.6 HB2 MET 59 - H LEU 95 far 0 66 0 - 7.6-11.2 HB3 LEU 69 - H LEU 95 far 0 49 0 - 8.3-10.0 HB3 ARG 89 - H LEU 95 far 0 41 0 - 8.9-10.8 HB2 GLN 62 - H LEU 95 far 0 68 0 - 9.2-14.0 HB2 ARG 89 - H LEU 95 far 0 65 0 - 9.3-10.6 HB ILE 101 - H LEU 95 far 0 42 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 8953 from nnoeabs.peaks (1.43, 7.75, 117.84 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 91 + H GLU 90 OK 99 99 100 100 3.3-5.1 7057/7048=80...(21) HB2 LYS 76 - H GLU 90 far 0 71 0 - 5.9-7.9 HG3 LYS 93 - H GLU 90 far 0 85 0 - 6.8-8.1 Violated in 2 structures by 0.05 A. Peak 8954 from nnoeabs.peaks (0.72, 7.75, 117.84 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.48: QD2 LEU 87 + H GLU 90 OK 48 97 50 99 3.7-5.1 2802/11690=60, 11404=53...(14) QD1 LEU 87 - H GLU 90 far 10 97 10 - 4.6-6.0 QD1 LEU 108 - H GLU 90 far 0 65 0 - 5.2-6.5 QD2 LEU 108 - H GLU 90 far 0 97 0 - 6.6-9.0 Violated in 15 structures by 0.65 A. Peak 8955 from nnoeabs.peaks (0.33, 7.75, 117.84 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + H GLU 90 OK 97 97 100 100 3.6-4.3 2986/7048=77...(23) Violated in 0 structures by 0.00 A. Peak 8956 from nnoeabs.peaks (3.70, 7.75, 117.84 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 91 + H GLU 90 OK 100 100 100 100 5.1-5.2 2.9/7048=98, 3.6/7044=79...(12) Violated in 0 structures by 0.00 A. Peak 8959 from nnoeabs.peaks (0.77, 7.53, 120.51 ppm; 3.79 A): 1 out of 7 assignments used, quality = 0.32: QD1 LEU 108 + H ILE 91 OK 32 71 45 99 4.3-5.3 9913=90, 9012/7067=42...(15) QD1 LEU 72 - H ILE 91 poor 19 93 20 - 4.2-5.8 QG2 VAL 73 - H ILE 91 far 0 90 0 - 5.0-5.6 QD2 LEU 72 - H ILE 91 far 0 97 0 - 5.1-6.0 QD2 LEU 95 - H ILE 91 far 0 99 0 - 5.3-8.2 QD1 LEU 79 - H ILE 91 far 0 97 0 - 7.7-10.5 QG2 THR 74 - H ILE 91 far 0 96 0 - 9.3-10.0 Violated in 20 structures by 0.89 A. Peak 8960 from nnoeabs.peaks (1.65, 7.53, 120.51 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.83: HG2 ARG 89 + H ILE 91 OK 83 83 100 100 4.5-6.3 3.8/7047=93, ~7035=84...(10) HD3 LYS 93 - H ILE 91 poor 20 100 20 - 6.1-8.9 HB2 LEU 95 - H ILE 91 poor 18 83 25 86 6.2-10.0 9013/7067=35, ~9075=23...(13) HB2 MET 68 - H ILE 91 far 0 90 0 - 8.0-8.9 HB VAL 71 - H ILE 91 far 0 83 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 9000 from nnoeabs.peaks (7.22, 7.53, 120.51 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.73: HE3 TRP 88 + H ILE 91 OK 73 73 100 100 4.0-4.8 8998/2962=67...(14) Violated in 4 structures by 0.02 A. Peak 9004 from nnoeabs.peaks (7.21, 8.67, 113.41 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 88 + H THR 92 OK 97 97 100 100 4.0-4.8 8998/7070=73...(10) Violated in 7 structures by 0.03 A. Peak 9007 from nnoeabs.peaks (5.02, 8.67, 113.41 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HG1 THR 92 + H THR 92 OK 100 100 100 100 1.8-3.4 3.0/7076=64, 2.8/7075=61...(18) Violated in 0 structures by 0.00 A. Peak 9010 from nnoeabs.peaks (5.03, 7.62, 120.75 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.90: HG1 THR 92 + H LYS 93 OK 90 90 100 100 1.9-2.7 3.0/3009=77, 9007/3.2=59...(12) Violated in 0 structures by 0.00 A. Peak 9012 from nnoeabs.peaks (0.77, 8.67, 113.41 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.77: QD1 LEU 108 + H THR 92 OK 70 71 100 99 3.1-3.8 8959/7067=55, 10553=45...(18) QD2 LEU 95 + H THR 92 OK 24 99 25 95 4.2-6.8 9035/3.2=43, ~9067=34...(19) QD1 LEU 72 - H THR 92 far 5 93 5 - 4.3-6.9 QD2 LEU 72 - H THR 92 far 0 97 0 - 5.6-6.3 QG2 VAL 73 - H THR 92 far 0 90 0 - 5.7-6.3 QD1 LEU 79 - H THR 92 far 0 97 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 9013 from nnoeabs.peaks (1.66, 8.67, 113.41 ppm; 4.34 A): 2 out of 7 assignments used, quality = 0.48: HG LEU 97 + H THR 92 OK 31 78 40 100 4.6-7.3 2.1/10136=52, ~9116=46...(23) HB2 LEU 95 + H THR 92 OK 24 100 25 98 4.4-8.1 ~9067=34, ~9067=33...(24) HD3 LYS 93 - H THR 92 far 10 97 10 - 4.9-7.4 HG2 ARG 89 - H THR 92 far 0 100 0 - 5.7-7.0 HD2 LYS 93 - H THR 92 far 0 90 0 - 5.9-7.3 HB2 MET 68 - H THR 92 far 0 100 0 - 7.3-8.0 HB VAL 71 - H THR 92 far 0 100 0 - 9.4-10.1 Violated in 16 structures by 0.74 A. Peak 9014 from nnoeabs.peaks (1.91, 8.67, 113.41 ppm; 4.14 A): 1 out of 10 assignments used, quality = 0.89: HB3 LYS 93 + H THR 92 OK 89 89 100 100 4.3-4.7 10093=65, 1.8/10092=65...(19) HB3 ARG 89 - H THR 92 far 0 99 0 - 5.5-6.1 HB2 ARG 89 - H THR 92 far 0 71 0 - 5.5-6.1 QE MET 68 - H THR 92 far 0 100 0 - 7.2-7.9 HB ILE 101 - H THR 92 far 0 99 0 - 7.8-10.3 HB3 LEU 69 - H THR 92 far 0 100 0 - 8.3-9.5 HB2 MET 59 - H THR 92 far 0 97 0 - 8.8-11.0 HB2 LYS 86 - H THR 92 far 0 99 0 - 9.5-10.7 HB3 GLN 111 - H THR 92 far 0 97 0 - 9.8-11.1 HG13 ILE 83 - H THR 92 far 0 99 0 - 9.9-10.7 Violated in 20 structures by 0.36 A. Peak 9034 from nnoeabs.peaks (0.88, 7.62, 120.75 ppm; 5.57 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 97 + H LYS 93 OK 95 100 95 100 3.5-6.5 9027/3009=96...(18) QD1 ILE 101 - H LYS 93 poor 20 100 20 - 5.6-10.0 QG2 ILE 101 - H LYS 93 far 0 100 0 - 7.1-10.1 QD1 LEU 64 - H LYS 93 far 0 81 0 - 7.2-8.7 Violated in 12 structures by 0.35 A. Peak 9035 from nnoeabs.peaks (0.76, 7.62, 120.75 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.37: QD2 LEU 95 + H LYS 93 OK 37 89 50 84 4.7-7.1 7128/10091=31...(15) QD1 LEU 108 - H LYS 93 far 9 93 10 - 4.8-5.7 QD1 LEU 72 - H LYS 93 far 5 100 5 - 4.8-6.8 QD2 LEU 72 - H LYS 93 far 0 100 0 - 5.7-6.6 QG2 VAL 73 - H LYS 93 far 0 100 0 - 7.7-8.2 Violated in 20 structures by 1.52 A. Peak 9038 from nnoeabs.peaks (3.99, 7.62, 120.75 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 69 - H LYS 93 far 0 98 0 - 7.7-8.9 HB3 SER 100 - H LYS 93 far 0 76 0 - 9.3-15.0 Violated in 20 structures by 3.67 A. Peak 9044 from nnoeabs.peaks (8.07, 7.81, 108.31 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.65: H ASN 96 + H GLY 94 OK 65 99 65 100 3.9-5.3 7123/7110=81, 9097=79...(11) Violated in 15 structures by 0.62 A. Peak 9045 from nnoeabs.peaks (8.70, 7.81, 108.31 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.78: H THR 92 + H GLY 94 OK 78 78 100 100 3.8-4.6 3.2/7096=94, 3.6/9001=73...(11) Violated in 0 structures by 0.00 A. Peak 9047 from nnoeabs.peaks (1.15, 7.81, 108.31 ppm; 5.00 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 92 + H GLY 94 OK 100 100 100 100 5.2-5.7 10087=97, 3009/7096=89...(12) HB2 LEU 72 + H GLY 94 OK 90 95 95 100 4.9-5.9 3.1/8545=82, 3.2/8546=65...(18) QD1 LEU 69 + H GLY 94 OK 27 95 35 82 5.5-7.1 9894/10082=37...(8) HG2 LYS 76 - H GLY 94 far 0 97 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 9048 from nnoeabs.peaks (0.94, 7.81, 108.31 ppm; 5.63 A): 1 out of 5 assignments used, quality = 0.98: QG2 ILE 91 + H GLY 94 OK 98 98 100 100 4.6-5.6 10082=94, 3.2/9001=87...(12) QD2 LEU 29 - H GLY 94 far 0 81 0 - 8.9-12.4 QD1 LEU 29 - H GLY 94 far 0 68 0 - 9.1-11.1 HB2 LEU 108 - H GLY 94 far 0 99 0 - 9.2-10.4 HB2 LEU 64 - H GLY 94 far 0 89 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 9049 from nnoeabs.peaks (0.77, 7.81, 108.31 ppm; 3.29 A): 3 out of 5 assignments used, quality = 0.89: QD2 LEU 72 + H GLY 94 OK 66 97 70 97 3.6-4.5 2.1/8545=49, 8546=42...(18) QD1 LEU 72 + H GLY 94 OK 44 93 50 95 3.3-4.7 8545=52, 2.1/8546=38...(15) QD2 LEU 95 + H GLY 94 OK 43 99 50 87 3.3-6.7 3151/7110=36...(17) QD1 LEU 108 - H GLY 94 far 0 71 0 - 6.1-7.4 QG2 VAL 73 - H GLY 94 far 0 90 0 - 7.3-8.3 Violated in 14 structures by 0.13 A. Peak 9057 from nnoeabs.peaks (0.94, 7.54, 118.97 ppm; 4.46 A): 1 out of 8 assignments used, quality = 0.54: QG2 ILE 91 + H LEU 95 OK 54 93 80 72 4.8-5.5 10082/7110=46...(8) QG2 ILE 91 - H TRP 88 far 0 58 0 - 6.0-6.6 HB2 LEU 108 - H TRP 88 far 0 61 0 - 6.8-8.5 QD2 LEU 29 - H LEU 95 far 0 68 0 - 6.9-10.2 QD1 LEU 29 - H LEU 95 far 0 81 0 - 7.2-9.1 HB2 LEU 64 - H LEU 95 far 0 78 0 - 7.7-10.5 HB2 LEU 108 - H LEU 95 far 0 96 0 - 8.5-9.9 QG2 VAL 63 - H LEU 95 far 0 93 0 - 9.1-11.4 Violated in 20 structures by 0.68 A. Peak 9058 from nnoeabs.peaks (1.15, 7.54, 118.97 ppm; 4.69 A): 2 out of 10 assignments used, quality = 0.94: QG2 THR 92 + H LEU 95 OK 85 100 85 100 5.0-5.6 11420/9098=65...(12) QD1 LEU 69 + H LEU 95 OK 63 95 70 95 4.7-5.9 9063/3.0=50...(12) QG2 THR 92 - H TRP 88 far 7 68 10 - 5.5-6.3 HB2 LEU 72 - H LEU 95 far 0 95 0 - 5.7-7.4 HG2 LYS 76 - H TRP 88 far 0 62 0 - 7.0-9.0 QD1 LEU 69 - H TRP 88 far 0 60 0 - 7.1-8.2 HB2 LEU 72 - H TRP 88 far 0 60 0 - 7.8-8.5 HG LEU 64 - H LEU 95 far 0 92 0 - 8.6-11.0 HG2 LYS 76 - H LEU 95 far 0 97 0 - 9.1-11.1 QD1 LEU 26 - H LEU 95 far 0 68 0 - 9.8-12.6 Violated in 9 structures by 0.07 A. Peak 9060 from nnoeabs.peaks (1.90, 7.54, 118.97 ppm; 4.55 A): 3 out of 11 assignments used, quality = 1.00: QE MET 68 + H LEU 95 OK 96 97 100 98 4.1-5.3 8420/3.0=60...(12) HB3 LYS 93 + H LEU 95 OK 92 99 95 97 4.9-5.5 3044/7110=79...(6) HB2 LYS 86 + H TRP 88 OK 41 51 100 81 4.0-4.8 6992/4.6=37, 1.8/2692=30...(7) HB3 ARG 89 - H TRP 88 poor 19 67 70 40 4.8-6.4 7033/7024=22, 3.0/10069=21 HG13 ILE 83 - H TRP 88 far 0 54 0 - 5.7-6.6 HB2 MET 59 - H LEU 95 far 0 78 0 - 7.6-11.2 HB3 LEU 69 - H LEU 95 far 0 99 0 - 8.3-10.0 HB3 LYS 93 - H TRP 88 far 0 66 0 - 8.9-9.4 HB3 ARG 89 - H LEU 95 far 0 100 0 - 8.9-10.8 HB2 GLN 62 - H LEU 95 far 0 60 0 - 9.2-14.0 HB ILE 101 - H LEU 95 far 0 100 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 9086 from nnoeabs.peaks (3.66, 8.08, 116.13 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: HA THR 92 + H ASN 96 OK 99 99 100 100 3.4-4.3 9101/7149=54...(17) HA2 GLY 94 - H ASN 96 poor 16 78 20 - 4.4-5.9 Violated in 12 structures by 0.11 A. Peak 9087 from nnoeabs.peaks (3.96, 8.08, 116.13 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.24: HA3 GLY 94 + H ASN 96 OK 24 100 25 97 4.4-5.9 3.5/7123=72, 3.0/9097=63...(6) HA ALA 60 - H ASN 96 far 0 100 0 - 8.3-13.5 HA LEU 29 - H ASN 96 far 0 89 0 - 8.5-11.6 Violated in 20 structures by 1.25 A. Peak 9088 from nnoeabs.peaks (1.27, 8.08, 116.13 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 97 + H ASN 96 OK 97 97 100 100 3.4-4.4 7157/7149=84...(15) QB ALA 104 - H ASN 96 far 0 95 0 - 6.6-8.5 QG2 THR 99 - H ASN 96 far 0 98 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 9089 from nnoeabs.peaks (1.16, 8.08, 116.13 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.99: QG2 THR 92 + H ASN 96 OK 99 99 100 100 5.0-5.6 11420/7149=87...(11) QD1 LEU 69 + H ASN 96 OK 28 100 30 94 5.3-6.4 9063/7124=55...(11) HG LEU 64 - H ASN 96 far 0 73 0 - 8.1-10.1 HB2 LEU 72 - H ASN 96 far 0 100 0 - 8.3-10.0 QD1 LEU 26 - H ASN 96 far 0 89 0 - 8.7-12.0 HB3 LEU 108 - H ASN 96 far 0 73 0 - 8.8-11.1 QG2 THR 18 - H ASN 96 far 0 76 0 - 10.0-22.2 Violated in 14 structures by 0.13 A. Peak 9094 from nnoeabs.peaks (0.91, 7.60, 113.11 ppm; 6.57 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 29 - HD22 ASN 96 far 15 100 15 - 6.8-12.9 HB2 LEU 64 - HD22 ASN 96 far 10 100 10 - 6.5-11.7 QG1 VAL 63 - HD22 ASN 96 far 10 99 10 - 6.6-11.3 QG2 VAL 63 - HD22 ASN 96 far 5 95 5 - 7.2-11.6 QD1 ILE 101 - HD22 ASN 96 lone 1 63 60 2 6.2-8.9 QG2 ILE 91 - HD22 ASN 96 far 0 95 0 - 9.4-10.8 Violated in 9 structures by 0.24 A. Peak 9097 from nnoeabs.peaks (7.83, 8.08, 116.13 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.30: H GLY 94 + H ASN 96 OK 30 87 35 99 3.9-5.3 9044=66, 3.6/11692=62...(10) Violated in 17 structures by 0.82 A. Peak 9098 from nnoeabs.peaks (7.54, 7.65, 117.93 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.93: H LEU 95 + H LEU 97 OK 93 100 95 98 3.4-4.8 7123/7149=69...(13) H ILE 91 - H LEU 97 far 0 100 0 - 8.1-9.6 Violated in 16 structures by 0.29 A. Peak 9099 from nnoeabs.peaks (4.24, 7.65, 117.93 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.99: HB THR 92 + H LEU 97 OK 99 100 100 99 2.9-4.3 2.1/11420=62...(14) HA LYS 93 + H LEU 97 OK 28 73 45 85 3.9-5.8 9085/7150=47...(7) HB THR 99 - H LEU 97 far 0 73 0 - 6.3-9.0 HA ILE 101 - H LEU 97 far 0 60 0 - 8.7-11.5 Violated in 12 structures by 0.09 A. Peak 9100 from nnoeabs.peaks (3.90, 7.65, 117.93 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.85: HD3 PRO 98 + H LEU 97 OK 85 100 85 100 4.6-5.1 1.8/9102=74, 3233/2.9=71...(17) Violated in 20 structures by 0.71 A. Peak 9101 from nnoeabs.peaks (3.65, 7.65, 117.93 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + H LEU 97 OK 100 100 100 100 3.1-4.3 9116/7160=63...(18) HA2 GLY 94 - H LEU 97 far 0 93 0 - 6.5-7.5 Violated in 2 structures by 0.02 A. Peak 9102 from nnoeabs.peaks (3.42, 7.65, 117.93 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + H LEU 97 OK 100 100 100 100 4.7-4.8 9104=81, 1.8/9100=79...(19) Violated in 20 structures by 0.52 A. Peak 9166 from nnoeabs.peaks (1.92, 7.73, 114.05 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.77: HB ILE 101 + H SER 100 OK 77 85 100 91 4.1-4.9 3.9/7181=50, ~9162=27...(12) HB3 ARG 89 - H SER 100 far 0 83 0 - 7.1-12.8 HB3 LYS 93 - H SER 100 far 0 60 0 - 7.6-12.6 HB2 MET 59 - H SER 100 far 0 100 0 - 7.8-12.4 HB2 GLN 62 - H SER 100 far 0 99 0 - 8.6-14.5 HB2 ARG 89 - H SER 100 far 0 95 0 - 8.7-14.0 Violated in 15 structures by 0.26 A. Peak 9167 from nnoeabs.peaks (2.36, 7.73, 114.05 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.88: HB2 PRO 98 + H SER 100 OK 88 89 100 99 2.6-4.7 10145=83, 3265/4.6=49...(10) HG2 MET 59 - H SER 100 far 0 85 0 - 6.0-12.7 HG3 MET 59 - H SER 100 far 0 76 0 - 6.4-11.0 HG3 MET 11 - H SER 100 far 0 97 0 - 9.7-32.2 Violated in 0 structures by 0.00 A. Peak 9192 from nnoeabs.peaks (1.15, 8.00, 124.10 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.87: QB ALA 105 + H ALA 104 OK 65 65 100 100 4.5-4.7 2.9/7225=79, ~9198=49...(10) QG2 THR 92 + H ALA 104 OK 64 98 65 100 4.4-6.0 9197/2.9=90, 9194/2.8=81...(10) QD1 LEU 69 - H ALA 104 far 0 81 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 9193 from nnoeabs.peaks (0.90, 8.00, 124.10 ppm; 3.59 A): 2 out of 5 assignments used, quality = 0.96: QG2 ILE 101 + H ALA 104 OK 92 92 100 100 1.9-3.9 10181/2.9=62...(33) QD1 ILE 101 + H ALA 104 OK 48 96 50 100 3.7-5.6 3.1/10604=44...(30) QD1 LEU 97 - H ALA 104 far 9 89 10 - 4.3-7.7 QG2 ILE 91 - H ALA 104 far 0 60 0 - 9.2-11.0 HB2 LEU 64 - H ALA 104 far 0 81 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 9206 from nnoeabs.peaks (4.23, 8.00, 124.10 ppm; 4.29 A): 3 out of 4 assignments used, quality = 0.99: HA ILE 101 + H ALA 104 OK 90 90 100 100 4.5-5.1 3.2/10604=61...(26) HA THR 102 + H ALA 104 OK 85 93 100 91 3.7-4.8 10186/3.6=54, 10185=35...(8) HB THR 102 + H ALA 104 OK 25 100 30 82 5.0-5.8 9190/10604=38...(6) HB THR 92 - H ALA 104 far 0 92 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 9207 from nnoeabs.peaks (3.98, 8.25, 118.38 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.80: HA PHE 106 + H ALA 105 OK 67 71 95 100 5.2-5.5 3.0/7235=86, 3.6/7231=69...(10) HB2 SER 103 + H ALA 105 OK 38 63 65 94 4.9-5.7 3.0/9209=68, 4.6/7225=52...(6) HB3 SER 103 - H ALA 105 far 0 81 0 - 5.7-6.4 HB3 SER 100 - H ALA 105 far 0 63 0 - 8.5-12.6 HA ALA 60 - H ALA 105 far 0 65 0 - 9.6-12.0 Violated in 20 structures by 0.20 A. Peak 9208 from nnoeabs.peaks (4.23, 8.25, 118.38 ppm; 4.86 A): 0 out of 5 assignments used, quality = 0.00: HA THR 102 - H ALA 105 far 5 96 5 - 5.5-7.6 HB THR 92 - H ALA 105 far 4 89 5 - 5.6-7.6 HA ILE 101 - H ALA 105 far 0 93 0 - 7.2-7.8 HB THR 102 - H ALA 105 far 0 99 0 - 7.4-8.6 HA LYS 93 - H ALA 105 far 0 98 0 - 9.5-11.4 Violated in 20 structures by 0.88 A. Peak 9209 from nnoeabs.peaks (4.47, 8.25, 118.38 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.94: HA SER 103 + H ALA 105 OK 94 100 100 94 3.7-4.4 3.6/7225=59...(6) Violated in 2 structures by 0.01 A. Peak 9216 from nnoeabs.peaks (4.48, 7.70, 117.43 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.94: HA SER 103 + H PHE 106 OK 94 95 100 100 3.1-3.8 3.0/10217=86...(10) Violated in 0 structures by 0.00 A. Peak 9217 from nnoeabs.peaks (0.88, 8.25, 118.38 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.85: QG2 ILE 101 + H ALA 105 OK 85 100 85 99 4.1-5.9 10181/7227=82...(11) QD1 ILE 101 - H ALA 105 far 15 100 15 - 4.7-7.5 QD1 LEU 97 - H ALA 105 poor 13 100 20 65 4.5-7.4 10110/2.9=19...(8) QG2 ILE 83 - H ALA 105 far 0 71 0 - 7.8-9.4 QD1 LEU 64 - H ALA 105 far 0 81 0 - 8.3-9.5 QG2 ILE 136 - H ALA 105 far 0 100 0 - 8.7-11.3 Violated in 17 structures by 0.42 A. Peak 9218 from nnoeabs.peaks (0.77, 8.25, 118.38 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 108 + H ALA 105 OK 81 81 100 100 3.2-4.9 9221/7229=85...(23) QG2 VAL 73 - H ALA 105 far 0 96 0 - 8.8-9.8 QD1 LEU 79 - H ALA 105 far 0 93 0 - 8.9-11.3 QD2 LEU 95 - H ALA 105 far 0 97 0 - 9.3-11.2 Violated in 1 structures by 0.00 A. Peak 9224 from nnoeabs.peaks (1.63, 8.25, 118.38 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.84: HG LEU 108 + H ALA 105 OK 71 71 100 100 4.9-5.9 2.1/9218=100, ~9221=94...(23) HB2 LEU 97 + H ALA 105 OK 44 65 80 83 6.2-9.4 9201/7227=43...(5) HG3 ARG 144 - H ALA 105 far 0 90 0 - 8.3-20.4 HD3 LYS 93 - H ALA 105 far 0 87 0 - 8.7-13.1 HG2 ARG 144 - H ALA 105 far 0 57 0 - 9.4-18.9 Violated in 0 structures by 0.00 A. Peak 9225 from nnoeabs.peaks (0.90, 7.70, 117.43 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.77: QG2 ILE 101 + H PHE 106 OK 77 92 85 98 4.9-6.4 10181/9226=75...(11) QD1 LEU 97 - H PHE 106 far 4 89 5 - 5.9-8.7 QD1 ILE 101 - H PHE 106 far 0 96 0 - 6.3-8.9 QG2 ILE 136 - H PHE 106 far 0 92 0 - 6.5-9.2 QG2 ILE 91 - H PHE 106 far 0 60 0 - 8.5-10.1 Violated in 16 structures by 0.36 A. Peak 9226 from nnoeabs.peaks (1.30, 7.70, 117.43 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.80: QB ALA 104 + H PHE 106 OK 80 81 100 100 4.1-4.6 2.1/7234=65...(12) HG12 ILE 83 - H PHE 106 far 0 100 0 - 7.3-8.9 Violated in 19 structures by 0.24 A. Peak 9229 from nnoeabs.peaks (2.97, 8.25, 118.38 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.80: HB2 PHE 106 + H ALA 105 OK 80 81 100 100 4.6-5.0 9228/7229=78...(12) Violated in 20 structures by 0.28 A. Peak 9237 from nnoeabs.peaks (0.75, 8.15, 118.33 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 108 + H THR 107 OK 99 99 100 100 3.7-5.5 3509/3.2=72, 2.1/9239=59...(22) QD2 LEU 108 + H THR 107 OK 38 76 50 99 5.1-6.1 2.1/9239=59, 3501/3.2=48...(17) QD1 LEU 79 - H THR 107 far 0 63 0 - 8.1-10.4 QD1 ILE 136 - H THR 107 far 0 100 0 - 8.8-11.0 QG2 VAL 73 - H THR 107 far 0 100 0 - 8.8-9.5 QD2 LEU 95 - H THR 107 far 0 73 0 - 9.6-10.8 Violated in 1 structures by 0.00 A. Peak 9238 from nnoeabs.peaks (0.91, 8.15, 118.33 ppm; 6.80 A): 4 out of 7 assignments used, quality = 0.99: HB2 LEU 108 + H THR 107 OK 81 81 100 100 4.5-6.2 3.0/9239=94, ~3501=74...(16) QG2 ILE 101 + H THR 107 OK 71 71 100 100 3.9-5.4 9225/7244=90...(15) QD1 ILE 101 + H THR 107 OK 56 78 75 96 5.4-8.2 ~9225=61, 9179/4.1=38...(11) QD1 LEU 97 + H THR 107 OK 52 65 95 83 5.2-8.4 9243/3454=29...(10) QG2 ILE 136 - H THR 107 far 11 71 15 - 7.2-9.2 HB2 LEU 64 - H THR 107 far 0 97 0 - 8.1-9.7 QG2 ILE 91 - H THR 107 far 0 85 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 9239 from nnoeabs.peaks (1.60, 8.15, 118.33 ppm; 5.32 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 108 + H THR 107 OK 99 99 100 100 3.9-5.0 9248/3454=66...(21) HG3 ARG 109 - H THR 107 far 4 78 5 - 4.3-8.0 HB2 LEU 97 - H THR 107 far 0 100 0 - 7.2-9.6 HB3 LEU 64 - H THR 107 far 0 90 0 - 9.0-10.5 HG3 ARG 144 - H THR 107 far 0 90 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 9240 from nnoeabs.peaks (2.01, 8.15, 118.33 ppm; 6.27 A): 1 out of 3 assignments used, quality = 0.87: QE MET 59 + H THR 107 OK 87 87 100 100 3.4-5.1 10197/7247=86...(14) HB2 GLN 111 - H THR 107 far 5 97 5 - 6.0-8.7 QE MET 113 - H THR 107 far 0 92 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 9269 from nnoeabs.peaks (6.84, 7.34, 118.51 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 88 + H ARG 109 OK 93 93 100 100 3.3-4.7 9267/2.9=79...(19) Violated in 0 structures by 0.00 A. Peak 9282 from nnoeabs.peaks (2.77, 7.82, 114.50 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.99: HG3 GLN 111 + H THR 110 OK 96 97 100 98 4.3-6.7 7362/7317=64...(8) HG3 MET 113 + H THR 110 OK 77 81 95 100 4.8-7.7 ~9337=82, ~3591=80...(17) HE2 LYS 114 + H THR 110 OK 47 97 55 88 5.3-9.8 9287/3599=56...(6) Violated in 0 structures by 0.00 A. Peak 9296 from nnoeabs.peaks (1.18, 9.19, 121.48 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 108 + H TYR 112 OK 98 100 100 98 4.0-5.8 3.0/7353=74...(11) QD1 LEU 69 + H TYR 112 OK 82 87 95 100 5.0-6.3 2.1/9297=73...(15) QD1 LEU 26 - H TYR 112 far 0 100 0 - 8.3-10.5 HG12 ILE 56 - H TYR 112 far 0 89 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 9297 from nnoeabs.peaks (1.00, 9.19, 121.48 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 69 + H TYR 112 OK 95 97 100 98 3.1-3.9 8459/7368=38...(16) QD1 LEU 116 + H TYR 112 OK 33 97 35 98 4.3-5.8 10223/2.9=53...(18) QD2 LEU 116 - H TYR 112 far 0 98 0 - 6.2-7.4 HG12 ILE 136 - H TYR 112 far 0 98 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 9298 from nnoeabs.peaks (0.78, 9.19, 121.48 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.48: QD1 LEU 79 + H TYR 112 OK 48 100 50 96 4.3-6.7 9316/7377=50...(12) QG2 VAL 73 - H TYR 112 far 0 68 0 - 5.4-6.4 QD1 ILE 136 - H TYR 112 far 0 71 0 - 6.9-8.9 QD2 LEU 95 - H TYR 112 far 0 100 0 - 8.1-9.9 QG2 THR 74 - H TYR 112 far 0 100 0 - 9.2-10.0 QD2 LEU 126 - H TYR 112 far 0 98 0 - 9.9-14.6 Violated in 20 structures by 0.95 A. Peak 9299 from nnoeabs.peaks (0.64, 9.19, 121.48 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 64 + H TYR 112 OK 92 93 100 99 3.4-5.1 1847=44, 11244/3.6=41...(14) QD2 LEU 79 - H TYR 112 far 10 68 15 - 4.2-6.4 QD2 LEU 66 - H TYR 112 far 0 76 0 - 6.1-8.0 QD1 ILE 83 - H TYR 112 far 0 60 0 - 6.3-7.1 QD2 LEU 39 - H TYR 112 far 0 78 0 - 9.1-9.9 Violated in 12 structures by 0.15 A. Peak 9311 from nnoeabs.peaks (7.17, 7.38, 115.73 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.40: QE TYR 115 + H LYS 114 OK 25 99 25 100 4.5-5.9 7432/7412=56...(14) QD TYR 117 + H LYS 114 OK 21 81 30 87 4.0-6.4 10185/3.6=51...(12) QD PHE 106 - H LYS 114 far 0 60 0 - 8.7-10.6 QD TYR 117 - H ARG 49 far 0 80 0 - 9.0-10.5 Violated in 17 structures by 0.48 A. Peak 9312 from nnoeabs.peaks (8.40, 7.38, 115.73 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.77: H LEU 116 + H LYS 114 OK 77 87 100 89 3.7-4.8 7435/7412=57, 9404=46...(7) H TYR 117 - H LYS 114 far 0 100 0 - 5.6-7.4 H TYR 117 - H ARG 49 far 0 100 0 - 8.8-11.4 Violated in 19 structures by 0.38 A. Peak 9313 from nnoeabs.peaks (1.66, 8.87, 118.99 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.84: HB2 LYS 114 + H MET 113 OK 84 99 85 100 4.3-6.2 7404/3.0=95, ~3754=68...(12) HG13 ILE 136 - H MET 113 far 0 100 0 - 6.0-7.5 HB2 PRO 57 - H MET 113 far 0 99 0 - 7.6-10.7 Violated in 3 structures by 0.16 A. Peak 9315 from nnoeabs.peaks (1.00, 8.87, 118.99 ppm; 4.51 A): 3 out of 5 assignments used, quality = 0.98: QD2 LEU 69 + H MET 113 OK 89 99 95 95 4.6-5.5 8459/7381=56...(8) QD1 LEU 116 + H MET 113 OK 61 93 70 93 4.5-6.1 10223/3.6=59...(5) QG2 THR 110 + H MET 113 OK 59 60 100 98 4.4-5.3 3.2/7374=67...(7) QD2 LEU 116 - H MET 113 far 0 100 0 - 6.2-7.8 HG12 ILE 136 - H MET 113 far 0 95 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 9316 from nnoeabs.peaks (0.78, 8.87, 118.99 ppm; 4.27 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 79 + H MET 113 OK 100 100 100 100 3.1-4.8 2.1/9317=78...(20) QD1 ILE 136 - H MET 113 far 0 71 0 - 5.5-6.8 QG2 VAL 73 - H MET 113 far 0 68 0 - 5.7-6.9 QD2 LEU 126 - H MET 113 far 0 98 0 - 8.5-13.4 QG2 THR 74 - H MET 113 far 0 100 0 - 8.7-9.4 QG1 VAL 80 - H MET 113 far 0 92 0 - 9.4-10.3 QD2 LEU 95 - H MET 113 far 0 100 0 - 9.6-11.5 Violated in 1 structures by 0.03 A. Peak 9317 from nnoeabs.peaks (0.63, 8.87, 118.99 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 79 + H MET 113 OK 97 97 100 100 2.5-4.3 2.1/9316=66, 8729/3.0=53...(20) QD2 LEU 64 - H MET 113 far 0 100 0 - 5.8-7.2 QD1 LEU 126 - H MET 113 far 0 99 0 - 9.6-11.7 Violated in 1 structures by 0.02 A. Peak 9368 from nnoeabs.peaks (0.59, 8.12, 110.38 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.84: QD1 LEU 66 + H TYR 115 OK 84 87 100 97 4.0-4.6 2.1/11111=49...(10) QD2 LEU 79 - H TYR 115 far 0 71 0 - 5.9-7.4 QD1 ILE 56 - H TYR 115 far 0 100 0 - 7.2-9.5 QD1 LEU 132 - H TYR 115 far 0 99 0 - 8.2-9.2 Violated in 19 structures by 0.22 A. Peak 9369 from nnoeabs.peaks (1.02, 8.12, 110.38 ppm; 4.12 A): 3 out of 5 assignments used, quality = 0.89: QD2 LEU 116 + H TYR 115 OK 70 97 75 97 3.8-5.5 9377/7430=51...(13) HB2 LEU 116 + H TYR 115 OK 46 87 60 88 4.7-6.1 3.9/7433=61, 4.5/9406=23...(11) QD1 LEU 116 + H TYR 115 OK 33 57 65 88 4.1-5.4 4.6/7433=51...(11) QD2 LEU 69 - H TYR 115 far 0 97 0 - 5.1-6.3 QG2 THR 110 - H TYR 115 far 0 95 0 - 5.5-6.7 Violated in 2 structures by 0.01 A. Peak 9370 from nnoeabs.peaks (2.41, 8.12, 110.38 ppm; 5.76 A): 1 out of 3 assignments used, quality = 0.99: QE MET 46 + H TYR 115 OK 99 99 100 100 3.4-4.3 10277/3.0=98, 10479=98...(13) HG2 MET 46 - H TYR 115 far 12 81 15 - 5.4-8.2 HB3 PRO 118 - H TYR 115 far 0 98 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 9379 from nnoeabs.peaks (3.27, 8.38, 115.59 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: HB2 TYR 112 + H LEU 116 OK 96 96 100 100 5.1-5.9 2.9/9381=100...(7) HD2 ARG 89 - H SER 103 far 0 41 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 9380 from nnoeabs.peaks (3.43, 8.38, 115.59 ppm; 5.86 A): 2 out of 4 assignments used, quality = 0.97: HB2 TYR 117 + H LEU 116 OK 89 92 100 97 4.0-6.2 9408/10288=42...(14) HB3 TYR 112 + H LEU 116 OK 73 73 100 100 5.2-6.2 2.9/9381=97...(5) HD2 PRO 98 - H SER 103 far 0 48 0 - 7.5-10.1 HA LEU 42 - H LEU 116 far 0 96 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 9381 from nnoeabs.peaks (3.92, 8.38, 115.59 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.96: HA TYR 112 + H LEU 116 OK 96 97 100 100 2.9-4.3 10245=94, 7415/7433=44...(15) HA MET 46 - H LEU 116 far 0 78 0 - 7.6-9.7 HD3 PRO 98 - H SER 103 far 0 30 0 - 9.0-11.4 Violated in 1 structures by 0.01 A. Peak 9382 from nnoeabs.peaks (4.00, 8.38, 115.59 ppm; 4.51 A): 3 out of 6 assignments used, quality = 0.97: HA MET 113 + H LEU 116 OK 91 99 95 97 3.0-5.5 3.6/9404=51, 9387/4.5=51...(10) HB2 SER 103 + H SER 103 OK 50 50 100 100 3.1-4.0 4.1=100 HA LYS 114 + H LEU 116 OK 33 99 35 94 4.2-5.8 3.6/7433=77, 3.0/9312=57...(6) HB THR 107 - H SER 103 poor 12 46 25 - 5.0-7.1 HB3 SER 100 - H SER 103 far 0 50 0 - 7.4-9.5 HA LEU 69 - H LEU 116 far 0 99 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 9384 from nnoeabs.peaks (2.22, 8.40, 120.32 ppm; 5.64 A): 0 out of 2 assignments used, quality = 0.00: HB2 MET 46 - H TYR 117 poor 19 63 30 - 4.5-7.7 HB2 MET 113 - H TYR 117 poor 13 63 20 - 6.0-7.9 Violated in 14 structures by 0.57 A. Peak 9385 from nnoeabs.peaks (2.53, 8.40, 120.32 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 9386 from nnoeabs.peaks (2.69, 8.40, 120.32 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.24: HB3 TYR 115 + H TYR 117 OK 24 100 25 97 4.8-6.6 4.0/9406=55, 2.9/9390=54...(8) HB3 CYS 121 - H TYR 117 far 0 83 0 - 6.1-10.7 Violated in 20 structures by 1.14 A. Peak 9387 from nnoeabs.peaks (4.01, 8.40, 120.32 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.85: HA MET 113 + H TYR 117 OK 85 97 95 92 3.7-5.1 11700=48, 10257/3.9=40...(6) HA LYS 114 - H TYR 117 far 0 97 0 - 5.1-7.9 HB3 SER 127 - H TYR 117 far 0 78 0 - 7.9-13.4 HA GLU 122 - H TYR 117 far 0 97 0 - 9.0-10.4 Violated in 15 structures by 0.44 A. Peak 9389 from nnoeabs.peaks (4.33, 8.40, 120.32 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 70 - H TYR 117 far 0 100 0 - 6.4-9.8 Violated in 20 structures by 3.75 A. Peak 9390 from nnoeabs.peaks (4.53, 8.40, 120.32 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.90: HA TYR 115 + H TYR 117 OK 90 90 100 99 3.6-5.8 3.0/9406=83, 2.9/9386=82...(6) Violated in 11 structures by 0.11 A. Peak 9404 from nnoeabs.peaks (7.38, 8.38, 115.59 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H LYS 114 + H LEU 116 OK 98 99 100 99 3.7-4.8 7412/7433=90, 9312=78...(7) QD PHE 43 - H LEU 116 far 0 68 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 9405 from nnoeabs.peaks (6.92, 8.40, 120.32 ppm; 4.32 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 112 - H TYR 117 far 15 99 15 - 5.0-6.1 Violated in 20 structures by 1.10 A. Peak 9406 from nnoeabs.peaks (8.14, 8.40, 120.32 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.21: H TYR 115 + H TYR 117 OK 21 73 30 94 4.3-6.1 4.0/9386=51, 3.0/9390=51...(9) Violated in 16 structures by 0.96 A. Peak 9419 from nnoeabs.peaks (1.03, 7.86, 121.00 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.33: QD2 LEU 116 + H TYR 119 OK 33 73 50 90 5.1-6.0 9391/9420=43...(7) HB2 LEU 116 - H TYR 119 far 10 100 10 - 4.6-6.8 QG2 VAL 53 - H TYR 119 far 0 76 0 - 7.4-9.4 QD2 LEU 69 - H TYR 119 far 0 76 0 - 9.2-10.4 Violated in 20 structures by 0.97 A. Peak 9420 from nnoeabs.peaks (0.53, 7.86, 121.00 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 42 + H TYR 119 OK 98 99 100 100 3.3-4.8 10739=69, 8150/2.8=57...(13) Violated in 4 structures by 0.05 A. Peak 9424 from nnoeabs.peaks (4.17, 7.86, 121.00 ppm; 6.01 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 120 + H TYR 119 OK 100 100 100 100 5.1-5.4 2.9/7474=99, 2820/2.8=41...(4) HA CYS 121 - H TYR 119 far 8 81 10 - 6.8-7.6 HA3 GLY 125 - H TYR 119 far 0 97 0 - 8.7-12.0 HA PHE 38 - H TYR 119 far 0 100 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 9427 from nnoeabs.peaks (7.13, 7.86, 121.00 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 45 + H TYR 119 OK 98 98 100 100 2.4-4.6 9428/2.8=51...(21) QD TYR 117 - H TYR 119 far 0 92 0 - 5.0-6.0 QE TYR 115 - H TYR 119 far 0 63 0 - 9.9-10.9 Violated in 1 structures by 0.03 A. Peak 9436 from nnoeabs.peaks (1.92, 9.05, 120.42 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 118 + H GLU 120 OK 99 100 100 99 4.9-6.1 4.3/7474=97, 3989/3.6=36...(4) HB3 GLU 122 + H GLU 120 OK 85 89 100 96 4.2-5.1 4072/3.6=76...(6) HB3 LEU 132 - H GLU 120 far 0 100 0 - 8.4-11.3 HB3 LEU 69 - H GLU 120 far 0 85 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 9437 from nnoeabs.peaks (1.00, 9.05, 120.42 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.79: QD2 LEU 116 + H GLU 120 OK 79 100 80 98 5.6-7.1 11093/4.4=66...(6) QD1 LEU 116 - H GLU 120 poor 18 90 20 - 5.8-7.4 QD2 LEU 69 - H GLU 120 far 0 100 0 - 8.6-10.0 Violated in 20 structures by 0.66 A. Peak 9438 from nnoeabs.peaks (0.79, 9.05, 120.42 ppm; 6.02 A): 2 out of 6 assignments used, quality = 0.83: QG2 THR 74 + H GLU 120 OK 71 100 100 71 4.6-6.8 8618/2.9=38...(6) QD2 LEU 126 + H GLU 120 OK 41 100 45 92 4.1-9.3 ~4013=38, 9989/4.9=26...(12) QD1 LEU 79 - H GLU 120 far 5 100 5 - 6.8-8.2 HG LEU 42 - H GLU 120 far 0 57 0 - 8.0-9.7 QD1 ILE 136 - H GLU 120 far 0 60 0 - 9.1-11.5 QG1 VAL 80 - H GLU 120 far 0 97 0 - 10.0-11.2 Violated in 2 structures by 0.03 A. Peak 9439 from nnoeabs.peaks (0.52, 9.05, 120.42 ppm; 6.30 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + H GLU 120 OK 100 100 100 100 4.6-6.1 9420/7474=94...(8) Violated in 0 structures by 0.00 A. Peak 9440 from nnoeabs.peaks (6.75, 9.05, 120.42 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 9441 from nnoeabs.peaks (7.13, 9.05, 120.42 ppm; 5.49 A): 2 out of 2 assignments used, quality = 0.94: QE PHE 45 + H GLU 120 OK 89 96 95 98 4.7-6.7 9427/7474=83...(6) QD TYR 117 + H GLU 120 OK 46 96 100 48 4.8-5.6 9443/7493=44, 9426/9436=7 Violated in 0 structures by 0.00 A. Peak 9443 from nnoeabs.peaks (7.15, 8.54, 116.13 ppm; 4.84 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 117 - H CYS 121 poor 19 98 75 26 4.2-6.2 9425/9451=17, 9441/7493=10 Violated in 14 structures by 0.36 A. Peak 9447 from nnoeabs.peaks (1.96, 8.54, 116.13 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.89: HB3 GLU 122 + H CYS 121 OK 89 89 100 100 4.0-4.7 4073/3.1=77, ~7513=73...(13) HB3 ARG 124 - H CYS 121 lone 16 90 90 20 4.8-6.5 9484/9450=9, 9484/9450=7...(4) Violated in 0 structures by 0.00 A. Peak 9448 from nnoeabs.peaks (1.71, 8.54, 116.13 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.32: HB2 LYS 85 + H LYS 85 OK 32 32 100 100 2.9-3.6 3.9=87, 3.0/2604=48...(27) HB3 GLU 81 - H LYS 85 poor 15 30 50 - 4.1-6.0 HD2 LYS 86 - H LYS 85 poor 10 33 30 - 3.8-5.7 HG3 ARG 89 - H LYS 85 far 0 32 0 - 9.1-13.1 HB3 ARG 109 - H LYS 85 far 0 34 0 - 9.5-11.9 HB2 ARG 49 - H CYS 121 far 0 60 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 9449 from nnoeabs.peaks (1.51, 8.54, 116.13 ppm; 5.18 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLU 122 + H CYS 121 OK 100 100 100 100 4.9-6.0 7513/3.1=96, ~7514=69...(13) HG3 LYS 85 + H LYS 85 OK 32 32 100 100 2.2-3.3 5.1=100 QB ALA 135 + H LYS 85 OK 30 30 100 98 4.8-5.9 10034/3.6=75...(6) HB2 LYS 123 + H CYS 121 OK 29 99 30 98 5.5-8.5 4105/3.6=66, 3.9/7521=56...(8) HG3 LYS 76 - H LYS 85 far 0 27 0 - 7.1-8.6 HD2 LYS 76 - H LYS 85 far 0 23 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 9450 from nnoeabs.peaks (0.78, 8.54, 116.13 ppm; 5.49 A): 3 out of 11 assignments used, quality = 0.70: QG2 THR 74 + H CYS 121 OK 42 100 65 64 5.5-7.6 9438/7493=34...(6) QG1 VAL 80 + H LYS 85 OK 29 29 100 99 5.3-6.1 9964/3.1=73, 8852/4.7=50...(10) QD2 LEU 126 + H CYS 121 OK 27 97 45 61 3.9-8.7 9438/7493=20...(9) QD1 LEU 79 - H LYS 85 far 0 37 0 - 7.1-7.8 QD1 LEU 79 - H CYS 121 far 0 100 0 - 7.3-9.1 QG2 VAL 73 - H LYS 85 far 0 21 0 - 8.1-8.7 QD1 ILE 136 - H LYS 85 far 0 22 0 - 8.1-10.4 QG2 VAL 73 - H CYS 121 far 0 71 0 - 9.0-10.4 QG1 VAL 80 - H CYS 121 far 0 90 0 - 9.0-10.1 QD2 LEU 126 - H LYS 85 far 0 34 0 - 9.5-12.0 QD1 ILE 136 - H CYS 121 far 0 73 0 - 9.5-10.8 Violated in 1 structures by 0.01 A. Peak 9451 from nnoeabs.peaks (4.28, 8.54, 116.13 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.86: HA PRO 118 + H CYS 121 OK 86 100 100 86 3.5-4.0 10315/7500=60...(5) HA ALA 135 - H LYS 85 far 0 24 0 - 6.7-7.9 HA3 GLY 78 - H CYS 121 far 0 100 0 - 7.4-9.7 HA3 GLY 78 - H LYS 85 far 0 36 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 9452 from nnoeabs.peaks (0.39, 7.64, 119.50 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 123 + H GLU 122 OK 100 100 100 100 4.3-5.3 7533/3.1=89, 10328=67...(21) QD2 LEU 132 - H GLU 122 far 0 100 0 - 7.4-9.0 Violated in 1 structures by 0.01 A. Peak 9460 from nnoeabs.peaks (1.70, 7.64, 119.50 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 9475 from nnoeabs.peaks (0.66, 8.21, 115.50 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.72: QD1 LEU 126 + H ARG 124 OK 72 85 85 100 4.6-6.4 11072/7554=66...(18) HB3 LEU 116 - H ARG 124 far 0 78 0 - 7.8-11.4 Violated in 15 structures by 0.41 A. Peak 9476 from nnoeabs.peaks (0.80, 8.21, 115.50 ppm; 4.72 A): 2 out of 3 assignments used, quality = 0.77: QD2 LEU 126 + H ARG 124 OK 63 97 65 100 3.9-7.2 9993/3.0=79, 2.1/9475=70...(16) QG2 THR 74 + H ARG 124 OK 39 87 50 89 4.9-6.6 9484/7552=27...(11) QD1 LEU 79 - H ARG 124 far 0 83 0 - 9.4-11.3 Violated in 8 structures by 0.18 A. Peak 9487 from nnoeabs.peaks (3.77, 8.21, 115.50 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.32: HA2 GLY 125 + H ARG 124 OK 32 100 100 32 4.4-5.4 10317/9488=32 Violated in 11 structures by 0.07 A. Peak 9488 from nnoeabs.peaks (4.18, 8.21, 115.50 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.75: HA GLU 120 + H ARG 124 OK 53 85 100 62 2.9-4.3 4105/4.2=26...(8) HA CYS 121 + H ARG 124 OK 47 100 60 78 3.6-5.3 3.6/10336=34, 10314=33...(8) HA3 GLY 125 - H ARG 124 far 0 63 0 - 4.7-6.1 HG1 THR 74 - H ARG 124 far 0 96 0 - 8.6-10.3 HA PHE 38 - H ARG 124 far 0 95 0 - 9.5-12.3 Violated in 1 structures by 0.00 A. Peak 9489 from nnoeabs.peaks (1.47, 8.23, 109.39 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.93: HG LEU 126 + H GLY 125 OK 93 100 95 98 2.9-6.6 7577/7571=64...(12) HB3 LYS 123 - H GLY 125 far 5 90 5 - 4.8-7.5 Violated in 6 structures by 0.26 A. Peak 9490 from nnoeabs.peaks (0.81, 8.23, 109.39 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 126 + H GLY 125 OK 89 89 100 100 2.1-5.1 2.1/9489=85, 9954/3.6=68...(16) QG2 THR 74 + H GLY 125 OK 35 73 55 87 4.3-6.9 4296/9489=28...(11) QD1 LEU 79 - H GLY 125 far 0 68 0 - 8.9-11.6 QG1 VAL 80 - H GLY 125 far 0 97 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 9491 from nnoeabs.peaks (0.66, 8.23, 109.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 126 + H GLY 125 OK 73 73 100 100 2.3-5.5 2.1/9489=100...(16) HB3 LEU 116 - H GLY 125 far 0 89 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 9498 from nnoeabs.peaks (2.45, 8.30, 115.99 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 131 + H ASN 128 OK 99 100 100 99 2.9-4.1 1.8/9500=57, 2.9/9499=39...(17) HG3 GLU 131 + H ASN 128 OK 24 97 25 98 2.3-6.2 1.8/9499=47, 2.9/9500=44...(17) Violated in 7 structures by 0.04 A. Peak 9499 from nnoeabs.peaks (2.26, 8.30, 115.99 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.57: HG2 GLU 131 + H ASN 128 OK 57 96 60 100 3.5-5.9 10395=73, 2.9/9500=68...(15) HG3 GLU 81 - H ASN 128 far 0 71 0 - 6.2-10.7 HG3 PRO 129 - H ASN 128 far 0 100 0 - 6.5-6.7 HB3 MET 113 - H ASN 128 far 0 98 0 - 9.1-13.1 Violated in 13 structures by 0.69 A. Peak 9500 from nnoeabs.peaks (2.10, 8.30, 115.99 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.73: HB2 GLU 131 + H ASN 128 OK 73 98 75 100 3.4-5.2 1.8/9498=69, 2.9/9499=51...(15) HB2 PRO 129 - H ASN 128 far 0 85 0 - 7.2-7.5 Violated in 16 structures by 0.44 A. Peak 9508 from nnoeabs.peaks (3.94, 7.72, 115.38 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.78: HD3 PRO 129 + HD21 ASN 128 OK 70 99 70 100 4.5-6.3 9525/3.4=77...(35) HD2 PRO 129 + HD21 ASN 128 OK 28 93 30 100 4.8-6.3 10274/7606=66...(37) Violated in 4 structures by 0.01 A. Peak 9509 from nnoeabs.peaks (3.92, 7.00, 115.38 ppm; 6.04 A): 2 out of 2 assignments used, quality = 0.93: HD3 PRO 129 + HD22 ASN 128 OK 80 89 90 100 5.7-7.0 4.8/7612=89, 9525/3.4=80...(34) HD2 PRO 129 + HD22 ASN 128 OK 65 100 65 100 5.8-7.1 10274/7612=94...(34) Violated in 0 structures by 0.00 A. Peak 9510 from nnoeabs.peaks (2.44, 7.00, 115.38 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.98: HB3 GLU 131 + HD22 ASN 128 OK 95 96 100 100 3.0-4.0 2.9/9511=46, 1.8/9512=42...(30) HG3 GLU 131 + HD22 ASN 128 OK 60 100 60 100 2.6-5.1 1.8/9511=56, 10401=44...(26) Violated in 0 structures by 0.00 A. Peak 9511 from nnoeabs.peaks (2.28, 7.00, 115.38 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.89: HG2 GLU 131 + HD22 ASN 128 OK 89 99 90 100 2.9-5.7 9514/1.7=68...(23) HG3 PRO 129 - HD22 ASN 128 far 0 85 0 - 7.4-7.9 HG3 GLU 81 - HD22 ASN 128 far 0 100 0 - 7.4-12.6 HG2 GLU 120 - HD22 ASN 128 far 0 89 0 - 9.4-14.3 Violated in 9 structures by 0.29 A. Peak 9512 from nnoeabs.peaks (2.10, 7.00, 115.38 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + HD22 ASN 128 OK 98 98 100 100 4.1-5.3 2.9/9511=78...(29) HB2 PRO 129 - HD22 ASN 128 far 0 85 0 - 8.9-9.4 Violated in 6 structures by 0.04 A. Peak 9513 from nnoeabs.peaks (2.45, 7.72, 115.38 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 131 + HD21 ASN 128 OK 99 99 100 100 1.9-4.2 9510/1.7=51, 2.9/9514=49...(33) HG3 GLU 131 + HD21 ASN 128 OK 89 99 90 100 2.1-5.9 1.8/9514=58...(30) Violated in 1 structures by 0.00 A. Peak 9514 from nnoeabs.peaks (2.29, 7.72, 115.38 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.93: HG2 GLU 131 + HD21 ASN 128 OK 93 93 100 100 2.1-4.6 9511/1.7=86, ~10401=60...(25) HG3 PRO 129 - HD21 ASN 128 far 0 71 0 - 6.0-6.7 HG3 GLU 81 - HD21 ASN 128 far 0 100 0 - 8.1-13.4 HG3 GLU 120 - HD21 ASN 128 far 0 65 0 - 9.0-14.5 HG2 GLU 120 - HD21 ASN 128 far 0 97 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 9523 from nnoeabs.peaks (0.90, 8.30, 115.99 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + H ASN 128 OK 100 100 100 100 2.1-4.1 9962=65, 9991/7597=62...(12) Violated in 0 structures by 0.00 A. Peak 9545 from nnoeabs.peaks (2.45, 8.68, 117.41 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.97: HB3 GLU 131 + H ASN 130 OK 97 99 100 97 4.3-4.7 4447/7628=56...(10) HG3 GLU 131 + H ASN 130 OK 24 99 25 95 4.4-6.5 4461/7628=65...(9) HG2 GLN 133 - H ASN 130 far 0 68 0 - 7.9-8.7 HG3 GLN 133 - H ASN 130 far 0 65 0 - 8.6-9.2 HB3 PRO 118 - H ASN 130 far 0 60 0 - 9.8-12.7 Violated in 20 structures by 0.28 A. Peak 9546 from nnoeabs.peaks (4.13, 8.68, 117.41 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 131 + H ASN 130 OK 99 99 100 100 5.2-5.3 3.0/7628=100...(8) HA3 GLY 125 - H ASN 130 far 0 85 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 9547 from nnoeabs.peaks (0.80, 7.73, 121.57 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 80 + H LEU 132 OK 100 100 100 100 3.3-4.1 2.1/9548=91, 8760/3.6=65...(28) QD1 LEU 79 - H LEU 132 far 4 83 5 - 4.7-8.0 QD2 LEU 126 - H LEU 132 far 0 97 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 9548 from nnoeabs.peaks (0.90, 7.73, 121.57 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 80 + H LEU 132 OK 99 99 100 100 2.4-2.8 8763=78, 8748/2.8=64...(25) QG2 ILE 136 - H LEU 132 far 0 85 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 9549 from nnoeabs.peaks (1.95, 8.18, 122.13 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.73: HB3 LEU 132 + H GLU 131 OK 73 73 100 100 4.5-4.7 3.6/7659=85, 3.8/7655=67...(6) Violated in 0 structures by 0.00 A. Peak 9550 from nnoeabs.peaks (1.50, 8.18, 122.13 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.73: QB ALA 134 + H GLU 131 OK 73 73 100 100 4.4-5.2 10425/7659=66...(10) QB ALA 135 - H GLU 131 far 0 83 0 - 6.2-6.7 Violated in 19 structures by 0.27 A. Peak 9551 from nnoeabs.peaks (1.28, 8.18, 122.13 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 132 + H GLU 131 OK 81 81 100 100 5.3-5.7 3.6/7659=95, 1.8/9549=93...(9) HG LEU 79 - H GLU 131 far 0 68 0 - 8.6-9.9 Violated in 17 structures by 0.05 A. Peak 9552 from nnoeabs.peaks (0.89, 8.18, 122.13 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 80 + H GLU 131 OK 99 99 100 100 4.1-4.6 9958=96, 8763/7659=83...(18) Violated in 0 structures by 0.00 A. Peak 9553 from nnoeabs.peaks (0.82, 8.18, 122.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 80 + H GLU 131 OK 81 81 100 100 4.4-5.2 2.1/9552=100...(14) QD2 LEU 126 - H GLU 131 far 0 65 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 9564 from nnoeabs.peaks (2.68, 7.73, 121.57 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 CYS 121 - H LEU 132 far 11 73 15 - 7.5-10.5 HB2 ASP 137 - H LEU 132 far 0 97 0 - 8.8-10.9 HB2 ASN 84 - H LEU 132 far 0 57 0 - 8.9-11.0 Violated in 20 structures by 0.89 A. Peak 9588 from nnoeabs.peaks (2.83, 7.73, 121.57 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASN 130 + H LEU 132 OK 99 99 100 100 4.7-5.0 4423/7659=88...(10) Violated in 0 structures by 0.00 A. Peak 9589 from nnoeabs.peaks (2.96, 7.73, 121.57 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.92: HB3 ASN 130 + H LEU 132 OK 78 78 100 100 4.9-5.1 1.8/9588=100...(11) HB3 ASN 128 + H LEU 132 OK 65 65 100 99 3.9-6.0 10357/7659=51...(11) Violated in 0 structures by 0.00 A. Peak 9590 from nnoeabs.peaks (3.86, 7.73, 121.57 ppm; 5.69 A): 2 out of 2 assignments used, quality = 0.97: HB2 SER 127 + H LEU 132 OK 89 90 100 99 4.7-6.5 8747/9548=84...(8) HA GLN 133 + H LEU 132 OK 68 68 100 100 5.4-5.5 2.8/7671=100...(7) Violated in 0 structures by 0.00 A. Peak 9603 from nnoeabs.peaks (2.77, 7.79, 114.47 ppm; 6.45 A): 1 out of 3 assignments used, quality = 0.47: HB3 ASP 137 + HE22 GLN 133 OK 47 78 60 100 5.3-8.3 3.0/10441=91...(6) HG3 MET 113 - HE22 GLN 133 poor 17 85 25 78 5.7-9.8 ~10249=50, 9670/9608=41...(4) HE2 LYS 114 - HE22 GLN 133 far 5 98 5 - 7.2-13.7 Violated in 13 structures by 0.65 A. Peak 9604 from nnoeabs.peaks (2.76, 7.69, 119.76 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.90: HB3 ASP 137 + H ALA 134 OK 90 90 100 100 4.8-6.0 9641/7723=93...(18) HG3 MET 113 - H ALA 134 far 0 95 0 - 8.4-11.6 HB3 ASN 84 - H ALA 134 far 0 85 0 - 8.7-10.6 Violated in 11 structures by 0.15 A. Peak 9606 from nnoeabs.peaks (1.94, 7.79, 114.47 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.68: HB ILE 136 + HE22 GLN 133 OK 68 68 100 100 2.5-4.8 2.1/9607=91, 2.5/9608=72...(13) HB3 LEU 132 - HE22 GLN 133 far 0 93 0 - 6.1-8.1 HB2 ARG 140 - HE22 GLN 133 far 0 97 0 - 6.9-9.0 HG13 ILE 83 - HE22 GLN 133 far 0 73 0 - 9.2-12.3 Violated in 4 structures by 0.04 A. Peak 9607 from nnoeabs.peaks (0.88, 7.79, 114.47 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.80: QG2 ILE 136 + HE22 GLN 133 OK 80 100 80 99 3.4-4.6 9665/1.7=69, 10456=62...(11) QG2 ILE 83 - HE22 GLN 133 far 0 68 0 - 6.1-9.0 QG2 VAL 80 - HE22 GLN 133 far 0 96 0 - 7.2-8.8 Violated in 15 structures by 0.45 A. Peak 9608 from nnoeabs.peaks (0.77, 7.79, 114.47 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 136 + HE22 GLN 133 OK 97 97 100 100 2.6-4.5 4617/9607=82, 10453=75...(16) QD1 LEU 79 - HE22 GLN 133 far 0 92 0 - 7.5-10.0 Violated in 3 structures by 0.01 A. Peak 9609 from nnoeabs.peaks (1.94, 6.81, 114.47 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: HB2 ARG 140 - HE21 GLN 133 far 0 89 0 - 6.2-10.0 HB3 LEU 132 - HE21 GLN 133 far 0 83 0 - 6.6-7.5 Violated in 20 structures by 1.61 A. Peak 9610 from nnoeabs.peaks (0.91, 6.81, 114.47 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.67: QG2 ILE 136 + HE21 GLN 133 OK 67 71 95 100 3.3-5.5 9665=53, 9617/7695=43...(14) QG2 VAL 80 - HE21 GLN 133 far 0 93 0 - 7.5-8.2 Violated in 1 structures by 0.08 A. Peak 9611 from nnoeabs.peaks (0.88, 7.69, 119.76 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 136 + H ALA 134 OK 99 99 100 100 6.5-6.7 4611/7725=99...(11) QG2 VAL 80 + H ALA 134 OK 89 89 100 100 5.0-5.2 9555/7711=88, ~9621=81...(12) QG2 ILE 83 + H ALA 134 OK 76 81 100 94 6.1-7.3 9998/9657=71...(5) Violated in 0 structures by 0.00 A. Peak 9612 from nnoeabs.peaks (0.77, 7.69, 119.76 ppm; 6.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 136 + H ALA 134 OK 97 97 100 100 3.9-4.6 9618/7715=97...(19) QD1 LEU 79 - H ALA 134 far 5 92 5 - 6.1-9.3 Violated in 0 structures by 0.00 A. Peak 9621 from nnoeabs.peaks (0.79, 8.04, 118.25 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.68: QG1 VAL 80 + H GLN 133 OK 68 98 70 99 4.8-5.7 2.1/9622=65, 8760/3.8=62...(12) QD1 LEU 79 - H GLN 133 far 5 99 5 - 5.0-8.3 QD2 LEU 126 - H GLN 133 far 0 100 0 - 9.1-13.4 Violated in 20 structures by 0.74 A. Peak 9622 from nnoeabs.peaks (0.91, 8.04, 118.25 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 80 + H GLN 133 OK 93 93 100 100 4.3-4.4 9548/7671=84...(15) QG2 ILE 136 - H GLN 133 far 0 71 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 9623 from nnoeabs.peaks (1.49, 8.04, 118.25 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 134 + H GLN 133 OK 92 92 100 100 4.2-4.4 9660=86, 2.9/7714=75...(13) QB ALA 135 - H GLN 133 far 3 60 5 - 4.7-5.0 Violated in 20 structures by 0.48 A. Peak 9629 from nnoeabs.peaks (0.87, 7.85, 122.13 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.97: QG2 ILE 83 + H ALA 135 OK 87 92 95 100 4.1-5.2 10017/4587=76...(27) QG2 VAL 80 + H ALA 135 OK 76 76 100 100 4.3-4.6 ~9627=47, ~9627=47...(20) QG2 ILE 136 - H ALA 135 far 0 96 0 - 5.8-5.9 QG2 ILE 56 - H TRP 17 far 0 42 0 - 7.3-13.0 QG2 ILE 101 - H TRP 17 far 0 37 0 - 8.2-19.2 Violated in 3 structures by 0.00 A. Peak 9630 from nnoeabs.peaks (0.78, 7.85, 122.13 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 80 + H ALA 135 OK 93 93 100 100 3.2-4.3 9627/4587=84...(20) QD1 ILE 136 + H ALA 135 OK 68 68 100 100 3.2-4.2 2.5/9633=61, 4.8/7743=47...(33) QD1 LEU 79 - H ALA 135 far 0 100 0 - 5.2-8.0 Violated in 0 structures by 0.00 A. Peak 9631 from nnoeabs.peaks (0.61, 7.85, 122.13 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.63: QD1 LEU 132 + H ALA 135 OK 63 63 100 100 3.7-4.3 9628/4587=67...(22) QD2 LEU 79 - H ALA 135 far 0 100 0 - 6.6-7.7 QD1 ILE 56 - H TRP 17 far 0 32 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 9633 from nnoeabs.peaks (1.93, 7.85, 122.13 ppm; 4.39 A): 1 out of 9 assignments used, quality = 0.81: HB ILE 136 + H ALA 135 OK 81 81 100 100 4.7-5.0 3.9/7743=69, 3.0/9656=52...(33) HG2 PRO 12 - H TRP 17 far 2 41 5 - 5.1-13.6 HG3 PRO 12 - H TRP 17 far 2 39 5 - 4.3-13.6 HB3 LEU 132 - H ALA 135 far 0 98 0 - 5.4-5.5 HB2 LYS 61 - H TRP 17 far 0 25 0 - 6.3-18.6 HB2 GLN 62 - H TRP 17 far 0 41 0 - 7.2-18.7 HG13 ILE 83 - H ALA 135 far 0 85 0 - 7.4-8.4 HB ILE 56 - H TRP 17 far 0 28 0 - 7.4-14.5 HB2 ARG 140 - H ALA 135 far 0 99 0 - 8.3-9.6 Violated in 20 structures by 0.44 A. Peak 9634 from nnoeabs.peaks (2.15, 7.85, 122.13 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLN 133 + H ALA 135 OK 100 100 100 100 4.9-5.1 9638/4578=81...(25) HB2 GLN 133 + H ALA 135 OK 100 100 100 100 5.5-5.8 4.5/7724=74, 3.0/7730=69...(25) HB2 GLN 25 - H TRP 17 far 0 31 0 - 8.0-16.1 HG2 GLU 81 - H ALA 135 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 9635 from nnoeabs.peaks (2.43, 7.85, 122.13 ppm; 6.49 A): 4 out of 5 assignments used, quality = 1.00: HG3 GLU 131 + H ALA 135 OK 99 99 100 100 5.7-7.2 9561/4578=94...(8) HG2 GLN 133 + H ALA 135 OK 93 93 100 100 6.4-6.9 4.0/7730=87, 4.5/7692=86...(21) HG3 GLN 133 + H ALA 135 OK 92 92 100 100 5.2-5.8 4.0/7730=87, 4.5/7692=86...(23) HB3 GLU 131 + H ALA 135 OK 87 87 100 100 6.0-6.6 3.0/10391=95, ~7711=68...(11) HG2 MET 11 - H TRP 17 far 0 42 0 - 7.8-16.3 Violated in 0 structures by 0.00 A. Peak 9647 from nnoeabs.peaks (1.91, 7.69, 119.76 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 136 + H ALA 134 OK 100 100 100 100 5.4-5.6 4528/7715=79...(14) HB3 LEU 132 + H ALA 134 OK 96 96 100 100 4.8-5.0 3.8/7714=82, 2.9/7713=59...(16) HB2 ARG 140 - H ALA 134 far 0 92 0 - 9.3-10.7 HG13 ILE 83 - H ALA 134 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 9652 from nnoeabs.peaks (2.75, 8.22, 118.96 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 137 + H ILE 136 OK 100 100 100 100 4.4-5.1 7768/7759=89...(16) HG3 MET 113 - H ILE 136 far 0 100 0 - 7.0-9.9 Violated in 11 structures by 0.19 A. Peak 9656 from nnoeabs.peaks (3.71, 7.85, 122.13 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + H ALA 135 OK 100 100 100 100 5.2-5.3 2.9/7743=96...(19) Violated in 20 structures by 0.22 A. Peak 9680 from nnoeabs.peaks (0.61, 8.22, 118.96 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 132 + H ILE 136 OK 73 73 100 100 3.4-4.0 9685/4635=70...(18) QD2 LEU 79 - H ILE 136 far 0 99 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 9694 from nnoeabs.peaks (1.50, 8.45, 121.14 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.95: QB ALA 134 + H ASP 137 OK 81 81 100 100 4.5-4.8 2.1/4571=77...(16) QB ALA 135 + H ASP 137 OK 76 76 100 100 4.4-4.8 2.1/7758=74, 3.7/7759=63...(18) Violated in 17 structures by 0.05 A. Peak 9697 from nnoeabs.peaks (1.90, 8.14, 115.13 ppm; 4.08 A): 2 out of 6 assignments used, quality = 0.65: HB2 ARG 140 + H SER 138 OK 53 73 80 90 4.7-6.4 4712/7777=37...(9) HB ILE 136 + H SER 138 OK 25 98 25 100 4.8-5.3 7761/7776=73...(17) HB3 ARG 141 - H SER 138 poor 18 92 20 - 4.6-6.5 HB3 ARG 140 - H SER 138 far 0 97 0 - 6.4-7.2 HG13 ILE 83 - H SER 138 far 0 97 0 - 9.0-9.8 HB3 LEU 132 - H SER 138 far 0 81 0 - 9.7-10.1 Violated in 20 structures by 0.40 A. Peak 9698 from nnoeabs.peaks (1.75, 8.14, 115.13 ppm; 4.88 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 140 - H SER 138 poor 20 99 20 - 4.4-6.7 HB ILE 83 - H SER 138 far 0 99 0 - 6.8-7.6 HB3 ARG 144 - H SER 138 far 0 90 0 - 9.5-17.6 HB3 ARG 109 - H SER 138 far 0 73 0 - 9.5-10.7 Violated in 17 structures by 0.90 A. Peak 9699 from nnoeabs.peaks (1.50, 8.14, 115.13 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.73: QB ALA 134 + H SER 138 OK 59 68 90 96 4.5-4.8 2.1/10448=59...(9) QB ALA 135 + H SER 138 OK 34 87 40 98 4.6-4.8 2.1/4583=57...(11) Violated in 20 structures by 0.34 A. Peak 9700 from nnoeabs.peaks (1.41, 8.14, 115.13 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: HG2 LYS 86 - H SER 138 far 0 81 0 - 8.7-11.1 Violated in 20 structures by 4.90 A. Peak 9701 from nnoeabs.peaks (0.98, 8.14, 115.13 ppm; 4.53 A): 0 out of 1 assignment used, quality = 0.00: HG12 ILE 136 - H SER 138 far 0 93 0 - 5.7-6.5 Violated in 20 structures by 1.59 A. Peak 9702 from nnoeabs.peaks (0.90, 8.14, 115.13 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.24: QG2 ILE 136 + H SER 138 OK 24 81 30 100 4.8-5.3 4.3/7776=55...(19) QG2 VAL 80 - H SER 138 far 0 97 0 - 8.1-8.5 Violated in 20 structures by 1.03 A. Peak 9712 from nnoeabs.peaks (3.02, 8.14, 115.13 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 9714 from nnoeabs.peaks (7.32, 8.14, 115.13 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 9725 from nnoeabs.peaks (1.91, 7.93, 119.91 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.97: HB2 ARG 140 + H ASN 139 OK 96 96 100 100 4.2-5.0 7824/3.1=75, ~7825=54...(19) HB3 ARG 141 + H ASN 139 OK 41 65 80 79 4.3-5.7 9717/3.6=51, 4723/3.1=19...(10) HB ILE 136 - H ASN 139 far 0 100 0 - 5.4-5.7 HB3 ARG 140 - H ASN 139 far 0 76 0 - 5.7-6.0 HG13 ILE 83 - H ASN 139 far 0 100 0 - 8.0-8.8 HB2 LYS 86 - H ASN 139 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 9726 from nnoeabs.peaks (1.54, 7.93, 119.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 135 + H ASN 139 OK 92 92 100 100 4.9-5.3 9693/7787=92...(10) HG2 ARG 109 - H ASN 139 poor 7 71 45 21 6.5-9.6 ~4977=9, ~4985=9, 9740/4.0=2 Violated in 0 structures by 0.00 A. Peak 9727 from nnoeabs.peaks (0.89, 7.93, 119.91 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QG2 ILE 136 + H ASN 139 OK 99 99 100 100 4.3-4.8 4612/7787=64...(11) QG2 VAL 80 - H ASN 139 far 0 100 0 - 8.8-9.4 Violated in 20 structures by 0.36 A. Peak 9730 from nnoeabs.peaks (1.87, 6.95, 114.43 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 141 - HD21 ASN 139 far 0 92 0 - 5.6-8.8 HB3 ARG 140 - HD21 ASN 139 far 0 85 0 - 7.5-9.3 HB3 LYS 85 - HD21 ASN 139 far 0 97 0 - 7.6-10.9 HB2 ARG 144 - HD21 ASN 139 far 0 100 0 - 9.2-19.1 Violated in 20 structures by 2.23 A. Peak 9731 from nnoeabs.peaks (1.73, 6.95, 114.43 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.74: HD2 LYS 86 + HD21 ASN 139 OK 52 71 85 87 2.3-6.6 8853/9746=37...(9) HB ILE 83 + HD21 ASN 139 OK 46 65 70 100 4.4-5.7 2.1/9733=91, 9734/1.7=67...(13) HG3 ARG 140 - HD21 ASN 139 far 0 93 0 - 5.9-8.2 HB3 ARG 109 - HD21 ASN 139 far 0 100 0 - 7.0-9.2 HB2 LYS 85 - HD21 ASN 139 far 0 68 0 - 7.2-10.8 HB3 ARG 144 - HD21 ASN 139 far 0 100 0 - 8.6-18.3 HB3 GLU 81 - HD21 ASN 139 far 0 100 0 - 9.0-12.0 HB2 GLU 81 - HD21 ASN 139 far 0 95 0 - 9.6-11.9 Violated in 5 structures by 0.05 A. Peak 9732 from nnoeabs.peaks (1.53, 6.95, 114.43 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 135 + HD21 ASN 139 OK 99 100 100 100 3.9-4.5 9998/9733=76...(11) HG3 LYS 85 - HD21 ASN 139 far 0 99 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 9733 from nnoeabs.peaks (0.87, 6.95, 114.43 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.93: QG2 ILE 83 + HD21 ASN 139 OK 93 95 100 99 2.4-3.1 9737/1.7=58, 8835=43...(18) QG2 ILE 136 - HD21 ASN 139 far 0 93 0 - 4.9-6.7 QG2 VAL 80 - HD21 ASN 139 far 0 71 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 9734 from nnoeabs.peaks (1.73, 7.89, 114.43 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.78: HB ILE 83 + HD22 ASN 139 OK 78 78 100 100 4.6-5.1 2.1/9737=92, ~9733=74...(12) HG3 ARG 140 - HD22 ASN 139 far 0 98 0 - 6.4-8.3 HB3 ARG 109 - HD22 ASN 139 far 0 98 0 - 7.1-8.9 HB3 ARG 144 - HD22 ASN 139 far 0 100 0 - 7.9-17.6 HB3 GLU 81 - HD22 ASN 139 far 0 100 0 - 9.6-11.5 Violated in 18 structures by 0.18 A. Peak 9735 from nnoeabs.peaks (1.54, 7.89, 114.43 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 135 + HD22 ASN 139 OK 92 92 100 100 3.7-4.3 9732/1.7=74, 2.1/9748=57...(16) HG2 ARG 109 - HD22 ASN 139 far 0 71 0 - 5.9-8.8 HG3 LYS 85 - HD22 ASN 139 far 0 87 0 - 7.6-9.5 HD2 LYS 85 - HD22 ASN 139 far 0 60 0 - 9.5-11.4 HB3 LEU 79 - HD22 ASN 139 far 0 96 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 9736 from nnoeabs.peaks (1.91, 7.89, 114.43 ppm; 5.98 A): 4 out of 6 assignments used, quality = 0.96: HG13 ILE 83 + HD22 ASN 139 OK 65 100 65 100 6.1-7.1 3.2/9737=97, 3.0/9734=90...(11) HB2 LYS 86 + HD22 ASN 139 OK 52 100 55 94 5.4-7.9 2727/11562=49, ~11565=45...(8) HB2 ARG 140 + HD22 ASN 139 OK 51 96 55 98 6.1-8.0 7824/7822=74...(5) HB ILE 136 + HD22 ASN 139 OK 47 100 55 86 5.9-8.0 3.0/9750=53...(5) HB3 ARG 141 - HD22 ASN 139 poor 20 65 30 - 6.2-8.3 HB3 ARG 140 - HD22 ASN 139 far 0 76 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 9737 from nnoeabs.peaks (0.88, 7.89, 114.43 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.75: QG2 ILE 83 + HD22 ASN 139 OK 75 76 100 99 2.4-2.8 9733/1.7=80, 2.1/9734=48...(19) QG2 ILE 136 - HD22 ASN 139 far 0 100 0 - 4.9-6.7 QG2 VAL 80 - HD22 ASN 139 far 0 92 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 9738 from nnoeabs.peaks (0.89, 7.99, 120.42 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.96: QG2 ILE 136 + H ARG 140 OK 96 96 100 100 3.6-4.2 10457=71, 11575/7827=68...(17) Violated in 0 structures by 0.00 A. Peak 9743 from nnoeabs.peaks (3.08, 6.95, 114.43 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.97: HE2 LYS 86 + HD21 ASN 139 OK 88 95 100 93 2.3-5.4 10325/9732=45...(9) HE3 LYS 86 + HD21 ASN 139 OK 73 93 90 87 3.1-5.9 3.0/9731=38...(8) HB3 TRP 88 - HD21 ASN 139 far 0 97 0 - 7.3-11.6 Violated in 1 structures by 0.00 A. Peak 9744 from nnoeabs.peaks (4.01, 6.95, 114.43 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.99: HB3 SER 138 + HD21 ASN 139 OK 88 90 100 97 2.8-5.2 4.0/10492=42...(14) HB2 SER 138 + HD21 ASN 139 OK 88 90 100 97 2.7-4.3 10486/7802=50...(13) HA GLU 81 - HD21 ASN 139 far 0 99 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 9745 from nnoeabs.peaks (4.26, 6.95, 114.43 ppm; 4.02 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 135 + HD21 ASN 139 OK 98 100 100 98 3.8-4.5 2.1/9732=59...(10) HA SER 138 + HD21 ASN 139 OK 32 100 35 92 4.4-6.3 3.6/10491=42...(7) HA ARG 140 - HD21 ASN 139 far 0 95 0 - 6.3-7.9 HA ARG 141 - HD21 ASN 139 far 0 68 0 - 7.9-10.3 HA GLU 142 - HD21 ASN 139 far 0 92 0 - 8.8-11.0 Violated in 9 structures by 0.11 A. Peak 9746 from nnoeabs.peaks (4.45, 6.95, 114.43 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.61: HA ASN 84 + HD21 ASN 139 OK 61 85 80 90 2.3-5.0 9747/1.7=63...(8) HA ASP 137 - HD21 ASN 139 far 0 97 0 - 5.6-7.8 Violated in 9 structures by 0.33 A. Peak 9747 from nnoeabs.peaks (4.45, 7.89, 114.43 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.83: HA ASN 84 + HD22 ASN 139 OK 83 85 100 98 2.9-4.7 9746/1.7=88...(11) HA ASP 137 - HD22 ASN 139 far 0 97 0 - 5.9-8.0 Violated in 1 structures by 0.02 A. Peak 9748 from nnoeabs.peaks (4.27, 7.89, 114.43 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.96: HA ALA 135 + HD22 ASN 139 OK 93 96 100 97 3.5-4.5 2.1/9735=64, 9745/1.7=57...(9) HA SER 138 + HD22 ASN 139 OK 40 98 45 91 4.5-6.3 4.8/7808=43, ~10492=32...(8) HA ARG 140 - HD22 ASN 139 far 0 100 0 - 6.4-7.8 HA GLU 142 - HD22 ASN 139 far 0 71 0 - 8.4-10.9 Violated in 8 structures by 0.05 A. Peak 9749 from nnoeabs.peaks (3.98, 7.89, 114.43 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.97: HB2 SER 138 + HD22 ASN 139 OK 84 90 100 93 2.9-4.4 10486/7808=52, ~9744=29...(12) HB3 SER 138 + HD22 ASN 139 OK 83 90 100 92 2.8-4.4 ~9744=29, 10355/7808=26...(13) HA PHE 106 - HD22 ASN 139 far 0 76 0 - 7.1-9.3 HA3 GLY 143 - HD22 ASN 139 far 0 98 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 9750 from nnoeabs.peaks (3.69, 7.89, 114.43 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.98: HA ILE 136 + HD22 ASN 139 OK 94 95 100 99 3.1-5.4 4687/3.5=57, 4695/3.5=53...(10) HA ILE 83 + HD22 ASN 139 OK 65 65 100 100 4.0-5.6 3.2/9737=77, 3.0/9734=64...(12) Violated in 0 structures by 0.00 A. Peak 9751 from nnoeabs.peaks (3.99, 7.99, 120.42 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 138 + H ARG 140 OK 99 100 100 99 5.1-5.6 10486/7818=74...(16) HB3 SER 138 + H ARG 140 OK 93 100 95 99 4.9-5.7 7793/3.1=40, 3.0/7816=40...(17) HA3 GLY 143 - H ARG 140 far 0 83 0 - 6.4-9.9 HB2 SER 103 - H ARG 140 far 0 85 0 - 9.7-13.3 Violated in 4 structures by 0.03 A. Peak 9752 from nnoeabs.peaks (1.85, 8.27, 109.14 ppm; 5.63 A): 2 out of 2 assignments used, quality = 0.79: HB2 ARG 144 + H GLY 143 OK 66 73 90 100 4.9-6.6 4.0/7874=88, ~11637=56...(13) HB2 ARG 141 + H GLY 143 OK 37 73 90 56 4.8-7.5 7851/4.6=39, 4770/3.6=27 Violated in 2 structures by 0.00 A. Peak 9753 from nnoeabs.peaks (1.61, 8.27, 109.14 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.90: HG3 ARG 144 + H GLY 143 OK 73 100 75 98 2.3-6.2 4.9/7874=63, 3.0/9752=36...(11) HG2 ARG 144 + H GLY 143 OK 63 98 65 98 3.9-6.7 4.9/7874=63...(11) HG2 ARG 141 - H GLY 143 far 10 100 10 - 5.4-8.8 Violated in 9 structures by 0.06 A. Peak 9785 from nnoeabs.peaks (1.77, 7.87, 118.84 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.94: HG LEU 39 + H PHE 38 OK 94 100 100 94 4.5-4.9 6266/6249=66...(10) HB3 ARG 35 - H PHE 38 far 0 100 0 - 5.6-6.1 HD2 LYS 34 - H PHE 38 far 0 78 0 - 6.1-7.7 HD3 LYS 34 - H PHE 38 far 0 78 0 - 6.4-8.1 Violated in 20 structures by 0.57 A. Peak 9786 from nnoeabs.peaks (1.39, 7.87, 118.84 ppm; 5.39 A): 3 out of 3 assignments used, quality = 1.00: HB2 ARG 35 + H PHE 38 OK 97 97 100 99 5.7-6.0 3.0/6234=74...(13) HB3 LEU 39 + H PHE 38 OK 82 87 95 100 4.5-6.3 3.3/6249=95, 3.0/9785=88...(11) HG2 LYS 36 + H PHE 38 OK 24 89 30 90 6.1-7.0 4.6/10773=55...(5) Violated in 0 structures by 0.00 A. Peak 9788 from nnoeabs.peaks (0.66, 7.87, 118.84 ppm; 6.65 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 39 + H PHE 38 OK 99 99 100 100 5.4-5.8 2.1/9785=100...(13) QD2 LEU 66 - H PHE 38 far 0 98 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 9793 from nnoeabs.peaks (2.38, 7.82, 115.84 ppm; 6.14 A): 2 out of 3 assignments used, quality = 0.96: HG2 MET 46 + H SER 44 OK 89 100 100 89 4.8-5.9 5.1/6355=71, 9187/3.6=49...(4) HB2 GLN 47 + H SER 44 OK 63 63 100 100 5.3-6.5 ~1109=73, ~1109=61...(12) HG3 MET 11 - H SER 44 far 0 97 0 - 8.3-35.4 Violated in 0 structures by 0.00 A. Peak 9795 from nnoeabs.peaks (3.20, 8.54, 117.25 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.95: * HG3 MET 46 + H MET 46 OK 95 96 100 99 1.9-2.8 3.3/1082=51, 1.8/6388=47...(20) HB3 TYR 117 - H MET 46 far 0 92 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 9805 from nnoeabs.peaks (8.53, 7.66, 106.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.80: H LYS 48 + H GLY 50 OK 80 81 100 99 3.9-4.4 3.0/8187=80, 4.6/6472=66...(12) H MET 46 - H GLY 50 far 0 98 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 9811 from nnoeabs.peaks (2.40, 8.69, 121.53 ppm; 5.60 A): 3 out of 5 assignments used, quality = 1.00: QE MET 46 + H VAL 53 OK 93 93 100 100 2.8-4.7 10687=90, 10699/1396=87...(9) HG2 MET 46 + H VAL 53 OK 92 92 100 100 2.8-6.4 3.3/10687=76...(13) HG2 GLN 47 + H VAL 53 OK 24 78 65 48 5.1-7.0 10477/3.6=30, 452/3.9=12...(4) HG3 GLN 47 - H VAL 53 poor 11 78 40 35 5.6-7.3 10680/3.6=27, ~10981=10 HG3 MET 11 - H VAL 53 far 3 63 5 - 6.0-31.5 Violated in 0 structures by 0.00 A. Peak 9819 from nnoeabs.peaks (1.30, 7.73, 119.01 ppm; 5.71 A): 2 out of 3 assignments used, quality = 0.99: HG13 ILE 58 + H GLN 62 OK 94 95 100 100 4.3-6.3 3.2/8294=95...(11) HG12 ILE 58 + H GLN 62 OK 87 87 100 100 5.5-6.5 3.2/8294=95...(11) QB ALA 104 - H GLN 62 far 0 78 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 9837 from nnoeabs.peaks (0.57, 8.29, 127.59 ppm; 4.75 A): 4 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + H LEU 64 OK 98 98 100 100 4.1-5.3 10580=96, 3.1/9812=77...(7) QD1 ILE 58 + H LEU 64 OK 97 97 100 100 3.3-4.1 9812=94, 8284/3.6=76...(9) QD1 LEU 66 + H LEU 64 OK 64 99 85 76 3.9-6.3 9857/9851=54...(5) QD1 ILE 56 + H LEU 64 OK 39 63 85 74 4.1-6.2 9866/4.3=40...(6) Violated in 0 structures by 0.00 A. Peak 9853 from nnoeabs.peaks (0.78, 9.19, 124.99 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 95 + H ASP 65 OK 99 100 100 99 1.9-4.2 9931=79, 8730/6630=50...(16) QD2 LEU 72 - H ASP 65 far 0 83 0 - 7.0-9.4 QD1 LEU 72 - H ASP 65 far 0 73 0 - 7.0-10.1 QG2 VAL 73 - H ASP 65 far 0 68 0 - 8.0-9.1 Violated in 6 structures by 0.04 A. Peak 9867 from nnoeabs.peaks (6.96, 7.29, 113.07 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.43: QD PHE 38 + H PHE 67 OK 43 99 45 98 4.4-5.7 9868/2.8=62, 2.2/8397=50...(10) QD TYR 112 - H PHE 67 far 0 68 0 - 7.5-8.4 QD PHE 23 - H PHE 67 far 0 89 0 - 7.8-11.9 Violated in 20 structures by 0.96 A. Peak 9902 from nnoeabs.peaks (1.90, 8.30, 122.72 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: QE MET 68 + H VAL 71 OK 97 97 100 100 4.1-4.4 8455=96, 8425/6731=87...(16) HB3 LEU 69 + H VAL 71 OK 97 99 100 99 4.4-5.2 6706/6722=69...(12) Violated in 0 structures by 0.00 A. Peak 9929 from nnoeabs.peaks (7.16, 8.82, 121.54 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.27: QD TYR 117 + H LEU 79 OK 27 90 35 87 4.8-9.3 11416/4.2=59...(3) Violated in 19 structures by 1.67 A. Peak 9983 from nnoeabs.peaks (6.80, 7.63, 118.66 ppm; 4.97 A): 0 out of 3 assignments used, quality = 0.00: HZ2 TRP 88 - H VAL 82 far 4 83 5 - 5.9-6.5 H LYS 76 - H VAL 82 far 0 95 0 - 6.0-6.7 QE TYR 112 - H VAL 82 far 0 81 0 - 6.9-7.8 Violated in 20 structures by 0.40 A. Peak 9995 from nnoeabs.peaks (1.54, 7.90, 117.55 ppm; 4.44 A): 2 out of 8 assignments used, quality = 0.95: QB ALA 135 + H ILE 83 OK 89 89 100 100 3.7-4.5 9998/6911=78...(13) HG3 LYS 85 + H ILE 83 OK 60 83 90 80 4.9-5.7 ~6926=45, 8856/3.2=34...(5) HG2 ARG 109 - H ILE 83 poor 19 76 25 - 5.3-7.1 HB3 LEU 79 - H ILE 83 far 5 97 5 - 5.0-6.2 HD2 LYS 85 - H ILE 83 far 0 65 0 - 6.0-8.1 HG3 LYS 76 - H ILE 83 far 0 95 0 - 7.0-9.2 HD2 LYS 76 - H ILE 83 far 0 98 0 - 7.9-10.7 HB2 LEU 126 - H ILE 83 far 0 60 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 10025 from nnoeabs.peaks (9.54, 7.90, 117.55 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + H ILE 83 OK 100 100 100 100 3.9-4.5 8914/2.9=96...(15) Violated in 0 structures by 0.00 A. Peak 10030 from nnoeabs.peaks (8.56, 7.43, 110.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H LYS 85 + HD22 ASN 84 OK 100 100 100 100 4.6-5.0 3.1/6933=84...(9) Violated in 0 structures by 0.00 A. Peak 10036 from nnoeabs.peaks (0.72, 8.56, 116.66 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.79: QD1 LEU 87 + H LYS 85 OK 69 92 75 100 3.3-5.1 2.1/8906=57...(23) QD2 LEU 87 + H LYS 85 OK 33 93 35 100 4.1-6.5 8906=64, 8860/3.0=49...(23) QD1 LEU 108 - H LYS 85 far 0 76 0 - 9.1-11.0 Violated in 16 structures by 0.27 A. Peak 10037 from nnoeabs.peaks (-1.13, 8.56, 116.66 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + H LYS 85 OK 100 100 100 100 4.4-5.4 9982=100, 2.4/6949=91...(13) Violated in 14 structures by 0.08 A. Peak 10048 from nnoeabs.peaks (3.68, 7.55, 117.50 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 83 + H LYS 86 OK 93 95 100 98 3.1-3.7 10011/3.0=60...(10) HA ILE 136 - H LYS 86 far 0 65 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 10049 from nnoeabs.peaks (4.43, 7.55, 117.50 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 84 + H LYS 86 OK 99 99 100 100 3.9-4.2 8839=98, 3.6/6967=93...(10) Violated in 0 structures by 0.00 A. Peak 10057 from nnoeabs.peaks (7.21, 7.54, 118.45 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.93: HE3 TRP 88 + H TRP 88 OK 93 93 100 100 4.4-5.2 4.2/7016=74, 2822/3.0=74...(8) HE3 TRP 88 - H LEU 95 far 0 58 0 - 8.2-9.1 Violated in 5 structures by 0.04 A. Peak 10064 from nnoeabs.peaks (6.44, 9.54, 128.00 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + HE1 TRP 88 OK 96 96 100 100 5.0-5.0 5.0=99, 9985/8925=51...(12) Violated in 20 structures by 0.02 A. Peak 10066 from nnoeabs.peaks (1.39, 9.54, 128.00 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 109 + HE1 TRP 88 OK 99 99 100 100 2.2-4.7 11043/8923=64...(31) HB VAL 82 + HE1 TRP 88 OK 90 90 100 99 4.3-5.1 2.1/8925=77, ~8828=42...(17) HG2 LYS 86 - HE1 TRP 88 far 0 100 0 - 7.0-8.6 HG LEU 132 - HE1 TRP 88 far 0 97 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 10074 from nnoeabs.peaks (0.92, 7.75, 117.84 ppm; 4.39 A): 0 out of 2 assignments used, quality = 0.00: QG2 ILE 91 - H GLU 90 far 0 100 0 - 5.6-5.9 HB2 LEU 108 - H GLU 90 far 0 99 0 - 8.3-9.2 Violated in 20 structures by 1.25 A. Peak 10075 from nnoeabs.peaks (1.16, 7.75, 117.84 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 92 + H GLU 90 OK 99 99 100 100 4.7-5.4 9005/7048=80...(10) HB2 LEU 72 - H GLU 90 far 10 100 10 - 5.6-6.5 HG2 LYS 76 - H GLU 90 far 5 100 5 - 5.5-7.8 QD1 LEU 69 - H GLU 90 far 0 100 0 - 7.0-7.8 HB3 LEU 108 - H GLU 90 far 0 71 0 - 8.0-9.4 Violated in 18 structures by 0.19 A. Peak 10078 from nnoeabs.peaks (9.03, 7.75, 117.84 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 10085 from nnoeabs.peaks (1.16, 7.53, 120.51 ppm; 3.76 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 92 + H ILE 91 OK 99 99 100 100 3.8-4.5 9005=92, 7076/7067=66...(18) HB2 LEU 72 + H ILE 91 OK 93 100 100 93 3.7-4.5 8537/7059=41...(17) HG2 LYS 76 - H ILE 91 far 5 100 5 - 4.6-7.2 QD1 LEU 69 - H ILE 91 far 0 100 0 - 5.0-5.8 HB3 LEU 108 - H ILE 91 far 0 73 0 - 6.7-7.5 Violated in 2 structures by 0.01 A. Peak 10091 from nnoeabs.peaks (8.08, 7.62, 120.75 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + H LYS 93 OK 100 100 100 100 4.3-5.4 11692/2.9=94...(16) Violated in 10 structures by 0.05 A. Peak 10094 from nnoeabs.peaks (7.83, 8.67, 113.41 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + H THR 92 OK 93 93 100 100 3.8-4.6 7098/3.2=76...(11) Violated in 1 structures by 0.00 A. Peak 10103 from nnoeabs.peaks (1.28, 7.62, 120.75 ppm; 4.88 A): 3 out of 4 assignments used, quality = 0.88: HB3 LEU 97 + H LYS 93 OK 80 85 95 100 4.0-7.8 10105/3009=60...(18) QB ALA 104 + H LYS 93 OK 25 100 25 99 5.4-7.2 9197/3009=90...(7) QG2 THR 99 + H LYS 93 OK 21 89 30 78 4.4-10.1 10154=45, 8949/10068=37...(6) HG LEU 87 - H LYS 93 far 0 71 0 - 7.4-11.2 Violated in 2 structures by 0.02 A. Peak 10104 from nnoeabs.peaks (1.28, 8.67, 113.41 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.77: HB3 LEU 97 + H THR 92 OK 65 68 95 100 4.3-7.8 3.2/10136=47...(19) QB ALA 104 + H THR 92 OK 35 100 35 100 4.5-6.5 9197/7076=90...(9) QG2 THR 99 - H THR 92 far 0 73 0 - 5.8-11.3 HG LEU 87 - H THR 92 far 0 87 0 - 6.3-9.7 Violated in 8 structures by 0.12 A. Peak 10113 from nnoeabs.peaks (4.37, 7.54, 118.97 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.98: HA ASN 96 + H LEU 95 OK 98 99 100 100 4.3-4.8 7130/7123=83...(14) HA ASP 65 - H LEU 95 far 0 93 0 - 7.9-10.2 HA ASP 30 - H LEU 95 far 0 83 0 - 7.9-13.0 HA3 GLY 77 - H TRP 88 far 0 58 0 - 9.7-12.7 Violated in 20 structures by 0.53 A. Peak 10124 from nnoeabs.peaks (8.09, 7.60, 113.11 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.94: H ASN 96 + HD22 ASN 96 OK 94 95 100 100 4.0-4.5 3174/7145=84...(5) Violated in 0 structures by 0.00 A. Peak 10125 from nnoeabs.peaks (8.69, 7.65, 117.93 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: H THR 92 - H LEU 97 far 0 89 0 - 5.7-7.0 Violated in 20 structures by 1.42 A. Peak 10126 from nnoeabs.peaks (4.57, 8.08, 116.13 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 97 + H ASN 96 OK 92 92 100 100 4.0-4.9 2.9/7149=95, 3.0/9088=65...(13) HA PRO 98 - H ASN 96 far 0 83 0 - 6.3-7.9 HA MET 59 - H ASN 96 far 0 99 0 - 8.1-12.0 Violated in 3 structures by 0.01 A. Peak 10127 from nnoeabs.peaks (1.89, 7.65, 117.93 ppm; 4.53 A): 0 out of 6 assignments used, quality = 0.00: HB2 MET 59 - H LEU 97 far 7 71 10 - 4.9-8.2 HB3 LYS 93 - H LEU 97 far 0 100 0 - 6.1-8.0 HB ILE 101 - H LEU 97 far 0 99 0 - 6.9-9.1 QE MET 68 - H LEU 97 far 0 95 0 - 6.9-8.2 HB3 LEU 69 - H LEU 97 far 0 97 0 - 8.8-11.2 HB3 ARG 89 - H LEU 97 far 0 99 0 - 9.6-11.8 Violated in 20 structures by 0.86 A. Peak 10155 from nnoeabs.peaks (8.31, 7.73, 114.05 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: H THR 99 + H SER 100 OK 100 100 100 100 1.7-3.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 10165 from nnoeabs.peaks (0.90, 7.73, 114.05 ppm; 4.94 A): 2 out of 4 assignments used, quality = 0.98: QD1 ILE 101 + H SER 100 OK 92 97 95 100 2.2-6.1 3.2/9166=75, 9162/2.9=71...(16) QG2 ILE 101 + H SER 100 OK 75 95 80 99 5.1-5.9 2.1/9166=89, 4.0/7181=65...(11) QD1 LEU 97 - H SER 100 poor 18 92 20 - 5.1-8.5 HB2 LEU 64 - H SER 100 far 0 76 0 - 9.1-13.9 Violated in 1 structures by 0.00 A. Peak 10168 from nnoeabs.peaks (6.91, 7.43, 121.94 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 10175 from nnoeabs.peaks (4.12, 7.43, 121.94 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.84: HA THR 99 + H ILE 101 OK 84 89 100 94 3.4-4.2 10152=54, 3.6/7181=51...(9) Violated in 1 structures by 0.00 A. Peak 10188 from nnoeabs.peaks (0.89, 8.40, 115.87 ppm; 5.61 A): 2 out of 9 assignments used, quality = 0.99: QG2 ILE 101 + H SER 103 OK 96 96 100 100 1.8-4.6 9189/3.6=86, 9191/4.2=73...(13) QD1 ILE 101 + H SER 103 OK 87 98 95 93 4.4-6.5 10172/4.6=45, 10541=37...(12) QD1 LEU 97 - H SER 103 poor 19 93 20 - 5.4-9.7 QG1 VAL 53 - H LEU 116 poor 9 47 20 - 5.8-7.7 HB3 LEU 42 - H LEU 116 far 0 29 0 - 6.7-8.8 QG2 ILE 56 - H LEU 116 far 0 25 0 - 7.3-9.9 HB2 LEU 64 - H LEU 116 far 0 32 0 - 9.3-11.2 QG2 VAL 80 - H LEU 116 far 0 52 0 - 9.8-11.0 QD1 LEU 97 - H LEU 116 far 0 44 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 10212 from nnoeabs.peaks (7.36, 7.70, 117.43 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.89: H ARG 109 + H PHE 106 OK 89 90 100 98 4.7-5.2 7281/3.0=67...(8) Violated in 5 structures by 0.04 A. Peak 10213 from nnoeabs.peaks (0.76, 7.70, 117.43 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 108 + H PHE 106 OK 96 96 100 100 4.1-5.9 9221/7237=95...(11) QD2 LEU 108 - H PHE 106 far 3 63 5 - 6.3-7.1 QD1 LEU 79 - H PHE 106 far 0 76 0 - 8.2-10.5 QD1 ILE 136 - H PHE 106 far 0 100 0 - 8.4-11.3 QG2 VAL 73 - H PHE 106 far 0 100 0 - 9.1-10.0 Violated in 1 structures by 0.02 A. Peak 10214 from nnoeabs.peaks (3.73, 7.70, 117.43 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.92: HA THR 107 + H PHE 106 OK 92 92 100 100 5.0-5.4 3.0/7244=95...(8) HA LEU 108 - H PHE 106 far 0 100 0 - 6.9-7.3 HA ILE 136 - H PHE 106 far 0 85 0 - 7.9-10.8 Violated in 20 structures by 0.29 A. Peak 10217 from nnoeabs.peaks (4.02, 7.70, 117.43 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.91: HB2 SER 103 + H PHE 106 OK 91 99 100 91 3.3-4.1 10148/7239=46...(7) HB THR 107 - H PHE 106 poor 20 100 20 - 4.5-4.9 Violated in 6 structures by 0.07 A. Peak 10222 from nnoeabs.peaks (1.14, 8.15, 118.33 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 105 + H THR 107 OK 87 87 100 100 4.1-4.6 10211=73, 2.9/7231=72...(18) QG2 THR 92 - H THR 107 far 0 87 0 - 5.3-6.2 Violated in 14 structures by 0.11 A. Peak 10236 from nnoeabs.peaks (6.43, 7.34, 118.51 ppm; 6.05 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + H ARG 109 OK 100 100 100 100 4.1-5.1 2.5/9269=93, 9268/2.9=92...(17) Violated in 0 structures by 0.00 A. Peak 10239 from nnoeabs.peaks (1.21, 7.82, 114.50 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.99: QG2 THR 107 + H THR 110 OK 96 97 100 98 4.6-5.3 9286/7314=74...(9) HB3 LEU 108 + H THR 110 OK 68 73 95 97 4.9-6.0 4.4/7298=74, 3.6/7303=39...(11) Violated in 0 structures by 0.00 A. Peak 10247 from nnoeabs.peaks (6.83, 8.87, 118.99 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HZ2 TRP 88 + H MET 113 OK 97 97 100 100 5.0-6.3 9977/9316=99...(11) HE21 GLN 133 - H MET 113 far 0 65 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 10254 from nnoeabs.peaks (0.42, 8.87, 118.99 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.93: QD2 LEU 132 + H MET 113 OK 78 78 100 100 4.5-5.8 9328/7387=94...(11) HG2 LYS 114 + H MET 113 OK 65 65 100 100 4.9-7.4 2.9/9313=96, ~3776=90...(14) QG2 VAL 82 - H MET 113 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10287 from nnoeabs.peaks (7.16, 8.38, 115.59 ppm; 5.20 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 115 + H LEU 116 OK 100 100 100 100 5.2-6.0 7432/7433=80...(10) QD TYR 117 + H LEU 116 OK 28 95 30 97 4.5-6.5 7459/4.5=46...(14) QD PHE 106 - H SER 103 poor 18 36 50 - 4.6-7.0 Violated in 7 structures by 0.02 A. Peak 10288 from nnoeabs.peaks (6.91, 8.38, 115.59 ppm; 6.07 A): 1 out of 4 assignments used, quality = 0.85: QD TYR 112 + H LEU 116 OK 85 85 100 100 4.3-4.8 3.7/9381=92, 2.7/9379=63...(8) HE21 GLN 111 - H LEU 116 far 0 71 0 - 7.6-10.1 QD PHE 23 - H LEU 116 far 0 63 0 - 9.6-16.0 HE21 GLN 111 - H SER 103 far 0 30 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 10294 from nnoeabs.peaks (0.59, 8.38, 115.59 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 66 + H LEU 116 OK 97 97 100 100 3.2-5.1 9368/7433=79...(11) QD1 ILE 56 - H LEU 116 far 0 97 0 - 7.4-10.5 QD1 LEU 132 - H LEU 116 far 0 100 0 - 7.6-9.4 QG2 ILE 58 - H SER 103 far 0 49 0 - 9.3-12.6 Violated in 1 structures by 0.00 A. Peak 10300 from nnoeabs.peaks (0.63, 8.40, 120.32 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.57: QD2 LEU 79 + H TYR 117 OK 57 97 65 90 4.3-6.0 8716/4.5=50...(5) QD1 LEU 126 - H TYR 117 far 0 99 0 - 7.1-10.8 QD2 LEU 64 - H TYR 117 far 0 100 0 - 8.7-9.8 Violated in 19 structures by 0.66 A. Peak 10304 from nnoeabs.peaks (7.21, 7.86, 121.00 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 45 + H TYR 119 OK 94 95 100 100 3.9-5.7 2.2/9427=93...(10) HE3 TRP 17 - H TRP 17 poor 20 34 90 64 2.4-6.0 5.9=62, 5.1/6049=6 Violated in 4 structures by 0.04 A. Peak 10305 from nnoeabs.peaks (6.98, 7.86, 121.00 ppm; 5.27 A): 1 out of 5 assignments used, quality = 0.60: HZ PHE 45 + H TYR 119 OK 60 60 100 100 3.2-6.1 2.2/9427=96, 9429/2.8=75...(12) HH2 TRP 17 - H TRP 17 far 3 28 10 - 5.7-9.6 QD PHE 38 - H TYR 119 far 0 90 0 - 6.8-8.9 HD2 HIS 10 - H TRP 17 far 0 36 0 - 7.2-18.8 QE PHE 43 - H TYR 119 far 0 89 0 - 8.8-10.6 Violated in 2 structures by 0.07 A. Peak 10306 from nnoeabs.peaks (6.24, 7.86, 121.00 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 119 + H TYR 119 OK 98 98 100 100 3.9-6.2 4.5/7471=76, 4.5/7470=76...(5) HZ PHE 38 - H TYR 119 far 10 97 10 - 6.0-8.7 Violated in 15 structures by 0.36 A. Peak 10336 from nnoeabs.peaks (7.65, 8.21, 115.50 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.95: H GLU 122 + H ARG 124 OK 95 96 100 99 3.6-4.3 3.1/7540=90, 9452/4.8=42...(8) Violated in 0 structures by 0.00 A. Peak 10340 from nnoeabs.peaks (2.30, 7.46, 120.20 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.90: HG3 GLU 120 + H LEU 126 OK 71 90 90 87 2.9-6.1 10252/3.0=45...(12) HG2 GLU 120 + H LEU 126 OK 66 100 80 82 2.5-6.2 9494/7578=33, ~10252=33...(12) HG3 GLU 81 - H LEU 126 far 0 96 0 - 7.6-11.8 HG2 GLU 131 - H LEU 126 far 0 71 0 - 9.6-12.9 Violated in 2 structures by 0.03 A. Peak 10351 from nnoeabs.peaks (8.24, 8.97, 114.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: H GLY 125 + H SER 127 OK 98 98 100 100 3.8-6.2 4.6/7582=97...(6) H ARG 124 + H SER 127 OK 32 71 80 56 6.4-8.0 9475/10349=36, 9476/7588=30 H THR 74 - H SER 127 far 0 90 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 10354 from nnoeabs.peaks (8.20, 8.30, 115.99 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.90: H GLU 131 + H ASN 128 OK 90 90 100 100 4.1-4.6 10393=85, 4.0/9500=53...(16) H GLY 125 - H ASN 128 far 0 60 0 - 8.1-9.8 H ILE 136 - H ASN 128 far 0 89 0 - 9.3-11.1 H ARG 124 - H ASN 128 far 0 95 0 - 10.0-11.7 Violated in 17 structures by 0.24 A. Peak 10355 from nnoeabs.peaks (8.96, 8.30, 115.99 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + H ASN 128 OK 100 100 100 100 4.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 10365 from nnoeabs.peaks (0.92, 8.97, 114.17 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: QG2 VAL 80 + H SER 127 OK 78 78 100 99 3.9-5.4 9521/4.0=84, 9520/4.0=84...(4) Violated in 0 structures by 0.00 A. Peak 10366 from nnoeabs.peaks (0.81, 8.30, 115.99 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 80 + H ASN 128 OK 90 90 100 100 3.6-5.2 2.1/9523=93...(11) QD2 LEU 126 - H ASN 128 far 8 78 10 - 5.2-8.0 QG2 THR 74 - H ASN 128 far 0 60 0 - 8.1-9.9 Violated in 1 structures by 0.01 A. Peak 10373 from nnoeabs.peaks (8.18, 7.72, 115.38 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 131 + HD21 ASN 128 OK 100 100 100 100 2.7-4.6 10374/1.7=75...(14) Violated in 0 structures by 0.00 A. Peak 10374 from nnoeabs.peaks (8.20, 7.00, 115.38 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.93: H GLU 131 + HD22 ASN 128 OK 93 93 100 100 4.4-5.0 10373/1.7=66...(12) Violated in 3 structures by 0.02 A. Peak 10384 from nnoeabs.peaks (4.93, 7.64, 113.38 ppm; 4.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 10386 from nnoeabs.peaks (8.70, 7.64, 113.38 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.92: H ASN 130 + HD21 ASN 130 OK 92 92 100 100 3.4-4.8 10387/1.7=83...(10) Violated in 2 structures by 0.00 A. Peak 10387 from nnoeabs.peaks (8.70, 7.00, 113.38 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.92: H ASN 130 + HD22 ASN 130 OK 92 92 100 100 4.7-4.9 7627=77, 10386/1.7=75...(10) Violated in 20 structures by 0.13 A. Peak 10388 from nnoeabs.peaks (8.30, 8.68, 117.41 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H ASN 128 + H ASN 130 OK 99 99 100 100 4.8-5.5 10393/7628=75...(10) Violated in 19 structures by 0.25 A. Peak 10390 from nnoeabs.peaks (8.05, 8.68, 117.41 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.96: H GLN 133 + H ASN 130 OK 96 96 100 100 5.0-5.4 4414/2.9=91...(6) Violated in 0 structures by 0.00 A. Peak 10393 from nnoeabs.peaks (8.31, 8.18, 122.13 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H ASN 128 + H GLU 131 OK 100 100 100 100 4.1-4.6 10354=80, 9500/7650=55...(16) Violated in 20 structures by 0.32 A. Peak 10399 from nnoeabs.peaks (7.02, 8.18, 122.13 ppm; 5.36 A): 2 out of 2 assignments used, quality = 0.97: HD22 ASN 128 + H GLU 131 OK 83 83 100 100 4.4-5.0 1.7/10373=88...(12) HD22 ASN 130 + H GLU 131 OK 83 83 100 100 6.0-6.2 3.4/7646=89, 3.4/4423=87...(4) Violated in 0 structures by 0.00 A. Peak 10403 from nnoeabs.peaks (4.61, 7.73, 121.57 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 129 + H LEU 132 OK 99 100 100 99 3.7-3.9 9591/7669=50...(12) Violated in 13 structures by 0.03 A. Peak 10425 from nnoeabs.peaks (1.49, 7.73, 121.57 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 134 + H LEU 132 OK 93 93 100 99 4.5-4.9 4574/3.6=65...(10) Violated in 20 structures by 0.50 A. Peak 10435 from nnoeabs.peaks (8.06, 6.81, 114.47 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.81: H GLN 133 + HE21 GLN 133 OK 81 81 100 100 4.9-5.6 2.8/7695=87, ~7703=71...(9) Violated in 8 structures by 0.04 A. Peak 10436 from nnoeabs.peaks (8.21, 6.81, 114.47 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.95: H ILE 136 + HE21 GLN 133 OK 95 100 95 100 4.1-7.2 4611/9665=79...(9) H ARG 141 - HE21 GLN 133 far 0 93 0 - 7.7-12.4 Violated in 4 structures by 0.16 A. Peak 10437 from nnoeabs.peaks (8.47, 6.81, 114.47 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.62: H ASP 137 + HE21 GLN 133 OK 62 78 80 100 3.0-7.2 4.3/9610=64...(10) Violated in 7 structures by 0.30 A. Peak 10440 from nnoeabs.peaks (4.48, 6.81, 114.47 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.56: HA ASP 137 + HE21 GLN 133 OK 56 81 70 99 4.1-8.4 2.9/10437=75...(7) Violated in 15 structures by 0.63 A. Peak 10441 from nnoeabs.peaks (4.47, 7.79, 114.47 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.30: HA ASP 137 + HE22 GLN 133 OK 30 100 30 100 4.8-7.7 9679/9607=85...(8) Violated in 19 structures by 1.40 A. Peak 10449 from nnoeabs.peaks (8.44, 7.69, 119.76 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + H ALA 134 OK 100 100 100 100 4.7-4.9 4571/2.8=90...(18) Violated in 0 structures by 0.00 A. Peak 10460 from nnoeabs.peaks (4.47, 8.22, 118.96 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 137 + H ILE 136 OK 99 99 100 100 5.1-5.2 2.9/7759=90...(17) Violated in 20 structures by 0.51 A. Peak 10464 from nnoeabs.peaks (1.35, 8.22, 118.96 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.71: HG LEU 132 + H ILE 136 OK 71 71 100 100 4.6-5.5 2.1/9680=90...(14) HB2 ARG 109 - H ILE 136 far 0 63 0 - 6.4-9.2 HB VAL 82 - H ILE 136 far 0 85 0 - 9.3-10.4 Violated in 5 structures by 0.06 A. Peak 10471 from nnoeabs.peaks (2.44, 8.45, 121.14 ppm; 5.16 A): 2 out of 4 assignments used, quality = 0.96: HG3 GLN 133 + H ASP 137 OK 90 90 100 100 3.9-4.6 4.0/7755=74, 8185/4.3=58...(14) HG2 GLN 133 + H ASP 137 OK 59 92 65 99 5.6-6.3 4.0/7755=74, ~10433=48...(10) HG3 GLU 131 - H ASP 137 far 0 100 0 - 9.1-10.9 HB3 GLU 131 - H ASP 137 far 0 89 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10474 from nnoeabs.peaks (3.85, 8.14, 115.13 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 133 - H SER 138 far 0 81 0 - 6.5-6.9 Violated in 20 structures by 2.19 A. Peak 10475 from nnoeabs.peaks (4.00, 8.45, 121.14 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 SER 138 + H ASP 137 OK 100 100 100 100 4.4-4.5 10481=78, 4.0/7776=69...(18) HB2 SER 138 - H ASP 137 far 5 100 5 - 5.2-6.0 Violated in 20 structures by 0.09 A. Peak 10477 from nnoeabs.peaks (6.81, 8.14, 115.13 ppm; 5.47 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 133 - H SER 138 far 10 100 10 - 5.6-9.9 Violated in 20 structures by 1.80 A. Peak 10478 from nnoeabs.peaks (7.72, 8.45, 121.14 ppm; 6.01 A): 0 out of 1 assignment used, quality = 0.00: H LEU 132 - H ASP 137 far 0 100 0 - 8.0-8.4 Violated in 20 structures by 2.23 A. Peak 10483 from nnoeabs.peaks (9.67, 8.14, 115.13 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 10484 from nnoeabs.peaks (4.65, 8.14, 115.13 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 139 + H SER 138 OK 100 100 100 100 5.1-5.4 3.0/7790=91...(11) Violated in 20 structures by 0.60 A. Peak 10491 from nnoeabs.peaks (6.96, 7.93, 119.91 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 139 + H ASN 139 OK 99 99 100 100 1.9-3.9 7802/3.0=77, ~7808=57...(14) Violated in 0 structures by 0.00 A. Peak 10492 from nnoeabs.peaks (8.15, 6.95, 114.43 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.99: H SER 138 + HD21 ASN 139 OK 99 100 100 100 3.6-5.4 7790/10491=75...(9) H LEU 87 - HD21 ASN 139 far 0 57 0 - 6.7-9.6 Violated in 10 structures by 0.03 A. Peak 10501 from nnoeabs.peaks (4.50, 8.20, 121.17 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 10509 from nnoeabs.peaks (7.99, 8.19, 120.42 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.51: H ARG 140 + H GLU 142 OK 51 100 100 51 4.1-5.1 4723/7852=28...(4) H ARG 145 - H GLU 142 far 0 95 0 - 8.5-11.1 Violated in 15 structures by 0.27 A. Peak 10530 from nnoeabs.peaks (0.89, 9.31, 129.85 ppm; 5.99 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + H ALA 60 OK 100 100 100 100 1.9-6.0 10177/2.9=100, ~8316=74...(17) QG2 ILE 101 + H ALA 60 OK 99 99 100 100 2.0-6.3 10140/3.6=91, ~10177=72...(18) QD1 LEU 97 + H ALA 60 OK 99 99 100 100 3.6-6.7 11585/2.9=97, ~11586=86...(13) QD1 LEU 64 - H ALA 60 far 0 60 0 - 7.2-8.5 QG1 VAL 63 - H ALA 60 far 0 87 0 - 7.9-8.5 QG2 ILE 56 - H ALA 60 far 0 76 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 10531 from nnoeabs.peaks (3.60, 9.54, 128.00 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 109 + HE1 TRP 88 OK 96 96 100 100 3.3-4.6 9267/2.8=81, 9268/5.0=56...(23) Violated in 0 structures by 0.00 A. Peak 10532 from nnoeabs.peaks (2.05, 7.73, 114.05 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 98 + H SER 100 OK 99 99 100 100 2.5-5.6 2.3/10145=97...(10) HG3 PRO 98 + H SER 100 OK 99 100 100 99 2.4-6.3 2.3/10145=97...(7) HB3 LYS 61 - H SER 100 far 0 81 0 - 8.4-14.2 HB3 GLN 62 - H SER 100 far 0 90 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 10533 from nnoeabs.peaks (2.04, 7.43, 121.94 ppm; 4.80 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 98 + H ILE 101 OK 100 100 100 100 2.5-5.2 10535/3336=74...(11) HG3 PRO 98 + H ILE 101 OK 87 92 100 95 2.5-5.7 2.3/10146=46...(8) HB3 GLN 62 - H ILE 101 far 0 68 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 10538 from nnoeabs.peaks (3.86, 8.40, 120.32 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 127 - H TYR 117 far 0 85 0 - 8.5-13.8 Violated in 20 structures by 4.53 A. Peak 10539 from nnoeabs.peaks (2.99, 8.68, 117.41 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASN 128 + H ASN 130 OK 98 99 100 99 2.4-3.6 10357/7628=52...(12) Violated in 0 structures by 0.00 A. Peak 10557 from nnoeabs.peaks (9.20, 7.34, 118.51 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: H TYR 112 + H ARG 109 OK 100 100 100 100 4.5-4.9 7354/2.9=94, 7353/3.6=79...(9) Violated in 0 structures by 0.00 A. Peak 10558 from nnoeabs.peaks (9.55, 7.34, 118.51 ppm; 5.86 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 88 + H ARG 109 OK 95 95 100 100 3.9-5.2 2.8/9269=87...(20) Violated in 0 structures by 0.00 A. Peak 10559 from nnoeabs.peaks (6.45, 9.19, 121.48 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.88: HH2 TRP 88 + H TYR 112 OK 88 89 100 99 4.4-5.2 8721/9298=88...(5) Violated in 0 structures by 0.00 A. Peak 10562 from nnoeabs.peaks (2.38, 8.97, 125.89 ppm; 6.44 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 59 + H MET 59 OK 100 100 100 100 2.1-5.0 4.7=100 HG3 MET 59 + H MET 59 OK 99 99 100 100 2.5-4.7 4.7=100 HG2 GLN 25 - H MET 59 poor 16 99 30 55 6.3-9.4 8361/11451=39...(4) HG3 GLN 25 - H MET 59 poor 14 81 35 49 6.8-10.2 8360/11452=25...(3) Violated in 0 structures by 0.00 A. Peak 10612 from nnoeabs.peaks (7.84, 7.84, 119.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 55 + H ARG 55 OK 100 100 - 100 Peak 10613 from nnoeabs.peaks (8.66, 7.84, 119.00 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 56 + H ARG 55 OK 100 100 100 100 4.0-4.6 4.5=100 H VAL 53 + H ARG 55 OK 62 65 100 95 5.5-6.8 4.0/10618=95, 8244/4.5=4 Violated in 0 structures by 0.00 A. Peak 10614 from nnoeabs.peaks (8.26, 7.84, 119.00 ppm; 5.41 A): 0 out of 1 assignment used, quality = 0.00: H LEU 64 - H ARG 55 far 0 71 0 - 9.8-11.1 Violated in 20 structures by 5.02 A. Peak 10615 from nnoeabs.peaks (4.69, 7.84, 119.00 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + H ARG 55 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10616 from nnoeabs.peaks (1.78, 7.84, 119.00 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 55 + H ARG 55 OK 100 100 100 100 2.5-3.9 4.0=100 HG2 PRO 57 - H ARG 55 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 10617 from nnoeabs.peaks (1.54, 7.84, 119.00 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 55 + H ARG 55 OK 99 100 100 99 2.3-4.9 5.1=78, 1416/4.0=39...(13) HG3 ARG 55 + H ARG 55 OK 98 100 100 99 2.5-4.9 5.1=78, 1416/4.0=39...(13) HG3 PRO 57 - H ARG 55 far 0 73 0 - 7.6-9.4 HB2 LEU 66 - H ARG 55 far 0 60 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 10618 from nnoeabs.peaks (0.91, 7.84, 119.00 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.88: QG1 VAL 53 + H ARG 55 OK 88 99 100 89 1.8-3.8 8239=53, 10933/4.5=37...(12) QG2 VAL 63 - H ARG 55 far 0 93 0 - 7.8-9.0 QG1 VAL 63 - H ARG 55 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 10619 from nnoeabs.peaks (4.81, 7.84, 119.00 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.94: HA ASN 54 + H ARG 55 OK 94 95 100 99 3.0-3.6 3.6=99 HA TRP 17 - H ARG 55 far 0 100 0 - 9.1-18.8 Violated in 4 structures by 0.00 A. Peak 10620 from nnoeabs.peaks (2.83, 7.84, 119.00 ppm; 6.59 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 54 + H ARG 55 OK 100 100 100 100 2.0-4.5 4.5=100 HE3 LYS 114 - H ARG 55 far 14 92 15 - 6.3-14.0 Violated in 0 structures by 0.00 A. Peak 10621 from nnoeabs.peaks (2.75, 7.84, 119.00 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASN 54 + H ARG 55 OK 100 100 100 100 2.1-4.4 4.5=100 HB3 PHE 43 - H ARG 55 far 15 100 15 - 6.0-9.7 HE2 LYS 114 - H ARG 55 far 5 97 5 - 5.1-13.3 Violated in 0 structures by 0.00 A. Peak 10653 from nnoeabs.peaks (8.54, 8.01, 109.39 ppm; 5.79 A): 2 out of 2 assignments used, quality = 0.93: H MET 46 + H THR 51 OK 83 100 90 92 6.3-6.9 1082/8217=80...(6) H LYS 48 + H THR 51 OK 57 57 100 100 4.7-5.3 3.0/8207=84...(9) Violated in 0 structures by 0.00 A. Peak 10670 from nnoeabs.peaks (0.97, 7.39, 115.67 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.96: QG2 THR 51 + H ARG 49 OK 96 96 100 100 3.4-4.1 8192/6472=69...(15) QD1 LEU 116 - H LYS 114 far 13 86 15 - 5.3-7.0 QG2 THR 51 - H LYS 114 far 0 95 0 - 5.7-8.0 HG12 ILE 136 - H LYS 114 far 0 84 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 10676 from nnoeabs.peaks (2.06, 7.99, 119.79 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 52 + H GLN 47 OK 100 100 100 100 4.1-5.3 10674/2.9=80, ~8174=47...(19) HD2 ARG 49 - H GLN 47 far 10 96 10 - 5.4-7.7 HG2 PRO 118 - H GLN 47 far 0 63 0 - 6.6-8.3 HG2 GLU 122 - H GLN 47 far 0 85 0 - 9.9-12.3 Violated in 14 structures by 0.12 A. Peak 10679 from nnoeabs.peaks (4.13, 7.99, 119.79 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 10713 from nnoeabs.peaks (1.06, 8.54, 117.25 ppm; 4.65 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 53 - H MET 46 poor 20 100 20 - 5.2-6.2 HB2 LEU 116 - H MET 46 far 0 78 0 - 8.7-11.2 HG3 LYS 114 - H MET 46 far 0 100 0 - 9.5-13.5 QD2 LEU 26 - H MET 46 far 0 89 0 - 9.8-12.5 Violated in 20 structures by 1.17 A. Peak 10714 from nnoeabs.peaks (0.54, 8.54, 117.25 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.64: QD1 LEU 42 + H MET 46 OK 64 65 100 98 3.3-4.0 10740=52, ~10508=40...(10) Violated in 0 structures by 0.00 A. Peak 10733 from nnoeabs.peaks (1.01, 8.64, 121.36 ppm; 4.87 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 116 - H LEU 42 far 10 100 10 - 5.6-6.3 QD1 LEU 116 - H LEU 42 far 0 81 0 - 7.9-8.6 HB2 LEU 116 - H LEU 42 far 0 65 0 - 8.1-10.9 Violated in 20 structures by 1.00 A. Peak 10734 from nnoeabs.peaks (0.66, 8.64, 121.36 ppm; 5.71 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + H LEU 42 OK 100 100 100 100 4.9-5.2 11439/4.4=82...(11) QD2 LEU 66 + H LEU 42 OK 56 99 60 95 6.0-8.6 8405/6316=83...(8) HB3 LEU 116 - H LEU 42 far 0 90 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 10759 from nnoeabs.peaks (1.05, 8.27, 119.51 ppm; 4.72 A): 0 out of 4 assignments used, quality = 0.00: HG2 ARG 35 - H LEU 39 far 8 85 10 - 5.3-7.3 QD2 LEU 26 - H LEU 39 far 7 73 10 - 5.5-7.7 HB2 LEU 116 - H LEU 39 far 0 92 0 - 8.8-11.7 QG2 VAL 53 - H LEU 39 far 0 100 0 - 9.0-10.7 Violated in 20 structures by 1.02 A. Peak 10764 from nnoeabs.peaks (4.11, 7.21, 115.43 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 33 - H GLU 37 far 0 95 0 - 7.3-8.3 Violated in 20 structures by 3.90 A. Peak 10773 from nnoeabs.peaks (7.88, 7.19, 118.11 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: H PHE 38 + H LYS 36 OK 98 98 100 100 3.8-4.8 6231/3.9=80...(12) Violated in 0 structures by 0.00 A. Peak 10774 from nnoeabs.peaks (8.27, 7.19, 118.11 ppm; 5.66 A): 2 out of 2 assignments used, quality = 1.00: H LEU 39 + H LYS 36 OK 100 100 100 100 4.5-4.9 6253/2.8=88...(17) H ASP 32 + H LYS 36 OK 97 97 100 100 4.1-6.2 11626/6194=86, 10814=62...(9) Violated in 0 structures by 0.00 A. Peak 10775 from nnoeabs.peaks (8.91, 7.19, 118.11 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.90: H LYS 34 + H LYS 36 OK 90 90 100 99 3.4-4.7 6172/6194=72...(12) Violated in 2 structures by 0.02 A. Peak 10776 from nnoeabs.peaks (6.71, 7.19, 118.11 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.95: QE TYR 27 + H LYS 36 OK 95 95 100 100 3.3-5.9 8101/2.8=83...(18) QE TYR 70 - H LYS 36 far 0 100 0 - 7.4-13.1 HZ PHE 43 - H LYS 36 far 0 99 0 - 8.5-11.3 Violated in 2 structures by 0.03 A. Peak 10785 from nnoeabs.peaks (3.98, 7.19, 118.11 ppm; 5.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 10786 from nnoeabs.peaks (4.05, 7.19, 118.11 ppm; 4.75 A): 2 out of 5 assignments used, quality = 0.88: HA LYS 34 + H LYS 36 OK 70 71 100 99 3.9-4.9 3.6/6194=81...(13) HA GLU 37 + H LYS 36 OK 61 63 100 98 5.1-5.2 3.0/11711=78...(6) HD2 PRO 33 - H LYS 36 far 0 100 0 - 6.0-7.1 HA LEU 26 - H LYS 36 far 0 78 0 - 7.5-9.2 HA LYS 24 - H LYS 36 far 0 97 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 10787 from nnoeabs.peaks (4.41, 7.19, 118.11 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.96: HA PRO 33 + H LYS 36 OK 96 100 100 96 3.6-4.5 10790/6203=54...(10) HA ASP 40 - H LYS 36 far 0 97 0 - 8.0-8.3 HA ASP 30 - H LYS 36 far 0 71 0 - 8.6-10.4 Violated in 3 structures by 0.02 A. Peak 10788 from nnoeabs.peaks (2.41, 7.19, 118.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: HB3 PRO 33 + H LYS 36 OK 83 83 100 100 5.7-6.6 2.3/10787=100...(7) HG2 MET 68 - H LYS 36 far 0 90 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 10795 from nnoeabs.peaks (2.90, 7.31, 121.11 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASP 32 + H ARG 35 OK 98 99 100 99 2.3-4.8 1.8/10796=73, 9771=46...(10) HD2 ARG 35 + H ARG 35 OK 71 92 80 97 2.0-5.9 1.8/11671=67...(7) Violated in 2 structures by 0.00 A. Peak 10796 from nnoeabs.peaks (2.72, 7.31, 121.11 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.69: HB2 ASP 32 + H ARG 35 OK 69 73 100 94 2.2-3.9 1.8/10795=45...(11) HB2 PHE 38 - H ARG 35 far 0 97 0 - 4.9-7.0 Violated in 0 structures by 0.00 A. Peak 10797 from nnoeabs.peaks (1.39, 8.89, 117.43 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.92: HB2 ARG 35 + H LYS 34 OK 92 95 100 97 4.0-5.0 3.6/6174=84, 4.3/8094=47...(10) HG2 LYS 36 - H LYS 34 far 12 83 15 - 5.2-8.0 HB3 LEU 39 - H LYS 34 far 0 92 0 - 8.1-10.1 Violated in 8 structures by 0.06 A. Peak 10798 from nnoeabs.peaks (4.63, 8.89, 117.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.97: HA ASP 32 + H LYS 34 OK 97 98 100 99 3.7-4.0 422/433=52, 424/441=47...(14) Violated in 2 structures by 0.01 A. Peak 10803 from nnoeabs.peaks (6.86, 8.89, 117.43 ppm; 6.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 10804 from nnoeabs.peaks (7.05, 8.89, 117.43 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.84: QE PHE 67 + H LYS 34 OK 84 100 95 88 4.2-5.4 10805/6164=52...(6) H MET 68 - H LYS 34 far 0 89 0 - 9.5-11.5 QD TYR 70 - H LYS 34 far 0 63 0 - 9.6-12.6 Violated in 17 structures by 0.35 A. Peak 10806 from nnoeabs.peaks (8.27, 8.89, 117.43 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.95: H ASP 32 + H LYS 34 OK 95 95 100 100 4.2-5.3 3.0/10798=89...(13) H LEU 39 - H LYS 34 far 0 100 0 - 7.2-7.5 Violated in 1 structures by 0.00 A. Peak 10811 from nnoeabs.peaks (4.40, 8.26, 125.08 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.99: HA PRO 33 + H ASP 32 OK 89 95 95 99 5.2-5.6 3.6/8085=57, 3.6/8086=56...(10) HA ASP 30 + H ASP 32 OK 88 98 90 100 4.5-5.6 9770=95, 3.0/8087=74...(6) Violated in 10 structures by 0.04 A. Peak 10812 from nnoeabs.peaks (4.50, 8.26, 125.08 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 10814 from nnoeabs.peaks (7.20, 8.26, 125.08 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.98: H LYS 36 + H ASP 32 OK 98 98 100 100 4.1-6.2 6194/11626=90...(9) H GLU 37 - H ASP 32 poor 17 87 20 - 6.5-8.0 QD TYR 27 - H ASP 32 poor 13 100 55 24 5.1-8.2 10794/8091=9...(5) Violated in 1 structures by 0.00 A. Peak 10815 from nnoeabs.peaks (7.06, 8.26, 125.08 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.32: QE PHE 67 + H ASP 32 OK 32 99 50 65 4.6-6.9 10804/10806=46...(3) H MET 68 - H ASP 32 far 0 99 0 - 8.0-9.8 QD TYR 70 - H ASP 32 far 0 87 0 - 9.9-13.5 Violated in 16 structures by 0.80 A. Peak 10821 from nnoeabs.peaks (8.91, 8.26, 125.08 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.92: H LYS 34 + H ASP 32 OK 92 92 100 100 4.2-5.3 10798/3.0=86...(14) Violated in 0 structures by 0.00 A. Peak 10823 from nnoeabs.peaks (7.31, 8.40, 104.72 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: H ASP 30 + H GLY 31 OK 100 100 100 100 1.8-2.1 4.7=100 H ARG 35 + H GLY 31 OK 23 100 35 67 5.5-6.6 11626/6149=67 H PHE 67 - H GLY 31 far 0 81 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 10824 from nnoeabs.peaks (3.07, 8.26, 125.08 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.98: HB3 ASP 30 + H ASP 32 OK 98 99 100 98 2.5-4.9 1.8/8087=84, 3.0/9770=60...(5) HE2 LYS 34 - H ASP 32 far 0 83 0 - 6.0-10.0 HE3 LYS 34 - H ASP 32 far 0 90 0 - 7.2-10.3 HB2 TYR 27 - H ASP 32 far 0 92 0 - 7.2-10.2 Violated in 8 structures by 0.11 A. Peak 10827 from nnoeabs.peaks (7.71, 7.31, 109.04 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.96: H GLU 28 + H ASP 30 OK 96 96 100 100 4.6-5.7 10853=93, 3.0/8079=86...(9) Violated in 18 structures by 0.48 A. Peak 10849 from nnoeabs.peaks (3.83, 6.91, 119.95 ppm; 5.42 A): 0 out of 2 assignments used, quality = 0.00: HA MET 68 - H LEU 29 far 0 90 0 - 8.0-10.5 HA LEU 66 - H LEU 29 far 0 100 0 - 9.4-10.7 Violated in 20 structures by 2.88 A. Peak 10850 from nnoeabs.peaks (4.05, 6.91, 119.95 ppm; 4.64 A): 2 out of 5 assignments used, quality = 0.96: HA LEU 26 + H LEU 29 OK 86 87 100 98 3.4-4.7 9769/6124=61...(11) HA GLN 25 + H LEU 29 OK 72 97 75 99 4.4-5.7 11460/6113=63...(13) HA LYS 24 - H LEU 29 far 0 99 0 - 6.8-7.4 HD2 PRO 33 - H LEU 29 far 0 100 0 - 9.4-10.5 HA LYS 34 - H LEU 29 far 0 81 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 10853 from nnoeabs.peaks (7.31, 7.70, 113.85 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: H ASP 30 + H GLU 28 OK 100 100 100 100 4.6-5.7 10827=90, 8079/3.0=85...(9) H ARG 35 - H GLU 28 far 0 100 0 - 7.7-9.6 H PHE 67 - H GLU 28 far 0 81 0 - 8.1-9.2 Violated in 18 structures by 0.52 A. Peak 10856 from nnoeabs.peaks (7.81, 6.91, 119.95 ppm; 5.26 A): 2 out of 2 assignments used, quality = 0.98: H TYR 27 + H LEU 29 OK 93 93 100 100 3.9-4.4 3.1/6113=94, ~10838=44...(15) H LEU 26 + H LEU 29 OK 77 81 100 95 5.0-6.1 2.9/10850=43...(13) Violated in 0 structures by 0.00 A. Peak 10859 from nnoeabs.peaks (4.06, 7.70, 113.85 ppm; 4.03 A): 3 out of 3 assignments used, quality = 1.00: HA GLN 25 + H GLU 28 OK 92 93 100 99 3.0-3.6 11460=80, 8052/311=43...(17) HA LEU 26 + H GLU 28 OK 87 93 100 93 4.0-4.2 4.8/11460=37...(15) HA LYS 24 + H GLU 28 OK 87 100 100 87 4.3-4.7 11314/6104=41...(8) Violated in 0 structures by 0.00 A. Peak 10866 from nnoeabs.peaks (0.94, 7.83, 117.77 ppm; 3.88 A): 2 out of 7 assignments used, quality = 0.95: QG2 VAL 63 + H LEU 26 OK 84 85 100 99 2.9-4.5 8367=73, 2.1/9832=50...(13) QD1 LEU 29 + H LEU 26 OK 67 90 75 99 4.3-5.7 8060/2.9=56...(22) QD1 LEU 29 - H TYR 27 far 6 61 10 - 4.5-5.4 QG2 VAL 63 - H TYR 27 far 0 56 0 - 5.3-6.4 HG3 ARG 35 - H TYR 27 far 0 63 0 - 5.5-8.5 HG3 ARG 35 - H LEU 26 far 0 92 0 - 7.1-10.6 HB2 LEU 64 - H LEU 26 far 0 65 0 - 9.2-10.8 Violated in 2 structures by 0.03 A. Peak 10867 from nnoeabs.peaks (0.91, 7.83, 117.77 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: QD2 LEU 29 + H LEU 26 OK 99 100 100 100 3.0-4.1 10842/3.9=45...(26) QG1 VAL 63 + H LEU 26 OK 93 100 95 99 2.5-5.6 2.1/8367=61, 9832=53...(16) QG2 VAL 63 + H LEU 26 OK 91 92 100 99 2.9-4.5 8367=72, 2.1/9832=45...(14) QD2 LEU 29 + H TYR 27 OK 71 74 100 96 3.5-4.2 10834/3.1=40...(23) QG1 VAL 63 - H TYR 27 far 0 73 0 - 4.9-6.9 QG2 VAL 63 - H TYR 27 far 0 63 0 - 5.3-6.4 QG1 VAL 53 - H LEU 26 far 0 99 0 - 7.7-10.0 QG1 VAL 53 - H TYR 27 far 0 72 0 - 9.0-11.6 HB2 LEU 64 - H LEU 26 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 10868 from nnoeabs.peaks (0.60, 7.83, 117.77 ppm; 4.94 A): 2 out of 5 assignments used, quality = 0.99: QD1 ILE 56 + H LEU 26 OK 99 100 100 99 2.6-5.1 11464/6083=63...(13) QD1 ILE 56 + H TYR 27 OK 22 74 35 87 4.5-7.0 10595/275=36...(10) QD1 LEU 66 - H LEU 26 far 0 71 0 - 7.1-8.6 QG2 ILE 58 - H LEU 26 far 0 76 0 - 8.0-10.0 QD1 LEU 66 - H TYR 27 far 0 45 0 - 8.7-9.7 Violated in 1 structures by 0.00 A. Peak 10869 from nnoeabs.peaks (0.03, 7.83, 117.77 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + H LEU 26 OK 100 100 100 100 4.5-5.2 10915/6083=75...(16) QD1 LEU 39 + H TYR 27 OK 73 73 100 100 4.1-4.8 8046/3.0=88...(21) Violated in 0 structures by 0.00 A. Peak 10895 from nnoeabs.peaks (8.28, 7.83, 117.77 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.97: H GLN 25 + H LEU 26 OK 91 98 100 93 2.8-3.1 4.7=60, 4.0/6075=22...(16) H GLN 25 + H TYR 27 OK 63 70 100 90 3.7-4.0 2.9/202=29, 3.6/11347=27...(16) H LEU 64 - H LEU 26 far 0 99 0 - 6.6-8.1 H ASP 32 - H TYR 27 far 0 51 0 - 8.0-9.4 H LEU 39 - H TYR 27 far 0 67 0 - 8.5-9.7 H LEU 64 - H TYR 27 far 0 72 0 - 9.2-10.2 H LEU 39 - H LEU 26 far 0 96 0 - 9.4-10.5 H THR 18 - H LEU 26 far 0 85 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 10916 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.25 A): 4 out of 4 assignments used, quality = 1.00: HB2 GLN 25 + H LEU 26 OK 98 99 100 100 2.0-3.7 4.6=78, 9830/8367=58...(26) HG LEU 29 + H LEU 26 OK 75 89 85 99 4.2-6.7 9769/2.9=58, ~8060=44...(18) HB2 GLN 25 + H TYR 27 OK 60 71 90 93 4.3-5.3 210=37, 2.9/202=33...(16) HG LEU 29 + H TYR 27 OK 51 60 90 95 3.7-6.5 9769/3.6=51...(12) Violated in 0 structures by 0.00 A. Peak 10920 from nnoeabs.peaks (8.27, 8.27, 115.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 25 + H GLN 25 OK 100 100 - 100 Peak 10921 from nnoeabs.peaks (7.83, 8.27, 115.70 ppm; 6.25 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 26 + H GLN 25 OK 100 100 100 100 2.8-3.1 4.7=100 H TYR 27 + H GLN 25 OK 99 99 100 100 3.7-4.0 ~11460=67, 3.9/10895=53...(18) H TRP 17 - H GLN 25 far 5 97 5 - 7.1-15.2 Violated in 0 structures by 0.00 A. Peak 10922 from nnoeabs.peaks (4.05, 8.27, 115.70 ppm; 5.88 A): 3 out of 4 assignments used, quality = 1.00: * HA GLN 25 + H GLN 25 OK 99 99 100 100 2.7-2.8 2.9=100 HA LYS 24 + H GLN 25 OK 97 97 100 100 3.3-3.6 3.6=100 HA LEU 26 + H GLN 25 OK 77 78 100 98 5.4-5.6 2.9/10895=56...(14) HA VAL 63 - H GLN 25 far 0 76 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 10923 from nnoeabs.peaks (2.10, 8.27, 115.70 ppm; 5.47 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + H GLN 25 OK 100 100 100 100 2.1-3.5 4.0=100 HB2 LEU 26 + H GLN 25 OK 68 73 100 93 4.6-5.8 3.9/10895=47...(14) HB3 GLN 62 - H GLN 25 far 0 63 0 - 7.1-12.5 HB3 LYS 36 - H GLN 25 far 0 99 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 10924 from nnoeabs.peaks (2.40, 8.27, 115.70 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 25 + H GLN 25 OK 100 100 100 100 2.9-4.7 4.9=100 * HG2 GLN 25 + H GLN 25 OK 87 87 100 100 3.8-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 10933 from nnoeabs.peaks (7.94, 6.89, 111.59 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 10934 from nnoeabs.peaks (7.92, 7.50, 111.59 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 10935 from nnoeabs.peaks (0.93, 7.50, 111.59 ppm; 3.69 A): 3 out of 8 assignments used, quality = 0.95: QD2 LEU 29 + HE22 GLN 25 OK 87 90 100 96 1.9-4.4 8073=65, 10936/1.7=35...(15) QG1 VAL 63 + HE22 GLN 25 OK 46 73 70 90 2.0-5.3 10936/1.7=38...(13) QG2 VAL 63 + HE22 GLN 25 OK 34 100 35 97 1.9-6.9 9829/4.4=44, 9830/4.4=42...(15) QG2 THR 51 - HE21 GLN 47 far 0 24 0 - 6.6-8.3 QG1 VAL 53 - HE21 GLN 47 far 0 30 0 - 6.8-10.6 HB2 LEU 64 - HE22 GLN 25 far 0 96 0 - 6.9-11.9 HG3 ARG 35 - HE22 GLN 25 far 0 57 0 - 8.2-13.4 QG1 VAL 53 - HE22 GLN 25 far 0 71 0 - 9.3-14.2 Violated in 5 structures by 0.02 A. Peak 10936 from nnoeabs.peaks (0.93, 6.89, 111.59 ppm; 3.70 A): 2 out of 9 assignments used, quality = 0.63: QG1 VAL 63 + HE21 GLN 25 OK 41 73 60 93 1.8-5.3 9836=38, 9873/4.4=24...(15) QD2 LEU 29 + HE21 GLN 25 OK 38 90 45 93 2.0-5.7 8073/1.7=55, 8066/3.5=23...(15) QG2 VAL 63 - HE21 GLN 25 far 10 100 10 - 2.6-6.9 HB2 LEU 64 - HE21 GLN 25 far 0 96 0 - 6.6-12.1 QG2 THR 51 - HE22 GLN 47 far 0 24 0 - 7.0-9.1 QG1 VAL 53 - HE22 GLN 47 far 0 30 0 - 7.5-10.5 HG3 ARG 35 - HE21 GLN 25 far 0 57 0 - 9.3-13.5 QG2 ILE 91 - HE21 GLN 25 far 0 100 0 - 9.5-14.4 QG1 VAL 53 - HE21 GLN 25 far 0 71 0 - 9.9-14.5 Violated in 13 structures by 0.28 A. Peak 10941 from nnoeabs.peaks (0.90, 8.27, 115.70 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 63 + H GLN 25 OK 100 100 100 100 3.0-6.5 9873/4.0=99, 9832/4.7=89...(13) QD2 LEU 29 + H GLN 25 OK 97 97 100 100 4.7-6.0 8958/2.9=89, 8073/6.4=69...(14) QG2 VAL 63 + H GLN 25 OK 78 78 100 100 4.4-5.9 9829/4.0=68, 9830/4.0=68...(16) QG1 VAL 53 - H GLN 25 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 10942 from nnoeabs.peaks (6.55, 6.55, 109.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 22 + HE22 GLN 22 OK 100 100 - 100 Peak 10954 from nnoeabs.peaks (8.15, 8.35, 119.98 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: H HIS 14 + H ASP 13 OK 99 99 100 100 2.1-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 10955 from nnoeabs.peaks (7.84, 8.35, 119.98 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: H TRP 17 - H ASP 13 far 15 100 15 - 4.9-11.7 H ARG 55 - H ASP 13 far 0 100 0 - 8.8-20.9 Violated in 19 structures by 2.64 A. Peak 10965 from nnoeabs.peaks (8.21, 8.21, 122.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + H MET 11 OK 100 100 - 100 Peak 10968 from nnoeabs.peaks (8.02, 8.21, 122.93 ppm; 6.50 A): 0 out of 1 assignment used, quality = 0.00: H GLN 47 - H MET 11 far 0 68 0 - 9.7-36.0 Violated in 20 structures by 24.68 A. Peak 10969 from nnoeabs.peaks (4.66, 8.21, 122.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + H MET 11 OK 100 100 100 100 2.3-2.9 2.9=100 HA GLN 62 - H MET 11 far 0 100 0 - 8.1-25.1 Violated in 0 structures by 0.00 A. Peak 10970 from nnoeabs.peaks (3.11, 8.21, 122.93 ppm; 5.71 A): 1 out of 3 assignments used, quality = 0.99: HB3 HIS 10 + H MET 11 OK 99 99 100 100 1.9-4.6 4.7=100 HD2 ARG 145 - H MET 11 far 0 97 0 - 8.5-50.0 HD3 ARG 145 - H MET 11 far 0 97 0 - 9.9-48.3 Violated in 0 structures by 0.00 A. Peak 10971 from nnoeabs.peaks (2.44, 8.21, 122.93 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 11 + H MET 11 OK 100 100 100 100 2.5-4.8 4.9=100 HG3 GLN 47 - H MET 11 far 0 87 0 - 6.3-38.5 HG2 GLN 47 - H MET 11 far 0 87 0 - 7.3-37.6 Violated in 0 structures by 0.00 A. Peak 10972 from nnoeabs.peaks (2.38, 8.21, 122.93 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 11 + H MET 11 OK 100 100 100 100 2.8-4.7 4.9=89, 16/2.9=88...(12) HB2 GLN 47 - H MET 11 far 0 87 0 - 6.7-35.6 Violated in 0 structures by 0.00 A. Peak 10973 from nnoeabs.peaks (1.96, 8.21, 122.93 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 11 + H MET 11 OK 100 100 100 100 2.1-3.2 4.0=100 HB3 PRO 52 - H MET 11 far 0 71 0 - 6.8-33.7 HG2 PRO 52 - H MET 11 far 0 73 0 - 7.2-35.1 HB2 LYS 61 - H MET 11 far 0 100 0 - 8.3-28.6 Violated in 0 structures by 0.00 A. Peak 10974 from nnoeabs.peaks (1.81, 8.21, 122.93 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: * HB2 MET 11 + H MET 11 OK 99 100 100 99 2.4-4.1 4.0=79, 3.0/10972=39...(10) Violated in 4 structures by 0.06 A. Peak 10975 from nnoeabs.peaks (3.61, 8.21, 122.93 ppm; 6.26 A): 1 out of 2 assignments used, quality = 0.63: HD2 PRO 12 + H MET 11 OK 63 63 100 100 4.5-4.8 4.8=100 HA LYS 61 - H MET 11 far 0 95 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 10976 from nnoeabs.peaks (4.35, 8.21, 122.93 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 12 - H MET 11 lone 2 71 100 2 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 10977 from nnoeabs.peaks (3.06, 8.21, 122.93 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.97: HB2 HIS 10 + H MET 11 OK 97 97 100 100 2.1-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 10982 from nnoeabs.peaks (6.90, 6.55, 109.64 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 22 + HE22 GLN 22 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 25 - HE22 GLN 22 far 0 99 0 - 4.9-13.5 HZ PHE 23 - HE22 GLN 22 far 0 85 0 - 6.2-12.5 H LEU 29 - HE22 GLN 22 far 0 97 0 - 8.1-13.6 Violated in 0 structures by 0.00 A. Peak 10983 from nnoeabs.peaks (6.90, 6.90, 109.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 22 + HE21 GLN 22 OK 100 100 - 100 HE21 GLN 111 + HE21 GLN 111 OK 63 63 - 100 Peak 10984 from nnoeabs.peaks (6.55, 6.90, 109.64 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 22 + HE21 GLN 22 OK 100 100 100 100 1.7-1.7 1.7=100 HZ3 TRP 88 - HE21 GLN 111 far 0 46 0 - 9.1-12.2 QE TYR 117 - HE21 GLN 111 far 0 67 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 10985 from nnoeabs.peaks (7.83, 6.55, 109.64 ppm; 5.84 A): 1 out of 4 assignments used, quality = 0.41: H TYR 27 + HE22 GLN 22 OK 41 100 50 82 4.3-9.8 6098/11177=69...(3) H LEU 26 - HE22 GLN 22 poor 7 100 35 20 4.3-10.0 4792/11177=18, 6078/1.7=2 H TRP 17 - HE22 GLN 22 far 0 95 0 - 8.4-18.3 H ARG 55 - HE22 GLN 22 far 0 92 0 - 9.2-17.6 Violated in 15 structures by 1.54 A. Peak 10987 from nnoeabs.peaks (1.21, 6.65, 109.69 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.96: QG2 THR 107 + HE22 GLN 111 OK 96 96 100 100 2.0-4.7 11588=93, 9254/3.5=92...(9) HB3 LEU 108 - HE22 GLN 111 far 4 78 5 - 6.4-10.0 QD1 LEU 26 - HE22 GLN 111 far 0 60 0 - 8.8-12.4 HG12 ILE 101 - HE22 GLN 111 far 0 76 0 - 9.2-13.8 HG12 ILE 56 - HE22 GLN 111 far 0 99 0 - 9.5-13.6 HG13 ILE 56 - HE22 GLN 111 far 0 99 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 10988 from nnoeabs.peaks (1.06, 6.65, 109.69 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.86: QG2 THR 110 + HE22 GLN 111 OK 63 65 100 96 2.4-4.4 10242/1.7=52, 9294=52...(8) HG3 LYS 114 + HE22 GLN 111 OK 62 100 90 69 4.2-8.5 10267/5.9=55...(4) QG2 VAL 53 - HE22 GLN 111 far 15 100 15 - 7.2-10.1 QD2 LEU 26 - HE22 GLN 111 far 0 89 0 - 8.9-12.2 HB2 LEU 116 - HE22 GLN 111 far 0 78 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 11022 from nnoeabs.peaks (0.65, 8.97, 125.89 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 64 + H MET 59 OK 88 89 100 100 4.4-5.3 8374/4.7=75...(15) QD2 LEU 66 - H MET 59 far 8 83 10 - 7.0-9.3 QD2 LEU 39 - H MET 59 far 0 85 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 11024 from nnoeabs.peaks (-1.12, 7.53, 120.51 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + H ILE 91 OK 100 100 100 100 3.8-4.7 11029/2986=78...(19) Violated in 3 structures by 0.02 A. Peak 11053 from nnoeabs.peaks (4.64, 8.35, 119.98 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.41: HA MET 11 + H ASP 13 OK 41 89 50 91 4.1-6.3 4.8/6003=67, 3.8/6008=39...(5) HA ASP 16 - H ASP 13 far 8 78 10 - 5.1-10.7 HA GLN 62 - H ASP 13 far 5 93 5 - 4.0-18.9 Violated in 14 structures by 0.75 A. Peak 11082 from nnoeabs.peaks (1.96, 7.46, 120.20 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.92: HB3 ARG 124 + H LEU 126 OK 92 92 100 100 2.3-3.7 1.8/11083=89...(13) HB3 GLU 122 - H LEU 126 far 0 87 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 11083 from nnoeabs.peaks (1.80, 7.46, 120.20 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 124 + H LEU 126 OK 100 100 100 100 2.6-4.5 1.8/11082=72...(8) HB VAL 80 - H LEU 126 far 0 92 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 11084 from nnoeabs.peaks (1.69, 7.46, 120.20 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.65: HG2 ARG 124 + H LEU 126 OK 65 65 100 100 4.0-5.5 10257/7578=77...(10) Violated in 2 structures by 0.03 A. Peak 11111 from nnoeabs.peaks (0.67, 8.12, 110.38 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.92: QD2 LEU 66 + H TYR 115 OK 89 100 90 99 4.8-6.2 2.1/9368=84...(14) HB3 LEU 116 + H TYR 115 OK 23 96 25 97 4.9-6.0 3.9/7433=72...(10) QD2 LEU 39 - H TYR 115 far 0 100 0 - 7.3-8.4 QD1 ILE 83 - H TYR 115 far 0 99 0 - 8.7-9.7 Violated in 18 structures by 0.19 A. Peak 11112 from nnoeabs.peaks (0.91, 8.12, 110.38 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.99: QG1 VAL 53 + H TYR 115 OK 99 99 100 100 4.7-6.8 8237/7432=98...(9) HB2 LEU 108 - H TYR 115 far 0 89 0 - 8.8-10.6 QG2 VAL 63 - H TYR 115 far 0 92 0 - 8.9-10.6 HB2 LEU 64 - H TYR 115 far 0 99 0 - 9.4-11.0 QG2 ILE 91 - H TYR 115 far 0 92 0 - 9.5-10.3 QG2 ILE 136 - H TYR 115 far 0 60 0 - 9.9-11.2 Violated in 1 structures by 0.00 A. Peak 11186 from nnoeabs.peaks (0.03, 7.82, 117.34 ppm; 5.79 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + H TYR 27 OK 100 100 100 100 4.1-4.8 8046/3.0=98...(21) QD1 LEU 39 + H LEU 26 OK 73 73 100 100 4.5-5.2 10905/3.9=73...(17) Violated in 0 structures by 0.00 A. Peak 11187 from nnoeabs.peaks (0.95, 7.82, 117.34 ppm; 4.22 A): 3 out of 7 assignments used, quality = 0.89: QD1 LEU 29 + H LEU 26 OK 56 63 90 100 4.3-5.7 8060/2.9=66, 8075/4.8=44...(22) QG2 VAL 63 + H LEU 26 OK 54 55 100 99 2.9-4.5 8367=74, 2.1/9832=67...(13) QD1 LEU 29 + H TYR 27 OK 45 92 50 99 4.5-5.4 8060/3.6=57, ~10834=34...(20) QG2 VAL 63 - H TYR 27 far 0 83 0 - 5.3-6.4 HG3 ARG 35 - H TYR 27 far 0 93 0 - 5.5-8.5 HG3 ARG 35 - H LEU 26 far 0 64 0 - 7.1-10.6 HB2 LEU 64 - H LEU 26 far 0 39 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 11210 from nnoeabs.peaks (3.54, 7.82, 115.84 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.77: HB2 PHE 45 + H SER 44 OK 77 81 100 96 4.3-4.7 4.4/6355=60, ~6368=52...(7) HD3 PRO 52 - H SER 44 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 11213 from nnoeabs.peaks (0.69, 8.76, 116.67 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.91: QD2 LEU 39 + H PHE 43 OK 73 78 100 93 4.8-5.6 8122/6330=46...(9) QD2 LEU 66 + H PHE 43 OK 66 81 90 91 5.1-7.7 8405/6330=52...(9) HB3 LEU 116 - H PHE 43 far 0 97 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 11231 from nnoeabs.peaks (0.79, 7.29, 113.07 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.63: QD2 LEU 95 + H PHE 67 OK 63 97 65 100 4.6-6.4 8443/6659=78...(15) QD1 LEU 95 - H PHE 67 far 0 60 0 - 5.7-7.9 QD2 LEU 72 - H PHE 67 far 0 68 0 - 7.3-9.4 HG LEU 42 - H PHE 67 far 0 63 0 - 7.3-9.3 QG2 THR 74 - H PHE 67 far 0 100 0 - 8.8-9.3 Violated in 19 structures by 0.84 A. Peak 11232 from nnoeabs.peaks (0.89, 7.29, 113.07 ppm; 4.44 A): 2 out of 7 assignments used, quality = 0.68: QD2 LEU 29 + H PHE 67 OK 56 63 90 98 3.8-6.4 8380/6646=57...(18) QD1 LEU 64 + H PHE 67 OK 28 65 90 48 4.4-5.4 11155/3.6=30, 9864/6651=24 QG2 ILE 56 - H PHE 67 far 0 81 0 - 5.9-8.1 HB3 LEU 42 - H PHE 67 far 0 87 0 - 6.7-8.4 QG1 VAL 63 - H PHE 67 far 0 83 0 - 7.6-8.8 QG1 VAL 53 - H PHE 67 far 0 85 0 - 7.8-10.0 QD1 LEU 97 - H PHE 67 far 0 99 0 - 7.9-11.8 Violated in 2 structures by 0.04 A. Peak 11233 from nnoeabs.peaks (1.05, 7.29, 113.07 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.80: QD2 LEU 26 + H PHE 67 OK 80 81 100 100 1.9-4.6 2.1/8408=81...(19) HG2 ARG 35 - H PHE 67 far 14 90 15 - 4.7-8.4 HB2 LEU 116 - H PHE 67 far 0 87 0 - 7.1-9.2 QG2 VAL 53 - H PHE 67 far 0 100 0 - 8.5-10.7 Violated in 1 structures by 0.02 A. Peak 11234 from nnoeabs.peaks (1.81, 7.29, 113.07 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.89: HB3 MET 68 + H PHE 67 OK 89 90 100 99 4.6-5.0 3.6/6659=71, 4.4/6660=48...(13) HG2 PRO 57 - H PHE 67 far 0 73 0 - 7.4-10.1 HG LEU 72 - H PHE 67 far 0 76 0 - 8.9-11.1 HB3 LEU 72 - H PHE 67 far 0 100 0 - 8.9-9.5 HD3 LYS 36 - H PHE 67 far 0 93 0 - 10.0-11.9 Violated in 20 structures by 0.61 A. Peak 11235 from nnoeabs.peaks (3.87, 7.31, 121.11 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + H ARG 35 OK 100 100 100 100 5.0-5.3 2.8/6194=90, 10783=80...(12) HA MET 68 - H ARG 35 far 0 68 0 - 8.5-10.5 Violated in 20 structures by 0.51 A. Peak 11242 from nnoeabs.peaks (0.01, 7.19, 118.11 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 39 + H LYS 36 OK 99 99 100 100 3.8-5.0 8104/2.8=90...(30) Violated in 0 structures by 0.00 A. Peak 11245 from nnoeabs.peaks (4.62, 8.21, 122.93 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.92: * HA HIS 10 + H MET 11 OK 92 96 100 96 2.1-3.6 10980=91, 6/4.7=32, 9/4.7=32 HA ASP 16 - H MET 11 far 0 100 0 - 7.4-16.9 Violated in 2 structures by 0.02 A. Peak 11250 from nnoeabs.peaks (2.76, 9.98, 128.55 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASN 54 - HE1 TRP 17 far 5 93 5 - 6.7-24.4 Violated in 19 structures by 10.72 A. Peak 11251 from nnoeabs.peaks (4.32, 9.98, 128.55 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.90: * HA PRO 12 + HE1 TRP 17 OK 90 100 90 100 2.4-19.1 2.3/8040=100...(10) HA ILE 56 - HE1 TRP 17 far 0 97 0 - 9.3-20.6 Violated in 2 structures by 0.97 A. Peak 11255 from nnoeabs.peaks (1.90, 9.19, 124.99 ppm; 6.08 A): 3 out of 5 assignments used, quality = 0.85: QE MET 68 + H ASP 65 OK 60 97 70 88 6.5-7.1 8450/6630=66...(4) HB2 MET 59 + H ASP 65 OK 42 78 95 56 4.4-8.0 1.8/8389=27...(7) HB3 LEU 69 + H ASP 65 OK 34 99 35 99 5.1-7.5 11377/6626=72...(7) HB2 GLN 62 - H ASP 65 far 9 60 15 - 6.7-9.4 HB3 GLN 111 - H ASP 65 far 0 100 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 11256 from nnoeabs.peaks (1.68, 7.49, 118.24 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.92: HB VAL 71 + H TYR 70 OK 92 93 100 99 4.8-5.0 2.1/8522=82, 3.8/6722=69...(7) HB2 MET 68 - H TYR 70 far 0 87 0 - 5.6-6.1 HG2 ARG 124 - H TYR 70 far 0 89 0 - 7.3-11.2 HB2 LEU 95 - H TYR 70 far 0 93 0 - 7.4-10.0 HB3 LEU 95 - H TYR 70 far 0 76 0 - 7.4-10.1 HG LEU 26 - H TYR 70 far 0 98 0 - 7.9-11.0 HG LEU 97 - H TYR 70 far 0 100 0 - 9.1-13.3 Violated in 20 structures by 0.47 A. Peak 11257 from nnoeabs.peaks (3.73, 8.00, 116.53 ppm; 6.22 A): 2 out of 3 assignments used, quality = 0.99: HB THR 74 + H VAL 73 OK 97 97 100 100 6.0-6.6 2.8/8572=99, 6781/3.2=93...(13) HA ILE 91 + H VAL 73 OK 73 73 100 100 4.3-5.5 3.2/8580=97, 4.2/8577=92...(14) HA LEU 108 - H VAL 73 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 11259 from nnoeabs.peaks (4.64, 7.82, 114.50 ppm; 5.49 A): 2 out of 2 assignments used, quality = 1.00: * HG1 THR 110 + H THR 110 OK 100 100 100 100 2.1-4.2 5.0=100 HA GLN 111 + H THR 110 OK 96 100 100 96 5.1-5.6 3.6/7317=69...(5) Violated in 0 structures by 0.00 A. Peak 11274 from nnoeabs.peaks (8.28, 7.84, 121.56 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.76: H THR 18 + H TRP 17 OK 76 76 100 100 2.0-4.6 4.7=100 H GLN 25 - H TRP 17 far 5 100 5 - 7.1-15.2 H ASN 128 - H ALA 135 far 1 23 5 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 11275 from nnoeabs.peaks (4.97, 7.84, 121.56 ppm; 5.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 11276 from nnoeabs.peaks (8.30, 8.30, 113.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 18 + H THR 18 OK 100 100 - 100 H THR 99 + H THR 99 OK 81 81 - 100 Peak 11278 from nnoeabs.peaks (4.29, 8.30, 113.54 ppm; 4.90 A): 3 out of 6 assignments used, quality = 1.00: * HA THR 18 + H THR 18 OK 100 100 100 100 2.7-2.9 3.0=100 HA SER 100 + H THR 99 OK 65 83 100 78 4.5-5.4 9161/4.0=70, 3.0/11676=25 HB THR 99 + H THR 99 OK 49 49 100 100 2.3-3.3 3.8=100 HA ARG 89 - H THR 99 poor 17 88 25 78 5.4-11.4 8949/3300=59...(4) HA LEU 95 - H THR 99 far 0 62 0 - 9.2-12.7 HA ILE 56 - H THR 18 far 0 90 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 11279 from nnoeabs.peaks (4.40, 8.30, 113.54 ppm; 5.62 A): 1 out of 3 assignments used, quality = 0.90: * HB THR 18 + H THR 18 OK 90 90 100 100 2.5-3.8 3.9=100 HA ASN 96 - H THR 99 far 3 60 5 - 6.4-8.8 HA PRO 57 - H THR 18 far 0 97 0 - 8.9-17.5 Violated in 0 structures by 0.00 A. Peak 11281 from nnoeabs.peaks (1.15, 8.30, 113.54 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * QG2 THR 18 + H THR 18 OK 99 99 100 100 1.9-3.8 4.0=100 QG2 THR 92 + H THR 99 OK 64 85 75 100 3.2-8.7 10163/3.0=99...(7) QD1 LEU 69 - H THR 99 far 7 69 10 - 7.3-12.6 QB ALA 105 - H THR 99 far 5 47 10 - 7.4-12.2 Violated in 0 structures by 0.00 A. Peak 11282 from nnoeabs.peaks (4.81, 8.30, 113.54 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 17 + H THR 18 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 11283 from nnoeabs.peaks (3.77, 6.55, 109.64 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: HA TYR 27 - HE22 GLN 22 far 8 76 10 - 4.8-11.8 HA2 GLY 15 - HE22 GLN 22 far 0 90 0 - 7.4-19.6 HA3 GLY 15 - HE22 GLN 22 far 0 92 0 - 8.7-20.7 Violated in 20 structures by 3.38 A. Peak 11284 from nnoeabs.peaks (2.16, 6.55, 109.64 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 25 - HE22 GLN 22 far 10 100 10 - 4.8-10.7 HG LEU 29 - HE22 GLN 22 far 0 99 0 - 7.8-15.6 Violated in 19 structures by 2.75 A. Peak 11285 from nnoeabs.peaks (1.61, 6.55, 109.64 ppm; 6.01 A): 1 out of 3 assignments used, quality = 0.63: HD2 LYS 24 + HE22 GLN 22 OK 63 90 95 74 3.5-8.8 3.0/11293=60, 11359/10985=34 HB3 LEU 26 - HE22 GLN 22 poor 15 76 20 - 4.5-12.8 HG3 LYS 36 - HE22 GLN 22 far 0 85 0 - 8.6-16.6 Violated in 1 structures by 0.14 A. Peak 11286 from nnoeabs.peaks (0.58, 6.55, 109.64 ppm; 5.73 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 56 - HE22 GLN 22 poor 17 85 20 - 3.6-11.2 QD1 ILE 58 - HE22 GLN 22 far 4 83 5 - 6.1-12.5 QD1 LEU 66 - HE22 GLN 22 far 0 100 0 - 8.1-16.1 ! QG2 ILE 58 - HE22 GLN 22 far 0 100 0 - 8.6-15.1 Violated in 16 structures by 1.83 A. Peak 11287 from nnoeabs.peaks (1.99, 8.22, 110.83 ppm; 5.59 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 75 + H THR 74 OK 97 97 100 100 4.3-6.0 2217/6790=95, ~6795=83...(15) HB3 ARG 124 - H THR 74 far 0 96 0 - 6.9-9.4 HB3 GLU 90 - H THR 74 far 0 85 0 - 8.9-10.2 QE MET 113 - H THR 74 far 0 99 0 - 9.3-12.3 Violated in 16 structures by 0.25 A. Peak 11288 from nnoeabs.peaks (1.85, 8.22, 110.83 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB3 LYS 76 + H THR 74 OK 99 99 100 100 5.4-6.0 8627/6790=98...(8) HG LEU 69 + H THR 74 OK 99 99 100 100 6.8-7.3 8597/2184=96, ~9922=78...(5) HB3 LEU 126 + H THR 74 OK 58 97 60 100 6.3-8.3 3.1/9496=97, ~9493=80...(11) HB3 MET 68 - H THR 74 far 0 63 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 11290 from nnoeabs.peaks (0.56, 6.55, 109.64 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: ! QD1 ILE 58 - HE22 GLN 22 far 0 100 0 - 6.1-12.5 QD1 LEU 66 - HE22 GLN 22 far 0 87 0 - 8.1-16.1 QG2 ILE 58 - HE22 GLN 22 far 0 83 0 - 8.6-15.1 Violated in 20 structures by 4.92 A. Peak 11292 from nnoeabs.peaks (0.93, 6.55, 109.64 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 63 - HE22 GLN 22 poor 20 100 20 - 4.8-11.3 QG1 VAL 63 - HE22 GLN 22 poor 20 78 25 - 4.0-10.8 QD2 LEU 29 - HE22 GLN 22 far 14 93 15 - 6.6-11.7 QG1 VAL 53 - HE22 GLN 22 far 4 76 5 - 6.3-15.8 Violated in 14 structures by 0.67 A. Peak 11293 from nnoeabs.peaks (1.31, 6.55, 109.64 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.82: HG3 LYS 24 + HE22 GLN 22 OK 82 99 95 87 3.7-8.7 3.0/11285=87 HG12 ILE 58 - HE22 GLN 22 far 0 68 0 - 9.0-16.4 HG13 ILE 58 - HE22 GLN 22 far 0 81 0 - 9.1-16.7 Violated in 5 structures by 0.18 A. Peak 11294 from nnoeabs.peaks (3.15, 6.55, 109.64 ppm; 6.22 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 39 - HE22 GLN 22 far 0 95 0 - 8.6-18.5 Violated in 20 structures by 7.47 A. Peak 11295 from nnoeabs.peaks (4.53, 6.55, 109.64 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 28 - HE22 GLN 22 far 0 83 0 - 7.8-12.7 Violated in 20 structures by 3.64 A. Peak 11297 from nnoeabs.peaks (2.21, 7.31, 109.04 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLU 28 - H ASP 30 far 10 96 10 - 5.4-6.4 HG2 GLU 28 - H ASP 30 far 0 92 0 - 6.3-7.5 Violated in 20 structures by 0.97 A. Peak 11301 from nnoeabs.peaks (3.94, 6.89, 111.59 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: HA LEU 29 + HE21 GLN 25 OK 92 100 100 92 2.8-7.2 11302/1.7=61...(5) HA LYS 48 + HE22 GLN 47 OK 38 47 100 80 4.3-7.3 10316/3.5=47...(3) Violated in 0 structures by 0.00 A. Peak 11302 from nnoeabs.peaks (3.96, 7.50, 111.59 ppm; 5.62 A): 2 out of 2 assignments used, quality = 0.90: HA LEU 29 + HE22 GLN 25 OK 84 92 95 96 2.0-6.6 372/8073=89...(4) HA LYS 48 + HE21 GLN 47 OK 36 51 95 73 3.7-6.8 10439/3.5=45...(3) Violated in 0 structures by 0.00 A. Peak 11369 from nnoeabs.peaks (1.79, 8.27, 115.70 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 24 + H GLN 25 OK 100 100 100 100 3.8-4.5 4.6=100 HB3 ARG 35 - H GLN 25 far 0 71 0 - 8.7-12.3 HB3 ARG 55 - H GLN 25 far 0 87 0 - 9.4-14.7 HG2 PRO 57 - H GLN 25 far 0 98 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 11381 from nnoeabs.peaks (2.95, 6.91, 119.95 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 27 + H LEU 29 OK 90 90 100 100 5.1-5.8 4.7/6113=96...(9) HB3 PHE 67 + H LEU 29 OK 88 100 100 88 5.1-7.0 10536/6125=66...(5) HB2 ASP 30 + H LEU 29 OK 71 71 100 100 4.7-6.4 3.8/6129=100...(6) Violated in 0 structures by 0.00 A. Peak 11383 from nnoeabs.peaks (5.94, 7.31, 109.04 ppm; 5.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 11387 from nnoeabs.peaks (6.95, 8.30, 122.72 ppm; 6.18 A): 2 out of 2 assignments used, quality = 0.94: QD TYR 112 + H VAL 71 OK 88 89 100 100 5.9-6.7 9398/8494=93...(6) QD PHE 38 + H VAL 71 OK 48 89 55 98 5.5-7.8 8525/2092=89...(4) Violated in 0 structures by 0.00 A. Peak 11388 from nnoeabs.peaks (7.29, 7.49, 118.24 ppm; 5.70 A): 1 out of 3 assignments used, quality = 1.00: H PHE 67 + H TYR 70 OK 100 100 100 100 4.9-5.2 6660/6703=90...(13) QD TYR 115 - H TYR 70 far 0 96 0 - 7.6-9.1 H ASP 30 - H TYR 70 far 0 93 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 11394 from nnoeabs.peaks (9.00, 8.42, 109.22 ppm; 6.25 A): 1 out of 1 assignment used, quality = 0.68: H MET 59 + H LYS 61 OK 68 68 100 100 4.2-4.9 4.3/8295=96, 3.0/8314=91...(13) Violated in 0 structures by 0.00 A. Peak 11396 from nnoeabs.peaks (6.01, 8.42, 109.22 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11398 from nnoeabs.peaks (7.92, 7.73, 119.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 11409 from nnoeabs.peaks (4.16, 8.12, 116.88 ppm; 5.96 A): 1 out of 2 assignments used, quality = 0.96: HA TRP 88 + H LEU 87 OK 96 96 100 100 4.7-4.9 3.0/7008=100...(8) HA LYS 76 - H LEU 87 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 11412 from nnoeabs.peaks (0.35, 8.12, 116.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: QD1 ILE 91 + H LEU 87 OK 76 76 100 100 4.5-5.7 11413/7001=76...(7) Violated in 0 structures by 0.00 A. Peak 11418 from nnoeabs.peaks (4.57, 6.80, 113.11 ppm; 5.85 A): 1 out of 3 assignments used, quality = 0.47: HA LEU 97 + HD21 ASN 96 OK 47 81 100 59 3.8-6.1 10126/5.5=58 HA PRO 98 - HD21 ASN 96 lone 1 68 90 2 5.1-7.4 HA MET 59 - HD21 ASN 96 far 0 95 0 - 7.8-13.1 Violated in 14 structures by 0.11 A. Peak 11419 from nnoeabs.peaks (0.77, 7.65, 117.93 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.89: QD2 LEU 95 + H LEU 97 OK 89 100 90 99 3.6-5.0 7128/7149=66...(16) QD1 LEU 108 - H LEU 97 far 3 63 5 - 4.7-6.9 QD1 LEU 72 - H LEU 97 far 0 89 0 - 5.8-9.4 QD2 LEU 72 - H LEU 97 far 0 95 0 - 6.6-8.2 QG2 VAL 73 - H LEU 97 far 0 85 0 - 8.9-10.0 Violated in 18 structures by 0.33 A. Peak 11420 from nnoeabs.peaks (1.17, 7.65, 117.93 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.34: QG2 THR 92 + H LEU 97 OK 34 97 35 100 4.2-5.1 9027/7160=62...(12) QD1 LEU 69 - H LEU 97 far 0 100 0 - 5.2-6.5 HG LEU 64 - H LEU 97 far 0 65 0 - 7.4-9.7 HB3 LEU 108 - H LEU 97 far 0 81 0 - 8.2-10.4 QD1 LEU 26 - H LEU 97 far 0 93 0 - 8.9-12.0 HB2 LEU 72 - H LEU 97 far 0 100 0 - 9.1-10.8 Violated in 20 structures by 0.99 A. Peak 11421 from nnoeabs.peaks (1.49, 7.65, 117.93 ppm; 4.29 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 101 - H LEU 97 far 0 100 0 - 5.9-9.4 HB2 LEU 29 - H LEU 97 far 0 60 0 - 8.8-11.6 HG3 PRO 57 - H LEU 97 far 0 76 0 - 9.3-13.3 HB3 LEU 29 - H LEU 97 far 0 99 0 - 9.4-12.7 Violated in 20 structures by 2.82 A. Peak 11422 from nnoeabs.peaks (1.39, 7.65, 117.93 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HG3 LYS 93 - H LEU 97 far 0 78 0 - 6.5-8.8 HB2 LEU 69 - H LEU 97 far 0 98 0 - 8.3-10.8 Violated in 20 structures by 2.45 A. Peak 11423 from nnoeabs.peaks (8.10, 6.80, 113.11 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.89: H ASN 96 + HD21 ASN 96 OK 89 89 100 100 5.6-5.9 10124/1.7=96, 5.5=94...(8) Violated in 20 structures by 0.34 A. Peak 11428 from nnoeabs.peaks (6.81, 8.45, 121.14 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 133 + H ASP 137 OK 100 100 100 100 3.0-7.2 9665/7762=97...(10) HZ2 TRP 88 - H ASP 137 far 0 95 0 - 9.4-11.2 Violated in 1 structures by 0.02 A. Peak 11429 from nnoeabs.peaks (7.79, 8.45, 121.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 133 + H ASP 137 OK 100 100 100 100 4.2-6.8 9607/7762=100...(12) Violated in 0 structures by 0.00 A. Peak 11435 from nnoeabs.peaks (0.51, 8.38, 115.59 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 42 + H LEU 116 OK 96 96 100 100 3.3-4.7 10279/3.6=93...(8) Violated in 0 structures by 0.00 A. Peak 11441 from nnoeabs.peaks (0.79, 7.64, 123.68 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.78: QD2 LEU 95 + H LEU 66 OK 71 96 75 99 4.2-6.1 8730/4.6=60, 9853/4.4=60...(10) QD1 LEU 95 + H LEU 66 OK 24 65 60 60 4.9-7.4 9886/6634=25...(7) HG LEU 42 - H LEU 66 far 0 68 0 - 7.7-9.8 QD2 LEU 72 - H LEU 66 far 0 63 0 - 8.0-10.5 Violated in 7 structures by 0.06 A. Peak 11442 from nnoeabs.peaks (0.98, 7.64, 123.68 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 29 + H LEU 66 OK 86 87 100 99 2.0-3.5 2.1/8380=65...(16) QD1 LEU 116 + H LEU 66 OK 43 97 45 99 4.1-5.5 9393/1906=53...(17) QD2 LEU 69 - H LEU 66 poor 14 57 25 - 4.6-5.0 QD2 LEU 116 - H LEU 66 far 0 60 0 - 4.8-6.0 HB2 LEU 39 - H LEU 66 far 0 100 0 - 5.8-7.9 HG3 ARG 35 - H LEU 66 far 0 85 0 - 6.3-10.4 Violated in 0 structures by 0.00 A. Peak 11443 from nnoeabs.peaks (1.07, 7.64, 123.68 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + H LEU 66 OK 100 100 100 100 1.8-3.1 2.1/8379=79, 10878=72...(18) HG2 ARG 35 - H LEU 66 far 0 100 0 - 6.4-10.3 QG2 VAL 53 - H LEU 66 far 0 87 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 11449 from nnoeabs.peaks (8.99, 8.29, 127.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: H MET 59 + H LEU 64 OK 76 76 100 100 2.7-3.7 3.6/11448=98...(11) Violated in 0 structures by 0.00 A. Peak 11456 from nnoeabs.peaks (8.01, 7.84, 119.00 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: H ILE 58 - H ARG 55 far 0 60 0 - 7.3-10.2 H GLN 47 - H ARG 55 far 0 92 0 - 9.7-11.6 Violated in 20 structures by 3.65 A. Peak 11613 from nnoeabs.peaks (1.55, 8.66, 123.65 ppm; 5.82 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + H ILE 56 OK 99 100 100 100 2.5-5.4 3.0/1414=97...(6) HG2 ARG 55 + H ILE 56 OK 99 100 100 100 2.3-5.3 3.0/1414=97, 10610=57...(7) HB2 LEU 66 - H ILE 56 far 0 78 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 11625 from nnoeabs.peaks (8.16, 7.31, 121.11 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 11626 from nnoeabs.peaks (8.27, 7.31, 121.11 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.98: H ASP 32 + H ARG 35 OK 98 100 100 98 3.8-4.4 4.0/10796=57...(11) H LEU 39 - H ARG 35 far 0 100 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 11649 from nnoeabs.peaks (7.55, 7.55, 112.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HD21 ASN 54 OK 100 100 - 100 Peak 11650 from nnoeabs.peaks (6.84, 7.55, 112.07 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 54 + HD21 ASN 54 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 11651 from nnoeabs.peaks (6.85, 7.49, 112.07 ppm; 2.65 A): 2 out of 7 assignments used, quality = 0.90: HE21 GLN 62 + HE22 GLN 62 OK 69 69 100 100 1.7-1.7 1.7=100 * HE22 GLN 47 + HE21 GLN 47 OK 68 68 100 100 1.7-1.7 1.7=100 HE21 GLN 62 - HE22 GLN 25 far 3 51 5 - 3.5-9.0 HD22 ASN 54 - HE21 GLN 47 far 0 92 0 - 4.6-12.4 HZ PHE 23 - HE21 GLN 47 far 0 65 0 - 6.5-23.3 HZ PHE 23 - HE22 GLN 25 far 0 27 0 - 7.5-13.6 HZ PHE 23 - HE22 GLN 62 far 0 39 0 - 8.4-19.1 Violated in 0 structures by 0.00 A. Peak 11652 from nnoeabs.peaks (7.55, 6.84, 112.07 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 54 + HD22 ASN 54 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 95 - HE21 GLN 62 far 0 37 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 11653 from nnoeabs.peaks (6.84, 6.84, 112.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HD22 ASN 54 OK 100 100 - 100 HE21 GLN 62 + HE21 GLN 62 OK 35 35 - 100 Peak 11654 from nnoeabs.peaks (2.84, 6.84, 112.07 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASN 54 + HD22 ASN 54 OK 99 99 100 100 3.0-3.8 3.5=100 HE3 LYS 114 - HD22 ASN 54 far 0 87 0 - 5.6-17.5 HB2 ASP 40 - HD22 ASN 54 far 0 97 0 - 9.3-18.5 Violated in 0 structures by 0.00 A. Peak 11655 from nnoeabs.peaks (2.84, 7.55, 112.07 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: HB3 ASN 54 + HD21 ASN 54 OK 96 96 100 100 2.1-3.8 3.5=100 HE3 LYS 114 - HD21 ASN 54 far 0 76 0 - 6.6-17.9 Violated in 0 structures by 0.00 A. Peak 11656 from nnoeabs.peaks (2.75, 6.84, 112.07 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HB2 ASN 54 + HD22 ASN 54 OK 100 100 100 100 2.2-4.1 3.5=100 HB2 ASN 96 - HE21 GLN 62 poor 20 39 50 - 3.2-7.4 HE2 LYS 114 - HD22 ASN 54 far 5 99 5 - 4.5-18.3 HB3 PHE 43 - HD22 ASN 54 far 0 99 0 - 6.7-12.4 Violated in 3 structures by 0.00 A. Peak 11657 from nnoeabs.peaks (2.76, 7.55, 112.07 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HB2 ASN 54 + HD21 ASN 54 OK 98 98 100 100 2.2-3.6 3.5=100 HE2 LYS 114 - HD21 ASN 54 far 0 100 0 - 5.8-17.1 HB3 PHE 43 - HD21 ASN 54 far 0 95 0 - 6.2-12.2 Violated in 0 structures by 0.00 A. Peak 11658 from nnoeabs.peaks (1.88, 6.84, 112.07 ppm; 5.27 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 28 - HE21 GLN 62 far 0 30 0 - 7.4-15.1 QE MET 68 - HE21 GLN 62 far 0 25 0 - 8.9-11.9 HB2 LYS 24 - HE21 GLN 62 far 0 34 0 - 9.4-16.2 Violated in 20 structures by 3.65 A. Peak 11659 from nnoeabs.peaks (1.97, 6.84, 112.07 ppm; 5.08 A): 0 out of 10 assignments used, quality = 0.00: HG3 PRO 52 - HD22 ASN 54 poor 8 68 45 27 4.0-9.8 ~10447=18, 3622/3.5=7, ~9742=4 QE MET 11 - HD22 ASN 54 far 3 65 5 - 3.0-26.3 HB3 PRO 98 - HE21 GLN 62 far 1 29 5 - 4.0-12.1 QE MET 11 - HE21 GLN 62 far 1 25 5 - 5.3-18.9 HB2 LYS 61 - HE21 GLN 62 far 0 36 0 - 7.0-9.1 HB3 MET 11 - HD22 ASN 54 far 0 95 0 - 7.4-31.4 QE MET 59 - HE21 GLN 62 far 0 40 0 - 8.1-11.1 HB3 MET 11 - HE21 GLN 62 far 0 41 0 - 8.3-26.6 HB VAL 63 - HE21 GLN 62 far 0 39 0 - 8.4-8.8 HB ILE 56 - HD22 ASN 54 far 0 83 0 - 8.6-12.7 Violated in 12 structures by 0.60 A. Peak 11660 from nnoeabs.peaks (4.84, 7.55, 112.07 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.81: HA ASN 54 + HD21 ASN 54 OK 81 81 100 100 2.4-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 11661 from nnoeabs.peaks (4.86, 6.84, 112.07 ppm; 4.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 11671 from nnoeabs.peaks (3.02, 7.31, 121.11 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.86: HD3 ARG 35 + H ARG 35 OK 86 100 90 96 2.5-5.5 3.8/6185=63, 3.0/6188=60...(8) HE2 LYS 36 - H ARG 35 poor 20 100 20 - 4.7-8.3 HE3 LYS 36 - H ARG 35 far 10 100 10 - 5.0-7.8 HB2 PHE 67 - H ARG 35 far 0 76 0 - 5.3-7.3 Violated in 13 structures by 0.40 A. Peak 11672 from nnoeabs.peaks (1.60, 7.55, 117.50 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.85: HB2 LEU 87 + H LYS 86 OK 85 97 90 98 4.4-5.2 7001/6988=65...(11) HG3 ARG 109 - H LYS 86 far 0 68 0 - 7.0-10.2 HB2 LEU 79 - H LYS 86 far 0 98 0 - 10.0-10.7 Violated in 20 structures by 0.67 A. Peak 11673 from nnoeabs.peaks (1.84, 8.12, 116.88 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.87: HB3 LYS 85 + H LEU 87 OK 87 87 100 100 2.3-5.0 1.8/6996=88, 4.6/6988=54...(11) HB3 LYS 76 - H LEU 87 far 0 93 0 - 5.2-6.5 HB VAL 80 - H LEU 87 far 0 68 0 - 9.3-11.1 HG LEU 69 - H LEU 87 far 0 90 0 - 9.8-11.6 Violated in 16 structures by 0.43 A. Peak 11674 from nnoeabs.peaks (1.39, 7.54, 118.45 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.44: HB VAL 82 + H TRP 88 OK 44 89 50 100 4.9-6.5 2.1/8885=88...(15) HG3 LYS 93 - H LEU 95 far 0 39 0 - 5.3-6.6 HG2 LYS 86 - H TRP 88 far 0 100 0 - 5.5-6.5 HB2 ARG 109 - H TRP 88 far 0 99 0 - 6.7-9.1 HB2 LEU 69 - H LEU 95 far 0 67 0 - 7.5-9.7 Violated in 20 structures by 1.06 A. Peak 11675 from nnoeabs.peaks (1.13, 7.54, 118.45 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.95: QB ALA 105 + H TRP 88 OK 95 99 100 97 3.4-4.5 9211/7016=60...(9) QG2 THR 92 - H LEU 95 far 0 35 0 - 5.0-5.6 QG2 THR 92 - H TRP 88 far 0 63 0 - 5.5-6.3 HG LEU 64 - H LEU 95 far 0 61 0 - 8.6-11.0 QB ALA 105 - H LEU 95 far 0 65 0 - 8.8-10.9 Violated in 14 structures by 0.12 A. Peak 11676 from nnoeabs.peaks (3.86, 8.31, 113.66 ppm; 6.44 A): 1 out of 2 assignments used, quality = 0.66: HB2 SER 100 + H THR 99 OK 66 68 100 97 3.8-6.1 10119/3300=91...(4) HA ALA 104 - H THR 99 poor 16 89 45 41 5.7-10.8 10084/11281=18, ~3293=16...(4) Violated in 0 structures by 0.00 A. Peak 11678 from nnoeabs.peaks (0.33, 8.22, 110.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + H THR 74 OK 100 100 100 100 4.6-5.1 8985/3.6=87, 8577/3.2=86...(15) QD2 LEU 42 - H THR 74 far 0 89 0 - 8.9-10.1 Violated in 2 structures by 0.01 A. Peak 11679 from nnoeabs.peaks (0.10, 8.41, 125.14 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + H GLU 75 OK 100 100 100 100 4.5-4.7 6778/6790=93...(17) Violated in 0 structures by 0.00 A. Peak 11680 from nnoeabs.peaks (1.76, 8.41, 125.14 ppm; 4.88 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 72 - H GLU 75 far 0 83 0 - 6.3-7.3 HB2 GLU 81 - H GLU 75 far 0 68 0 - 7.4-9.5 HG LEU 95 - H GLU 75 far 0 99 0 - 9.5-11.9 Violated in 20 structures by 1.49 A. Peak 11681 from nnoeabs.peaks (7.49, 7.49, 83.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 49 + HE ARG 49 OK 100 100 - 100 Peak 11682 from nnoeabs.peaks (7.12, 7.49, 83.51 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HE ARG 49 OK 99 100 100 100 2.1-5.2 9828/2.9=78, 9804/2.9=73...(12) QD TYR 117 - HE ARG 49 poor 7 60 40 30 3.9-10.5 10648/10646=13...(5) Violated in 1 structures by 0.00 A. Peak 11683 from nnoeabs.peaks (4.28, 7.49, 83.51 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.88: * HA ARG 49 + HE ARG 49 OK 79 99 80 100 3.4-6.5 1242/3.9=75, 1244/2.9=71...(11) HA PRO 118 + HE ARG 49 OK 43 100 45 96 4.4-7.6 ~11511=49, ~10984=44...(11) HA2 GLY 50 - HE ARG 49 far 0 89 0 - 6.4-9.5 Violated in 4 structures by 0.02 A. Peak 11684 from nnoeabs.peaks (4.61, 7.49, 83.51 ppm; 5.56 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 129 - HE ARG 49 far 0 99 0 - 9.0-13.4 Violated in 20 structures by 5.32 A. Peak 11685 from nnoeabs.peaks (4.94, 7.49, 83.51 ppm; 5.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 11686 from nnoeabs.peaks (3.08, 7.49, 83.51 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 49 + HE ARG 49 OK 99 99 100 100 2.3-2.9 2.9=100 HA TYR 119 - HE ARG 49 far 0 100 0 - 5.8-9.4 Violated in 0 structures by 0.00 A. Peak 11687 from nnoeabs.peaks (2.09, 7.49, 83.51 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.92: HD2 ARG 49 + HE ARG 49 OK 83 83 100 100 2.3-2.9 2.9=100 HG2 PRO 118 + HE ARG 49 OK 54 100 55 99 1.9-7.3 ~10983=47, ~11511=40...(21) HG2 GLU 122 - HE ARG 49 far 5 95 5 - 5.0-9.7 HB2 PRO 129 - HE ARG 49 far 0 93 0 - 8.0-12.3 HB VAL 53 - HE ARG 49 far 0 99 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 11688 from nnoeabs.peaks (1.75, 7.49, 83.51 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: HB2 ARG 49 + HE ARG 49 OK 99 99 100 100 2.0-5.1 5.1=100 Violated in 0 structures by 0.00 A. Peak 11689 from nnoeabs.peaks (1.35, 7.49, 83.51 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: HB3 ARG 49 + HE ARG 49 OK 100 100 100 100 2.2-4.8 5.1=100 Violated in 0 structures by 0.00 A. Peak 11690 from nnoeabs.peaks (4.64, 7.75, 117.84 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.91: HA LEU 87 + H GLU 90 OK 91 99 100 93 3.2-4.1 2802/8954=62...(11) Violated in 1 structures by 0.01 A. Peak 11692 from nnoeabs.peaks (4.22, 8.08, 116.13 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.83: HA LYS 93 + H ASN 96 OK 83 100 85 98 2.9-4.6 10090=71, 9085/7130=50...(11) HB THR 92 - H ASN 96 far 7 65 10 - 4.2-5.0 Violated in 15 structures by 0.52 A. Peak 11693 from nnoeabs.peaks (2.16, 9.19, 121.48 ppm; 5.39 A): 0 out of 1 assignment used, quality = 0.00: HB3 PRO 57 - H TYR 112 poor 19 76 25 - 5.7-9.0 Violated in 20 structures by 1.41 A. Peak 11694 from nnoeabs.peaks (3.37, 8.66, 123.65 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HD2 PRO 57 + H ILE 56 OK 73 73 100 100 4.7-4.9 4.7=100 HD3 PRO 57 + H ILE 56 OK 65 65 100 100 4.7-5.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 11695 from nnoeabs.peaks (8.43, 8.97, 125.89 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H LYS 61 + H MET 59 OK 100 100 100 100 4.2-4.9 8295/1568=100...(14) H SER 103 - H MET 59 far 0 60 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 11696 from nnoeabs.peaks (8.29, 8.97, 125.89 ppm; 6.65 A): 1 out of 3 assignments used, quality = 1.00: H LEU 64 + H MET 59 OK 100 100 100 100 2.7-3.7 11448/1552=97...(12) H THR 99 - H MET 59 far 0 76 0 - 9.2-13.4 H GLN 25 - H MET 59 far 0 90 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 11697 from nnoeabs.peaks (7.51, 8.57, 117.31 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.85: H TYR 70 + H LEU 72 OK 85 85 100 100 4.8-4.9 4.1/6732=77...(14) H LEU 95 - H LEU 72 far 0 60 0 - 6.7-7.9 H ILE 91 - H LEU 72 far 0 81 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 11698 from nnoeabs.peaks (3.95, 7.54, 118.45 ppm; 3.67 A): 2 out of 4 assignments used, quality = 0.94: HA LYS 86 + H TRP 88 OK 83 90 100 92 2.9-3.1 3.6/7008=54, 2670=27...(12) HA3 GLY 94 + H LEU 95 OK 65 65 100 100 2.8-3.2 3.5=100 HA PHE 106 - H TRP 88 far 0 97 0 - 7.4-9.3 HA LEU 29 - H LEU 95 far 0 65 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 11699 from nnoeabs.peaks (1.93, 7.53, 120.51 ppm; 4.98 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 89 + H ILE 91 OK 99 99 100 100 4.9-5.8 7032/7048=86...(10) HB3 ARG 89 + H ILE 91 OK 49 65 75 100 5.6-6.0 4.4/7048=75, 3.0/7047=71...(9) QE MET 68 - H ILE 91 far 0 83 0 - 7.3-8.0 HB2 LYS 86 - H ILE 91 far 0 97 0 - 8.5-9.6 HB3 LEU 69 - H ILE 91 far 0 78 0 - 8.7-9.8 HG13 ILE 83 - H ILE 91 far 0 95 0 - 8.8-9.4 Violated in 3 structures by 0.02 A. Peak 11711 from nnoeabs.peaks (2.00, 7.19, 118.11 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.73: HB2 GLU 37 + H LYS 36 OK 73 96 100 76 4.4-4.8 4.6/10773=30...(8) HB3 GLU 37 - H LYS 36 far 0 98 0 - 5.9-6.1 Violated in 20 structures by 0.62 A. Peak 11712 from nnoeabs.peaks (1.91, 8.69, 121.53 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.89: HB3 PRO 52 + H VAL 53 OK 71 71 100 100 3.1-4.2 3.9=100 HG2 PRO 52 + H VAL 53 OK 62 68 100 91 4.9-5.8 ~9845=62, ~1325=26...(10) HG2 PRO 12 - H VAL 53 far 0 93 0 - 9.0-30.1 HG3 PRO 12 - H VAL 53 far 0 97 0 - 9.9-31.5 Violated in 0 structures by 0.00 A. Peak 11722 from nnoeabs.peaks (8.34, 6.79, 115.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + H LYS 76 OK 100 100 100 100 3.4-3.9 8669=93, 6834/6822=82...(7) Violated in 0 structures by 0.00 A. Peak 2 from aliabs.peaks (3.75, 3.75, 42.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 2 + QA GLY 2 OK 100 100 - 100 Peak 3 from aliabs.peaks (4.58, 4.58, 55.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 HA ASN 130 + HA ASN 130 OK 75 75 - 100 Peak 4 from aliabs.peaks (3.04, 4.58, 55.86 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5 from aliabs.peaks (3.08, 4.58, 55.86 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6 from aliabs.peaks (4.58, 3.04, 30.34 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.99: * HA HIS 10 + HB2 HIS 10 OK 99 100 100 99 2.2-3.0 3.0=91, 5/1.8=68...(7) Violated in 3 structures by 0.00 A. Peak 7 from aliabs.peaks (3.04, 3.04, 30.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 8 from aliabs.peaks (3.08, 3.04, 30.34 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 9 from aliabs.peaks (4.58, 3.08, 30.34 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.4-3.0 5=100, 6/1.8=67...(7) Violated in 6 structures by 0.01 A. Peak 10 from aliabs.peaks (3.04, 3.08, 30.34 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11 from aliabs.peaks (3.08, 3.08, 30.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 12 from aliabs.peaks (4.67, 4.67, 52.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 Peak 13 from aliabs.peaks (1.82, 4.67, 52.83 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 14 from aliabs.peaks (1.96, 4.67, 52.83 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 12 + HA MET 11 OK 27 90 30 100 4.2-4.5 2.3/51=76, 2.3/48=70...(17) HB3 PRO 52 - HA MET 11 far 0 65 0 - 5.7-32.9 HG2 PRO 52 - HA MET 11 far 0 68 0 - 6.6-34.9 HB2 LYS 61 - HA MET 11 far 0 99 0 - 6.8-26.4 Violated in 0 structures by 0.00 A. Peak 15 from aliabs.peaks (2.44, 4.67, 52.83 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-4.0 3.9=100 HG3 GLN 47 - HA MET 11 far 0 92 0 - 7.4-37.5 HG2 GLN 47 - HA MET 11 far 0 92 0 - 8.6-37.3 Violated in 0 structures by 0.00 A. Peak 16 from aliabs.peaks (2.37, 4.67, 52.83 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 2.6-3.7 36=98, 1.8/30=73...(15) HB2 GLN 47 - HA MET 11 far 0 92 0 - 6.9-35.0 Violated in 0 structures by 0.00 A. Peak 17 from aliabs.peaks (2.00, 4.67, 52.83 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 1.9-3.7 42=100, 43/3.0=74...(13) HG3 PRO 52 - HA MET 11 far 0 100 0 - 7.1-33.3 Violated in 0 structures by 0.00 A. Peak 18 from aliabs.peaks (4.67, 1.82, 32.13 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-2.9 3.0=100 HA ASP 16 - HB2 LYS 24 far 0 55 0 - 6.2-17.8 HA ASP 16 - HB2 MET 11 far 0 85 0 - 7.9-17.1 Violated in 0 structures by 0.00 A. Peak 19 from aliabs.peaks (1.82, 1.82, 32.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 HB2 LYS 24 + HB2 LYS 24 OK 73 73 - 100 Peak 20 from aliabs.peaks (1.96, 1.82, 32.13 ppm; 2.67 A): 1 out of 8 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 12 - HB2 MET 11 far 0 90 0 - 3.9-6.0 HB2 LYS 61 - HB2 MET 11 far 0 99 0 - 5.1-25.6 HB3 PRO 52 - HB2 MET 11 far 0 65 0 - 5.8-33.6 HG2 PRO 52 - HB2 MET 11 far 0 68 0 - 7.3-35.0 HB ILE 56 - HB2 LYS 24 far 0 46 0 - 8.3-12.5 HB3 PRO 98 - HB2 MET 11 far 0 95 0 - 8.8-30.1 HB ILE 56 - HB2 MET 11 far 0 73 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 21 from aliabs.peaks (2.44, 1.82, 32.13 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 28 + HB2 LYS 24 OK 27 61 50 89 3.5-5.6 11372/3.0=40...(11) HG3 GLN 47 - HB2 MET 11 far 0 92 0 - 6.5-38.1 HG2 GLN 47 - HB2 MET 11 far 0 92 0 - 7.2-36.8 QE MET 46 - HB2 MET 11 far 0 87 0 - 10.0-25.9 Violated in 0 structures by 0.00 A. Peak 22 from aliabs.peaks (2.37, 1.82, 32.13 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLN 25 - HB2 LYS 24 far 0 38 0 - 5.5-8.5 HB2 GLN 47 - HB2 MET 11 far 0 92 0 - 5.9-35.3 HG2 GLN 25 - HB2 LYS 24 far 0 73 0 - 6.0-8.2 HB2 PRO 98 - HB2 MET 11 far 0 68 0 - 9.7-29.9 Violated in 0 structures by 0.00 A. Peak 23 from aliabs.peaks (2.00, 1.82, 32.13 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.9-3.5 43=100, 35/3.0=53...(16) HB VAL 63 - HB2 LYS 24 far 0 69 0 - 7.4-11.0 HG3 PRO 52 - HB2 MET 11 far 0 100 0 - 7.8-33.2 QE MET 59 - HB2 MET 11 far 0 95 0 - 8.2-20.5 HB ILE 56 - HB2 LYS 24 far 0 69 0 - 8.3-12.5 QE MET 11 - HB2 LYS 24 far 0 73 0 - 8.3-19.4 HB ILE 56 - HB2 MET 11 far 0 99 0 - 9.8-22.1 Violated in 1 structures by 0.02 A. Peak 24 from aliabs.peaks (4.67, 1.96, 32.13 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 16 - HB3 MET 11 far 0 85 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 25 from aliabs.peaks (1.82, 1.96, 32.13 ppm; 2.70 A): 2 out of 6 assignments used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 41 65 65 97 2.8-4.2 3.4=51, 1.8/539=24...(40) HD2 LYS 34 - HB2 LYS 34 poor 18 52 35 - 2.6-4.2 HD3 LYS 36 - HB2 LYS 34 far 0 77 0 - 5.9-7.8 HB2 LYS 93 - HB3 PRO 98 far 0 49 0 - 8.0-13.6 HB2 MET 11 - HB3 PRO 98 far 0 82 0 - 8.8-30.1 Violated in 0 structures by 0.00 A. Peak 26 from aliabs.peaks (1.96, 1.96, 32.13 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 79 79 - 100 HB3 PRO 98 + HB3 PRO 98 OK 73 73 - 100 Peak 27 from aliabs.peaks (2.44, 1.96, 32.13 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 47 - HB3 MET 11 far 0 92 0 - 5.2-36.6 HB3 PRO 33 - HB2 LYS 34 far 0 77 0 - 5.8-6.4 HG2 GLN 47 - HB3 MET 11 far 0 92 0 - 6.1-36.8 HG2 MET 11 - HB3 PRO 98 far 0 82 0 - 7.9-29.4 HG2 MET 68 - HB2 LYS 34 far 0 74 0 - 8.0-10.9 QE MET 46 - HB3 MET 11 far 0 87 0 - 9.7-27.1 Violated in 0 structures by 0.00 A. Peak 28 from aliabs.peaks (2.37, 1.96, 32.13 ppm; 3.43 A): 2 out of 8 assignments used, quality = 1.00: * HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 + HB3 PRO 98 OK 49 49 100 100 1.8-1.8 1.8=100 HG3 MET 59 - HB3 PRO 98 far 0 44 0 - 4.4-10.1 HG3 GLU 37 - HB2 LYS 34 far 0 73 0 - 4.4-8.3 HG2 MET 59 - HB3 PRO 98 far 0 51 0 - 4.6-11.7 HB2 GLN 47 - HB3 MET 11 far 0 92 0 - 5.1-34.1 HG3 MET 11 - HB3 PRO 98 far 0 82 0 - 8.3-29.7 HG2 GLN 25 - HB3 PRO 98 far 0 82 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 29 from aliabs.peaks (2.00, 1.96, 32.13 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 3.2-3.9 43/1.8=96, 4.2=85...(13) QE MET 59 - HB3 PRO 98 far 4 73 5 - 4.0-9.1 HB3 GLU 37 - HB2 LYS 34 far 0 40 0 - 6.0-7.5 QE MET 11 - HB3 PRO 98 far 0 82 0 - 6.1-22.9 HG3 PRO 52 - HB3 MET 11 far 0 100 0 - 7.1-33.3 QE MET 59 - HB3 MET 11 far 0 95 0 - 8.8-21.2 HB ILE 56 - HB3 MET 11 far 0 99 0 - 9.7-20.9 Violated in 0 structures by 0.00 A. Peak 30 from aliabs.peaks (4.67, 2.44, 31.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-4.0 3.9=100 HA ASP 16 - HG2 MET 11 far 0 85 0 - 8.2-15.7 Violated in 3 structures by 0.01 A. Peak 31 from aliabs.peaks (1.82, 2.44, 31.69 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 90 90 100 100 2.4-2.7 2.9=100 HD3 LYS 36 - HB3 PRO 33 poor 19 97 20 - 4.0-6.2 HD3 LYS 34 - HB3 PRO 33 far 0 85 0 - 4.8-6.5 HD2 LYS 34 - HB3 PRO 33 far 0 71 0 - 4.9-5.1 HB3 LEU 72 - HG2 MET 68 far 0 89 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 32 from aliabs.peaks (1.96, 2.44, 31.69 ppm; 3.73 A): 2 out of 10 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 12 + HG2 MET 11 OK 59 90 65 100 3.2-7.3 2.3/8014=48, 8019/3.9=38...(29) HB3 PRO 52 - HG2 MET 11 far 3 65 5 - 3.9-33.3 HB2 LYS 61 - HG2 MET 11 far 0 99 0 - 5.1-25.1 HG2 PRO 52 - HG2 MET 11 far 0 68 0 - 5.4-35.3 HB2 LYS 34 - HB3 PRO 33 far 0 98 0 - 5.8-6.4 HB3 PRO 98 - HG2 MET 11 far 0 95 0 - 7.9-29.4 HB2 LYS 34 - HG2 MET 68 far 0 92 0 - 8.0-10.9 HB ILE 56 - HG2 MET 11 far 0 73 0 - 9.9-21.3 HB3 GLU 75 - HG2 MET 68 far 0 81 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 33 from aliabs.peaks (2.44, 2.44, 31.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 96 96 - 100 HG2 MET 68 + HG2 MET 68 OK 88 88 - 100 Peak 34 from aliabs.peaks (2.37, 2.44, 31.69 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB3 PRO 33 far 0 93 0 - 3.8-6.2 HB2 GLN 47 - HG2 MET 11 far 0 92 0 - 5.5-35.3 HG2 GLN 25 - HG2 MET 68 far 0 92 0 - 7.1-12.3 HG3 GLN 25 - HG2 MET 68 far 0 53 0 - 7.3-11.6 HB2 PRO 98 - HG2 MET 11 far 0 68 0 - 9.0-29.2 HG3 GLN 25 - HG2 MET 11 far 0 63 0 - 9.1-22.2 HG2 MET 59 - HG2 MET 68 far 0 60 0 - 9.9-13.8 HG2 GLN 25 - HG2 MET 11 far 0 100 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 35 from aliabs.peaks (2.00, 2.44, 31.69 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * QE MET 11 + HG2 MET 11 OK 100 100 100 100 2.1-3.4 3.3=100 HG3 PRO 52 - HG2 MET 11 far 0 100 0 - 5.5-33.6 HB3 GLU 37 - HB3 PRO 33 far 0 56 0 - 6.0-7.5 QE MET 59 - HG2 MET 11 far 0 95 0 - 8.5-19.7 QE MET 59 - HG2 MET 68 far 0 84 0 - 8.9-11.8 HB VAL 63 - HG2 MET 11 far 0 98 0 - 9.8-18.3 HB ILE 56 - HG2 MET 11 far 0 99 0 - 9.9-21.3 HB3 GLU 75 - HG2 MET 68 far 0 77 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 36 from aliabs.peaks (4.67, 2.37, 31.69 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 2.6-3.7 16=100, 30/1.8=74...(15) HA ASP 16 - HG3 MET 11 far 0 85 0 - 7.2-16.1 Violated in 0 structures by 0.00 A. Peak 37 from aliabs.peaks (1.82, 2.37, 31.69 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 38 from aliabs.peaks (1.96, 2.37, 31.69 ppm; 3.12 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 52 - HG3 MET 11 far 3 65 5 - 3.1-33.2 HG2 PRO 52 - HG3 MET 11 far 0 68 0 - 4.4-35.2 HB2 LYS 61 - HG3 MET 11 far 0 99 0 - 4.6-25.9 HG2 PRO 12 - HG3 MET 11 far 0 90 0 - 4.7-6.2 HB3 PRO 98 - HG3 MET 11 far 0 95 0 - 8.3-29.7 Violated in 0 structures by 0.00 A. Peak 39 from aliabs.peaks (2.44, 2.37, 31.69 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 47 - HG3 MET 11 far 0 92 0 - 4.7-38.1 HG2 GLN 47 - HG3 MET 11 far 0 92 0 - 5.9-37.7 QE MET 46 - HG3 MET 11 far 0 87 0 - 8.4-26.8 Violated in 0 structures by 0.00 A. Peak 40 from aliabs.peaks (2.37, 2.37, 31.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 41 from aliabs.peaks (2.00, 2.37, 31.69 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.4-3.4 3.3=100 HG3 PRO 52 - HG3 MET 11 far 0 100 0 - 5.0-33.8 QE MET 59 - HG3 MET 11 far 0 95 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 42 from aliabs.peaks (4.67, 2.00, 16.84 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 1.9-3.7 17=90, 3.0/43=70...(13) HA GLN 111 - QE MET 59 far 0 52 0 - 5.4-8.1 HA ASP 16 - QE MET 11 far 0 85 0 - 5.8-13.6 HA ASP 16 - QE MET 59 far 0 46 0 - 7.5-17.5 Violated in 2 structures by 0.00 A. Peak 43 from aliabs.peaks (1.82, 2.00, 16.84 ppm; 2.90 A): 1 out of 8 assignments used, quality = 0.99: * HB2 MET 11 + QE MET 11 OK 99 100 100 99 1.9-3.5 23=76, 3.0/35=43...(16) HG2 PRO 57 - QE MET 59 far 0 49 0 - 5.4-7.8 HB3 MET 68 - QE MET 59 far 0 60 0 - 7.1-9.7 HB3 LEU 72 - QE MET 59 far 0 58 0 - 8.1-10.4 HB3 ARG 145 - QE MET 59 far 0 36 0 - 8.2-24.5 HB2 MET 11 - QE MET 59 far 0 61 0 - 8.2-20.5 HB2 LYS 24 - QE MET 11 far 0 100 0 - 8.3-19.4 HB2 LYS 93 - QE MET 59 far 0 35 0 - 9.1-10.7 Violated in 3 structures by 0.05 A. Peak 44 from aliabs.peaks (1.96, 2.00, 16.84 ppm; 3.94 A): 3 out of 12 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 3.2-3.9 29=100, 1.8/43=96...(13) HG2 PRO 12 + QE MET 11 OK 90 90 100 100 2.2-4.1 2.3/11046=69...(21) HB2 LYS 61 + QE MET 11 OK 33 99 45 74 2.6-19.0 8005/10590=45...(7) HB3 PRO 52 - QE MET 11 far 3 65 5 - 4.7-27.6 HB3 PRO 98 - QE MET 59 far 3 54 5 - 4.0-9.1 HB3 PRO 98 - QE MET 11 far 0 95 0 - 6.1-22.9 HG2 PRO 52 - QE MET 11 far 0 68 0 - 6.6-28.9 HB2 LYS 61 - QE MET 59 far 0 59 0 - 8.0-10.6 HB ILE 56 - QE MET 11 far 0 73 0 - 8.7-17.6 HB3 MET 11 - QE MET 59 far 0 61 0 - 8.8-21.2 HB ILE 56 - QE MET 59 far 0 38 0 - 8.9-11.2 HG2 PRO 12 - QE MET 59 far 0 50 0 - 9.5-19.1 Violated in 0 structures by 0.00 A. Peak 45 from aliabs.peaks (2.44, 2.00, 16.84 ppm; 3.75 A): 1 out of 7 assignments used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.1-3.4 3.3=100 HG3 GLN 47 - QE MET 11 far 0 92 0 - 6.8-31.4 HG2 GLN 47 - QE MET 11 far 0 92 0 - 7.3-30.3 QE MET 46 - QE MET 11 far 0 87 0 - 7.8-21.5 HG2 MET 11 - QE MET 59 far 0 61 0 - 8.5-19.7 HG2 MET 68 - QE MET 59 far 0 58 0 - 8.9-11.8 QE MET 46 - QE MET 59 far 0 47 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 46 from aliabs.peaks (2.37, 2.00, 16.84 ppm; 3.12 A): 3 out of 14 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 99 100 100 99 2.4-3.4 3.3=81, 1.8/35=70...(12) HG2 MET 59 + QE MET 59 OK 35 36 100 96 2.0-3.4 3.4=79, 3.0/1607=31...(16) HG3 MET 59 + QE MET 59 OK 30 32 100 94 2.1-3.4 3.4=79, 3.0/1607=31...(12) HB2 PRO 98 - QE MET 59 far 0 35 0 - 4.7-9.3 HB2 GLN 47 - QE MET 11 far 0 92 0 - 5.6-29.1 HG3 GLN 25 - QE MET 11 far 0 63 0 - 6.2-19.2 HB2 PRO 98 - QE MET 11 far 0 68 0 - 6.6-22.7 HG2 GLN 25 - QE MET 11 far 0 100 0 - 6.7-17.8 HG3 MET 59 - QE MET 11 far 0 63 0 - 8.2-18.5 HG3 GLN 25 - QE MET 59 far 0 32 0 - 8.5-12.2 HG2 MET 46 - QE MET 11 far 0 65 0 - 9.0-27.7 HG2 MET 59 - QE MET 11 far 0 71 0 - 9.2-19.1 HG2 GLN 25 - QE MET 59 far 0 61 0 - 9.6-11.6 HG3 MET 11 - QE MET 59 far 0 61 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 47 from aliabs.peaks (2.00, 2.00, 16.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE MET 11 + QE MET 11 OK 100 100 - 100 QE MET 59 + QE MET 59 OK 54 54 - 100 Peak 48 from aliabs.peaks (4.67, 3.58, 50.34 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.0-2.4 49=100, 51/1.8=80...(14) HA ASP 16 - HD2 PRO 12 far 0 85 0 - 6.4-14.4 Violated in 0 structures by 0.00 A. Peak 49 from aliabs.peaks (3.58, 4.67, 52.83 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HA MET 11 OK 100 100 100 100 2.0-2.4 48=100, 1.8/51=86...(14) HA LYS 61 - HA MET 11 far 0 76 0 - 8.4-24.8 Violated in 0 structures by 0.00 A. Peak 50 from aliabs.peaks (4.67, 3.64, 50.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HD3 PRO 12 OK 100 100 100 100 2.3-2.3 51=100, 48/1.8=67...(14) HA ASP 16 - HD3 PRO 12 far 0 85 0 - 6.8-14.3 Violated in 0 structures by 0.00 A. Peak 51 from aliabs.peaks (3.64, 4.67, 52.83 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HA MET 11 OK 100 100 100 100 2.3-2.3 50=90, 1.8/48=63...(14) Violated in 0 structures by 0.00 A. Peak 52 from aliabs.peaks (4.33, 3.58, 50.34 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 12 + HD2 PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 HA THR 18 - HD2 PRO 12 far 0 90 0 - 8.4-17.4 Violated in 0 structures by 0.00 A. Peak 53 from aliabs.peaks (1.76, 3.58, 50.34 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HB ILE 58 - HD2 PRO 12 far 0 65 0 - 9.2-18.5 Violated in 0 structures by 0.00 A. Peak 54 from aliabs.peaks (2.24, 3.58, 50.34 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLN 62 - HD2 PRO 12 far 4 78 5 - 4.9-23.1 HG3 GLN 62 - HD2 PRO 12 far 0 81 0 - 6.0-24.2 Violated in 0 structures by 0.00 A. Peak 55 from aliabs.peaks (1.95, 3.58, 50.34 ppm; 3.37 A): 3 out of 7 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 MET 11 + HD2 PRO 12 OK 72 90 80 100 3.4-4.4 3.0/48=57, 1.8/8010=44...(25) HG3 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 LYS 61 - HD2 PRO 12 far 0 98 0 - 5.1-24.2 HB3 PRO 52 - HD2 PRO 12 far 0 97 0 - 5.6-32.7 HG2 PRO 52 - HD2 PRO 12 far 0 97 0 - 7.1-34.8 HB3 PRO 98 - HD2 PRO 12 far 0 100 0 - 9.7-29.2 Violated in 0 structures by 0.00 A. Peak 56 from aliabs.peaks (1.92, 3.58, 50.34 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.3-2.7 2.3=100 HB3 PRO 52 - HD2 PRO 12 far 0 93 0 - 5.6-32.7 HB2 GLN 62 - HD2 PRO 12 far 0 68 0 - 6.5-22.3 HG2 PRO 52 - HD2 PRO 12 far 0 92 0 - 7.1-34.8 HB3 PRO 98 - HD2 PRO 12 far 0 63 0 - 9.7-29.2 Violated in 0 structures by 0.00 A. Peak 57 from aliabs.peaks (3.58, 3.58, 50.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD2 PRO 12 OK 100 100 - 100 Peak 58 from aliabs.peaks (3.64, 3.58, 50.34 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 60 from aliabs.peaks (4.33, 3.64, 50.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 HA THR 18 - HD3 PRO 12 far 0 90 0 - 7.8-17.2 Violated in 0 structures by 0.00 A. Peak 61 from aliabs.peaks (1.76, 3.64, 50.34 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from aliabs.peaks (2.24, 3.64, 50.34 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLN 62 - HD3 PRO 12 far 0 78 0 - 5.6-24.2 HG3 GLN 62 - HD3 PRO 12 far 0 81 0 - 6.3-25.4 Violated in 0 structures by 0.00 A. Peak 63 from aliabs.peaks (1.95, 3.64, 50.34 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HD3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB3 MET 11 - HD3 PRO 12 far 0 90 0 - 4.4-5.1 HB2 LYS 61 - HD3 PRO 12 far 0 98 0 - 5.9-25.1 HB3 PRO 52 - HD3 PRO 12 far 0 97 0 - 6.8-33.4 HG2 PRO 52 - HD3 PRO 12 far 0 97 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 64 from aliabs.peaks (1.92, 3.64, 50.34 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 68 0 - 5.1-23.5 HB3 PRO 52 - HD3 PRO 12 far 0 93 0 - 6.8-33.4 HG2 PRO 52 - HD3 PRO 12 far 0 92 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 65 from aliabs.peaks (3.58, 3.64, 50.34 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 61 - HD3 PRO 12 far 0 76 0 - 7.6-23.6 Violated in 0 structures by 0.00 A. Peak 66 from aliabs.peaks (3.64, 3.64, 50.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD3 PRO 12 OK 100 100 - 100 Peak 68 from aliabs.peaks (4.33, 4.33, 63.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HA PRO 12 OK 100 100 - 100 Peak 69 from aliabs.peaks (1.76, 4.33, 63.02 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB ILE 58 - HA PRO 12 far 0 65 0 - 7.9-20.6 HB3 MET 59 - HA PRO 12 far 0 85 0 - 10.0-24.3 Violated in 0 structures by 0.00 A. Peak 70 from aliabs.peaks (2.24, 4.33, 63.02 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 62 - HA PRO 12 far 0 78 0 - 4.3-24.1 HG3 GLN 62 - HA PRO 12 far 0 81 0 - 5.1-25.5 Violated in 0 structures by 0.00 A. Peak 71 from aliabs.peaks (1.95, 4.33, 63.02 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 92=100, 8019/4.8=35...(7) HG3 PRO 12 + HA PRO 12 OK 70 71 100 100 3.9-4.0 3.8=97, 1.8/92=75...(5) HB2 LYS 61 - HA PRO 12 far 5 98 5 - 3.3-25.4 HB3 MET 11 - HA PRO 12 far 0 90 0 - 5.2-6.1 HB3 PRO 52 - HA PRO 12 far 0 97 0 - 9.5-30.3 Violated in 0 structures by 0.00 A. Peak 72 from aliabs.peaks (1.92, 4.33, 63.02 ppm; 4.44 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 12 + HA PRO 12 OK 71 71 100 100 3.9-4.0 3.8=100 HB2 GLN 62 - HA PRO 12 far 3 68 5 - 3.5-23.6 HB2 MET 59 - HA PRO 12 far 0 97 0 - 8.7-25.0 HB3 PRO 52 - HA PRO 12 far 0 93 0 - 9.5-30.3 Violated in 0 structures by 0.00 A. Peak 73 from aliabs.peaks (3.58, 4.33, 63.02 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HA PRO 12 OK 100 100 100 100 4.1-4.1 3.6=100 HA LYS 61 - HA PRO 12 far 8 76 10 - 5.2-24.2 Violated in 0 structures by 0.00 A. Peak 74 from aliabs.peaks (3.64, 4.33, 63.02 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 76 from aliabs.peaks (4.33, 1.76, 31.89 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA THR 18 - HB2 PRO 12 far 0 90 0 - 6.3-15.4 Violated in 0 structures by 0.00 A. Peak 77 from aliabs.peaks (1.76, 1.76, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HB2 PRO 12 OK 100 100 - 100 Peak 78 from aliabs.peaks (2.24, 1.76, 31.89 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 62 - HB2 PRO 12 far 4 78 5 - 3.0-23.4 HG3 GLN 62 - HB2 PRO 12 far 0 81 0 - 4.2-24.6 Violated in 0 structures by 0.00 A. Peak 79 from aliabs.peaks (1.95, 1.76, 31.89 ppm; 3.04 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB2 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 LYS 61 - HB2 PRO 12 far 5 98 5 - 3.5-24.3 HB3 MET 11 - HB2 PRO 12 far 0 90 0 - 6.6-7.1 HB3 PRO 52 - HB2 PRO 12 far 0 97 0 - 9.4-32.0 HB3 PRO 98 - HB2 PRO 12 far 0 100 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 80 from aliabs.peaks (1.92, 1.76, 31.89 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB2 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 3 68 5 - 3.7-22.9 HB2 MET 59 - HB2 PRO 12 far 0 97 0 - 7.8-24.1 HB3 PRO 52 - HB2 PRO 12 far 0 93 0 - 9.4-32.0 HB3 PRO 98 - HB2 PRO 12 far 0 63 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 81 from aliabs.peaks (3.58, 1.76, 31.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 61 - HB2 PRO 12 far 0 76 0 - 5.4-23.0 Violated in 0 structures by 0.00 A. Peak 82 from aliabs.peaks (3.64, 1.76, 31.89 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 84 from aliabs.peaks (4.33, 2.24, 31.89 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA THR 18 - HB3 PRO 12 far 0 90 0 - 6.6-15.3 Violated in 0 structures by 0.00 A. Peak 85 from aliabs.peaks (1.76, 2.24, 31.89 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 58 - HB3 PRO 12 far 0 65 0 - 6.3-18.1 HB3 MET 59 - HB3 PRO 12 far 0 85 0 - 9.7-22.1 Violated in 0 structures by 0.00 A. Peak 86 from aliabs.peaks (2.24, 2.24, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB3 PRO 12 OK 100 100 - 100 Peak 87 from aliabs.peaks (1.95, 2.24, 31.89 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 LYS 61 - HB3 PRO 12 far 15 98 15 - 2.2-22.9 HB3 MET 11 - HB3 PRO 12 far 0 90 0 - 6.5-7.3 HB3 PRO 98 - HB3 PRO 12 far 0 100 0 - 8.6-29.2 HB3 PRO 52 - HB3 PRO 12 far 0 97 0 - 9.4-31.0 Violated in 0 structures by 0.00 A. Peak 88 from aliabs.peaks (1.92, 2.24, 31.89 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB3 PRO 12 far 0 68 0 - 4.7-21.3 HB2 MET 59 - HB3 PRO 12 far 0 97 0 - 8.5-22.8 HB3 PRO 98 - HB3 PRO 12 far 0 63 0 - 8.6-29.2 HB3 PRO 52 - HB3 PRO 12 far 0 93 0 - 9.4-31.0 Violated in 0 structures by 0.00 A. Peak 89 from aliabs.peaks (3.58, 2.24, 31.89 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 61 - HB3 PRO 12 far 8 76 10 - 4.4-21.6 Violated in 0 structures by 0.00 A. Peak 90 from aliabs.peaks (3.64, 2.24, 31.89 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 92 from aliabs.peaks (4.33, 1.95, 27.30 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.99: * HA PRO 12 + HG2 PRO 12 OK 99 100 100 99 3.9-4.0 3.8=94, 72/1.8=37...(7) HB THR 51 - HG2 PRO 52 far 0 57 0 - 6.7-7.0 HA THR 18 - HG2 PRO 12 far 0 90 0 - 8.4-16.3 HA TYR 70 - HG13 ILE 83 far 0 27 0 - 9.4-10.7 Violated in 20 structures by 0.13 A. Peak 93 from aliabs.peaks (1.76, 1.95, 27.30 ppm; 3.04 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 27 27 100 100 2.6-2.9 3.0=100 HB2 GLU 81 - HG13 ILE 83 far 0 22 0 - 6.5-8.5 HB ILE 58 - HG2 PRO 12 far 0 65 0 - 7.8-17.1 HB2 ARG 49 - HG2 PRO 52 far 0 75 0 - 7.9-9.4 HG3 ARG 140 - HG13 ILE 83 far 0 22 0 - 9.7-10.9 HB3 ARG 55 - HG2 PRO 12 far 0 73 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 94 from aliabs.peaks (2.24, 1.95, 27.30 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLN 62 - HG2 PRO 12 far 0 78 0 - 4.3-21.3 HG2 MET 113 - HG13 ILE 83 far 0 27 0 - 5.4-10.3 HG3 GLN 62 - HG2 PRO 12 far 0 81 0 - 5.4-22.5 Violated in 0 structures by 0.00 A. Peak 95 from aliabs.peaks (1.95, 1.95, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 87 87 - 100 HG13 ILE 83 + HG13 ILE 83 OK 22 22 - 100 Peak 96 from aliabs.peaks (1.92, 1.95, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 0.96: HG2 PRO 52 + HG2 PRO 52 OK 80 80 - 100 HG2 PRO 12 + HG2 PRO 12 OK 71 71 - 100 HG13 ILE 83 + HG13 ILE 83 OK 30 30 - 100 Reference assignment not found: HG3 PRO 12 - HG2 PRO 12 Peak 97 from aliabs.peaks (3.58, 1.95, 27.30 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA LYS 61 - HG2 PRO 12 far 0 76 0 - 4.9-20.9 HD2 PRO 12 - HG2 PRO 52 far 0 92 0 - 7.1-34.8 Violated in 0 structures by 0.00 A. Peak 98 from aliabs.peaks (3.64, 1.95, 27.30 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 12 - HG2 PRO 52 far 0 92 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 100 from aliabs.peaks (4.33, 1.92, 27.30 ppm; 4.69 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 51 - HG2 PRO 52 far 0 45 0 - 6.7-7.0 HA THR 18 - HG3 PRO 12 far 0 90 0 - 8.3-16.7 HA TYR 70 - HG13 ILE 83 far 0 51 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 101 from aliabs.peaks (1.76, 1.92, 27.30 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 52 52 100 100 2.6-2.9 3.0=100 HB2 GLU 81 - HG13 ILE 83 far 0 42 0 - 6.5-8.5 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 7.9-9.4 HB ILE 58 - HG3 PRO 12 far 0 65 0 - 8.6-17.7 HG3 ARG 140 - HG13 ILE 83 far 0 43 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 102 from aliabs.peaks (2.24, 1.92, 27.30 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 MET 113 - HG13 ILE 83 far 0 52 0 - 5.4-10.3 HG2 GLN 62 - HG3 PRO 12 far 0 78 0 - 5.6-22.4 HG3 GLN 62 - HG3 PRO 12 far 0 81 0 - 5.9-23.5 Violated in 0 structures by 0.00 A. Peak 103 from aliabs.peaks (1.95, 1.92, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 0.95: HG2 PRO 52 + HG2 PRO 52 OK 72 72 - 100 HG3 PRO 12 + HG3 PRO 12 OK 71 71 - 100 HG13 ILE 83 + HG13 ILE 83 OK 43 43 - 100 Reference assignment not found: HG2 PRO 12 - HG3 PRO 12 Peak 104 from aliabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 65 65 - 100 HG13 ILE 83 + HG13 ILE 83 OK 57 57 - 100 Peak 105 from aliabs.peaks (3.58, 1.92, 27.30 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA LYS 61 - HG3 PRO 12 far 0 76 0 - 5.7-21.6 HD2 PRO 12 - HG2 PRO 52 far 0 77 0 - 7.1-34.8 Violated in 0 structures by 0.00 A. Peak 106 from aliabs.peaks (3.64, 1.92, 27.30 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 109 + HG13 ILE 83 OK 30 31 100 95 4.1-4.8 3.0/11118=47...(16) HD3 PRO 12 - HG2 PRO 52 far 0 77 0 - 7.8-35.5 Violated in 0 structures by 0.00 A. Peak 109 from aliabs.peaks (4.53, 4.53, 53.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 13 + HA ASP 13 OK 100 100 - 100 Peak 110 from aliabs.peaks (2.50, 4.53, 53.36 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 111 from aliabs.peaks (2.72, 4.53, 53.36 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 16 - HA ASP 13 far 0 78 0 - 5.5-11.6 HB2 ASN 54 - HA ASP 13 far 0 76 0 - 7.1-22.6 HB3 PHE 43 - HA ASP 13 far 0 73 0 - 7.4-25.7 Violated in 0 structures by 0.00 A. Peak 114 from aliabs.peaks (4.53, 2.50, 40.83 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 14 - HB2 ASP 13 far 10 98 10 - 4.3-6.2 Violated in 0 structures by 0.00 A. Peak 115 from aliabs.peaks (2.50, 2.50, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB2 ASP 13 OK 100 100 - 100 Peak 116 from aliabs.peaks (2.72, 2.50, 40.83 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 13 + HB2 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB2 ASP 13 far 0 78 0 - 5.6-13.0 HB2 ASN 54 - HB2 ASP 13 far 0 76 0 - 8.8-23.5 Violated in 0 structures by 0.00 A. Peak 119 from aliabs.peaks (4.53, 2.72, 40.83 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.5-3.0 3.0=100 HA HIS 14 - HB3 ASP 13 far 15 98 15 - 4.4-6.2 Violated in 0 structures by 0.00 A. Peak 120 from aliabs.peaks (2.50, 2.72, 40.83 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB3 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 121 from aliabs.peaks (2.72, 2.72, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 13 + HB3 ASP 13 OK 100 100 - 100 Peak 124 from aliabs.peaks (4.52, 4.52, 55.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 14 + HA HIS 14 OK 100 100 - 100 Peak 125 from aliabs.peaks (2.98, 4.52, 55.94 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.4-2.9 130=100, 1.8/136=61...(9) Violated in 19 structures by 0.11 A. Peak 126 from aliabs.peaks (2.92, 4.52, 55.94 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 2.8-3.0 136=100, 1.8/130=73...(9) HE2 LYS 61 - HA HIS 14 far 0 99 0 - 4.9-19.8 HE3 LYS 61 - HA HIS 14 far 0 97 0 - 5.9-21.4 Violated in 20 structures by 0.22 A. Peak 127 from aliabs.peaks (6.87, 4.52, 55.94 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.94: * HD2 HIS 14 + HA HIS 14 OK 94 100 100 94 3.3-3.4 133/125=63, 5501=61, 139/136=60 HZ PHE 23 - HA HIS 14 far 0 100 0 - 7.4-21.1 Violated in 20 structures by 0.19 A. Peak 130 from aliabs.peaks (4.52, 2.98, 30.44 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.4-2.9 125=100, 126/1.8=61...(9) HA ASP 13 - HB2 HIS 14 far 0 98 0 - 4.1-6.6 Violated in 19 structures by 0.11 A. Peak 131 from aliabs.peaks (2.98, 2.98, 30.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB2 HIS 14 OK 100 100 - 100 Peak 132 from aliabs.peaks (2.92, 2.98, 30.44 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 14 + HB2 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 61 - HB2 HIS 14 far 0 99 0 - 3.6-18.7 HE3 LYS 61 - HB2 HIS 14 far 0 97 0 - 4.8-20.3 Violated in 0 structures by 0.00 A. Peak 133 from aliabs.peaks (6.87, 2.98, 30.44 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.94: * HD2 HIS 14 + HB2 HIS 14 OK 94 100 100 94 2.8-3.0 133=74, 139/1.8=58, 127/125=48 HZ PHE 23 - HB2 HIS 14 far 0 100 0 - 7.2-22.7 Violated in 1 structures by 0.00 A. Peak 136 from aliabs.peaks (4.52, 2.92, 30.44 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 2.8-3.0 126=100, 125/1.8=66...(9) HA ASP 13 - HB3 HIS 14 far 0 98 0 - 4.4-5.8 Violated in 20 structures by 0.40 A. Peak 137 from aliabs.peaks (2.98, 2.92, 30.44 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 27 - HB3 HIS 14 far 0 100 0 - 8.9-23.6 Violated in 0 structures by 0.00 A. Peak 138 from aliabs.peaks (2.92, 2.92, 30.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB3 HIS 14 OK 100 100 - 100 Peak 139 from aliabs.peaks (6.87, 2.92, 30.44 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HD2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 3.9-4.0 139=100, 133/1.8=78, 127/126=59 HZ PHE 23 - HB3 HIS 14 far 0 100 0 - 7.2-22.6 Violated in 20 structures by 0.66 A. Peak 142 from aliabs.peaks (3.74, 3.74, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 HA3 GLY 15 + HA3 GLY 15 OK 90 90 - 100 Peak 143 from aliabs.peaks (3.75, 3.74, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 15 + HA2 GLY 15 OK 98 98 - 100 HA3 GLY 15 + HA3 GLY 15 OK 94 94 - 100 Reference assignment not found: HA3 GLY 15 - HA2 GLY 15 Peak 146 from aliabs.peaks (3.74, 3.75, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 98 98 - 100 HA2 GLY 15 + HA2 GLY 15 OK 94 94 - 100 Reference assignment not found: HA2 GLY 15 - HA3 GLY 15 Peak 147 from aliabs.peaks (3.75, 3.75, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 90 90 - 100 Peak 150 from aliabs.peaks (4.66, 4.66, 53.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 16 + HA ASP 16 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 50 50 - 100 Peak 151 from aliabs.peaks (2.60, 4.66, 53.91 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 152 from aliabs.peaks (2.74, 4.66, 53.91 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 76 - HA LEU 87 poor 14 57 25 - 3.7-8.7 HE3 LYS 76 - HA LEU 87 poor 10 50 45 43 3.7-7.1 8900/2802=15...(7) HB3 ASP 13 - HA ASP 16 far 0 78 0 - 5.0-12.1 HB2 ASN 54 - HA ASP 16 far 0 100 0 - 7.2-19.4 HB2 ASN 84 - HA LEU 87 far 0 49 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 155 from aliabs.peaks (4.66, 2.60, 40.84 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 62 - HB2 ASP 16 far 0 89 0 - 5.6-13.3 HA MET 11 - HB2 ASP 16 far 0 85 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 156 from aliabs.peaks (2.60, 2.60, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB2 ASP 16 OK 100 100 - 100 Peak 157 from aliabs.peaks (2.74, 2.60, 40.84 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 16 + HB2 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB2 ASP 16 far 0 78 0 - 5.6-12.4 HB2 ASN 54 - HB2 ASP 16 far 0 100 0 - 7.6-19.0 Violated in 0 structures by 0.00 A. Peak 160 from aliabs.peaks (4.66, 2.74, 40.84 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 62 - HB3 ASP 16 far 4 89 5 - 4.5-13.8 HA ASN 139 - HB3 ASP 137 far 0 49 0 - 7.4-8.0 HA MET 11 - HB3 ASP 16 far 0 85 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 161 from aliabs.peaks (2.60, 2.74, 40.84 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB3 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 162 from aliabs.peaks (2.74, 2.74, 40.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + HB3 ASP 16 OK 100 100 - 100 HB3 ASP 137 + HB3 ASP 137 OK 43 43 - 100 Peak 165 from aliabs.peaks (4.86, 4.86, 55.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HA TRP 17 OK 100 100 - 100 Peak 166 from aliabs.peaks (3.16, 4.86, 55.44 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HA TRP 17 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 167 from aliabs.peaks (3.29, 4.86, 55.44 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HA TRP 17 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 176 from aliabs.peaks (3.16, 3.16, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HB2 TRP 17 OK 100 100 - 100 Peak 187 from aliabs.peaks (3.29, 3.29, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB3 TRP 17 OK 100 100 - 100 Peak 194 from aliabs.peaks (1.18, 1.18, 21.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + QG2 THR 18 OK 100 100 - 100 Peak 195 from aliabs.peaks (4.06, 4.06, 58.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 25 + HA GLN 25 OK 100 100 - 100 HA GLU 90 + HA GLU 90 OK 41 41 - 100 Peak 196 from aliabs.peaks (2.18, 4.06, 58.58 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 29 - HA GLN 25 far 0 83 0 - 5.0-6.8 HG2 GLU 75 - HA GLU 90 far 0 32 0 - 7.7-9.4 HB3 LYS 86 - HA GLU 90 far 0 53 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 197 from aliabs.peaks (2.10, 4.06, 58.58 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 26 - HA GLN 25 far 0 85 0 - 5.5-6.4 HB3 LYS 36 - HA GLN 25 far 0 100 0 - 9.0-11.3 HB2 GLU 75 - HA GLU 90 far 0 27 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 198 from aliabs.peaks (2.37, 4.06, 58.58 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.2-4.2 3.9=100 HG3 GLN 25 + HA GLN 25 OK 60 60 100 100 2.5-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 199 from aliabs.peaks (2.40, 4.06, 58.58 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.5-3.8 3.9=100 HG2 GLN 25 + HA GLN 25 OK 60 60 100 100 2.2-4.2 3.9=100 HB ILE 91 - HA GLU 90 far 0 56 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 200 from aliabs.peaks (7.00, 4.06, 58.58 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 25 + HA GLN 25 OK 100 100 100 100 2.1-5.0 5.5=100 QE PHE 43 - HA GLN 25 far 0 93 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 203 from aliabs.peaks (4.06, 2.18, 28.45 ppm; 4.81 A): 3 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HA LEU 26 + HB2 GLN 25 OK 99 100 100 99 3.7-5.6 10917=37, 227/2.9=33...(26) HA LYS 24 + HB2 GLN 25 OK 36 100 55 65 5.3-6.2 11347/4.6=25, ~10877=16...(8) HA GLU 81 - HB3 LYS 86 far 0 52 0 - 8.7-10.2 HA GLU 90 - HB3 LYS 86 far 0 71 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 204 from aliabs.peaks (2.18, 2.18, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HB2 GLN 25 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 88 88 - 100 Peak 205 from aliabs.peaks (2.10, 2.18, 28.45 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 26 + HB2 GLN 25 OK 36 85 50 84 3.9-6.7 3.0/10917=20...(24) HB3 GLU 142 - HB3 LYS 86 far 0 91 0 - 8.8-12.8 HB3 LYS 36 - HB2 GLN 25 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 206 from aliabs.peaks (2.37, 2.18, 28.45 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.2-2.8 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 68 0 - 8.1-15.9 HG3 MET 59 - HB2 GLN 25 far 0 60 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 207 from aliabs.peaks (2.40, 2.18, 28.45 ppm; 5.01 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.3-3.0 2.9=100 HG2 MET 59 - HB2 GLN 25 far 0 100 0 - 8.1-15.9 HG3 MET 59 - HB2 GLN 25 far 0 100 0 - 9.2-15.8 HB ILE 91 - HB3 LYS 86 far 0 91 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 211 from aliabs.peaks (4.06, 2.10, 28.45 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HA LEU 26 + HB3 GLN 25 OK 24 100 25 98 4.4-5.6 10917/1.8=39...(23) HA LYS 24 - HB3 GLN 25 far 0 100 0 - 5.4-6.6 HA LYS 123 - HG2 PRO 118 far 0 41 0 - 8.8-12.0 HA VAL 53 - HG2 PRO 118 far 0 48 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 212 from aliabs.peaks (2.18, 2.10, 28.45 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 46 - HG2 PRO 118 poor 15 59 25 - 3.1-5.7 HG LEU 29 - HB3 GLN 25 far 0 83 0 - 5.9-8.1 HB2 MET 113 - HG2 PRO 118 far 0 62 0 - 7.6-10.2 HG2 PRO 129 - HG2 PRO 118 far 0 73 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 213 from aliabs.peaks (2.10, 2.10, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 25 + HB3 GLN 25 OK 100 100 - 100 HG2 PRO 118 + HG2 PRO 118 OK 71 71 - 100 Peak 214 from aliabs.peaks (2.37, 2.10, 28.45 ppm; 5.08 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.2-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 poor 10 39 25 - 3.4-7.3 HE2 LYS 123 - HG2 PRO 118 far 0 50 0 - 6.6-10.5 HG2 MET 59 - HB3 GLN 25 far 0 68 0 - 8.8-15.0 HB2 GLN 47 - HG2 PRO 118 far 0 63 0 - 9.3-10.9 HG3 MET 59 - HB3 GLN 25 far 0 60 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 215 from aliabs.peaks (2.40, 2.10, 28.45 ppm; 4.85 A): 4 out of 9 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 63 63 100 100 2.3-3.0 2.3=100 HG2 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.2-3.0 2.9=100 QE MET 46 + HG2 PRO 118 OK 39 52 95 80 3.4-6.7 3974/1.8=22...(13) HG2 MET 46 - HG2 PRO 118 poor 18 73 25 - 3.4-7.3 HG2 MET 59 - HB3 GLN 25 far 0 100 0 - 8.8-15.0 HG2 GLN 47 - HG2 PRO 118 far 0 46 0 - 9.2-12.2 HG3 GLN 47 - HG2 PRO 118 far 0 46 0 - 9.4-11.3 HG3 MET 59 - HB3 GLN 25 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 219 from aliabs.peaks (4.06, 2.37, 33.42 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-4.2 3.9=100 HA LEU 26 + HG2 GLN 25 OK 63 100 65 97 3.6-6.2 9775/1.8=29...(25) HA LYS 24 - HG2 GLN 25 far 0 100 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 220 from aliabs.peaks (2.18, 2.37, 33.42 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 29 - HG2 GLN 25 poor 17 83 20 - 4.5-7.9 HB3 PRO 57 - HG2 GLN 25 far 0 92 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 221 from aliabs.peaks (2.10, 2.37, 33.42 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 26 - HG2 GLN 25 far 0 85 0 - 5.0-7.0 HB3 LYS 61 - HG2 GLN 25 far 0 90 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 222 from aliabs.peaks (2.37, 2.37, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 25 + HG2 GLN 25 OK 100 100 - 100 Peak 223 from aliabs.peaks (2.40, 2.37, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG2 GLN 25 + HG2 GLN 25 OK 60 60 - 100 Reference assignment not found: HG3 GLN 25 - HG2 GLN 25 Peak 227 from aliabs.peaks (4.06, 2.40, 33.42 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.5-3.8 3.9=100 HA LEU 26 + HG3 GLN 25 OK 84 100 85 99 3.0-5.8 9775=38, 10917/2.9=33...(27) HA LYS 24 - HG3 GLN 25 far 0 100 0 - 5.7-7.8 HA LEU 132 - HG3 GLN 133 far 0 38 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 228 from aliabs.peaks (2.18, 2.40, 33.42 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-2.8 2.9=100 HG LEU 29 + HG3 GLN 25 OK 83 83 100 100 4.1-6.8 ~8073=82, ~10532=49...(27) HB2 MET 113 - HG3 GLN 133 far 0 45 0 - 8.6-11.3 HB3 PRO 57 - HG3 GLN 25 far 0 92 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 229 from aliabs.peaks (2.10, 2.40, 33.42 ppm; 6.49 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 26 + HG3 GLN 25 OK 85 85 100 100 4.5-7.0 3.0/227=45, ~219=33...(28) HB2 PRO 129 - HG3 GLN 133 far 0 47 0 - 8.2-9.7 HB2 GLU 131 - HG3 GLN 133 far 0 46 0 - 8.6-9.4 HB3 LYS 61 - HG3 GLN 25 far 0 90 0 - 9.7-14.0 HB VAL 53 - HG3 GLN 25 far 0 60 0 - 9.8-15.7 HB3 LYS 36 - HG3 GLN 25 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 230 from aliabs.peaks (2.37, 2.40, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG3 GLN 25 + HG3 GLN 25 OK 60 60 - 100 Reference assignment not found: HG2 GLN 25 - HG3 GLN 25 Peak 231 from aliabs.peaks (2.40, 2.40, 33.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 25 + HG3 GLN 25 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 40 40 - 100 Peak 236 from aliabs.peaks (4.06, 4.06, 57.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HA LEU 26 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 78 78 - 100 HA LEU 132 + HA LEU 132 OK 47 47 - 100 Peak 237 from aliabs.peaks (2.08, 4.06, 57.28 ppm; 4.55 A): 5 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + HA LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 35 + HA LYS 34 OK 77 79 100 97 4.7-4.8 ~6174=44, ~6172=44...(15) HG2 PRO 33 + HA LYS 34 OK 69 69 100 100 4.4-4.7 6159/3.0=51, ~6158=45...(22) HB2 GLU 131 + HA LEU 132 OK 55 55 100 100 3.9-5.0 7661/2.8=82...(13) HB3 GLN 25 + HA LEU 26 OK 33 85 40 98 4.4-5.6 1.8/10917=40...(23) HG3 PRO 33 - HA LYS 34 far 0 83 0 - 6.0-6.2 HB3 LYS 36 - HA LYS 34 far 0 65 0 - 6.3-7.2 HA ARG 35 - HA LEU 26 far 0 97 0 - 6.7-8.6 HB3 GLN 62 - HA LEU 26 far 0 83 0 - 7.0-12.3 HB3 LYS 36 - HA LEU 26 far 0 83 0 - 7.2-9.0 HB2 PRO 129 - HA LEU 132 far 0 54 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 238 from aliabs.peaks (1.65, 4.06, 57.28 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 LYS 34 + HA LYS 34 OK 69 69 100 100 2.8-4.0 4.0=100 HG13 ILE 136 - HA LEU 132 far 0 40 0 - 5.7-6.9 HD2 LYS 24 - HA LEU 26 far 0 87 0 - 7.7-10.0 HB2 LEU 95 - HA LEU 26 far 0 85 0 - 8.0-11.9 HB3 LEU 64 - HA LEU 26 far 0 87 0 - 8.0-9.0 HB2 MET 68 - HA LEU 26 far 0 71 0 - 8.3-10.3 HG2 ARG 140 - HA LEU 132 far 0 53 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 239 from aliabs.peaks (1.69, 4.06, 57.28 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-3.6 4.3=100 HG13 ILE 136 - HA LEU 132 far 0 36 0 - 5.7-6.9 HB3 LEU 95 - HA LEU 26 far 0 95 0 - 7.6-12.0 HB2 LEU 95 - HA LEU 26 far 0 73 0 - 8.0-11.9 HB2 MET 68 - HA LEU 26 far 0 87 0 - 8.3-10.3 HG LEU 97 - HA LEU 26 far 0 99 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 240 from aliabs.peaks (1.20, 4.06, 57.28 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-3.7 4.0=100 HG12 ILE 56 - HA LEU 26 far 5 97 5 - 5.0-8.6 HG13 ILE 56 - HA LEU 26 far 0 100 0 - 6.7-9.3 QD1 LEU 69 - HA LEU 26 far 0 89 0 - 8.2-9.7 QG2 THR 18 - HA LEU 26 far 0 95 0 - 8.9-19.1 QD1 LEU 26 - HA LYS 34 far 0 86 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 241 from aliabs.peaks (1.08, 4.06, 57.28 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.7-3.9 3.8=100 HG2 ARG 35 - HA LEU 26 poor 12 60 20 - 4.7-7.7 HG2 ARG 35 - HA LYS 34 far 0 45 0 - 5.2-7.7 QD2 LEU 26 - HA LYS 34 far 0 86 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 244 from aliabs.peaks (4.06, 2.08, 41.95 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HA GLN 25 + HB2 LEU 26 OK 99 100 100 100 5.5-6.4 202/4.6=44, 3.6/6081=42...(25) HA LYS 24 + HB2 LEU 26 OK 77 97 100 80 4.9-5.9 11347/4.6=48...(5) Violated in 0 structures by 0.00 A. Peak 245 from aliabs.peaks (2.08, 2.08, 41.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 26 + HB2 LEU 26 OK 100 100 - 100 Peak 246 from aliabs.peaks (1.65, 2.08, 41.95 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 24 - HB2 LEU 26 far 0 87 0 - 7.0-9.4 HB3 LEU 64 - HB2 LEU 26 far 0 87 0 - 7.9-10.3 HB2 PRO 57 - HB2 LEU 26 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 247 from aliabs.peaks (1.69, 2.08, 41.95 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 95 - HB2 LEU 26 far 0 95 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 248 from aliabs.peaks (1.20, 2.08, 41.95 ppm; 5.02 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.0-3.2 3.2=100 HG12 ILE 56 + HB2 LEU 26 OK 73 97 75 100 2.3-7.0 ~10595=60, ~10597=54...(37) HG13 ILE 56 + HB2 LEU 26 OK 35 100 35 100 3.9-7.0 ~10595=60, ~10597=54...(37) QG2 THR 18 - HB2 LEU 26 far 0 95 0 - 6.8-17.9 QD1 LEU 69 - HB2 LEU 26 far 0 89 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 249 from aliabs.peaks (1.08, 2.08, 41.95 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 ARG 35 - HB2 LEU 26 far 6 60 10 - 5.2-9.6 Violated in 0 structures by 0.00 A. Peak 252 from aliabs.peaks (4.06, 1.65, 41.95 ppm; 4.74 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.4-2.9 3.0=100 HA LYS 24 - HB3 LEU 26 far 10 97 10 - 5.6-7.0 HA GLN 25 - HB3 LEU 26 far 5 100 5 - 5.5-6.6 HA GLU 90 - HB2 LEU 95 far 0 42 0 - 7.2-10.5 HA LEU 26 - HB2 LEU 95 far 0 51 0 - 8.0-11.9 HA LEU 26 - HB3 LEU 64 far 0 56 0 - 8.0-9.0 HA GLN 25 - HB2 LEU 95 far 0 50 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 253 from aliabs.peaks (2.08, 1.65, 41.95 ppm; 4.67 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 25 - HB3 LEU 26 far 0 85 0 - 5.6-7.2 HB3 LYS 36 - HB3 LEU 26 far 0 83 0 - 5.9-10.0 HG3 PRO 98 - HB3 LEU 64 far 0 34 0 - 6.1-13.3 HA ARG 35 - HB3 LEU 26 far 0 97 0 - 6.4-9.9 HB3 GLN 62 - HB2 LEU 95 far 0 36 0 - 6.6-12.0 HB3 GLN 62 - HB3 LEU 26 far 0 83 0 - 7.2-14.1 HB3 GLN 62 - HB3 LEU 64 far 0 40 0 - 7.3-9.0 HB2 LEU 26 - HB3 LEU 64 far 0 56 0 - 7.9-10.3 HB3 GLN 25 - HB3 LEU 64 far 0 42 0 - 8.4-11.2 HG3 PRO 98 - HB2 LEU 95 far 0 31 0 - 8.4-11.7 HB3 GLN 25 - HB2 LEU 95 far 0 37 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 254 from aliabs.peaks (1.65, 1.65, 41.95 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 26 + HB3 LEU 26 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 43 43 - 100 HB2 LEU 95 + HB2 LEU 95 OK 37 37 - 100 Peak 255 from aliabs.peaks (1.69, 1.65, 41.95 ppm; 3.94 A): 4 out of 17 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 95 + HB2 LEU 95 OK 44 44 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB2 LEU 95 OK 29 50 60 98 2.6-8.6 10140/3.9=32, 262=29...(27) HB2 MET 68 + HB2 LEU 95 OK 29 39 75 100 2.3-5.5 8430/3.1=30, 3121/3.0=27...(35) HG LEU 97 - HB3 LEU 64 far 3 55 5 - 4.3-10.1 HB VAL 71 - HB2 LEU 95 far 0 31 0 - 6.5-10.0 HG LEU 26 - HB3 LEU 64 far 0 56 0 - 6.5-8.4 HD2 LYS 93 - HB2 LEU 95 far 0 40 0 - 6.5-11.0 HB2 LEU 95 - HB3 LEU 64 far 0 34 0 - 6.7-9.8 HB3 LEU 95 - HB3 LEU 64 far 0 49 0 - 6.8-9.1 HD3 LYS 93 - HB2 LEU 95 far 0 30 0 - 7.1-10.8 HG LEU 26 - HB2 LEU 95 far 0 51 0 - 7.4-13.6 HB2 MET 68 - HB3 LEU 64 far 0 43 0 - 9.0-9.9 HB3 LEU 95 - HB3 LEU 26 far 0 95 0 - 9.5-12.8 HG2 ARG 89 - HB2 LEU 95 far 0 31 0 - 9.8-15.0 HB2 MET 68 - HB3 LEU 26 far 0 87 0 - 9.9-11.6 HB2 LEU 95 - HB3 LEU 26 far 0 73 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 256 from aliabs.peaks (1.20, 1.65, 41.95 ppm; 4.45 A): 4 out of 17 assignments used, quality = 1.00: * QD1 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 LEU 69 + HB2 LEU 95 OK 36 40 90 99 4.1-5.6 9063/3.0=46, 9074/3.1=32...(27) QG2 THR 107 + HB3 LEU 64 OK 35 43 95 85 4.3-5.9 11375/3.1=70, ~9882=15...(11) HG12 ILE 56 + HB3 LEU 26 OK 24 97 25 100 3.7-7.3 ~10595=47, ~10597=43...(39) QD1 LEU 26 - HB3 LEU 64 poor 11 56 20 - 4.9-7.1 QD1 LEU 69 - HB3 LEU 64 poor 11 44 25 - 5.0-5.7 HG13 ILE 56 - HB3 LEU 26 far 10 100 10 - 4.3-8.1 HB2 LEU 72 - HB2 LEU 95 far 0 42 0 - 6.0-9.5 HG12 ILE 56 - HB3 LEU 64 far 0 52 0 - 6.2-9.2 HB3 LEU 108 - HB3 LEU 64 far 0 55 0 - 6.9-9.2 QD1 LEU 26 - HB2 LEU 95 far 0 51 0 - 7.2-11.1 HG13 ILE 56 - HB3 LEU 64 far 0 56 0 - 7.3-9.8 HB3 LEU 108 - HB2 LEU 95 far 0 50 0 - 7.9-11.6 QG2 THR 107 - HB2 LEU 95 far 0 39 0 - 8.0-11.0 QG2 THR 18 - HB3 LEU 26 far 0 95 0 - 8.2-19.3 QG2 THR 18 - HB3 LEU 64 far 0 49 0 - 8.4-18.0 QD1 LEU 69 - HB3 LEU 26 far 0 89 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 257 from aliabs.peaks (1.08, 1.65, 41.95 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 ARG 35 - HB3 LEU 26 far 6 60 10 - 4.4-9.5 QD2 LEU 26 - HB3 LEU 64 far 3 56 5 - 4.8-6.8 QD2 LEU 26 - HB2 LEU 95 far 0 51 0 - 6.0-10.3 HG13 ILE 91 - HB2 LEU 95 far 0 35 0 - 7.2-10.6 HG2 ARG 35 - HB2 LEU 95 far 0 24 0 - 8.8-14.6 Violated in 0 structures by 0.00 A. Peak 260 from aliabs.peaks (4.06, 1.69, 26.80 ppm; 5.03 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-3.6 4.3=100 HA GLN 25 - HG LEU 26 far 10 100 10 - 5.9-7.2 HA LYS 24 - HG LEU 26 far 0 97 0 - 6.5-8.0 HA GLU 90 - HG LEU 97 far 0 78 0 - 8.1-10.7 HA VAL 53 - HG LEU 26 far 0 87 0 - 9.5-13.4 HA LEU 26 - HG LEU 97 far 0 90 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 261 from aliabs.peaks (2.08, 1.69, 26.80 ppm; 5.93 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 25 + HG LEU 26 OK 76 85 90 99 5.0-8.1 4.6/6083=84...(16) HG3 PRO 98 - HG LEU 97 poor 12 60 20 - 4.0-7.8 HB3 GLU 142 - HG3 ARG 141 far 5 54 10 - 5.4-8.1 HA ARG 35 - HG LEU 26 far 0 97 0 - 7.1-10.2 HB3 GLN 62 - HG LEU 97 far 0 69 0 - 7.2-12.2 HB3 LYS 36 - HG LEU 26 far 0 83 0 - 8.0-10.2 HB3 GLN 62 - HG LEU 26 far 0 83 0 - 8.6-12.2 HB3 GLN 25 - HG LEU 97 far 0 71 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 262 from aliabs.peaks (1.65, 1.69, 26.80 ppm; 3.94 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 95 + HG LEU 97 OK 41 71 60 98 2.6-8.6 3.9/10140=29...(27) HB3 LEU 64 - HG LEU 97 far 4 73 5 - 4.3-10.1 HG3 ARG 144 - HG3 ARG 141 far 3 30 10 - 4.6-12.9 HG2 ARG 140 - HG3 ARG 141 far 0 62 0 - 4.9-8.9 HB2 MET 68 - HG LEU 97 far 0 58 0 - 6.0-10.4 HB3 LEU 64 - HG LEU 26 far 0 87 0 - 6.5-8.4 HB2 PRO 57 - HG LEU 97 far 0 83 0 - 6.7-11.1 HD3 LYS 93 - HG LEU 97 far 0 73 0 - 7.0-10.4 HG2 ARG 89 - HG LEU 97 far 0 71 0 - 7.3-12.0 HB2 LEU 95 - HG LEU 26 far 0 85 0 - 7.4-13.6 HB2 ARG 145 - HG3 ARG 141 far 0 43 0 - 7.8-15.7 HB2 PRO 57 - HG LEU 26 far 0 97 0 - 8.0-10.8 HB2 MET 68 - HG LEU 26 far 0 71 0 - 8.5-11.4 HD2 LYS 24 - HG LEU 26 far 0 87 0 - 9.2-11.2 HB VAL 71 - HG LEU 26 far 0 85 0 - 9.9-13.7 HB VAL 71 - HG LEU 97 far 0 71 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 263 from aliabs.peaks (1.69, 1.69, 26.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 26 + HG LEU 26 OK 100 100 - 100 HG LEU 97 + HG LEU 97 OK 88 88 - 100 HG3 ARG 141 + HG3 ARG 141 OK 62 62 - 100 Peak 264 from aliabs.peaks (1.20, 1.69, 26.80 ppm; 4.27 A): 4 out of 10 assignments used, quality = 1.00: * QD1 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 + HG LEU 26 OK 88 97 90 100 2.0-7.8 2.1/11464=73, ~10595=57...(31) HG13 ILE 56 + HG LEU 26 OK 55 100 55 100 3.4-8.2 2.1/11464=73, ~10595=57...(30) QD1 LEU 69 + HG LEU 97 OK 33 74 80 55 3.3-6.6 9893=12, 9074/3162=11...(12) QG2 THR 107 - HG LEU 97 far 7 73 10 - 4.7-7.2 HB3 LEU 108 - HG LEU 97 far 0 88 0 - 6.0-8.8 QG2 THR 18 - HG LEU 26 far 0 95 0 - 6.8-17.2 QD1 LEU 69 - HG LEU 26 far 0 89 0 - 7.6-9.7 QD1 LEU 26 - HG LEU 97 far 0 90 0 - 7.9-14.2 HB2 LEU 72 - HG LEU 97 far 0 78 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 265 from aliabs.peaks (1.08, 1.69, 26.80 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 35 - HG LEU 26 far 0 60 0 - 5.5-10.2 QD2 LEU 26 - HG LEU 97 far 0 90 0 - 6.9-12.1 HG13 ILE 91 - HG LEU 97 far 0 66 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 268 from aliabs.peaks (4.06, 1.20, 24.08 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.2-3.7 240=100, 276/2.1=67...(25) HA GLN 25 - QD1 LEU 26 far 0 100 0 - 4.7-7.1 HA LYS 24 - QD1 LEU 26 far 0 97 0 - 6.2-7.3 HA VAL 53 - QD1 LEU 26 far 0 87 0 - 7.2-11.1 HA GLU 90 - QD1 LEU 69 far 0 48 0 - 7.3-8.1 HA LEU 26 - QD1 LEU 69 far 0 58 0 - 8.2-9.7 HA LYS 34 - QD1 LEU 26 far 0 96 0 - 9.7-12.0 Violated in 3 structures by 0.01 A. Peak 269 from aliabs.peaks (2.08, 1.20, 24.08 ppm; 4.25 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.0-3.2 3.2=100 HB3 GLN 25 - QD1 LEU 26 far 4 85 5 - 2.9-7.4 HA ARG 35 - QD1 LEU 26 far 0 97 0 - 6.3-8.2 HB3 GLN 62 - QD1 LEU 26 far 0 83 0 - 6.5-11.3 HB3 LYS 36 - QD1 LEU 26 far 0 83 0 - 6.6-9.2 HG3 PRO 98 - QD1 LEU 69 far 0 35 0 - 8.6-11.2 HB3 GLN 62 - QD1 LEU 69 far 0 41 0 - 9.1-11.6 HB2 LEU 26 - QD1 LEU 69 far 0 58 0 - 9.5-10.8 HA ARG 35 - QD1 LEU 69 far 0 52 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 270 from aliabs.peaks (1.65, 1.20, 24.08 ppm; 3.94 A): 3 out of 19 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 MET 68 + QD1 LEU 69 OK 29 34 95 92 3.9-5.2 3.6/8441=40, 4.4/6694=37...(16) HB2 LEU 95 + QD1 LEU 69 OK 29 43 70 96 4.1-5.6 3.0/9063=33, 3.1/9074=23...(26) HB3 LEU 64 - QD1 LEU 26 far 0 87 0 - 4.9-7.1 HB3 LEU 64 - QD1 LEU 69 far 0 44 0 - 5.0-5.7 HB VAL 71 - QD1 LEU 69 far 0 43 0 - 5.9-6.2 HB2 PRO 57 - QD1 LEU 26 far 0 97 0 - 5.9-8.5 HB2 PRO 57 - QD1 LEU 69 far 0 52 0 - 6.4-9.0 HD2 LYS 24 - QD1 LEU 26 far 0 87 0 - 6.6-10.1 HB2 MET 68 - QD1 LEU 26 far 0 71 0 - 7.2-8.9 HB2 LEU 95 - QD1 LEU 26 far 0 85 0 - 7.2-11.1 HB2 LEU 87 - QD1 LEU 69 far 0 32 0 - 7.3-10.4 HD3 LYS 93 - QD1 LEU 69 far 0 44 0 - 7.8-10.7 HB2 LYS 114 - QD1 LEU 69 far 0 57 0 - 8.0-10.2 HB2 LYS 114 - QD1 LEU 26 far 0 100 0 - 8.2-10.4 HG2 ARG 89 - QD1 LEU 69 far 0 43 0 - 8.9-10.2 HB3 LEU 26 - QD1 LEU 69 far 0 58 0 - 9.1-10.5 HB VAL 71 - QD1 LEU 26 far 0 85 0 - 9.3-10.3 HG2 ARG 124 - QD1 LEU 69 far 0 55 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 271 from aliabs.peaks (1.69, 1.20, 24.08 ppm; 3.30 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 + QD1 LEU 69 OK 31 44 90 79 3.9-5.2 3.6/8441=27, 4.4/6694=25...(15) HG LEU 97 - QD1 LEU 69 poor 7 56 50 26 3.3-6.6 264=7, 3162/9074=6...(6) HB3 LEU 95 - QD1 LEU 69 far 3 50 5 - 4.1-5.4 HB2 LEU 95 - QD1 LEU 69 far 2 35 5 - 4.1-5.6 HB VAL 71 - QD1 LEU 69 far 0 35 0 - 5.9-6.2 HB2 MET 68 - QD1 LEU 26 far 0 87 0 - 7.2-8.9 HB2 LEU 95 - QD1 LEU 26 far 0 73 0 - 7.2-11.1 HB3 LEU 95 - QD1 LEU 26 far 0 95 0 - 7.2-10.3 HG LEU 26 - QD1 LEU 69 far 0 58 0 - 7.6-9.7 HD3 LYS 93 - QD1 LEU 69 far 0 34 0 - 7.8-10.7 HG LEU 97 - QD1 LEU 26 far 0 99 0 - 7.9-14.2 HD2 LYS 93 - QD1 LEU 69 far 0 45 0 - 8.2-10.2 HG2 ARG 89 - QD1 LEU 69 far 0 35 0 - 8.9-10.2 HB VAL 71 - QD1 LEU 26 far 0 73 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 272 from aliabs.peaks (1.20, 1.20, 24.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 26 + QD1 LEU 26 OK 100 100 - 100 QD1 LEU 69 + QD1 LEU 69 OK 45 45 - 100 Peak 273 from aliabs.peaks (1.08, 1.20, 24.08 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG13 ILE 91 - QD1 LEU 69 far 0 40 0 - 3.8-5.3 HG2 ARG 35 - QD1 LEU 26 far 0 60 0 - 5.6-8.1 QD2 LEU 26 - QD1 LEU 69 far 0 58 0 - 5.9-7.4 HG2 ARG 35 - QD1 LEU 69 far 0 28 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 276 from aliabs.peaks (4.06, 1.08, 26.57 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.7-3.9 3.8=100 HA GLN 25 + QD2 LEU 26 OK 37 100 45 82 4.5-7.1 3.6/6085=30, 2.9/277=17...(16) HA LYS 24 - QD2 LEU 26 far 0 97 0 - 6.1-7.0 HA VAL 53 - QD2 LEU 26 far 0 87 0 - 8.9-11.0 HA LYS 34 - QD2 LEU 26 far 0 96 0 - 9.1-11.4 HD2 PRO 33 - QD2 LEU 26 far 0 98 0 - 10.0-12.7 Violated in 1 structures by 0.00 A. Peak 277 from aliabs.peaks (2.08, 1.08, 26.57 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 GLN 25 + QD2 LEU 26 OK 39 85 55 84 4.0-7.3 9829/10570=24...(18) HA ARG 35 - QD2 LEU 26 far 0 97 0 - 5.3-7.6 HB3 LYS 36 - QD2 LEU 26 far 0 83 0 - 6.5-8.6 HB3 GLN 62 - QD2 LEU 26 far 0 83 0 - 6.6-11.5 HG3 PRO 98 - QD2 LEU 26 far 0 73 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 278 from aliabs.peaks (1.65, 1.08, 26.57 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 64 - QD2 LEU 26 far 0 87 0 - 4.8-6.8 HB2 LEU 95 - QD2 LEU 26 far 0 85 0 - 6.0-10.3 HB2 PRO 57 - QD2 LEU 26 far 0 97 0 - 6.2-8.6 HB2 MET 68 - QD2 LEU 26 far 0 71 0 - 6.6-9.2 HD2 LYS 24 - QD2 LEU 26 far 0 87 0 - 7.9-10.1 HB VAL 71 - QD2 LEU 26 far 0 85 0 - 8.1-10.9 HB2 LYS 114 - QD2 LEU 26 far 0 100 0 - 9.4-11.0 HG3 LYS 34 - QD2 LEU 26 far 0 87 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 279 from aliabs.peaks (1.69, 1.08, 26.57 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD2 LEU 26 far 0 95 0 - 5.8-10.7 HB2 LEU 95 - QD2 LEU 26 far 0 73 0 - 6.0-10.3 HB2 MET 68 - QD2 LEU 26 far 0 87 0 - 6.6-9.2 HG LEU 97 - QD2 LEU 26 far 0 99 0 - 6.9-12.1 HB VAL 71 - QD2 LEU 26 far 0 73 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 280 from aliabs.peaks (1.20, 1.08, 26.57 ppm; 3.01 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG12 ILE 56 - QD2 LEU 26 far 15 97 15 - 2.7-5.7 HG13 ILE 56 - QD2 LEU 26 far 5 100 5 - 3.7-6.3 QD1 LEU 69 - QD2 LEU 26 far 0 89 0 - 5.9-7.4 QG2 THR 18 - QD2 LEU 26 far 0 95 0 - 7.3-15.1 QG2 THR 107 - QD2 LEU 26 far 0 87 0 - 7.8-9.3 HB3 LEU 108 - QD2 LEU 26 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 281 from aliabs.peaks (1.08, 1.08, 26.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 26 + QD2 LEU 26 OK 100 100 - 100 Peak 284 from aliabs.peaks (3.78, 3.78, 61.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + HA TYR 27 OK 100 100 - 100 Peak 285 from aliabs.peaks (3.06, 3.78, 61.72 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 27 + HA TYR 27 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 30 - HA TYR 27 far 0 96 0 - 7.1-9.0 HB3 ASP 65 - HA TYR 27 far 0 85 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 286 from aliabs.peaks (2.97, 3.78, 61.72 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 67 - HA TYR 27 far 0 89 0 - 6.2-8.0 HB2 ASP 30 - HA TYR 27 far 0 100 0 - 7.5-9.5 HB2 HIS 14 - HA TYR 27 far 0 100 0 - 8.9-24.7 Violated in 0 structures by 0.00 A. Peak 287 from aliabs.peaks (7.18, 3.78, 61.72 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * QD TYR 27 + HA TYR 27 OK 100 100 100 100 1.9-3.2 3.7=100 H LYS 36 + HA TYR 27 OK 99 100 100 99 3.8-5.8 6203/10970=70...(14) Violated in 0 structures by 0.00 A. Peak 291 from aliabs.peaks (3.78, 3.06, 38.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 27 - HB3 ASP 65 far 0 61 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 292 from aliabs.peaks (3.06, 3.06, 38.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 27 + HB2 TYR 27 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 45 45 - 100 Peak 293 from aliabs.peaks (2.97, 3.06, 38.91 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * HB3 TYR 27 + HB2 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HB3 ASP 65 poor 10 48 20 - 4.4-5.7 HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 6.8-10.0 HB2 HIS 14 - HB2 TYR 27 far 0 100 0 - 7.2-24.4 HB3 PHE 67 - HB2 TYR 27 far 0 89 0 - 8.4-10.2 HA VAL 71 - HB3 ASP 65 far 0 56 0 - 9.5-10.0 HB3 TYR 27 - HB3 ASP 65 far 0 61 0 - 9.6-12.9 HB2 ASP 30 - HB2 TYR 27 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 294 from aliabs.peaks (7.18, 3.06, 38.91 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 - HB2 TYR 27 poor 20 100 20 - 5.3-8.3 QD TYR 27 - HB3 ASP 65 far 0 61 0 - 9.2-12.1 QE TYR 115 - HB3 ASP 65 far 0 58 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 298 from aliabs.peaks (3.78, 2.97, 38.91 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.5-3.0 3.0=100 HA TYR 27 - HB3 PHE 67 poor 10 33 30 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 299 from aliabs.peaks (3.06, 2.97, 38.91 ppm; 3.83 A): 1 out of 10 assignments used, quality = 1.00: * HB2 TYR 27 + HB3 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 30 - HB3 PHE 67 poor 6 29 20 - 4.2-7.0 HB3 ASP 65 - HB3 PHE 67 poor 5 24 20 - 4.4-5.7 HB3 TRP 88 - HB2 PHE 106 far 0 57 0 - 6.8-8.6 HE2 LYS 34 - HB3 PHE 67 far 0 32 0 - 8.2-12.7 HB2 TYR 27 - HB3 PHE 67 far 0 33 0 - 8.4-10.2 HE3 LYS 34 - HB3 PHE 67 far 0 33 0 - 8.9-12.0 HB3 ASP 30 - HB3 TYR 27 far 0 96 0 - 9.1-11.1 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 9.3-12.8 HB3 ASP 65 - HB3 TYR 27 far 0 85 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 300 from aliabs.peaks (2.97, 2.97, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HB3 TYR 27 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 53 53 - 100 HB3 PHE 67 + HB3 PHE 67 OK 25 25 - 100 Peak 301 from aliabs.peaks (7.18, 2.97, 38.91 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 - HB3 TYR 27 far 5 100 5 - 4.9-8.3 H LYS 36 - HB3 PHE 67 far 0 33 0 - 6.6-8.0 QD TYR 27 - HB3 PHE 67 far 0 33 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 305 from aliabs.peaks (4.55, 4.55, 55.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 Peak 306 from aliabs.peaks (2.23, 4.55, 55.40 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.2-3.7 326=99, 1.8/309=69...(15) Violated in 0 structures by 0.00 A. Peak 307 from aliabs.peaks (1.86, 4.55, 55.40 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 0 89 0 - 6.7-10.9 Violated in 0 structures by 0.00 A. Peak 308 from aliabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.7 326=100, 1.8/309=69...(15) HB2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 309 from aliabs.peaks (2.45, 4.55, 55.40 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.4-3.8 333=100, 1.8/326=79...(12) HB2 ASP 65 - HA GLU 28 far 0 73 0 - 8.0-10.0 HG2 MET 68 - HA GLU 28 far 0 73 0 - 8.1-10.9 HB3 PRO 33 - HA GLU 28 far 0 81 0 - 9.9-12.3 Violated in 5 structures by 0.03 A. Peak 312 from aliabs.peaks (4.55, 2.23, 29.45 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from aliabs.peaks (2.23, 2.23, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 314 from aliabs.peaks (1.86, 2.23, 29.45 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 36 - HB2 GLU 28 far 0 89 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 315 from aliabs.peaks (2.22, 2.23, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB2 GLU 28 + HB2 GLU 28 OK 99 99 - 100 Reference assignment not found: HG2 GLU 28 - HB2 GLU 28 Peak 316 from aliabs.peaks (2.45, 2.23, 29.45 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB2 GLU 28 far 0 73 0 - 7.4-11.2 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 319 from aliabs.peaks (4.55, 1.86, 29.45 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 320 from aliabs.peaks (2.23, 1.86, 29.45 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 + HB3 GLU 28 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 321 from aliabs.peaks (1.86, 1.86, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 322 from aliabs.peaks (2.22, 1.86, 29.45 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 28 + HB3 GLU 28 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 323 from aliabs.peaks (2.45, 1.86, 29.45 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB3 GLU 28 far 0 73 0 - 8.1-11.7 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 326 from aliabs.peaks (4.55, 2.22, 36.17 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.2-3.7 309/1.8=69, 3.8=68...(15) Violated in 5 structures by 0.06 A. Peak 327 from aliabs.peaks (2.23, 2.22, 36.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLU 28 + HG2 GLU 28 OK 99 99 - 100 HG2 GLU 37 + HG2 GLU 37 OK 64 64 - 100 HG2 GLU 75 + HG2 GLU 75 OK 26 26 - 100 Reference assignment not found: HB2 GLU 28 - HG2 GLU 28 Peak 328 from aliabs.peaks (1.86, 2.22, 36.17 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 36 - HG2 GLU 37 far 3 55 5 - 4.0-6.7 HB3 LYS 76 - HG2 GLU 75 far 2 45 5 - 4.1-4.7 HB2 LYS 36 - HG2 GLU 28 far 0 89 0 - 7.8-11.4 HB3 LYS 85 - HG2 GLU 75 far 0 43 0 - 8.8-11.5 HB3 LEU 126 - HG2 GLU 75 far 0 45 0 - 9.1-11.4 HB2 LYS 93 - HG2 GLU 75 far 0 37 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 329 from aliabs.peaks (2.22, 2.22, 36.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 57 57 - 100 HG2 GLU 75 + HG2 GLU 75 OK 33 33 - 100 Peak 330 from aliabs.peaks (2.45, 2.22, 36.17 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 33 - HG2 GLU 37 far 5 49 10 - 3.5-6.6 HB2 ASP 65 - HG2 GLU 28 far 0 73 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 333 from aliabs.peaks (4.55, 2.45, 36.17 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.4-3.8 309=100, 326/1.8=84...(12) Violated in 2 structures by 0.00 A. Peak 334 from aliabs.peaks (2.23, 2.45, 36.17 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 + HG3 GLU 28 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 335 from aliabs.peaks (1.86, 2.45, 36.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 0 89 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 336 from aliabs.peaks (2.22, 2.45, 36.17 ppm; 2.78 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 + HG3 GLU 28 OK 97 99 100 97 2.2-3.0 3.0=82, 3.0/309=34...(14) Violated in 0 structures by 0.00 A. Peak 337 from aliabs.peaks (2.45, 2.45, 36.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 Peak 340 from aliabs.peaks (3.94, 3.94, 58.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 341 from aliabs.peaks (1.53, 3.94, 58.31 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 342 from aliabs.peaks (1.48, 3.94, 58.31 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 66 - HA LEU 29 far 0 89 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 343 from aliabs.peaks (2.16, 3.94, 58.31 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 100 100 3.2-3.7 3.7=94, 2.1/372=90...(19) HB2 GLN 25 - HA LEU 29 far 0 83 0 - 5.2-7.6 Violated in 2 structures by 0.01 A. Peak 344 from aliabs.peaks (0.92, 3.94, 58.31 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.8-3.6 372=100, 352/2.9=45...(18) QG1 VAL 63 - HA LEU 29 far 0 99 0 - 5.2-8.0 HB2 LEU 64 - HA LEU 29 far 0 100 0 - 9.0-11.5 QD1 LEU 97 - HA LEU 29 far 0 60 0 - 9.2-12.2 QG2 ILE 91 - HA LEU 29 far 0 78 0 - 9.5-13.0 Violated in 2 structures by 0.07 A. Peak 345 from aliabs.peaks (0.98, 3.94, 58.31 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HA LEU 29 OK 100 100 100 100 3.6-4.1 380=100, 2.1/372=92...(18) HG3 ARG 35 - HA LEU 29 far 5 92 5 - 4.6-8.9 QG2 VAL 63 - HA LEU 29 far 0 73 0 - 5.9-7.4 HB2 LEU 39 - HA LEU 29 far 0 100 0 - 9.2-11.2 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 9.3-12.2 Violated in 17 structures by 0.10 A. Peak 348 from aliabs.peaks (3.94, 1.53, 42.06 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 far 0 96 0 - 8.2-13.2 Violated in 0 structures by 0.00 A. Peak 349 from aliabs.peaks (1.53, 1.53, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 350 from aliabs.peaks (1.48, 1.53, 42.06 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HB2 LEU 29 far 0 89 0 - 7.6-9.8 HG2 LYS 34 - HB2 LEU 29 far 0 73 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 351 from aliabs.peaks (2.16, 1.53, 42.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 25 - HB2 LEU 29 far 8 83 10 - 4.3-9.0 Violated in 0 structures by 0.00 A. Peak 352 from aliabs.peaks (0.92, 1.53, 42.06 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.2 373=77, 374/1.8=61...(17) QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 5.1-8.7 QG2 ILE 91 - HB2 LEU 29 far 0 78 0 - 8.3-11.7 HB2 LEU 64 - HB2 LEU 29 far 0 100 0 - 8.7-10.4 QD1 LEU 97 - HB2 LEU 29 far 0 60 0 - 8.9-12.3 Violated in 1 structures by 0.02 A. Peak 353 from aliabs.peaks (0.98, 1.53, 42.06 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.0-2.5 3.1=100 HG3 ARG 35 - HB2 LEU 29 poor 14 92 25 62 3.6-7.5 361/1.8=18, 6135/6131=10...(15) QG2 VAL 63 - HB2 LEU 29 far 4 73 5 - 4.2-7.7 QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 7.5-10.3 HB2 LEU 39 - HB2 LEU 29 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 356 from aliabs.peaks (3.94, 1.48, 42.06 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 0 96 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 357 from aliabs.peaks (1.53, 1.48, 42.06 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB3 LEU 29 far 0 65 0 - 8.6-15.0 Violated in 0 structures by 0.00 A. Peak 358 from aliabs.peaks (1.48, 1.48, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 359 from aliabs.peaks (2.16, 1.48, 42.06 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 25 - HB3 LEU 29 far 0 83 0 - 5.4-9.1 Violated in 0 structures by 0.00 A. Peak 360 from aliabs.peaks (0.92, 1.48, 42.06 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=100 QG1 VAL 63 - HB3 LEU 29 far 0 99 0 - 5.3-8.9 QD1 LEU 97 - HB3 LEU 29 far 0 60 0 - 8.2-12.4 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 8.6-11.6 QG2 ILE 91 - HB3 LEU 29 far 0 78 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 361 from aliabs.peaks (0.98, 1.48, 42.06 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 35 + HB3 LEU 29 OK 25 92 45 60 1.9-8.2 353/1.8=12, 6135/6132=11...(14) QG2 VAL 63 - HB3 LEU 29 far 0 73 0 - 4.6-7.8 HB2 LEU 39 - HB3 LEU 29 far 0 100 0 - 7.0-10.7 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 364 from aliabs.peaks (3.94, 2.16, 26.52 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.2-3.7 3.7=100 HA3 GLY 94 - HG LEU 29 far 0 96 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 365 from aliabs.peaks (1.53, 2.16, 26.52 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 57 - HG LEU 29 far 0 92 0 - 9.4-13.0 HG2 LYS 34 - HG LEU 29 far 0 65 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 366 from aliabs.peaks (1.48, 2.16, 26.52 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 66 - HG LEU 29 far 0 89 0 - 6.9-8.7 HG2 LYS 34 - HG LEU 29 far 0 73 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 367 from aliabs.peaks (2.16, 2.16, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 368 from aliabs.peaks (0.92, 2.16, 26.52 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 - HG LEU 29 far 0 99 0 - 4.9-7.7 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 9.2-10.8 QG1 VAL 53 - HG LEU 29 far 0 95 0 - 9.3-12.3 QD1 LEU 97 - HG LEU 29 far 0 60 0 - 9.3-13.0 QG2 ILE 91 - HG LEU 29 far 0 78 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 369 from aliabs.peaks (0.98, 2.16, 26.52 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 35 - HG LEU 29 poor 18 92 30 63 2.9-6.4 361/3.0=15, ~616=12...(13) QG2 VAL 63 - HG LEU 29 far 0 73 0 - 4.6-6.8 HB2 LEU 39 - HG LEU 29 far 0 100 0 - 6.0-9.4 QD1 LEU 116 - HG LEU 29 far 0 63 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 372 from aliabs.peaks (3.94, 0.92, 23.00 ppm; 2.63 A): 1 out of 3 assignments used, quality = 0.90: * HA LEU 29 + QD2 LEU 29 OK 90 100 90 100 1.8-3.6 344=86, 2.9/352=39...(17) HA3 GLY 94 - QD2 LEU 29 far 0 96 0 - 7.4-11.7 HA TYR 112 - QD2 LEU 29 far 0 85 0 - 9.8-11.8 Violated in 2 structures by 0.09 A. Peak 373 from aliabs.peaks (1.53, 0.92, 23.00 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 29 + QD2 LEU 29 OK 99 100 100 99 2.2-3.2 3.2=99 HG3 PRO 57 - QD2 LEU 29 far 0 92 0 - 6.9-10.1 HG2 LYS 34 - QD2 LEU 29 far 0 65 0 - 7.9-12.5 Violated in 1 structures by 0.00 A. Peak 374 from aliabs.peaks (1.48, 0.92, 23.00 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.4-3.2 3.2=91, 1.8/352=73...(16) HB3 LEU 66 - QD2 LEU 29 far 0 89 0 - 5.2-8.4 HG2 LYS 34 - QD2 LEU 29 far 0 73 0 - 7.9-12.5 Violated in 19 structures by 0.10 A. Peak 375 from aliabs.peaks (2.16, 0.92, 23.00 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 + QD2 LEU 29 OK 25 83 40 74 2.8-5.3 4.4/8073=19, 2.9/8066=19...(14) HG2 GLN 111 - QD2 LEU 29 far 0 60 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 376 from aliabs.peaks (0.92, 0.92, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 377 from aliabs.peaks (0.98, 0.92, 23.00 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QD2 LEU 29 far 11 73 15 - 3.2-5.4 HG3 ARG 35 - QD2 LEU 29 far 0 92 0 - 3.7-7.1 HB2 LEU 39 - QD2 LEU 29 far 0 100 0 - 5.0-8.0 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 380 from aliabs.peaks (3.94, 0.98, 25.10 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.6-4.1 372/2.1=88, 345=87...(18) HA3 GLY 94 - QD1 LEU 29 far 0 96 0 - 7.6-10.2 HA TYR 112 - QD1 LEU 29 far 0 85 0 - 8.4-9.9 Violated in 20 structures by 0.27 A. Peak 381 from aliabs.peaks (1.53, 0.98, 25.10 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.0-2.5 3.1=100 HG3 PRO 57 - QD1 LEU 29 far 0 92 0 - 6.7-9.8 HG2 LYS 34 - QD1 LEU 29 far 0 65 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 382 from aliabs.peaks (1.48, 0.98, 25.10 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.6 3.1=100 HB3 LEU 66 - QD1 LEU 29 far 0 89 0 - 4.2-6.2 HG2 LYS 34 - QD1 LEU 29 far 0 73 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 383 from aliabs.peaks (2.16, 0.98, 25.10 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD1 LEU 29 far 0 83 0 - 4.9-7.0 HG2 GLN 111 - QD1 LEU 29 far 0 60 0 - 9.5-12.0 HB VAL 53 - QD1 LEU 29 far 0 65 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 384 from aliabs.peaks (0.92, 0.98, 25.10 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 63 - QD1 LEU 29 far 0 99 0 - 3.8-6.4 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 6.0-7.8 QD1 LEU 97 - QD1 LEU 29 far 0 60 0 - 6.6-10.0 QG2 ILE 91 - QD1 LEU 29 far 0 78 0 - 6.7-8.2 QG1 VAL 53 - QD1 LEU 29 far 0 95 0 - 7.2-9.5 HB2 LEU 108 - QD1 LEU 29 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 385 from aliabs.peaks (0.98, 0.98, 25.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 386 from aliabs.peaks (7.30, 0.98, 25.10 ppm; 5.43 A): 2 out of 3 assignments used, quality = 1.00: H PHE 67 + QD1 LEU 29 OK 100 100 100 100 1.9-3.9 8398/8062=82...(29) * H ASP 30 + QD1 LEU 29 OK 100 100 100 100 4.0-4.5 6134/2.1=99, 6131/3.1=92...(18) QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 388 from aliabs.peaks (4.39, 4.39, 53.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HA ASP 30 OK 100 100 - 100 HA ASN 96 + HA ASN 96 OK 51 51 - 100 Peak 389 from aliabs.peaks (2.97, 4.39, 53.18 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 30 + HA ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 0 39 0 - 5.5-10.2 HB3 PHE 67 - HA ASP 30 far 0 83 0 - 6.1-8.8 HB3 TYR 27 - HA ASP 30 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 390 from aliabs.peaks (3.07, 4.39, 53.18 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 TYR 27 - HA ASP 30 far 0 96 0 - 9.4-11.0 HE2 LYS 34 - HA ASP 30 far 0 89 0 - 9.4-14.4 HE3 LYS 34 - HA ASP 30 far 0 95 0 - 9.9-13.9 HB3 ASP 30 - HA ASN 96 far 0 59 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 393 from aliabs.peaks (4.39, 2.97, 42.06 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 65 - HB2 ASP 30 far 0 68 0 - 6.9-10.8 HA PRO 33 - HB2 ASP 30 far 0 81 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 394 from aliabs.peaks (2.97, 2.97, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 30 + HB2 ASP 30 OK 100 100 - 100 Peak 395 from aliabs.peaks (3.07, 2.97, 42.06 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 30 + HB2 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 34 - HB2 ASP 30 far 0 95 0 - 7.2-11.6 HE2 LYS 34 - HB2 ASP 30 far 0 89 0 - 7.7-12.8 HB2 TYR 27 - HB2 ASP 30 far 0 96 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 398 from aliabs.peaks (4.39, 3.07, 42.06 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.6-3.0 3.0=100 HA PRO 33 - HE3 LYS 34 far 0 53 0 - 5.1-8.7 HA PRO 33 - HE2 LYS 34 far 0 43 0 - 6.5-8.7 HA ASP 65 - HB3 ASP 30 far 0 68 0 - 6.6-10.0 HA PRO 33 - HB3 ASP 30 far 0 81 0 - 7.1-9.9 HA ASP 30 - HE2 LYS 34 far 0 61 0 - 9.4-14.4 HA ASP 30 - HE3 LYS 34 far 0 75 0 - 9.9-13.9 HA ASN 96 - HB3 ASP 30 far 0 95 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 399 from aliabs.peaks (2.97, 3.07, 42.06 ppm; 2.63 A): 1 out of 17 assignments used, quality = 1.00: * HB2 ASP 30 + HB3 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HB3 ASP 30 far 0 83 0 - 4.2-7.0 HB2 ASP 30 - HE3 LYS 34 far 0 75 0 - 7.2-11.6 HA VAL 82 - HE2 LYS 86 far 0 79 0 - 7.4-9.2 HA VAL 82 - HE3 LYS 86 far 0 77 0 - 7.7-9.9 HB2 ASP 30 - HE2 LYS 34 far 0 61 0 - 7.7-12.8 HA VAL 71 - HE2 LYS 34 far 0 58 0 - 8.0-13.4 HA VAL 71 - HE3 LYS 34 far 0 72 0 - 8.2-13.7 HB3 PHE 67 - HE2 LYS 34 far 0 44 0 - 8.2-12.7 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 8.3-12.4 HE3 LYS 85 - HE3 LYS 86 far 0 56 0 - 8.4-11.7 HE3 LYS 85 - HE2 LYS 86 far 0 57 0 - 8.6-10.8 HE2 LYS 85 - HE2 LYS 86 far 0 70 0 - 8.7-11.2 HB3 PHE 67 - HE3 LYS 34 far 0 55 0 - 8.9-12.0 HB3 TYR 27 - HB3 ASP 30 far 0 100 0 - 9.1-11.1 HE2 LYS 85 - HE3 LYS 86 far 0 68 0 - 9.1-10.7 HB2 PHE 106 - HE2 LYS 86 far 0 77 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 400 from aliabs.peaks (3.07, 3.07, 42.06 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 ASP 30 + HB3 ASP 30 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 95 95 - 100 HE3 LYS 86 + HE3 LYS 86 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 66 66 - 100 HE2 LYS 34 + HE2 LYS 34 OK 48 48 - 100 Peak 403 from aliabs.peaks (3.61, 3.61, 44.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA2 GLY 31 OK 100 100 - 100 Peak 404 from aliabs.peaks (4.47, 3.61, 44.43 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA2 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 407 from aliabs.peaks (3.61, 4.47, 44.43 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA3 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 408 from aliabs.peaks (4.47, 4.47, 44.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA3 GLY 31 OK 100 100 - 100 Peak 411 from aliabs.peaks (4.64, 4.64, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HA ASP 32 OK 100 100 - 100 Peak 412 from aliabs.peaks (2.69, 4.64, 52.22 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 413 from aliabs.peaks (2.89, 4.64, 52.22 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HA ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 415 from aliabs.peaks (4.64, 2.69, 42.22 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 416 from aliabs.peaks (2.69, 2.69, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB2 ASP 32 OK 100 100 - 100 Peak 417 from aliabs.peaks (2.89, 2.69, 42.22 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB2 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 419 from aliabs.peaks (4.64, 2.89, 42.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 420 from aliabs.peaks (2.69, 2.89, 42.22 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB3 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 421 from aliabs.peaks (2.89, 2.89, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB3 ASP 32 OK 100 100 - 100 Peak 422 from aliabs.peaks (4.64, 4.05, 51.07 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.2-2.4 423=100, 425/1.8=81...(16) Violated in 0 structures by 0.00 A. Peak 423 from aliabs.peaks (4.05, 4.64, 52.22 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 33 + HA ASP 32 OK 100 100 100 100 2.2-2.4 422=100, 1.8/424=82...(16) HA LYS 34 - HA ASP 32 far 0 81 0 - 6.6-6.8 HA GLU 37 - HA ASP 32 far 0 65 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 424 from aliabs.peaks (4.64, 4.09, 51.07 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 425=100, 423/1.8=76...(16) Violated in 0 structures by 0.00 A. Peak 425 from aliabs.peaks (4.09, 4.64, 52.22 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA ASP 32 OK 100 100 100 100 2.3-2.3 424=100, 1.8/422=83...(16) HA LYS 34 - HA ASP 32 far 0 83 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 426 from aliabs.peaks (4.41, 4.05, 51.07 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA ASP 30 - HD2 PRO 33 far 0 81 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 427 from aliabs.peaks (2.04, 4.05, 51.07 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 LYS 34 - HD2 PRO 33 far 0 99 0 - 5.7-5.9 HB2 GLU 37 - HD2 PRO 33 far 0 95 0 - 7.2-8.2 HB3 GLU 37 - HD2 PRO 33 far 0 92 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 428 from aliabs.peaks (2.43, 4.05, 51.07 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 HG3 GLU 28 - HD2 PRO 33 far 0 81 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 429 from aliabs.peaks (2.10, 4.05, 51.07 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HA ARG 35 - HD2 PRO 33 far 0 60 0 - 6.7-8.0 HB3 LYS 36 - HD2 PRO 33 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 430 from aliabs.peaks (2.09, 4.05, 51.07 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HA ARG 35 - HD2 PRO 33 far 0 87 0 - 6.7-8.0 HB3 LYS 36 - HD2 PRO 33 far 0 95 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 431 from aliabs.peaks (4.05, 4.05, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 33 + HD2 PRO 33 OK 100 100 - 100 Peak 432 from aliabs.peaks (4.09, 4.05, 51.07 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD2 PRO 33 far 0 83 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 434 from aliabs.peaks (4.41, 4.09, 51.07 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASP 30 - HD3 PRO 33 far 0 81 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 435 from aliabs.peaks (2.04, 4.09, 51.07 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 34 - HD3 PRO 33 far 0 99 0 - 7.1-7.3 HB2 GLU 37 - HD3 PRO 33 far 0 95 0 - 7.6-9.0 HB3 GLU 37 - HD3 PRO 33 far 0 92 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 436 from aliabs.peaks (2.43, 4.09, 51.07 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HG3 GLU 28 - HD3 PRO 33 far 0 81 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 437 from aliabs.peaks (2.10, 4.09, 51.07 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 36 - HD3 PRO 33 far 0 100 0 - 7.3-8.8 HA ARG 35 - HD3 PRO 33 far 0 60 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 438 from aliabs.peaks (2.09, 4.09, 51.07 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HD3 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HB3 LYS 36 - HD3 PRO 33 far 0 95 0 - 7.3-8.8 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 439 from aliabs.peaks (4.05, 4.09, 51.07 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD3 PRO 33 far 0 81 0 - 6.4-6.5 HA GLU 37 - HD3 PRO 33 far 0 65 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 440 from aliabs.peaks (4.09, 4.09, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 33 + HD3 PRO 33 OK 100 100 - 100 Peak 442 from aliabs.peaks (4.41, 4.41, 64.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 33 + HA PRO 33 OK 100 100 - 100 Peak 443 from aliabs.peaks (2.04, 4.41, 64.61 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HA PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 37 - HA PRO 33 far 0 95 0 - 4.6-6.5 HB3 GLU 37 - HA PRO 33 far 0 92 0 - 6.2-7.9 HB3 LYS 34 - HA PRO 33 far 0 99 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 444 from aliabs.peaks (2.43, 4.41, 64.61 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HA PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 28 - HA PRO 33 far 0 81 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 445 from aliabs.peaks (2.10, 4.41, 64.61 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 33 + HA PRO 33 OK 98 100 100 98 3.9-3.9 3.8=94, 1.8/474=40...(7) HG3 PRO 33 + HA PRO 33 OK 94 97 100 98 4.0-4.0 3.8=94, 1.8/466=40...(6) HB3 LYS 36 - HA PRO 33 far 10 100 10 - 4.5-5.7 HA ARG 35 - HA PRO 33 far 0 60 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 446 from aliabs.peaks (2.09, 4.41, 64.61 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 33 + HA PRO 33 OK 100 100 100 100 4.0-4.0 3.8=99, 1.8/466=41...(6) HG2 PRO 33 + HA PRO 33 OK 96 97 100 100 3.9-3.9 3.8=99, 1.8/474=41...(7) HB3 LYS 36 - HA PRO 33 far 9 95 10 - 4.5-5.7 HA ARG 35 - HA PRO 33 far 0 87 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 447 from aliabs.peaks (4.05, 4.41, 64.61 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 33 + HA PRO 33 OK 100 100 100 100 4.1-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 78 81 100 96 4.6-4.7 3.0/6156=79, ~6158=42...(7) HA GLU 37 - HA PRO 33 far 0 65 0 - 6.0-7.8 HA LYS 24 - HA PRO 33 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 448 from aliabs.peaks (4.09, 4.41, 64.61 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-3.6 3.6=100 HA LYS 34 + HA PRO 33 OK 79 83 100 96 4.6-4.7 3.0/6156=78, ~6158=42...(7) Violated in 0 structures by 0.00 A. Peak 450 from aliabs.peaks (4.41, 2.04, 31.77 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 33 - HB3 LYS 34 far 0 95 0 - 6.2-6.5 HA ASP 30 - HB3 LYS 34 far 0 72 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 451 from aliabs.peaks (2.04, 2.04, 31.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 33 + HB2 PRO 33 OK 100 100 - 100 HB3 LYS 34 + HB3 LYS 34 OK 92 92 - 100 HB2 PRO 52 + HB2 PRO 52 OK 56 56 - 100 Peak 452 from aliabs.peaks (2.43, 2.04, 31.77 ppm; 2.90 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 47 + HB2 PRO 52 OK 31 63 65 77 3.0-4.9 3.6/10674=25...(16) HG3 GLN 47 - HB2 PRO 52 far 6 63 10 - 3.1-5.1 HG2 MET 11 - HB2 PRO 52 far 0 65 0 - 4.7-34.8 QE MET 46 - HB2 PRO 52 far 0 60 0 - 5.0-6.3 HB3 PRO 33 - HB3 LYS 34 far 0 95 0 - 5.3-6.1 HG3 GLU 28 - HB2 PRO 33 far 0 81 0 - 9.1-14.5 HG2 MET 68 - HB3 LYS 34 far 0 95 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 453 from aliabs.peaks (2.10, 2.04, 31.77 ppm; 3.94 A): 2 out of 11 assignments used, quality = 1.00: * HG2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 PRO 33 - HB3 LYS 34 far 9 95 10 - 4.8-5.4 HA ARG 35 - HB3 LYS 34 far 0 53 0 - 4.9-5.4 HB VAL 53 - HB2 PRO 52 far 0 31 0 - 6.0-6.7 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 6.5-8.0 HG3 PRO 33 - HB3 LYS 34 far 0 89 0 - 6.5-7.2 HB3 LYS 36 - HB3 LYS 34 far 0 95 0 - 8.4-9.2 HA ARG 35 - HB2 PRO 33 far 0 60 0 - 8.4-8.8 HD2 ARG 49 - HB2 PRO 52 far 0 53 0 - 8.6-11.3 HG2 PRO 118 - HB2 PRO 52 far 0 64 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 454 from aliabs.peaks (2.09, 2.04, 31.77 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HG3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 33 + HB2 PRO 33 OK 97 97 100 100 3.0-3.0 2.3=100 HG2 PRO 33 - HB3 LYS 34 far 9 89 10 - 4.8-5.4 HA ARG 35 - HB3 LYS 34 far 0 78 0 - 4.9-5.4 HB3 LYS 36 - HB2 PRO 33 far 0 95 0 - 6.5-8.0 HG3 PRO 33 - HB3 LYS 34 far 0 95 0 - 6.5-7.2 HB3 LYS 36 - HB3 LYS 34 far 0 87 0 - 8.4-9.2 HA ARG 35 - HB2 PRO 33 far 0 87 0 - 8.4-8.8 HD2 ARG 49 - HB2 PRO 52 far 0 65 0 - 8.6-11.3 HG2 PRO 118 - HB2 PRO 52 far 0 50 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 455 from aliabs.peaks (4.05, 2.04, 31.77 ppm; 4.52 A): 2 out of 7 assignments used, quality = 1.00: * HD2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 LYS 34 OK 72 72 100 100 2.2-2.3 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 81 0 - 5.6-5.7 HA VAL 53 - HB2 PRO 52 far 0 36 0 - 5.6-6.0 HD2 PRO 33 - HB3 LYS 34 far 0 95 0 - 5.7-5.9 HA GLU 37 - HB3 LYS 34 far 0 58 0 - 6.7-7.8 HA GLU 37 - HB2 PRO 33 far 0 65 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 456 from aliabs.peaks (4.09, 2.04, 31.77 ppm; 4.73 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 34 + HB3 LYS 34 OK 74 74 100 100 2.2-2.3 3.0=100 HA PRO 52 + HB2 PRO 52 OK 63 63 100 100 2.3-2.3 2.3=100 HA LYS 34 - HB2 PRO 33 far 4 83 5 - 5.6-5.7 HA VAL 53 - HB2 PRO 52 far 3 57 5 - 5.6-6.0 HD3 PRO 33 - HB3 LYS 34 far 0 95 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 458 from aliabs.peaks (4.41, 2.43, 31.77 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 30 - HG2 MET 68 far 0 79 0 - 4.4-7.9 Violated in 0 structures by 0.00 A. Peak 459 from aliabs.peaks (2.04, 2.43, 31.77 ppm; 2.78 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 52 - HG2 MET 11 far 0 87 0 - 4.7-34.8 HB2 GLU 37 - HB3 PRO 33 far 0 95 0 - 4.8-6.3 HB3 LYS 34 - HB3 PRO 33 far 0 99 0 - 5.3-6.1 HB3 GLU 37 - HB3 PRO 33 far 0 92 0 - 6.0-7.5 HB3 GLN 62 - HG2 MET 11 far 0 73 0 - 6.9-23.8 HG2 PRO 98 - HG2 MET 11 far 0 96 0 - 7.7-27.1 HG3 PRO 98 - HG2 MET 11 far 0 82 0 - 8.0-27.0 HB3 LYS 34 - HG2 MET 68 far 0 98 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 460 from aliabs.peaks (2.43, 2.43, 31.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HB3 PRO 33 OK 100 100 - 100 HG2 MET 68 + HG2 MET 68 OK 99 99 - 100 HG2 MET 11 + HG2 MET 11 OK 96 96 - 100 Peak 461 from aliabs.peaks (2.10, 2.43, 31.77 ppm; 3.49 A): 2 out of 11 assignments used, quality = 1.00: * HG2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 87 0 - 4.8-25.7 HA ARG 35 - HG2 MET 68 far 0 59 0 - 6.4-8.3 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 6.9-8.1 HA ARG 35 - HB3 PRO 33 far 0 60 0 - 7.8-8.2 HB VAL 53 - HG2 MET 11 far 0 53 0 - 8.4-29.6 HB2 LEU 26 - HG2 MET 68 far 0 86 0 - 8.9-10.9 HB2 GLU 75 - HG2 MET 68 far 0 56 0 - 9.6-12.0 HB VAL 73 - HG2 MET 68 far 0 79 0 - 9.7-10.2 HB3 GLN 25 - HG2 MET 68 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 462 from aliabs.peaks (2.09, 2.43, 31.77 ppm; 3.56 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HG2 MET 11 far 0 97 0 - 4.8-25.7 HA ARG 35 - HG2 MET 68 far 0 86 0 - 6.4-8.3 HB3 LYS 36 - HB3 PRO 33 far 0 95 0 - 6.9-8.1 HB3 GLN 62 - HG2 MET 11 far 0 61 0 - 6.9-23.8 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 7.8-8.2 HB2 LEU 26 - HG2 MET 68 far 0 98 0 - 8.9-10.9 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 463 from aliabs.peaks (4.05, 2.43, 31.77 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 80 81 100 100 4.2-4.4 3.0/6158=71, ~6156=44...(24) HA LEU 26 - HG2 MET 68 far 0 97 0 - 6.1-8.8 HA GLU 37 - HB3 PRO 33 far 0 65 0 - 6.7-8.2 HA VAL 53 - HG2 MET 11 far 0 61 0 - 7.4-29.2 HA GLN 25 - HG2 MET 68 far 0 99 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 464 from aliabs.peaks (4.09, 2.43, 31.77 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 HA LYS 34 + HB3 PRO 33 OK 83 83 100 100 4.2-4.4 3.0/6158=72, ~6156=45...(24) HA PRO 52 - HG2 MET 11 far 0 94 0 - 6.2-33.5 HA VAL 53 - HG2 MET 11 far 0 89 0 - 7.4-29.2 Violated in 0 structures by 0.00 A. Peak 466 from aliabs.peaks (4.41, 2.10, 27.24 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 33 + HG3 PRO 33 OK 90 90 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 467 from aliabs.peaks (2.04, 2.10, 27.24 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HB3 LYS 34 - HG2 PRO 33 far 10 99 10 - 4.8-5.4 HB2 GLU 37 - HG2 PRO 33 far 0 95 0 - 6.1-7.1 HB3 LYS 34 - HG3 PRO 33 far 0 86 0 - 6.5-7.2 HB2 GLU 37 - HG3 PRO 33 far 0 81 0 - 7.3-8.5 HB3 GLU 37 - HG2 PRO 33 far 0 92 0 - 7.4-8.5 HB3 GLU 37 - HG3 PRO 33 far 0 78 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 468 from aliabs.peaks (2.43, 2.10, 27.24 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 469 from aliabs.peaks (2.10, 2.10, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 33 + HG2 PRO 33 OK 100 100 - 100 HG3 PRO 33 + HG3 PRO 33 OK 83 83 - 100 Peak 470 from aliabs.peaks (2.09, 2.10, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 33 + HG2 PRO 33 OK 97 97 - 100 HG3 PRO 33 + HG3 PRO 33 OK 90 90 - 100 Reference assignment not found: HG3 PRO 33 - HG2 PRO 33 Peak 471 from aliabs.peaks (4.05, 2.10, 27.24 ppm; 3.79 A): 3 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.7-2.7 2.3=100 HA LYS 34 + HG2 PRO 33 OK 76 81 95 99 4.4-4.7 3.0/6159=44, 463/2.3=30...(22) HA LYS 34 - HG3 PRO 33 far 0 66 0 - 6.0-6.2 HA GLU 37 - HG2 PRO 33 far 0 65 0 - 8.5-9.5 HA GLU 37 - HG3 PRO 33 far 0 53 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 472 from aliabs.peaks (4.09, 2.10, 27.24 ppm; 3.72 A): 3 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 + HG2 PRO 33 OK 61 83 75 98 4.4-4.7 3.0/6159=43, 464/2.3=30...(22) HA LYS 34 - HG3 PRO 33 far 0 68 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 474 from aliabs.peaks (4.41, 2.09, 27.24 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HG3 PRO 33 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 475 from aliabs.peaks (2.04, 2.09, 27.24 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HB3 LYS 34 - HG2 PRO 33 far 9 86 10 - 4.8-5.4 HB2 GLU 37 - HG2 PRO 33 far 0 81 0 - 6.1-7.1 HB3 LYS 34 - HG3 PRO 33 far 0 99 0 - 6.5-7.2 HB2 GLU 37 - HG3 PRO 33 far 0 95 0 - 7.3-8.5 HB3 GLU 37 - HG2 PRO 33 far 0 78 0 - 7.4-8.5 HB3 GLU 37 - HG3 PRO 33 far 0 92 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 476 from aliabs.peaks (2.43, 2.09, 27.24 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 477 from aliabs.peaks (2.10, 2.09, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 33 + HG3 PRO 33 OK 97 97 - 100 HG2 PRO 33 + HG2 PRO 33 OK 90 90 - 100 Reference assignment not found: HG2 PRO 33 - HG3 PRO 33 Peak 478 from aliabs.peaks (2.09, 2.09, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 33 + HG3 PRO 33 OK 100 100 - 100 HG2 PRO 33 + HG2 PRO 33 OK 83 83 - 100 Peak 479 from aliabs.peaks (4.05, 2.09, 27.24 ppm; 3.88 A): 3 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.3 2.3=100 HA LYS 34 + HG2 PRO 33 OK 66 66 100 99 4.4-4.7 3.0/6159=44, ~6158=31...(22) HA LYS 34 - HG3 PRO 33 far 0 81 0 - 6.0-6.2 HA GLU 37 - HG2 PRO 33 far 0 53 0 - 8.5-9.5 HA GLU 37 - HG3 PRO 33 far 0 65 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 480 from aliabs.peaks (4.09, 2.09, 27.24 ppm; 3.82 A): 3 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.0-3.0 2.3=100 HA LYS 34 + HG2 PRO 33 OK 68 68 100 99 4.4-4.7 3.0/6159=43, 464/2.3=32...(22) HA LYS 34 - HG3 PRO 33 far 0 83 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 483 from aliabs.peaks (4.07, 4.07, 57.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HA LYS 34 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 78 78 - 100 HA LEU 132 + HA LEU 132 OK 70 70 - 100 Peak 484 from aliabs.peaks (1.96, 4.07, 57.19 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LEU 132 + HA LEU 132 OK 42 42 100 100 2.9-3.0 2.9=100 HB ILE 136 - HA LEU 132 far 0 37 0 - 6.1-6.6 HB ILE 56 - HA LEU 26 far 0 54 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 485 from aliabs.peaks (2.03, 4.07, 57.19 ppm; 3.07 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 GLU 37 + HA LYS 34 OK 78 100 100 79 2.2-3.9 3.0/10918=33, 10766=28...(8) HB3 GLU 37 + HA LYS 34 OK 30 99 40 76 3.7-4.8 3.0/10918=33, 10766=26...(7) QE MET 113 - HA LEU 132 far 0 39 0 - 5.0-6.5 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.6-5.7 HB VAL 63 - HA LEU 26 far 0 50 0 - 5.7-7.6 HB3 GLN 62 - HA LEU 26 far 0 43 0 - 7.0-12.3 QE MET 59 - HA LEU 26 far 0 59 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 486 from aliabs.peaks (1.51, 4.07, 57.19 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.9-4.0 4.0=57, 6166/3.0=54...(31) HB3 LEU 29 - HA LEU 26 far 8 56 15 - 3.9-5.7 HB2 LEU 29 - HA LEU 26 far 5 50 10 - 2.5-5.4 QB ALA 134 - HA LEU 132 far 0 44 0 - 4.7-5.0 HG3 PRO 57 - HA LEU 26 far 0 78 0 - 7.9-11.4 HB3 LEU 29 - HA LYS 34 far 0 73 0 - 9.1-14.4 HG3 LYS 85 - HA LEU 132 far 0 48 0 - 9.8-12.1 Violated in 8 structures by 0.25 A. Peak 487 from aliabs.peaks (1.63, 4.07, 57.19 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.8-4.0 4.0=97, 1.8/486=89...(28) HB3 LEU 26 + HA LEU 26 OK 69 69 100 100 2.4-2.9 3.0=100 HD2 LYS 24 - HA LEU 26 far 0 86 0 - 7.7-10.0 HB3 LEU 64 - HA LEU 26 far 0 86 0 - 8.0-9.0 HG2 ARG 140 - HA LEU 132 far 0 41 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 488 from aliabs.peaks (1.79, 4.07, 57.19 ppm; 3.69 A): 3 out of 13 assignments used, quality = 1.00: * HD2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.8-4.5 2.9/486=64, 538=60...(35) HD3 LYS 34 + HA LYS 34 OK 69 99 70 100 3.8-5.0 2.9/486=64, 1.8/549=47...(33) HD3 LYS 36 + HA LYS 34 OK 30 63 80 60 3.5-5.5 10800/10582=18...(9) HB ILE 83 - HA LEU 132 far 0 46 0 - 4.6-5.6 HB3 ARG 35 - HA LEU 26 far 0 52 0 - 4.8-8.7 HB3 ARG 35 - HA LYS 34 far 0 68 0 - 5.4-6.6 HG LEU 39 - HA LEU 26 far 0 63 0 - 5.5-6.9 HB3 MET 68 - HA LEU 26 far 0 45 0 - 6.7-8.7 HG LEU 39 - HA LYS 34 far 0 81 0 - 7.0-7.6 HB2 LYS 24 - HA LEU 26 far 0 61 0 - 7.6-8.1 HG2 PRO 57 - HA LEU 26 far 0 84 0 - 8.0-11.1 HD3 LYS 36 - HA LEU 26 far 0 47 0 - 9.2-11.6 HB3 MET 59 - HA LEU 26 far 0 72 0 - 9.5-12.8 Violated in 2 structures by 0.01 A. Peak 489 from aliabs.peaks (1.80, 4.07, 57.19 ppm; 3.69 A): 4 out of 11 assignments used, quality = 1.00: HD2 LYS 34 + HA LYS 34 OK 99 99 100 100 2.8-4.5 2.9/486=64, 538=59...(35) * HD3 LYS 34 + HA LYS 34 OK 70 100 70 100 3.8-5.0 2.9/486=64, 1.8/549=47...(33) HD3 LYS 36 + HA LYS 34 OK 43 81 80 67 3.5-5.5 10800/10582=27...(9) HB VAL 80 + HA LEU 132 OK 37 37 100 100 4.0-4.4 2.1/8748=80...(20) HG LEU 39 - HA LEU 26 far 0 47 0 - 5.5-6.9 HB3 MET 68 - HA LEU 26 far 0 61 0 - 6.7-8.7 HG LEU 39 - HA LYS 34 far 0 63 0 - 7.0-7.6 HB2 LYS 24 - HA LEU 26 far 0 74 0 - 7.6-8.1 HG2 PRO 57 - HA LEU 26 far 0 86 0 - 8.0-11.1 HD3 LYS 36 - HA LEU 26 far 0 63 0 - 9.2-11.6 HB3 MET 59 - HA LEU 26 far 0 59 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 490 from aliabs.peaks (3.05, 4.07, 57.19 ppm; 5.75 A): 5 out of 11 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.7-6.0 3.7/486=95, 6.2=80...(28) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.1-6.2 3.7/486=95, 6.2=80...(28) HB2 TYR 27 + HA LEU 26 OK 82 85 100 97 5.5-6.5 6096/3.6=77, 290/2.9=37...(13) HB3 ASP 65 + HA LEU 26 OK 55 75 80 92 4.1-7.0 10565/3.8=75...(7) HB2 PHE 67 + HA LEU 26 OK 33 45 90 82 5.0-7.2 10564/4.0=41, 3.7/492=29...(10) HB3 ASP 30 - HA LEU 26 far 4 70 5 - 5.8-9.3 HB2 PHE 67 - HA LYS 34 far 0 60 0 - 7.0-9.9 HB3 ASP 30 - HA LYS 34 far 0 89 0 - 7.4-10.3 HA2 GLY 78 - HA LEU 132 far 0 42 0 - 8.0-9.8 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 9.5-12.6 HE2 LYS 86 - HA LEU 132 far 0 65 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 491 from aliabs.peaks (3.06, 4.07, 57.19 ppm; 5.76 A): 4 out of 9 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.1-6.2 3.7/486=95, 6.2=81...(27) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.7-6.0 3.7/486=95, 6.2=81...(27) HB2 TYR 27 + HA LEU 26 OK 83 86 100 97 5.5-6.5 6096/3.6=78, 290/2.9=37...(13) HB3 ASP 65 + HA LEU 26 OK 53 69 85 91 4.1-7.0 10565/3.8=75...(7) HB3 ASP 30 - HA LEU 26 far 4 77 5 - 5.8-9.3 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 7.4-10.3 HA2 GLY 78 - HA LEU 132 far 0 50 0 - 8.0-9.8 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 9.5-12.6 HE2 LYS 86 - HA LEU 132 far 0 68 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 494 from aliabs.peaks (4.07, 1.96, 31.69 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 PRO 33 - HB2 LYS 34 far 0 81 0 - 5.0-5.4 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 6.5-6.8 HA PRO 52 - HB3 MET 11 far 0 40 0 - 6.8-33.0 HA VAL 53 - HB3 MET 11 far 0 77 0 - 9.3-29.0 Violated in 0 structures by 0.00 A. Peak 495 from aliabs.peaks (1.96, 1.96, 31.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HB2 LYS 34 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 79 79 - 100 HB3 PRO 98 + HB3 PRO 98 OK 66 66 - 100 Peak 496 from aliabs.peaks (2.03, 1.96, 31.69 ppm; 2.85 A): 3 out of 13 assignments used, quality = 1.00: * HB3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 + HB3 PRO 98 OK 64 64 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 43 43 100 100 2.3-3.0 2.3=100 QE MET 59 - HB3 PRO 98 far 0 49 0 - 4.0-9.1 HB2 GLU 37 - HB2 LYS 34 far 0 100 0 - 4.6-6.7 HB2 PRO 52 - HB3 MET 11 far 0 52 0 - 5.2-34.0 HB3 GLN 62 - HB3 PRO 98 far 0 35 0 - 5.6-12.0 HB3 GLU 37 - HB2 LYS 34 far 0 99 0 - 6.0-7.5 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 7.0-7.3 HB3 GLN 62 - HB3 MET 11 far 0 38 0 - 7.7-25.3 QE MET 59 - HB3 MET 11 far 0 52 0 - 8.8-21.2 HG2 PRO 98 - HB3 MET 11 far 0 68 0 - 9.0-28.9 HG3 PRO 98 - HB3 MET 11 far 0 46 0 - 9.4-28.8 Violated in 0 structures by 0.00 A. Peak 497 from aliabs.peaks (1.51, 1.96, 31.69 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 101 + HB3 PRO 98 OK 56 62 90 100 2.2-5.6 ~8304=41, 9141/1.8=37...(35) HB3 LEU 29 - HB2 LYS 34 far 0 73 0 - 7.7-13.6 HG13 ILE 101 - HB3 MET 11 far 0 67 0 - 8.2-28.0 HB2 LEU 29 - HB2 LYS 34 far 0 65 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 498 from aliabs.peaks (1.63, 1.96, 31.69 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 LEU 97 - HB3 PRO 98 far 0 49 0 - 5.4-6.0 HB3 LEU 64 - HB3 PRO 98 far 0 74 0 - 8.3-14.7 HG LEU 108 - HB3 PRO 98 far 0 52 0 - 8.4-12.7 HB2 PRO 57 - HB3 PRO 98 far 0 37 0 - 9.1-17.2 Violated in 0 structures by 0.00 A. Peak 499 from aliabs.peaks (1.79, 1.96, 31.69 ppm; 3.88 A): 3 out of 9 assignments used, quality = 1.00: * HD2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.6-4.2 3.4=100 HD3 LYS 34 + HB2 LYS 34 OK 99 99 100 100 2.8-4.2 3.4=100 HB2 MET 11 + HB3 MET 11 OK 52 52 100 100 1.8-1.8 1.8=100 HB3 ARG 35 - HB2 LYS 34 far 3 68 5 - 4.3-6.3 HB3 MET 59 - HB3 PRO 98 far 0 61 0 - 5.1-11.2 HD3 LYS 36 - HB2 LYS 34 far 0 63 0 - 5.9-7.8 HG LEU 39 - HB2 LYS 34 far 0 81 0 - 6.9-7.4 HB3 ARG 55 - HB3 MET 11 far 0 72 0 - 7.7-24.0 HB2 MET 11 - HB3 PRO 98 far 0 49 0 - 8.8-30.1 Violated in 0 structures by 0.00 A. Peak 500 from aliabs.peaks (1.80, 1.96, 31.69 ppm; 3.91 A): 3 out of 8 assignments used, quality = 1.00: * HD3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-4.2 3.4=100 HD2 LYS 34 + HB2 LYS 34 OK 99 99 100 100 2.6-4.2 3.4=100 HB2 MET 11 + HB3 MET 11 OK 65 65 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HB3 PRO 98 far 0 49 0 - 5.1-11.2 HD3 LYS 36 - HB2 LYS 34 far 0 81 0 - 5.9-7.8 HG LEU 39 - HB2 LYS 34 far 0 63 0 - 6.9-7.4 HB3 ARG 55 - HB3 MET 11 far 0 62 0 - 7.7-24.0 HB2 MET 11 - HB3 PRO 98 far 0 61 0 - 8.8-30.1 Violated in 0 structures by 0.00 A. Peak 501 from aliabs.peaks (3.05, 1.96, 31.69 ppm; 6.58 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.6-5.0 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-4.8 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 39 60 75 87 5.9-8.4 4.4/10805=79...(5) HB2 HIS 10 + HB3 MET 11 OK 21 71 100 29 3.5-6.8 4.0/8098=28 HB3 ASP 30 - HB2 LYS 34 lone 8 89 55 17 5.4-9.0 6171/6164=15 Violated in 0 structures by 0.00 A. Peak 502 from aliabs.peaks (3.06, 1.96, 31.69 ppm; 6.58 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-4.8 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.6-5.0 4.6=100 HB2 HIS 10 - HB3 MET 11 poor 19 65 100 29 3.5-6.8 4.0/8098=28 HB3 HIS 10 - HB3 MET 11 poor 14 46 100 29 3.2-6.6 4.0/8098=28 HB3 ASP 30 - HB2 LYS 34 lone 9 95 55 17 5.4-9.0 6171/6164=15 Violated in 0 structures by 0.00 A. Peak 505 from aliabs.peaks (4.07, 2.03, 31.69 ppm; 4.27 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.3 3.0=100 HD3 PRO 33 + HB2 PRO 33 OK 74 74 100 100 3.0-3.0 3.0=100 HD2 PRO 33 + HB2 PRO 33 OK 72 72 100 100 3.9-3.9 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 95 0 - 5.6-5.7 HD2 PRO 33 - HB3 LYS 34 far 0 81 0 - 5.7-5.9 HD3 PRO 33 - HB3 LYS 34 far 0 83 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 506 from aliabs.peaks (1.96, 2.03, 31.69 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 34 - HB2 PRO 33 far 0 95 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 507 from aliabs.peaks (2.03, 2.03, 31.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 34 + HB3 LYS 34 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 92 92 - 100 Peak 508 from aliabs.peaks (1.51, 2.03, 31.69 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 34 + HB2 PRO 33 OK 43 95 45 100 4.5-6.8 6166/4.3=54...(25) HB3 LEU 29 - HB3 LYS 34 far 0 73 0 - 9.3-15.1 HB2 LYS 123 - HB3 LYS 34 far 0 99 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 509 from aliabs.peaks (1.63, 2.03, 31.69 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 LYS 34 + HB2 PRO 33 OK 28 95 30 100 4.8-6.7 6167/4.3=56, ~10523=36...(25) Violated in 0 structures by 0.00 A. Peak 510 from aliabs.peaks (1.79, 2.03, 31.69 ppm; 4.42 A): 3 out of 9 assignments used, quality = 1.00: * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.3-3.7 3.4=100 HD3 LYS 34 + HB3 LYS 34 OK 99 99 100 100 2.0-4.2 3.4=100 HD3 LYS 36 + HB2 PRO 33 OK 36 55 75 87 4.0-6.6 3.0/10617=28, ~10615=23...(14) HD2 LYS 34 - HB2 PRO 33 far 0 95 0 - 5.6-6.5 HD3 LYS 34 - HB2 PRO 33 far 0 93 0 - 5.7-7.8 HD3 LYS 36 - HB3 LYS 34 far 0 63 0 - 5.8-7.6 HB3 ARG 35 - HB3 LYS 34 far 0 68 0 - 5.8-7.4 HB3 ARG 35 - HB2 PRO 33 far 0 60 0 - 6.8-9.2 HG LEU 39 - HB3 LYS 34 far 0 81 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 511 from aliabs.peaks (1.80, 2.03, 31.69 ppm; 4.43 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 99 99 100 100 2.3-3.7 3.4=100 HD3 LYS 36 + HB2 PRO 33 OK 49 72 75 90 4.0-6.6 9790/2.3=38...(14) HD2 LYS 34 - HB2 PRO 33 far 0 93 0 - 5.6-6.5 HD3 LYS 34 - HB2 PRO 33 far 0 95 0 - 5.7-7.8 HD3 LYS 36 - HB3 LYS 34 far 0 81 0 - 5.8-7.6 HG LEU 39 - HB3 LYS 34 far 0 63 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 512 from aliabs.peaks (3.05, 2.03, 31.69 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.6 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 52 95 55 100 6.0-8.8 ~10523=87, ~10807=60...(19) HE3 LYS 34 + HB2 PRO 33 OK 28 94 30 100 5.2-8.5 ~10523=87, ~10807=60...(19) HB2 PHE 67 - HB3 LYS 34 poor 12 60 20 - 7.1-10.0 HB3 ASP 30 - HB3 LYS 34 far 9 89 10 - 7.1-10.6 HB3 ASP 30 - HB2 PRO 33 far 0 80 0 - 8.7-11.3 HB2 TYR 27 - HB2 PRO 33 far 0 94 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 513 from aliabs.peaks (3.06, 2.03, 31.69 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.6 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 52 94 55 100 6.0-8.8 ~10523=87, ~10807=60...(19) HE3 LYS 34 + HB2 PRO 33 OK 28 95 30 100 5.2-8.5 ~10523=87, ~10807=60...(19) HB3 ASP 30 - HB3 LYS 34 far 9 95 10 - 7.1-10.6 HB3 ASP 30 - HB2 PRO 33 far 0 87 0 - 8.7-11.3 HB2 TYR 27 - HB2 PRO 33 far 0 95 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 516 from aliabs.peaks (4.07, 1.51, 25.32 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-4.0 486=100, 3.0/6166=55...(31) HD2 PRO 33 + HG2 LYS 34 OK 72 81 95 94 2.9-4.7 527/1.8=29, 433/6166=27...(22) HD3 PRO 33 - HG2 LYS 34 far 0 83 0 - 4.4-6.3 Violated in 4 structures by 0.03 A. Peak 517 from aliabs.peaks (1.96, 1.51, 25.32 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 518 from aliabs.peaks (2.03, 1.51, 25.32 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 PRO 33 - HG2 LYS 34 far 0 99 0 - 4.5-6.8 HB2 GLU 37 - HG2 LYS 34 far 0 100 0 - 5.2-7.0 HB3 GLU 37 - HG2 LYS 34 far 0 99 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 519 from aliabs.peaks (1.51, 1.51, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 34 + HG2 LYS 34 OK 100 100 - 100 Peak 520 from aliabs.peaks (1.63, 1.51, 25.32 ppm; 2.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 521 from aliabs.peaks (1.79, 1.51, 25.32 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 63 0 - 5.3-8.8 HB3 ARG 35 - HG2 LYS 34 far 0 68 0 - 5.6-8.3 HG LEU 39 - HG2 LYS 34 far 0 81 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 522 from aliabs.peaks (1.80, 1.51, 25.32 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 81 0 - 5.3-8.8 HG LEU 39 - HG2 LYS 34 far 0 63 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 523 from aliabs.peaks (3.05, 1.51, 25.32 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.3-4.1 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.1-4.0 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 89 0 - 6.0-10.2 HB2 PHE 67 - HG2 LYS 34 far 0 60 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 524 from aliabs.peaks (3.06, 1.51, 25.32 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.1-4.0 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.3-4.1 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 95 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 527 from aliabs.peaks (4.07, 1.63, 25.32 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-4.0 486/1.8=77, 4.0=68...(28) HD2 PRO 33 + HG3 LYS 34 OK 78 81 100 97 3.0-3.9 516/1.8=32, 433/6167=31...(25) HD3 PRO 33 - HG3 LYS 34 far 0 83 0 - 4.5-5.7 HA PRO 52 - HG3 LYS 48 far 0 41 0 - 7.6-8.7 HD3 PRO 118 - HG3 LYS 48 far 0 69 0 - 9.2-13.8 Violated in 3 structures by 0.00 A. Peak 528 from aliabs.peaks (1.96, 1.63, 25.32 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 PRO 52 - HG3 LYS 48 far 0 50 0 - 8.2-10.4 HB3 PRO 52 - HG3 LYS 48 far 0 48 0 - 8.6-10.1 HB3 GLU 122 - HG3 LYS 48 far 0 74 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 529 from aliabs.peaks (2.03, 1.63, 25.32 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 PRO 33 - HG3 LYS 34 far 0 99 0 - 4.8-6.7 HB2 GLU 37 - HG3 LYS 34 far 0 100 0 - 5.1-7.7 HB3 GLU 37 - HG3 LYS 34 far 0 99 0 - 6.5-8.5 HB2 PRO 52 - HG3 LYS 48 far 0 54 0 - 7.0-8.4 HG3 GLU 122 - HG3 LYS 48 far 0 64 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 530 from aliabs.peaks (1.51, 1.63, 25.32 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HG3 LYS 34 far 0 73 0 - 8.7-14.1 HB2 GLU 122 - HG3 LYS 48 far 0 56 0 - 8.8-15.3 HB2 LEU 29 - HG3 LYS 34 far 0 65 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 531 from aliabs.peaks (1.63, 1.63, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HG3 LYS 34 OK 100 100 - 100 HG3 LYS 48 + HG3 LYS 48 OK 70 70 - 100 Peak 532 from aliabs.peaks (1.79, 1.63, 25.32 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.3-2.9 2.9=100 HD3 LYS 36 - HG3 LYS 34 far 0 63 0 - 5.3-8.7 HB3 ARG 35 - HG3 LYS 34 far 0 68 0 - 5.4-7.8 HG LEU 39 - HG3 LYS 34 far 0 81 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 533 from aliabs.peaks (1.80, 1.63, 25.32 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 36 - HG3 LYS 34 far 0 81 0 - 5.3-8.7 HG LEU 39 - HG3 LYS 34 far 0 63 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 534 from aliabs.peaks (3.05, 1.63, 25.32 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-4.2 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HD3 ARG 49 - HG3 LYS 48 far 3 52 5 - 4.2-8.0 HB3 ASP 30 - HG3 LYS 34 far 0 89 0 - 6.3-9.5 HB2 PHE 67 - HG3 LYS 34 far 0 60 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 535 from aliabs.peaks (3.06, 1.63, 25.32 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-4.2 3.7=100 HD3 ARG 49 - HG3 LYS 48 far 3 60 5 - 4.2-8.0 HB3 ASP 30 - HG3 LYS 34 far 0 95 0 - 6.3-9.5 Violated in 0 structures by 0.00 A. Peak 538 from aliabs.peaks (4.07, 1.79, 28.26 ppm; 3.52 A): 3 out of 6 assignments used, quality = 0.99: * HA LYS 34 + HD2 LYS 34 OK 95 100 95 100 2.8-4.5 486/2.9=59, 488=43...(35) HA LYS 34 + HD3 LYS 34 OK 63 97 65 100 3.8-5.0 486/2.9=59, 4.7=41...(32) HD2 PRO 33 + HD3 LYS 34 OK 22 75 30 97 2.7-6.0 ~10523=26, 516/2.9=24...(39) HD2 PRO 33 - HD2 LYS 34 far 8 81 10 - 2.6-5.9 HD3 PRO 33 - HD2 LYS 34 far 4 83 5 - 4.3-7.1 HD3 PRO 33 - HD3 LYS 34 far 4 77 5 - 4.4-7.5 Violated in 10 structures by 0.06 A. Peak 539 from aliabs.peaks (1.96, 1.79, 28.26 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.6-4.2 3.4=96, 2.9/542=32...(41) HB2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.8-4.2 3.4=96, 2.9/553=31...(41) Violated in 3 structures by 0.01 A. Peak 540 from aliabs.peaks (2.03, 1.79, 28.26 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.7 3.4=100 HB3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.0-4.2 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 100 0 - 5.2-7.1 HB2 GLU 37 - HD3 LYS 34 far 0 96 0 - 5.5-7.4 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 5.6-6.5 HB2 PRO 33 - HD3 LYS 34 far 0 94 0 - 5.7-7.8 HB3 GLU 37 - HD2 LYS 34 far 0 99 0 - 6.1-8.1 HB3 GLU 37 - HD3 LYS 34 far 0 95 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 541 from aliabs.peaks (1.51, 1.79, 28.26 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.4-3.0 2.9=100 HB3 LEU 29 - HD2 LYS 34 far 0 73 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 542 from aliabs.peaks (1.63, 1.79, 28.26 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 543 from aliabs.peaks (1.79, 1.79, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 HD3 LYS 34 + HD3 LYS 34 OK 95 95 - 100 Peak 544 from aliabs.peaks (1.80, 1.79, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 34 + HD2 LYS 34 OK 99 99 - 100 HD3 LYS 34 + HD3 LYS 34 OK 97 97 - 100 Reference assignment not found: HD3 LYS 34 - HD2 LYS 34 Peak 545 from aliabs.peaks (3.05, 1.79, 28.26 ppm; 3.29 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 89 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 83 0 - 8.0-11.3 HB2 PHE 67 - HD2 LYS 34 far 0 60 0 - 8.6-11.9 HB2 PHE 67 - HD3 LYS 34 far 0 55 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 546 from aliabs.peaks (3.06, 1.79, 28.26 ppm; 3.29 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.2-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 89 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 549 from aliabs.peaks (4.07, 1.80, 28.26 ppm; 3.52 A): 3 out of 6 assignments used, quality = 0.98: HA LYS 34 + HD2 LYS 34 OK 92 97 95 100 2.8-4.5 486/2.9=59, 488=43...(35) * HA LYS 34 + HD3 LYS 34 OK 65 100 65 100 3.8-5.0 486/2.9=59, 4.7=41...(33) HD2 PRO 33 + HD3 LYS 34 OK 23 81 30 97 2.7-6.0 ~10523=26, 516/2.9=24...(39) HD2 PRO 33 - HD2 LYS 34 far 7 75 10 - 2.6-5.9 HD3 PRO 33 - HD3 LYS 34 far 4 83 5 - 4.4-7.5 HD3 PRO 33 - HD2 LYS 34 far 4 77 5 - 4.3-7.1 Violated in 10 structures by 0.06 A. Peak 550 from aliabs.peaks (1.96, 1.80, 28.26 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.8-4.2 3.4=96, 2.9/553=32...(41) HB2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.6-4.2 3.4=96, 2.9/542=31...(41) Violated in 3 structures by 0.01 A. Peak 551 from aliabs.peaks (2.03, 1.80, 28.26 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.3-3.7 3.4=100 HB2 GLU 37 - HD2 LYS 34 far 0 96 0 - 5.2-7.1 HB2 GLU 37 - HD3 LYS 34 far 0 100 0 - 5.5-7.4 HB2 PRO 33 - HD2 LYS 34 far 0 94 0 - 5.6-6.5 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 5.7-7.8 HB3 GLU 37 - HD2 LYS 34 far 0 95 0 - 6.1-8.1 HB3 GLU 37 - HD3 LYS 34 far 0 99 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 552 from aliabs.peaks (1.51, 1.80, 28.26 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HB3 LEU 29 - HD2 LYS 34 far 0 68 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 553 from aliabs.peaks (1.63, 1.80, 28.26 ppm; 3.07 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HG3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 554 from aliabs.peaks (1.79, 1.80, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 99 99 - 100 HD2 LYS 34 + HD2 LYS 34 OK 97 97 - 100 Reference assignment not found: HD2 LYS 34 - HD3 LYS 34 Peak 555 from aliabs.peaks (1.80, 1.80, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 95 95 - 100 Peak 556 from aliabs.peaks (3.05, 1.80, 28.26 ppm; 3.29 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 96 96 100 100 2.3-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 83 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 89 0 - 8.0-11.3 HB2 PHE 67 - HD2 LYS 34 far 0 55 0 - 8.6-11.9 HB2 PHE 67 - HD3 LYS 34 far 0 60 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 557 from aliabs.peaks (3.06, 1.80, 28.26 ppm; 3.29 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.3-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 96 96 100 100 2.2-3.0 2.9=100 HB3 ASP 30 - HD2 LYS 34 far 0 89 0 - 6.8-12.1 HB3 ASP 30 - HD3 LYS 34 far 0 95 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 560 from aliabs.peaks (4.07, 3.05, 41.80 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.7-6.0 6.2=100 HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-6.2 6.2=100 HD2 PRO 33 + HE2 LYS 34 OK 80 81 100 99 3.4-6.5 ~10523=74, ~10807=51...(17) HD2 PRO 33 + HE3 LYS 34 OK 78 79 100 99 3.7-6.7 ~10523=74, ~10807=51...(17) HD3 PRO 33 + HE2 LYS 34 OK 69 83 85 98 5.0-8.0 ~10523=74, ~10807=51...(16) HD3 PRO 33 + HE3 LYS 34 OK 60 81 75 98 5.3-8.3 ~10523=74, ~10807=51...(16) HD2 PRO 33 - HB3 ASP 30 poor 14 43 55 60 6.3-8.6 4.8/10824=55, 433/6171=9 HA LEU 26 - HB3 ASP 30 poor 11 55 20 - 5.8-9.3 HD3 PRO 33 - HB3 ASP 30 poor 9 44 20 - 7.0-9.2 HA LYS 34 - HB3 ASP 30 far 3 61 5 - 7.4-10.3 HA GLN 25 - HB3 ASP 30 far 0 48 0 - 8.6-11.1 HA LEU 132 - HE2 LYS 86 far 0 84 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 561 from aliabs.peaks (1.96, 3.05, 41.80 ppm; 5.71 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.6-5.0 4.6=100 HB2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.2-4.8 4.6=100 HB2 LYS 34 - HB3 ASP 30 poor 12 61 20 - 5.4-9.0 HB2 GLU 142 - HE3 LYS 86 far 10 63 15 - 5.5-9.0 HB2 GLU 142 - HE2 LYS 86 lone 0 61 35 1 5.2-8.3 HB ILE 136 - HE2 LYS 86 far 0 46 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 562 from aliabs.peaks (2.03, 3.05, 41.80 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-4.6 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.5 4.6=100 HB2 PRO 33 + HE2 LYS 34 OK 54 99 55 100 6.0-8.8 ~10523=87, ~10807=60...(19) HB2 GLU 37 + HE3 LYS 34 OK 35 99 60 60 3.6-9.4 10766/6.2=40, 29/4.6=29 HB2 GLU 37 + HE2 LYS 34 OK 33 100 55 60 4.0-9.1 10766/6.2=40, 29/4.6=29 HB2 PRO 33 + HE3 LYS 34 OK 29 97 30 100 5.2-8.5 ~10523=87, ~10807=60...(19) HB3 GLU 37 - HE3 LYS 34 poor 16 98 40 40 4.6-9.9 10766/6.2=37, ~11494=3 HB3 GLU 37 - HE2 LYS 34 far 15 99 15 - 4.6-9.9 HB3 LYS 34 - HB3 ASP 30 far 6 61 10 - 7.1-10.6 HB2 PRO 33 - HB3 ASP 30 far 0 58 0 - 8.7-11.3 HB2 GLU 37 - HB3 ASP 30 far 0 60 0 - 9.6-12.2 QE MET 113 - HE2 LYS 86 far 0 48 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 563 from aliabs.peaks (1.51, 3.05, 41.80 ppm; 4.17 A): 3 out of 12 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.3-4.1 3.7=100 HG2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.0 3.7=100 HB3 LEU 29 + HB3 ASP 30 OK 21 38 90 61 3.4-6.1 6132/3.8=41, ~10922=10...(6) HB2 LEU 29 - HB3 ASP 30 poor 14 33 75 57 3.4-6.4 6131/3.8=37, ~10922=10...(6) HG2 LYS 34 - HB3 ASP 30 far 0 61 0 - 6.0-10.2 HG3 LYS 85 - HE2 LYS 86 far 0 59 0 - 6.8-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 61 0 - 7.0-8.6 QB ALA 134 - HE2 LYS 86 far 0 55 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 73 0 - 8.7-15.6 QB ALA 134 - HE3 LYS 86 far 0 57 0 - 9.3-11.0 HB2 LYS 123 - HE3 LYS 34 far 0 98 0 - 9.3-15.1 HB2 LEU 29 - HE2 LYS 34 far 0 65 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 564 from aliabs.peaks (1.63, 3.05, 41.80 ppm; 4.35 A): 2 out of 15 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-4.2 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.2 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 61 0 - 6.3-9.5 HG3 ARG 144 - HE3 LYS 86 far 0 79 0 - 7.2-17.5 HB3 LEU 26 - HB3 ASP 30 far 0 47 0 - 7.7-11.6 HB2 LEU 87 - HE3 LYS 86 far 0 83 0 - 7.9-10.1 HB2 LEU 87 - HE2 LYS 86 far 0 81 0 - 8.0-10.1 HG2 ARG 141 - HE2 LYS 86 far 0 59 0 - 8.2-11.7 HG2 ARG 141 - HE3 LYS 86 far 0 61 0 - 8.6-12.0 HG2 ARG 144 - HE3 LYS 86 far 0 53 0 - 8.7-17.6 HG2 ARG 140 - HE2 LYS 86 far 0 51 0 - 8.8-12.3 HG3 ARG 144 - HE2 LYS 86 far 0 77 0 - 8.9-18.0 HG2 ARG 124 - HE3 LYS 34 far 0 66 0 - 9.7-15.6 HG2 ARG 124 - HE2 LYS 34 far 0 68 0 - 9.8-16.6 HG2 ARG 140 - HE3 LYS 86 far 0 53 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 565 from aliabs.peaks (1.79, 3.05, 41.80 ppm; 3.67 A): 6 out of 22 assignments used, quality = 1.00: * HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 98 98 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 84 84 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 82 82 100 100 2.6-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 poor 7 35 20 - 4.0-6.5 HB3 MET 68 - HB3 ASP 30 far 0 30 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 61 0 - 5.4-10.2 HB ILE 83 - HE2 LYS 86 far 0 57 0 - 5.7-9.0 HB3 ARG 35 - HE2 LYS 34 far 0 68 0 - 6.3-10.4 HD3 LYS 36 - HE2 LYS 34 far 0 63 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 61 0 - 6.8-12.1 HB ILE 83 - HE3 LYS 86 far 0 59 0 - 6.9-8.9 HG LEU 39 - HB3 ASP 30 far 0 43 0 - 7.2-9.1 HB3 ARG 35 - HE3 LYS 34 far 0 66 0 - 7.3-10.8 HD3 LYS 34 - HB3 ASP 30 far 0 59 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 57 0 - 8.2-14.1 HD3 LYS 36 - HB3 ASP 30 far 0 31 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 51 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 79 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 566 from aliabs.peaks (1.80, 3.05, 41.80 ppm; 3.68 A): 6 out of 19 assignments used, quality = 1.00: * HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 98 98 100 100 2.3-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 87 87 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 84 84 100 100 2.6-3.0 3.0=100 HB3 MET 68 - HB3 ASP 30 far 0 41 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 79 0 - 5.4-10.2 HD3 LYS 36 - HE2 LYS 34 far 0 81 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 59 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 31 0 - 7.2-9.1 HD3 LYS 34 - HB3 ASP 30 far 0 61 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 48 0 - 8.2-14.1 HB2 ARG 141 - HE2 LYS 86 far 0 57 0 - 8.4-11.1 HD3 LYS 36 - HB3 ASP 30 far 0 43 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 63 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 58 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 61 0 - 8.9-11.9 HB2 ARG 141 - HE3 LYS 86 far 0 59 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 567 from aliabs.peaks (3.05, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 82 82 - 100 HE2 LYS 86 + HE2 LYS 86 OK 79 79 - 100 HB3 ASP 30 + HB3 ASP 30 OK 48 48 - 100 Peak 568 from aliabs.peaks (3.06, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 85 85 - 100 HE2 LYS 86 + HE2 LYS 86 OK 82 82 - 100 HB3 ASP 30 + HB3 ASP 30 OK 53 53 - 100 Reference assignment not found: HE3 LYS 34 - HE2 LYS 34 Peak 571 from aliabs.peaks (4.07, 3.06, 41.80 ppm; 6.80 A): 7 out of 12 assignments used, quality = 1.00: * HA LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-6.2 6.2=100 HA LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.7-6.0 6.2=100 HD2 PRO 33 + HE3 LYS 34 OK 80 81 100 99 3.7-6.7 ~10523=74, ~10807=51...(17) HD2 PRO 33 + HE2 LYS 34 OK 78 79 100 99 3.4-6.5 ~10523=74, ~10807=51...(17) HD3 PRO 33 + HE2 LYS 34 OK 67 81 85 98 5.0-8.0 ~10523=74, ~10807=51...(16) HD3 PRO 33 + HE3 LYS 34 OK 61 83 75 98 5.3-8.3 ~10523=74, ~10807=51...(16) HD2 PRO 33 + HB3 ASP 30 OK 20 53 55 70 6.3-8.6 4.8/10824=66, 433/6171=10 HA LEU 26 - HB3 ASP 30 poor 14 68 20 - 5.8-9.3 HD3 PRO 33 - HB3 ASP 30 poor 11 55 20 - 7.0-9.2 HA LYS 34 - HB3 ASP 30 far 4 75 5 - 7.4-10.3 HA GLN 25 - HB3 ASP 30 far 0 60 0 - 8.6-11.1 HA LEU 132 - HE2 LYS 86 far 0 91 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 572 from aliabs.peaks (1.96, 3.06, 41.80 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.2-4.8 4.6=91, 539/2.9=44...(25) HB2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.6-5.0 4.6=91, 550/2.9=44...(25) HB2 GLU 142 - HE2 LYS 86 far 3 69 5 - 5.2-8.3 HB2 LYS 34 - HB3 ASP 30 far 0 75 0 - 5.4-9.0 HB2 GLU 142 - HE3 LYS 86 far 0 70 0 - 5.5-9.0 HB ILE 136 - HE2 LYS 86 far 0 52 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 573 from aliabs.peaks (2.03, 3.06, 41.80 ppm; 5.47 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-4.5 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.1-4.6 4.6=100 HB3 GLU 37 - HE3 LYS 34 far 15 99 15 - 4.6-9.9 HB2 GLU 37 - HE2 LYS 34 far 15 99 15 - 4.0-9.1 HB2 PRO 33 - HE3 LYS 34 far 15 99 15 - 5.2-8.5 HB3 GLU 37 - HE2 LYS 34 far 15 98 15 - 4.6-9.9 HB2 GLU 37 - HE3 LYS 34 poor 14 100 30 45 3.6-9.4 10766/6.2=27, 29/4.6=22 HB2 PRO 33 - HE2 LYS 34 far 10 97 10 - 6.0-8.8 HB3 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.1-10.6 HB2 PRO 33 - HB3 ASP 30 far 0 72 0 - 8.7-11.3 HB2 GLU 37 - HB3 ASP 30 far 0 74 0 - 9.6-12.2 QE MET 113 - HE2 LYS 86 far 0 55 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 574 from aliabs.peaks (1.51, 3.06, 41.80 ppm; 3.59 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 34 + HE3 LYS 34 OK 99 100 100 99 2.1-4.0 3.7=91, 2.9/572=27...(18) HG2 LYS 34 + HE2 LYS 34 OK 98 99 100 99 2.3-4.1 3.7=91, 2.9/572=22...(18) HB3 LEU 29 - HB3 ASP 30 poor 17 48 75 48 3.4-6.1 6132/3.8=31, ~10922=7...(6) HB2 LEU 29 - HB3 ASP 30 poor 13 42 70 45 3.4-6.4 6131/3.8=27, ~10922=7...(6) HG2 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.0-10.2 HG3 LYS 85 - HE2 LYS 86 far 0 66 0 - 6.8-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 68 0 - 7.0-8.6 QB ALA 134 - HE2 LYS 86 far 0 62 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 71 0 - 8.7-15.6 QB ALA 134 - HE3 LYS 86 far 0 63 0 - 9.3-11.0 HB2 LYS 123 - HE3 LYS 34 far 0 99 0 - 9.3-15.1 HB2 LEU 29 - HE2 LYS 34 far 0 64 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 575 from aliabs.peaks (1.63, 3.06, 41.80 ppm; 4.58 A): 2 out of 15 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-4.2 3.7=100 HG3 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.3-9.5 HG3 ARG 144 - HE3 LYS 86 far 0 86 0 - 7.2-17.5 HB3 LEU 26 - HB3 ASP 30 far 0 59 0 - 7.7-11.6 HB2 LEU 87 - HE3 LYS 86 far 0 90 0 - 7.9-10.1 HB2 LEU 87 - HE2 LYS 86 far 0 88 0 - 8.0-10.1 HG2 ARG 141 - HE2 LYS 86 far 0 66 0 - 8.2-11.7 HG2 ARG 141 - HE3 LYS 86 far 0 68 0 - 8.6-12.0 HG2 ARG 144 - HE3 LYS 86 far 0 58 0 - 8.7-17.6 HG2 ARG 140 - HE2 LYS 86 far 0 57 0 - 8.8-12.3 HG3 ARG 144 - HE2 LYS 86 far 0 84 0 - 8.9-18.0 HG2 ARG 124 - HE3 LYS 34 far 0 68 0 - 9.7-15.6 HG2 ARG 124 - HE2 LYS 34 far 0 66 0 - 9.8-16.6 HG2 ARG 140 - HE3 LYS 86 far 0 58 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 576 from aliabs.peaks (1.79, 3.06, 41.80 ppm; 3.18 A): 6 out of 22 assignments used, quality = 1.00: * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 98 98 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 91 91 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 89 89 100 100 2.6-3.0 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 2 44 5 - 4.0-6.5 HB3 MET 68 - HB3 ASP 30 far 0 38 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 63 0 - 5.4-10.2 HB ILE 83 - HE2 LYS 86 far 0 64 0 - 5.7-9.0 HB3 ARG 35 - HE2 LYS 34 far 0 66 0 - 6.3-10.4 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 6.8-12.1 HB ILE 83 - HE3 LYS 86 far 0 65 0 - 6.9-8.9 HG LEU 39 - HB3 ASP 30 far 0 53 0 - 7.2-9.1 HB3 ARG 35 - HE3 LYS 34 far 0 68 0 - 7.3-10.8 HD3 LYS 34 - HB3 ASP 30 far 0 72 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 70 0 - 8.2-14.1 HD3 LYS 36 - HB3 ASP 30 far 0 40 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 79 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 63 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 577 from aliabs.peaks (1.80, 3.06, 41.80 ppm; 3.18 A): 6 out of 19 assignments used, quality = 1.00: * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 98 98 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 93 93 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 92 92 100 100 2.6-3.0 3.0=100 HB3 MET 68 - HB3 ASP 30 far 0 52 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 81 0 - 5.4-10.2 HD3 LYS 36 - HE2 LYS 34 far 0 79 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 72 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 40 0 - 7.2-9.1 HD3 LYS 34 - HB3 ASP 30 far 0 75 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 60 0 - 8.2-14.1 HB2 ARG 141 - HE2 LYS 86 far 0 64 0 - 8.4-11.1 HD3 LYS 36 - HB3 ASP 30 far 0 53 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 61 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 63 0 - 8.9-11.9 HB2 ARG 141 - HE3 LYS 86 far 0 65 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 578 from aliabs.peaks (3.05, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 89 89 - 100 HE2 LYS 86 + HE2 LYS 86 OK 87 87 - 100 HB3 ASP 30 + HB3 ASP 30 OK 60 60 - 100 Reference assignment not found: HE2 LYS 34 - HE3 LYS 34 Peak 579 from aliabs.peaks (3.06, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 92 92 - 100 HE2 LYS 86 + HE2 LYS 86 OK 90 90 - 100 HB3 ASP 30 + HB3 ASP 30 OK 66 66 - 100 Peak 582 from aliabs.peaks (2.07, 2.07, 58.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 35 + HA ARG 35 OK 100 100 - 100 Peak 583 from aliabs.peaks (1.40, 2.07, 58.34 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 39 + HA ARG 35 OK 30 60 50 99 4.5-6.1 3.3/6252=58, 3.2/8100=47...(30) HG2 LYS 36 - HA ARG 35 far 0 100 0 - 6.7-7.8 HB2 LEU 69 - HA ARG 35 far 0 78 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 584 from aliabs.peaks (1.77, 2.07, 58.34 ppm; 4.71 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 99 100 100 100 3.0-3.6 6266/6252=59...(27) HD2 LYS 34 - HA ARG 35 far 3 68 5 - 5.3-8.0 HG LEU 66 - HA ARG 35 far 0 99 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 585 from aliabs.peaks (1.06, 2.07, 58.34 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 QD2 LEU 26 - HA ARG 35 far 6 60 10 - 5.3-7.6 QD2 LEU 116 - HA ARG 35 far 0 78 0 - 6.6-8.4 HB2 LEU 116 - HA ARG 35 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 586 from aliabs.peaks (0.96, 2.07, 58.34 ppm; 6.62 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.0-4.2 3.9=100 HB2 LEU 39 + HA ARG 35 OK 89 89 100 100 4.5-6.3 3.3/6252=96, 3.2/8100=89...(27) QD1 LEU 29 + HA ARG 35 OK 87 92 100 95 3.6-7.2 11472/8100=50...(13) QG2 VAL 63 - HA ARG 35 far 0 98 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 594 from aliabs.peaks (2.07, 1.40, 30.17 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 33 - HB2 ARG 35 far 0 60 0 - 6.3-8.5 HB2 LEU 26 - HB2 ARG 35 far 0 97 0 - 6.9-9.6 HG3 PRO 33 - HB2 ARG 35 far 0 87 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 595 from aliabs.peaks (1.40, 1.40, 30.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 35 + HB2 ARG 35 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 70 70 - 100 HB2 ARG 109 + HB2 ARG 109 OK 33 33 - 100 Peak 596 from aliabs.peaks (1.77, 1.40, 30.17 ppm; 3.95 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 39 + HB2 ARG 35 OK 39 100 40 99 4.4-5.7 ~8111=33, 584/3.0=27...(37) HB2 GLU 81 - HB VAL 82 far 4 42 10 - 4.7-6.3 HD2 LYS 34 - HB2 ARG 35 far 3 68 5 - 4.7-9.1 HB ILE 83 - HB2 ARG 109 far 0 41 0 - 4.9-7.5 HB ILE 83 - HB VAL 82 far 0 80 0 - 4.9-5.2 HG3 ARG 140 - HB2 ARG 109 far 0 21 0 - 7.0-9.8 HG LEU 72 - HB VAL 82 far 0 67 0 - 9.2-10.2 HG LEU 66 - HB2 ARG 35 far 0 99 0 - 9.5-11.1 HB3 MET 59 - HB2 ARG 109 far 0 38 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 597 from aliabs.peaks (1.06, 1.40, 30.17 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 91 + HB VAL 82 OK 77 77 100 100 4.1-6.1 ~11029=99, ~8812=99...(24) QD2 LEU 26 + HB2 ARG 35 OK 36 60 100 61 5.4-7.5 8111/10977=26...(6) QG2 THR 110 + HB2 ARG 109 OK 36 37 100 98 4.7-6.7 7315/4.6=93, ~9279=36...(6) HG13 ILE 91 - HB2 ARG 109 poor 16 40 40 - 7.1-10.0 HG3 LYS 114 - HB2 ARG 109 far 2 42 5 - 7.4-12.3 QD2 LEU 116 - HB2 ARG 35 far 0 78 0 - 7.8-10.3 HB2 LEU 116 - HB2 ARG 109 far 0 42 0 - 8.7-12.2 HB2 LEU 116 - HB VAL 82 far 0 81 0 - 8.7-11.2 QD2 LEU 116 - HB VAL 82 far 0 56 0 - 9.8-10.9 QD2 LEU 116 - HB2 ARG 109 far 0 27 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 598 from aliabs.peaks (0.96, 1.40, 30.17 ppm; 4.95 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB2 ARG 35 OK 73 92 90 89 3.7-6.6 607/1.8=26, 616/2.9=25...(18) QG2 ILE 91 + HB VAL 82 OK 64 64 100 100 5.1-5.6 11026/2.1=74, ~11029=58...(27) HB2 LEU 39 - HB2 ARG 35 far 0 89 0 - 5.9-7.7 QG2 ILE 91 - HB2 ARG 109 far 0 31 0 - 7.1-9.4 QG2 VAL 63 - HB2 ARG 35 far 0 98 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 603 from aliabs.peaks (2.07, 1.77, 30.17 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 26 - HB3 ARG 35 far 0 97 0 - 6.1-9.9 HG2 PRO 33 - HB3 ARG 35 far 0 60 0 - 6.2-9.2 HG3 PRO 33 - HB3 ARG 35 far 0 87 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 604 from aliabs.peaks (1.40, 1.77, 30.17 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 39 - HB3 ARG 35 far 3 60 5 - 4.5-6.8 HG2 LYS 36 - HB3 ARG 35 far 0 100 0 - 5.0-7.9 HB2 LEU 69 - HB3 ARG 35 far 0 78 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 605 from aliabs.peaks (1.77, 1.77, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 35 + HB3 ARG 35 OK 100 100 - 100 Peak 606 from aliabs.peaks (1.06, 1.77, 30.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 26 + HB3 ARG 35 OK 33 60 80 69 5.1-8.6 597/1.8=28, 8111/857=22...(8) QD2 LEU 116 - HB3 ARG 35 far 12 78 15 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 607 from aliabs.peaks (0.96, 1.77, 30.17 ppm; 4.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB3 ARG 35 OK 66 92 85 85 2.2-6.8 616/2.9=24, 598/1.8=24...(16) HB2 LEU 39 + HB3 ARG 35 OK 49 89 55 100 4.6-8.2 ~8111=38, 3.2/857=37...(46) QG2 VAL 63 - HB3 ARG 35 far 0 98 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 612 from aliabs.peaks (2.07, 1.06, 26.26 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 LEU 26 - HG2 ARG 35 far 5 97 5 - 5.2-9.6 HG2 PRO 33 - HG2 ARG 35 far 0 60 0 - 6.7-9.6 HG3 PRO 33 - HG2 ARG 35 far 0 87 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 613 from aliabs.peaks (1.40, 1.06, 26.26 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 36 - HG2 ARG 35 poor 20 100 20 - 4.0-8.8 HB3 LEU 39 - HG2 ARG 35 poor 18 60 30 - 4.7-8.2 HB2 LEU 69 - HG2 ARG 35 far 0 78 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 614 from aliabs.peaks (1.77, 1.06, 26.26 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG2 ARG 35 OK 34 100 35 98 3.6-6.2 2.1/8111=71, 584/3.9=24...(29) HD2 LYS 34 - HG2 ARG 35 far 0 68 0 - 5.0-10.6 HG LEU 66 - HG2 ARG 35 far 0 99 0 - 8.1-11.5 HG LEU 95 - HG2 ARG 35 far 0 98 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 615 from aliabs.peaks (1.06, 1.06, 26.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 35 + HG2 ARG 35 OK 100 100 - 100 Peak 616 from aliabs.peaks (0.96, 1.06, 26.26 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + HG2 ARG 35 OK 37 92 60 68 3.0-6.2 11472/8111=12...(17) HB2 LEU 39 - HG2 ARG 35 far 0 89 0 - 5.1-8.6 QG2 VAL 63 - HG2 ARG 35 far 0 98 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 621 from aliabs.peaks (2.07, 0.96, 26.26 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.0-4.2 3.9=100 HB2 LEU 26 + HG3 ARG 35 OK 30 97 50 63 5.4-10.5 ~597=23, ~606=21...(7) HG2 PRO 33 - HG3 ARG 35 poor 18 60 30 - 6.1-9.7 HG3 PRO 33 - HG3 ARG 35 poor 8 87 25 36 7.1-10.6 10809/6188=14, ~10992=13...(4) Violated in 0 structures by 0.00 A. Peak 622 from aliabs.peaks (1.40, 0.96, 26.26 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 39 + HG3 ARG 35 OK 54 60 90 100 3.6-8.3 ~8111=88, ~8111=46...(33) HG2 LYS 36 + HG3 ARG 35 OK 52 100 55 94 4.9-8.7 4.6/6199=62, ~10728=49...(9) HB2 LEU 69 - HG3 ARG 35 far 0 78 0 - 8.5-13.1 HG LEU 116 - HG3 ARG 35 far 0 100 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 623 from aliabs.peaks (1.77, 0.96, 26.26 ppm; 6.20 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG3 ARG 35 OK 100 100 100 100 2.7-6.3 ~8111=91, ~8111=47...(30) HD2 LYS 34 - HG3 ARG 35 poor 14 68 20 - 4.4-10.2 HG LEU 66 - HG3 ARG 35 far 5 99 5 - 7.0-12.2 HG LEU 95 - HG3 ARG 35 far 0 98 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 624 from aliabs.peaks (1.06, 0.96, 26.26 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 - HG3 ARG 35 far 6 60 10 - 3.6-8.2 QD2 LEU 116 - HG3 ARG 35 far 0 78 0 - 6.5-10.8 Violated in 0 structures by 0.00 A. Peak 625 from aliabs.peaks (0.96, 0.96, 26.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 35 + HG3 ARG 35 OK 100 100 - 100 Peak 647 from aliabs.peaks (7.19, 3.86, 59.44 ppm; 6.17 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HA LYS 36 OK 100 100 100 100 2.8-2.9 2.8=100 QD TYR 27 + HA LYS 36 OK 100 100 100 100 2.6-5.6 2.2/11205=98...(33) H GLU 37 + HA LYS 36 OK 65 65 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 648 from aliabs.peaks (3.86, 3.86, 59.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HA LYS 36 OK 100 100 - 100 Peak 649 from aliabs.peaks (1.87, 3.86, 59.44 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HA LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 28 - HA LYS 36 far 0 89 0 - 7.6-12.1 HB3 LYS 24 - HA LYS 36 far 0 76 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 650 from aliabs.peaks (2.10, 3.86, 59.44 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LEU 26 - HA LYS 36 far 0 83 0 - 5.7-7.7 HG2 PRO 33 - HA LYS 36 far 0 100 0 - 9.0-9.8 HG3 PRO 33 - HA LYS 36 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 651 from aliabs.peaks (1.40, 3.86, 59.44 ppm; 4.53 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.7-4.2 3.8=100 HB3 LEU 39 + HA LYS 36 OK 67 68 100 99 2.6-4.8 3.2/8104=65, 3.3/6253=58...(18) HB2 ARG 35 + HA LYS 36 OK 50 100 50 100 3.9-5.7 6185/11235=57, ~6197=53...(21) Violated in 0 structures by 0.00 A. Peak 652 from aliabs.peaks (1.58, 3.86, 59.44 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.9-3.6 3.8=100 HB2 LEU 66 - HA LYS 36 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 653 from aliabs.peaks (1.73, 3.86, 59.44 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.9-4.4 1.8/654=87, 707/3.0=80...(30) HG LEU 66 - HA LYS 36 far 0 60 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 654 from aliabs.peaks (1.82, 3.86, 59.44 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 4.1-4.5 717=83, 1.8/653=83...(29) HD2 LYS 34 - HA LYS 36 far 0 63 0 - 8.2-10.8 HB2 LYS 24 - HA LYS 36 far 0 99 0 - 8.2-12.0 HD3 LYS 34 - HA LYS 36 far 0 81 0 - 9.8-11.1 Violated in 17 structures by 0.13 A. Peak 655 from aliabs.peaks (3.02, 3.86, 59.44 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.5-6.3 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.7-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 91 100 95 96 5.8-8.3 4.4/9804=64...(12) Violated in 0 structures by 0.00 A. Peak 656 from aliabs.peaks (3.02, 3.86, 59.44 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.7-6.3 6.4=100 HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 5.5-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 91 100 95 96 5.8-8.3 4.4/9804=64...(12) Violated in 0 structures by 0.00 A. Peak 657 from aliabs.peaks (7.21, 3.86, 59.44 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HA LYS 36 OK 100 100 100 100 3.5-3.5 3.6=100 H LYS 36 + HA LYS 36 OK 65 65 100 100 2.8-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 659 from aliabs.peaks (0.98, 3.86, 59.44 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HA LYS 36 OK 100 100 100 100 2.5-4.7 3.2/8104=99, 3.3/6253=97...(15) HG3 ARG 35 + HA LYS 36 OK 89 89 100 100 2.9-6.4 4.5/11235=88, ~6197=81...(23) QD1 LEU 29 + HA LYS 36 OK 87 100 95 91 5.4-7.8 11472/8104=69...(10) QG2 VAL 63 - HA LYS 36 far 0 68 0 - 8.8-10.0 QD1 LEU 116 - HA LYS 36 far 0 68 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 660 from aliabs.peaks (1.38, 3.86, 59.44 ppm; 5.26 A): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 39 + HA LYS 36 OK 100 100 100 100 2.6-4.8 3.2/8104=81, 3.3/6253=75...(19) HG2 LYS 36 + HA LYS 36 OK 68 68 100 100 3.7-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 60 60 100 100 3.9-5.7 3.6/11235=71, ~6197=68...(21) Violated in 0 structures by 0.00 A. Peak 662 from aliabs.peaks (3.86, 1.87, 32.12 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 72 - HB3 LYS 76 far 0 47 0 - 5.4-6.2 HA LEU 72 - HB3 LYS 93 far 0 71 0 - 8.7-10.1 HB2 SER 127 - HB3 LYS 76 far 0 39 0 - 8.7-11.9 HB2 SER 100 - HB3 LYS 93 far 0 39 0 - 9.4-14.8 HD2 PRO 118 - HB3 LYS 48 far 0 95 0 - 9.6-12.9 HA ALA 104 - HB3 LYS 93 far 0 63 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 663 from aliabs.peaks (1.87, 1.87, 32.12 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB2 LYS 36 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 96 96 - 100 HB2 LYS 48 + HB2 LYS 48 OK 91 91 - 100 HB3 LYS 93 + HB3 LYS 93 OK 60 60 - 100 HB3 LYS 76 + HB3 LYS 76 OK 39 39 - 100 Peak 664 from aliabs.peaks (2.10, 1.87, 32.12 ppm; 3.19 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 - HB2 LYS 48 far 0 74 0 - 5.1-9.1 HB2 GLU 75 - HB3 LYS 76 far 0 24 0 - 5.7-6.7 HD2 ARG 49 - HB3 LYS 48 far 0 78 0 - 5.8-8.9 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 6.0-6.7 HG2 PRO 33 - HB2 LYS 36 far 0 100 0 - 6.5-9.8 HG3 PRO 33 - HB2 LYS 36 far 0 95 0 - 6.8-10.5 HB2 LEU 26 - HB2 LYS 36 far 0 83 0 - 7.1-9.6 HG2 PRO 118 - HB3 LYS 48 far 0 95 0 - 8.5-11.2 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 8.9-11.4 HG2 GLU 122 - HB3 LYS 48 far 0 93 0 - 9.4-12.1 HG2 GLU 122 - HB2 LYS 48 far 0 89 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 665 from aliabs.peaks (1.40, 1.87, 32.12 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 2.6-3.0 2.9=100 HG2 ARG 49 - HB3 LYS 48 far 14 95 15 - 4.3-7.2 HB2 ARG 35 - HB2 LYS 36 far 5 100 5 - 4.3-7.3 HB VAL 82 - HB3 LYS 76 far 2 44 5 - 4.4-5.9 HG2 ARG 49 - HB2 LYS 48 far 0 91 0 - 4.5-7.3 HB3 LEU 39 - HB2 LYS 36 far 0 68 0 - 4.9-7.7 HG2 LYS 86 - HB3 LYS 76 far 0 43 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 666 from aliabs.peaks (1.58, 1.87, 32.12 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.7-3.0 3.0=100 HD3 LYS 85 - HB3 LYS 76 far 5 45 10 - 3.6-8.2 HD2 LYS 85 - HB3 LYS 76 far 2 38 5 - 3.8-8.5 HB2 LEU 97 - HB3 LYS 93 far 0 50 0 - 6.7-9.7 HB2 LEU 126 - HB3 LYS 76 far 0 40 0 - 7.7-10.1 HB2 LEU 79 - HB3 LYS 76 far 0 43 0 - 7.9-9.1 HG LEU 108 - HB3 LYS 93 far 0 46 0 - 9.6-10.6 HG3 ARG 109 - HB3 LYS 76 far 0 48 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 667 from aliabs.peaks (1.73, 1.87, 32.12 ppm; 3.98 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.1-3.4 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 44 44 100 100 2.0-3.6 3.4=100 HB3 GLU 81 + HB3 LYS 76 OK 28 48 90 66 3.4-5.7 11010/8801=32...(5) HB2 GLU 81 - HB3 LYS 76 poor 14 47 55 55 4.2-6.5 8783/8801=23...(5) HG3 ARG 89 - HB3 LYS 93 lone 5 71 70 11 3.8-7.6 9022/9023=10 HB2 ARG 49 - HB3 LYS 48 far 0 93 0 - 5.6-7.2 HB2 ARG 49 - HB2 LYS 48 far 0 88 0 - 5.6-7.0 HB2 LYS 85 - HB3 LYS 76 far 0 42 0 - 5.7-7.8 HG LEU 95 - HB3 LYS 93 far 0 41 0 - 6.0-8.8 HB3 LEU 95 - HB3 LYS 93 far 0 37 0 - 6.3-8.8 HG3 ARG 89 - HB3 LYS 76 far 0 47 0 - 8.2-12.5 Violated in 0 structures by 0.00 A. Peak 669 from aliabs.peaks (3.02, 1.87, 32.12 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.5-5.2 4.8=100 HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.9-5.2 4.8=100 HB2 PHE 67 - HB2 LYS 36 far 0 100 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 670 from aliabs.peaks (3.02, 1.87, 32.12 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HE2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.5-5.2 4.8=100 * HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.9-5.2 4.8=100 HA VAL 82 + HB3 LYS 76 OK 22 22 100 100 3.3-4.7 3.2/8801=100, ~8655=90...(25) HB2 PHE 67 - HB2 LYS 36 far 0 100 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 673 from aliabs.peaks (3.86, 2.10, 32.12 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.5 3.0=100 HA GLN 133 - HB2 PRO 129 far 0 61 0 - 7.3-8.3 HB2 SER 127 - HB2 PRO 129 far 0 65 0 - 8.0-9.9 HD2 PRO 118 - HB2 PRO 129 far 0 77 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 674 from aliabs.peaks (1.87, 2.10, 32.12 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HB3 LYS 36 far 0 89 0 - 6.2-11.4 HB3 LYS 24 - HB3 LYS 36 far 0 76 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 675 from aliabs.peaks (2.10, 2.10, 32.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 36 + HB3 LYS 36 OK 100 100 - 100 HB2 PRO 129 + HB2 PRO 129 OK 68 68 - 100 Peak 676 from aliabs.peaks (1.40, 2.10, 32.12 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 ARG 35 + HB3 LYS 36 OK 40 100 45 89 3.9-6.5 4.3/6204=53...(14) HB3 LEU 39 - HB3 LYS 36 far 0 68 0 - 5.0-7.0 HG LEU 132 - HB2 PRO 129 far 0 48 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 677 from aliabs.peaks (1.58, 2.10, 32.12 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 79 - HB2 PRO 129 far 0 70 0 - 9.4-11.6 HB2 LEU 66 - HB3 LYS 36 far 0 100 0 - 9.6-10.7 HB2 LEU 126 - HB2 PRO 129 far 0 66 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 678 from aliabs.peaks (1.73, 2.10, 32.12 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.0-4.0 3.6=100 Violated in 4 structures by 0.02 A. Peak 679 from aliabs.peaks (1.82, 2.10, 32.12 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.1-4.1 3.6=100 HB2 LYS 24 - HB3 LYS 36 far 0 99 0 - 7.7-11.4 HD2 LYS 34 - HB3 LYS 36 far 0 63 0 - 7.9-11.0 HB VAL 80 - HB2 PRO 129 far 0 75 0 - 9.4-10.4 HD3 LYS 34 - HB3 LYS 36 far 0 81 0 - 9.4-11.1 Violated in 7 structures by 0.10 A. Peak 680 from aliabs.peaks (3.02, 2.10, 32.12 ppm; 5.85 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 46 46 100 100 5.4-5.9 ~9526=76, ~10274=75...(39) HB2 PHE 67 - HB3 LYS 36 far 0 100 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 681 from aliabs.peaks (3.02, 2.10, 32.12 ppm; 5.86 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=100 HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 48 48 100 100 5.4-5.9 ~9526=76, ~10274=75...(39) HB2 PHE 67 - HB3 LYS 36 far 0 100 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 684 from aliabs.peaks (3.86, 1.40, 25.32 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.7-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 685 from aliabs.peaks (1.87, 1.40, 25.32 ppm; 4.02 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-2.6 3.0=100 HB3 LYS 85 - HG2 LYS 86 far 5 52 10 - 4.3-7.2 HB3 GLU 28 - HG2 LYS 36 far 0 89 0 - 7.5-13.7 HB3 ARG 89 - HG2 LYS 86 far 0 33 0 - 7.5-10.6 HB3 LYS 24 - HG2 LYS 36 far 0 76 0 - 8.8-12.8 HB3 ARG 141 - HG2 LYS 86 far 0 48 0 - 9.6-12.3 HB3 LYS 76 - HG2 LYS 86 far 0 45 0 - 9.7-12.0 HB2 ARG 144 - HG2 LYS 86 far 0 55 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 686 from aliabs.peaks (2.10, 1.40, 25.32 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.7-9.1 HG3 PRO 33 - HG2 LYS 36 far 0 95 0 - 6.8-9.4 HB3 GLU 142 - HG2 LYS 86 far 0 55 0 - 7.0-11.0 HB2 LEU 26 - HG2 LYS 36 far 0 83 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 687 from aliabs.peaks (1.40, 1.40, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 36 + HG2 LYS 36 OK 100 100 - 100 HG2 LYS 86 + HG2 LYS 86 OK 49 49 - 100 Peak 688 from aliabs.peaks (1.58, 1.40, 25.32 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 85 - HG2 LYS 86 far 0 52 0 - 6.6-9.9 HD2 LYS 85 - HG2 LYS 86 far 0 44 0 - 7.2-10.0 HG3 ARG 109 - HG2 LYS 86 far 0 55 0 - 8.3-12.2 HG2 ARG 109 - HG2 LYS 86 far 0 38 0 - 8.8-12.8 HG2 ARG 144 - HG2 LYS 86 far 0 41 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 689 from aliabs.peaks (1.73, 1.40, 25.32 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HD2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LYS 85 - HG2 LYS 86 far 5 48 10 - 4.8-6.8 HG3 ARG 89 - HG2 LYS 86 far 0 53 0 - 7.3-11.9 HB3 ARG 144 - HG2 LYS 86 far 0 56 0 - 9.6-17.8 HB3 ARG 109 - HG2 LYS 86 far 0 51 0 - 9.6-12.4 HG3 ARG 140 - HG2 LYS 86 far 0 53 0 - 9.8-13.0 HB3 GLU 81 - HG2 LYS 86 far 0 55 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 690 from aliabs.peaks (1.82, 1.40, 25.32 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.6-3.0 2.9=100 HD3 LYS 86 + HG2 LYS 86 OK 38 38 100 100 2.4-3.0 3.0=100 HD2 LYS 34 - HG2 LYS 36 far 0 63 0 - 7.1-11.2 HD3 LYS 34 - HG2 LYS 36 far 0 81 0 - 8.3-11.6 HB2 LYS 24 - HG2 LYS 36 far 0 99 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 691 from aliabs.peaks (3.02, 1.40, 25.32 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=100 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 692 from aliabs.peaks (3.02, 1.40, 25.32 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=100 HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=100 HA VAL 82 - HG2 LYS 86 far 0 25 0 - 6.7-8.5 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 694 from aliabs.peaks (7.19, 1.58, 25.32 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.6-4.3 4.6=100 QD TYR 27 + HG3 LYS 36 OK 100 100 100 100 3.0-6.6 2.2/9779=100, ~10777=82...(30) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 1.9-3.8 3.9/6206=98, 4.4/9800=84...(20) Violated in 0 structures by 0.00 A. Peak 695 from aliabs.peaks (3.86, 1.58, 25.32 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.9-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from aliabs.peaks (1.87, 1.58, 25.32 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 0 89 0 - 8.2-13.5 HB3 LYS 24 - HG3 LYS 36 far 0 76 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 697 from aliabs.peaks (2.10, 1.58, 25.32 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 33 - HG3 LYS 36 far 0 100 0 - 5.9-9.5 HG3 PRO 33 - HG3 LYS 36 far 0 95 0 - 6.4-10.0 HB2 LEU 26 - HG3 LYS 36 far 0 83 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 698 from aliabs.peaks (1.40, 1.58, 25.32 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HG3 LYS 36 far 5 100 5 - 3.8-8.2 HB3 LEU 39 - HG3 LYS 36 far 0 68 0 - 5.1-8.1 Violated in 0 structures by 0.00 A. Peak 699 from aliabs.peaks (1.58, 1.58, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HG3 LYS 36 OK 100 100 - 100 Peak 700 from aliabs.peaks (1.73, 1.58, 25.32 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 701 from aliabs.peaks (1.82, 1.58, 25.32 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 63 0 - 5.7-11.1 HD3 LYS 34 - HG3 LYS 36 far 0 81 0 - 7.1-11.1 Violated in 0 structures by 0.00 A. Peak 702 from aliabs.peaks (3.02, 1.58, 25.32 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 0 100 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 703 from aliabs.peaks (3.02, 1.58, 25.32 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 0 100 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 704 from aliabs.peaks (7.21, 1.58, 25.32 ppm; 6.27 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HG3 LYS 36 OK 100 100 100 100 1.9-3.8 6221=100, 6218/3.0=100...(20) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 1.6-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 705 from aliabs.peaks (7.19, 1.73, 28.90 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-4.2 5.6=100 QD TYR 27 + HD2 LYS 36 OK 100 100 100 100 3.0-7.1 ~11490=84, ~9779=84...(20) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 1.9-4.3 3.6/653=99, 3.9/6207=98...(15) Violated in 0 structures by 0.00 A. Peak 706 from aliabs.peaks (3.86, 1.73, 28.90 ppm; 5.90 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 3.9-4.4 5.3=100 HB2 SER 127 - HB2 GLU 81 poor 18 79 85 27 4.7-7.3 10265/8784=26 HB2 SER 127 - HB3 GLU 81 poor 7 81 40 23 6.0-8.6 10265/8784=22 HA LEU 72 - HB3 GLU 81 far 0 93 0 - 9.1-11.5 HA LEU 72 - HB2 GLU 81 far 0 90 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 707 from aliabs.peaks (1.87, 1.73, 28.90 ppm; 3.36 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.1-3.4 667=87, 3.0/710=60...(26) HB3 LYS 76 + HB3 GLU 81 OK 20 81 45 56 3.4-5.7 8801/11010=23, 2595=15...(7) HB3 LYS 76 - HB2 GLU 81 far 4 79 5 - 4.2-6.5 HB3 LEU 126 - HB2 GLU 81 far 0 82 0 - 4.7-6.8 HB3 LYS 85 - HB3 GLU 81 far 0 91 0 - 4.9-7.8 HB3 LEU 126 - HB3 GLU 81 far 0 85 0 - 5.4-8.2 HB3 LYS 85 - HB2 GLU 81 far 0 88 0 - 6.6-8.2 HB3 GLU 28 - HD2 LYS 36 far 0 89 0 - 6.8-12.8 HB3 LYS 24 - HD2 LYS 36 far 0 76 0 - 7.3-14.1 Violated in 0 structures by 0.00 A. Peak 708 from aliabs.peaks (2.10, 1.73, 28.90 ppm; 3.91 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.0-4.0 3.6=100 HG2 PRO 33 - HD2 LYS 36 far 0 100 0 - 6.4-8.6 HG3 PRO 33 - HD2 LYS 36 far 0 95 0 - 7.1-9.1 HB VAL 73 - HB2 GLU 81 far 0 73 0 - 7.2-9.9 HB2 GLU 131 - HB2 GLU 81 far 0 80 0 - 7.3-10.2 HB VAL 73 - HB3 GLU 81 far 0 76 0 - 7.7-10.2 HB2 LEU 26 - HD2 LYS 36 far 0 83 0 - 8.3-11.6 HB2 GLU 131 - HB3 GLU 81 far 0 83 0 - 8.4-10.7 HB2 GLU 75 - HB3 GLU 81 far 0 55 0 - 9.0-11.2 HB2 GLU 75 - HB2 GLU 81 far 0 52 0 - 9.2-11.3 Violated in 4 structures by 0.01 A. Peak 709 from aliabs.peaks (1.40, 1.73, 28.90 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 ARG 35 - HD2 LYS 36 far 15 100 15 - 3.9-8.4 HB VAL 82 - HB3 GLU 81 far 0 89 0 - 4.6-6.3 HB VAL 82 - HB2 GLU 81 far 0 86 0 - 4.7-6.3 HB3 LEU 39 - HD2 LYS 36 far 0 68 0 - 5.9-8.3 HG2 LYS 86 - HB3 GLU 81 far 0 87 0 - 9.8-12.0 HB2 ARG 109 - HB3 GLU 81 far 0 86 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 710 from aliabs.peaks (1.58, 1.73, 28.90 ppm; 3.24 A): 3 out of 13 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HB3 GLU 81 OK 23 80 30 95 3.5-6.8 3.0/2617=16, ~8779=16...(29) HD3 LYS 85 + HB3 GLU 81 OK 21 91 25 95 2.7-6.4 3.0/2617=16, ~8779=16...(28) HD3 LYS 85 - HB2 GLU 81 far 0 88 0 - 4.4-7.1 HD2 LYS 85 - HB2 GLU 81 far 0 77 0 - 4.7-7.0 HB2 LEU 126 - HB3 GLU 81 far 0 83 0 - 4.7-9.5 HB2 LEU 126 - HB2 GLU 81 far 0 80 0 - 5.0-8.1 HB2 LEU 79 - HB2 GLU 81 far 0 85 0 - 6.2-8.3 HB2 LEU 79 - HB3 GLU 81 far 0 87 0 - 6.9-9.1 HG3 ARG 109 - HB3 GLU 81 far 0 93 0 - 9.1-12.6 HG2 ARG 109 - HB2 GLU 81 far 0 69 0 - 9.8-12.1 HG3 ARG 109 - HB2 GLU 81 far 0 91 0 - 9.8-13.7 HG2 ARG 109 - HB3 GLU 81 far 0 72 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 711 from aliabs.peaks (1.73, 1.73, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HD2 LYS 36 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 90 90 - 100 Peak 712 from aliabs.peaks (1.82, 1.73, 28.90 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HD3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB2 GLU 81 far 0 90 0 - 4.0-4.9 HB VAL 80 - HB3 GLU 81 far 0 92 0 - 4.6-5.9 HD2 LYS 34 - HD2 LYS 36 far 0 63 0 - 6.6-9.9 HD3 LYS 34 - HD2 LYS 36 far 0 81 0 - 7.7-10.6 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 8.1-12.1 HB2 LYS 24 - HD2 LYS 36 far 0 99 0 - 8.7-14.9 HB2 ARG 124 - HB3 GLU 81 far 0 90 0 - 9.1-13.1 HD3 LYS 86 - HB2 GLU 81 far 0 69 0 - 9.3-12.4 HB2 ARG 124 - HB2 GLU 81 far 0 87 0 - 9.6-11.9 HB3 LEU 72 - HB3 GLU 81 far 0 86 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 713 from aliabs.peaks (3.02, 1.73, 28.90 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 714 from aliabs.peaks (3.02, 1.73, 28.90 ppm; 4.03 A): 4 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 82 + HB3 GLU 81 OK 50 50 100 100 3.7-4.8 3.2/11010=35...(27) HA VAL 82 + HB2 GLU 81 OK 24 48 50 100 4.3-5.6 2.9/6889=35, ~2437=29...(26) HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 715 from aliabs.peaks (7.21, 1.73, 28.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HD2 LYS 36 OK 100 100 100 100 1.9-4.3 6222=100, 6223/1.8=100...(16) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 2.3-4.2 5.6=100 Violated in 0 structures by 0.00 A. Peak 717 from aliabs.peaks (3.86, 1.82, 28.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HD3 LYS 36 OK 100 100 100 100 4.1-4.5 5.3=100 Violated in 0 structures by 0.00 A. Peak 718 from aliabs.peaks (1.87, 1.82, 28.90 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.1-4.1 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 0 89 0 - 8.5-12.7 HB3 LYS 24 - HD3 LYS 36 far 0 76 0 - 8.9-13.8 Violated in 9 structures by 0.03 A. Peak 719 from aliabs.peaks (2.10, 1.82, 28.90 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.1-4.1 3.6=100 HG2 PRO 33 - HD3 LYS 36 far 0 100 0 - 5.4-7.9 HG3 PRO 33 - HD3 LYS 36 far 0 95 0 - 6.0-8.5 HB2 LEU 26 - HD3 LYS 36 far 0 83 0 - 9.4-11.9 Violated in 7 structures by 0.12 A. Peak 720 from aliabs.peaks (1.40, 1.82, 28.90 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 ARG 35 - HD3 LYS 36 far 15 100 15 - 3.6-8.0 HB3 LEU 39 - HD3 LYS 36 far 0 68 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 721 from aliabs.peaks (1.58, 1.82, 28.90 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 722 from aliabs.peaks (1.73, 1.82, 28.90 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 723 from aliabs.peaks (1.82, 1.82, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 36 + HD3 LYS 36 OK 100 100 - 100 Peak 724 from aliabs.peaks (3.02, 1.82, 28.90 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 67 - HD3 LYS 36 far 0 100 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 725 from aliabs.peaks (3.02, 1.82, 28.90 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 67 - HD3 LYS 36 far 0 100 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 728 from aliabs.peaks (3.86, 3.02, 42.13 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.30: * HA LYS 36 + HE2 LYS 36 OK 30 100 30 100 5.5-6.3 653/3.0=82, 654/3.0=80...(29) HA LYS 36 - HE3 LYS 36 far 15 100 15 - 5.7-6.3 Violated in 20 structures by 1.00 A. Peak 730 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 4.70 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=97, 719/3.0=85...(30) HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=97, 719/3.0=85...(32) HG2 PRO 33 + HE2 LYS 36 OK 34 100 40 85 5.0-9.5 3.8/10615=27...(14) HG3 PRO 33 + HE2 LYS 36 OK 32 95 40 85 5.2-9.7 3.8/10615=27...(14) HG2 PRO 33 - HE3 LYS 36 far 10 100 10 - 5.0-8.1 HG3 PRO 33 - HE3 LYS 36 far 9 94 10 - 5.4-8.2 Violated in 0 structures by 0.00 A. Peak 731 from aliabs.peaks (1.40, 3.02, 42.13 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=89, ~710=41...(25) HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=89, ~710=41...(25) HB2 ARG 35 - HE3 LYS 36 far 0 100 0 - 5.8-10.2 HB2 ARG 35 - HE2 LYS 36 far 0 100 0 - 5.9-10.3 HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 7.8-10.5 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 732 from aliabs.peaks (1.58, 3.02, 42.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=90, 710/3.0=72...(22) HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=90, 710/3.0=72...(22) Violated in 0 structures by 0.00 A. Peak 733 from aliabs.peaks (1.73, 3.02, 42.13 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 734 from aliabs.peaks (1.82, 3.02, 42.13 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 63 0 - 6.7-10.3 HD2 LYS 34 - HE2 LYS 36 far 0 63 0 - 7.1-11.5 HD3 LYS 34 - HE3 LYS 36 far 0 80 0 - 7.5-10.9 HD3 LYS 34 - HE2 LYS 36 far 0 81 0 - 7.9-11.9 HB2 LYS 24 - HE2 LYS 36 far 0 99 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 735 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Peak 736 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Reference assignment not found: HE3 LYS 36 - HE2 LYS 36 Peak 739 from aliabs.peaks (3.86, 3.02, 42.13 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.30: HA LYS 36 + HE2 LYS 36 OK 30 100 30 100 5.5-6.3 653/3.0=82, 654/3.0=80...(29) ! HA LYS 36 - HE3 LYS 36 far 15 100 15 - 5.7-6.3 Violated in 20 structures by 1.00 A. Peak 741 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 4.70 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.6-5.4 4.8=97, 719/3.0=85...(32) HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.6-4.6 4.8=97, 719/3.0=85...(30) HG2 PRO 33 + HE2 LYS 36 OK 34 100 40 85 5.0-9.5 3.8/10615=27...(14) HG3 PRO 33 + HE2 LYS 36 OK 32 94 40 85 5.2-9.7 3.8/10615=27...(14) HG2 PRO 33 - HE3 LYS 36 far 10 100 10 - 5.0-8.1 HG3 PRO 33 - HE3 LYS 36 far 9 95 10 - 5.4-8.2 Violated in 0 structures by 0.00 A. Peak 742 from aliabs.peaks (1.40, 3.02, 42.13 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.3 3.9=86, ~710=39...(25) * HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=86, ~710=39...(25) HB2 ARG 35 - HE3 LYS 36 far 0 100 0 - 5.8-10.2 HB2 ARG 35 - HE2 LYS 36 far 0 100 0 - 5.9-10.3 HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 7.8-10.5 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 743 from aliabs.peaks (1.58, 3.02, 42.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.7-3.9 3.9=90, 710/3.0=72...(22) * HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.9-4.0 3.9=90, 710/3.0=72...(22) Violated in 0 structures by 0.00 A. Peak 744 from aliabs.peaks (1.73, 3.02, 42.13 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 745 from aliabs.peaks (1.82, 3.02, 42.13 ppm; 3.61 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 63 0 - 6.7-10.3 HD2 LYS 34 - HE2 LYS 36 far 0 63 0 - 7.1-11.5 HD3 LYS 34 - HE3 LYS 36 far 0 81 0 - 7.5-10.9 HD3 LYS 34 - HE2 LYS 36 far 0 80 0 - 7.9-11.9 HB2 LYS 24 - HE2 LYS 36 far 0 99 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 746 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Reference assignment not found: HE2 LYS 36 - HE3 LYS 36 Peak 747 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Peak 750 from aliabs.peaks (4.03, 4.03, 58.63 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HA GLU 37 OK 100 100 - 100 HA GLU 81 + HA GLU 81 OK 91 91 - 100 HA GLU 122 + HA GLU 122 OK 58 58 - 100 HA LEU 69 + HA LEU 69 OK 33 33 - 100 Peak 751 from aliabs.peaks (2.03, 4.03, 58.63 ppm; 3.34 A): 3 out of 10 assignments used, quality = 1.00: * HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLU 122 + HA GLU 122 OK 58 59 100 98 2.1-3.6 3.9=64, 1.8/4061=46...(14) QE MET 59 - HA LEU 69 far 0 33 0 - 6.3-9.0 HB3 LYS 34 - HA GLU 37 far 0 100 0 - 6.7-7.8 HB2 PRO 33 - HA GLU 37 far 0 95 0 - 7.4-9.3 HB2 GLU 90 - HA LEU 69 far 0 41 0 - 7.9-9.1 HB3 GLU 90 - HA LEU 69 far 0 28 0 - 8.5-9.7 QE MET 113 - HA GLU 81 far 0 66 0 - 8.8-11.2 QE MET 113 - HA LEU 69 far 0 28 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 752 from aliabs.peaks (2.02, 4.03, 58.63 ppm; 3.35 A): 3 out of 10 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 122 + HA GLU 122 OK 61 62 100 98 2.1-3.6 3.9=64, 1.8/4061=46...(14) QE MET 59 - HA LEU 69 far 0 35 0 - 6.3-9.0 HB3 LYS 34 - HA GLU 37 far 0 99 0 - 6.7-7.8 HB2 PRO 33 - HA GLU 37 far 0 92 0 - 7.4-9.3 HB2 GLU 90 - HA LEU 69 far 0 42 0 - 7.9-9.1 HB3 GLU 90 - HA LEU 69 far 0 31 0 - 8.5-9.7 QE MET 113 - HA GLU 81 far 0 70 0 - 8.8-11.2 QE MET 113 - HA LEU 69 far 0 31 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 753 from aliabs.peaks (2.24, 4.03, 58.63 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-3.7 774=100, 1.8/781=72...(13) HG3 PRO 129 - HA GLU 122 far 0 37 0 - 9.1-11.4 HG2 MET 113 - HA LEU 69 far 0 36 0 - 9.6-13.7 Violated in 5 structures by 0.03 A. Peak 754 from aliabs.peaks (2.38, 4.03, 58.63 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.2-3.8 781=100, 1.8/774=80...(13) HB ILE 91 - HA LEU 69 poor 7 27 25 - 4.1-5.2 HG2 MET 59 - HA LEU 69 far 0 36 0 - 8.3-12.0 HG3 MET 59 - HA LEU 69 far 0 33 0 - 8.3-12.4 HG2 MET 46 - HA GLU 122 far 0 54 0 - 9.9-14.8 Violated in 9 structures by 0.11 A. Peak 755 from aliabs.peaks (7.87, 4.03, 58.63 ppm; 5.58 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 38 + HA GLU 37 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 83 + HA GLU 81 OK 52 52 100 100 4.1-4.6 3.2/6919=93, 3.4/2437=85...(15) H TYR 119 - HA GLU 122 far 0 52 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 756 from aliabs.peaks (8.57, 4.03, 58.63 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 40 + HA GLU 37 OK 100 100 100 100 3.7-4.2 3.3/883=93, 6250/3.6=92...(14) H LEU 72 + HA LEU 69 OK 30 30 100 100 3.7-4.0 9876/4.1=92, 3.0/6753=79...(16) H MET 46 - HA GLU 122 far 0 35 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 757 from aliabs.peaks (2.83, 4.03, 58.63 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: * HB2 ASP 40 + HA GLU 37 OK 98 100 100 98 3.8-4.5 1.8/883=61, 877=55...(10) HB3 ASP 41 + HA GLU 37 OK 35 63 95 59 4.6-5.5 3.8/6289=46, 903/4.9=15...(5) HB2 ASN 128 - HA GLU 81 far 0 63 0 - 9.6-12.9 HB2 ASN 128 - HA GLU 122 far 0 44 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 758 from aliabs.peaks (2.75, 4.03, 58.63 ppm; 4.05 A): 3 out of 13 assignments used, quality = 0.98: * HB3 ASP 40 + HA GLU 37 OK 95 100 100 95 2.7-3.5 883=48, 1.8/877=35...(10) HB2 ASN 84 + HA GLU 81 OK 49 49 100 99 2.3-4.1 1.8/2561=73, 4.0/6919=50...(11) HB2 ASP 41 + HA GLU 37 OK 24 85 55 52 3.8-6.1 3.8/6289=36, 796/4.9=16...(4) HB3 TYR 70 - HA LEU 69 far 0 25 0 - 5.6-5.9 HB2 PHE 38 - HA GLU 37 far 0 95 0 - 5.6-6.4 HE2 LYS 76 - HA LEU 69 far 0 43 0 - 6.7-10.5 HB3 TYR 119 - HA GLU 122 far 0 35 0 - 6.8-8.1 HB3 GLU 120 - HA GLU 122 far 0 35 0 - 7.0-8.4 HE3 LYS 76 - HA LEU 69 far 0 41 0 - 8.1-11.0 HE3 LYS 76 - HA GLU 81 far 0 88 0 - 8.4-11.5 HB2 ASN 96 - HA LEU 69 far 0 41 0 - 9.3-11.7 HE2 LYS 76 - HA GLU 81 far 0 91 0 - 9.5-12.0 HB3 MET 46 - HA GLU 122 far 0 33 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 760 from aliabs.peaks (4.03, 2.03, 30.10 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HD2 PRO 33 - HB2 GLU 37 far 0 65 0 - 7.2-8.2 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 761 from aliabs.peaks (2.03, 2.03, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Peak 762 from aliabs.peaks (2.02, 2.03, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Reference assignment not found: HB3 GLU 37 - HB2 GLU 37 Peak 763 from aliabs.peaks (2.24, 2.03, 30.10 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 764 from aliabs.peaks (2.38, 2.03, 30.10 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 765 from aliabs.peaks (7.87, 2.03, 30.10 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB2 GLU 37 OK 100 100 100 100 2.4-3.9 4.6=100 H PHE 38 + HB3 GLU 37 OK 100 100 100 100 2.8-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 767 from aliabs.peaks (4.03, 2.02, 30.10 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 PRO 33 - HB2 GLU 37 far 0 65 0 - 7.2-8.2 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 768 from aliabs.peaks (2.03, 2.02, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Reference assignment not found: HB2 GLU 37 - HB3 GLU 37 Peak 769 from aliabs.peaks (2.02, 2.02, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Peak 770 from aliabs.peaks (2.24, 2.02, 30.10 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 771 from aliabs.peaks (2.38, 2.02, 30.10 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 772 from aliabs.peaks (7.87, 2.02, 30.10 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB3 GLU 37 OK 100 100 100 100 2.8-3.8 4.6=100 H PHE 38 + HB2 GLU 37 OK 100 100 100 100 2.4-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 774 from aliabs.peaks (4.03, 2.24, 36.00 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.3-3.7 753=100, 781/1.8=79...(13) HA LYS 24 - HG2 GLU 28 poor 12 40 30 - 4.1-6.5 HD2 PRO 33 - HG2 GLU 37 far 0 65 0 - 6.9-8.9 HD2 PRO 33 - HG2 GLU 28 far 0 38 0 - 9.9-13.9 Violated in 1 structures by 0.01 A. Peak 775 from aliabs.peaks (2.03, 2.24, 36.00 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 0 100 0 - 4.3-6.5 HB2 PRO 33 - HG2 GLU 37 far 0 95 0 - 4.4-7.9 HB2 PRO 33 - HG2 GLU 28 far 0 61 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 776 from aliabs.peaks (2.02, 2.24, 36.00 ppm; 3.13 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 0 99 0 - 4.3-6.5 HB2 PRO 33 - HG2 GLU 37 far 0 92 0 - 4.4-7.9 HB2 PRO 33 - HG2 GLU 28 far 0 58 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 777 from aliabs.peaks (2.24, 2.24, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG2 GLU 37 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 57 57 - 100 Peak 778 from aliabs.peaks (2.38, 2.24, 36.00 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG2 GLU 28 far 0 54 0 - 6.0-9.3 HG2 GLN 25 - HG2 GLU 28 far 0 63 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 779 from aliabs.peaks (7.87, 2.24, 36.00 ppm; 6.23 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + HG2 GLU 37 OK 100 100 100 100 2.3-4.7 6241=100, 6242/1.8=100...(8) Violated in 0 structures by 0.00 A. Peak 781 from aliabs.peaks (4.03, 2.38, 36.00 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.8 754=100, 774/1.8=81...(13) HD2 PRO 33 - HG3 GLU 37 far 0 65 0 - 6.9-9.2 Violated in 9 structures by 0.10 A. Peak 782 from aliabs.peaks (2.03, 2.38, 36.00 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 5 100 5 - 3.8-7.9 HB2 PRO 33 - HG3 GLU 37 far 0 95 0 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 783 from aliabs.peaks (2.02, 2.38, 36.00 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 5 99 5 - 3.8-7.9 HB2 PRO 33 - HG3 GLU 37 far 0 92 0 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 784 from aliabs.peaks (2.24, 2.38, 36.00 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 785 from aliabs.peaks (2.38, 2.38, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + HG3 GLU 37 OK 100 100 - 100 Peak 787 from aliabs.peaks (7.87, 4.17, 60.77 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.7-2.8 2.9=100 H TYR 119 + HA GLU 120 OK 36 42 100 84 5.1-5.4 7474/2.9=64, 9424=34...(4) H TYR 119 - HA PHE 38 far 0 87 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 788 from aliabs.peaks (4.17, 4.17, 60.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 38 + HA PHE 38 OK 100 100 - 100 HA GLU 120 + HA GLU 120 OK 54 54 - 100 HA TRP 88 + HA TRP 88 OK 30 30 - 100 Peak 789 from aliabs.peaks (2.77, 4.17, 60.77 ppm; 5.71 A): 4 out of 11 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 41 + HA PHE 38 OK 97 99 100 98 3.8-4.7 3.8/6290=84, 1.8/903=72...(5) HB3 ASP 40 + HA PHE 38 OK 94 95 100 100 5.6-6.0 4.4/6290=77, 883/4.9=54...(13) HB3 TYR 119 + HA GLU 120 OK 38 46 100 83 3.9-5.4 3.9/9424=58, 3.0/2820=35...(7) HE3 LYS 76 - HA TRP 88 poor 19 39 65 77 5.6-7.9 11059/8991=45...(9) HE2 LYS 76 - HA TRP 88 poor 16 36 60 76 5.4-7.5 11059/8991=44...(9) HB3 TYR 119 - HA PHE 38 far 5 92 5 - 6.6-9.1 HG3 MET 113 - HA GLU 120 far 0 42 0 - 7.9-14.0 HB2 PHE 38 - HA GLU 120 far 0 55 0 - 8.1-12.4 HB3 PHE 43 - HA PHE 38 far 0 81 0 - 9.9-10.4 HB3 ASN 84 - HA TRP 88 far 0 21 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 790 from aliabs.peaks (3.34, 4.17, 60.77 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 124 - HA GLU 120 poor 11 28 40 - 4.2-6.9 HD3 ARG 109 - HA TRP 88 far 0 29 0 - 8.1-10.6 HB3 PHE 38 - HA GLU 120 far 0 55 0 - 9.2-12.3 HD2 ARG 124 - HA PHE 38 far 0 63 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 791 from aliabs.peaks (6.97, 4.17, 60.77 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 38 + HA PHE 38 OK 100 100 100 100 2.2-3.3 3.1=100 QD PHE 38 - HA GLU 120 far 0 55 0 - 5.7-9.0 QE PHE 43 - HA PHE 38 far 0 97 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 792 from aliabs.peaks (6.29, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HA PHE 38 OK 100 100 100 100 4.5-5.3 4.7=100 QE PHE 38 - HA GLU 120 poor 14 55 100 25 4.0-7.5 3985/4.9=11, 4765=11...(4) Violated in 0 structures by 0.00 A. Peak 794 from aliabs.peaks (8.27, 4.17, 60.77 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + HA PHE 38 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 795 from aliabs.peaks (7.38, 4.17, 60.77 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 41 + HA PHE 38 OK 100 100 100 100 3.7-4.1 6290=100, 6289/4.9=78...(8) H GLY 77 - HA TRP 88 far 0 30 0 - 9.0-10.0 H GLY 77 - HA GLU 120 far 0 42 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 796 from aliabs.peaks (2.77, 4.17, 60.77 ppm; 5.76 A): 5 out of 13 assignments used, quality = 1.00: HB2 PHE 38 + HA PHE 38 OK 99 99 100 100 2.2-3.0 3.0=100 * HB2 ASP 41 + HA PHE 38 OK 98 100 100 98 3.8-4.7 3.8/6290=85, 1.8/903=72...(5) HB3 ASP 40 + HA PHE 38 OK 85 85 100 100 5.6-6.0 4.4/6290=78, 3.3/6275=49...(13) HB3 ASP 41 + HA PHE 38 OK 65 68 100 96 2.5-3.5 3.8/6290=85, 903=41...(6) HB3 TYR 119 + HA GLU 120 OK 44 52 100 84 3.9-5.4 7471/9424=61...(8) HE3 LYS 76 - HA TRP 88 poor 18 36 65 76 5.6-7.9 11059/8991=43...(9) HE2 LYS 76 - HA TRP 88 poor 15 32 65 75 5.4-7.5 11059/8991=42...(9) HB3 TYR 119 - HA PHE 38 far 5 98 5 - 6.6-9.1 HG3 MET 113 - HA GLU 120 far 0 34 0 - 7.9-14.0 HB2 PHE 38 - HA GLU 120 far 0 54 0 - 8.1-12.4 HB3 ASP 41 - HA GLU 120 far 0 31 0 - 9.9-13.6 HB3 PHE 43 - HA PHE 38 far 0 65 0 - 9.9-10.4 HB3 ASN 84 - HA TRP 88 far 0 28 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 797 from aliabs.peaks (2.80, 4.17, 60.77 ppm; 5.75 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ASP 41 + HA PHE 38 OK 99 100 100 99 2.5-3.5 3.8/6290=85, 903=74...(6) HB2 ASP 41 + HA PHE 38 OK 66 68 100 97 3.8-4.7 3.8/6290=85, 1.8/903=72...(5) HB3 TYR 119 + HA GLU 120 OK 35 43 100 81 3.9-5.4 3.9/9424=59, 3.0/2820=35...(5) HB3 TYR 119 - HA PHE 38 far 4 89 5 - 6.6-9.1 HB2 ASP 40 - HA PHE 38 far 3 63 5 - 6.6-7.1 HB3 ASP 41 - HA GLU 120 far 0 55 0 - 9.9-13.6 HB3 ASN 84 - HA TRP 88 far 0 38 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 798 from aliabs.peaks (2.07, 2.77, 39.24 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 35 + HB2 PHE 38 OK 100 100 100 100 2.9-5.3 591=100, 9777/2.6=95...(12) HA ARG 35 - HB3 ASP 40 far 4 80 5 - 7.6-8.6 HG2 PRO 33 - HB2 PHE 38 far 0 60 0 - 8.4-10.0 HB2 LEU 26 - HB3 ASP 40 far 0 74 0 - 8.6-10.8 HG2 GLU 122 - HB2 PHE 38 far 0 76 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 800 from aliabs.peaks (4.17, 2.77, 39.24 ppm; 5.15 A): 3 out of 6 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 38 + HB3 ASP 40 OK 79 80 100 98 5.6-6.0 6290/4.4=66, 6275/3.3=42...(13) HB2 SER 44 + HB3 ASP 40 OK 25 76 55 60 5.3-6.6 10730/4.4=41, 896/891=10...(6) HB3 SER 44 - HB3 ASP 40 far 0 75 0 - 6.8-7.9 HA PHE 43 - HB3 ASP 40 far 0 41 0 - 7.9-8.5 HA GLU 120 - HB2 PHE 38 far 0 100 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 801 from aliabs.peaks (2.77, 2.77, 39.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 38 + HB2 PHE 38 OK 100 100 - 100 HB3 ASP 40 + HB3 ASP 40 OK 71 71 - 100 Peak 802 from aliabs.peaks (3.34, 2.77, 39.24 ppm; 6.26 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 38 + HB2 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 + HB3 ASP 40 OK 35 80 45 98 6.7-8.0 ~6250=54, ~8136=46...(11) HD2 ARG 124 - HB2 PHE 38 far 0 63 0 - 8.2-13.4 Violated in 0 structures by 0.00 A. Peak 803 from aliabs.peaks (6.97, 2.77, 39.24 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-2.7 2.6=100 QD PHE 38 + HB3 ASP 40 OK 78 80 100 97 6.9-7.4 8136/3.3=73, ~6275=39...(9) QE PHE 43 + HB3 ASP 40 OK 73 74 100 99 5.3-7.4 ~8138=80, ~4817=58...(9) QE PHE 43 - HB2 PHE 38 far 5 97 5 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 806 from aliabs.peaks (8.27, 2.77, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 39 + HB2 PHE 38 OK 100 100 100 100 2.7-4.2 4.4=100 H LEU 39 + HB3 ASP 40 OK 80 80 100 100 4.7-5.3 6269/3.3=100, ~6279=73...(7) Violated in 0 structures by 0.00 A. Peak 807 from aliabs.peaks (2.07, 3.34, 39.24 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 35 + HB3 PHE 38 OK 100 100 100 100 2.7-4.8 592=100, 9777/2.6=95...(10) HG2 PRO 33 - HB3 PHE 38 far 0 60 0 - 8.4-9.9 HB2 LEU 26 - HB3 PHE 38 far 0 97 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 808 from aliabs.peaks (7.87, 3.34, 39.24 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.1-3.1 3.2=100 H TYR 119 - HB3 PHE 38 far 0 87 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 809 from aliabs.peaks (4.17, 3.34, 39.24 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 120 - HB3 PHE 38 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 810 from aliabs.peaks (2.77, 3.34, 39.24 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 38 + HB3 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB3 PHE 38 far 0 99 0 - 6.3-7.6 HB3 ASP 40 - HB3 PHE 38 far 0 95 0 - 6.7-8.0 HB3 TYR 119 - HB3 PHE 38 far 0 92 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 811 from aliabs.peaks (3.34, 3.34, 39.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HB3 PHE 38 OK 100 100 - 100 Peak 812 from aliabs.peaks (6.97, 3.34, 39.24 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.7 2.6=100 QE PHE 43 - HB3 PHE 38 far 0 97 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 813 from aliabs.peaks (6.29, 3.34, 39.24 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + HB3 PHE 38 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 815 from aliabs.peaks (8.27, 3.34, 39.24 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + HB3 PHE 38 OK 100 100 100 100 2.5-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 817 from aliabs.peaks (3.20, 3.20, 57.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + HA LEU 39 OK 100 100 - 100 Peak 818 from aliabs.peaks (0.98, 3.20, 57.29 ppm; 6.20 A): 4 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 QD1 LEU 29 + HA LEU 39 OK 79 100 85 93 5.4-8.3 11472/3.8=63, 839/3.0=32...(9) QD1 LEU 116 + HA LEU 39 OK 66 68 100 97 6.1-6.7 2.1/10692=91...(7) HG3 ARG 35 + HA LEU 39 OK 29 89 35 94 5.6-9.0 623/3.7=28, 855/3.8=27...(17) QG2 VAL 63 - HA LEU 39 far 0 68 0 - 8.1-9.6 QG2 THR 51 - HA LEU 39 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 819 from aliabs.peaks (1.38, 3.20, 57.29 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ARG 35 + HA LEU 39 OK 30 60 50 100 7.3-8.2 ~6252=73, 856/3.8=37...(24) HG LEU 116 + HA LEU 39 OK 25 65 40 97 6.3-8.2 2.1/10692=93, 2.1/818=22...(7) HB2 LEU 69 - HA LEU 39 far 0 99 0 - 8.9-9.8 HG2 LYS 36 - HA LEU 39 far 0 68 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 821 from aliabs.peaks (0.03, 3.20, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HA LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 822 from aliabs.peaks (0.70, 3.20, 57.29 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HA LEU 39 OK 100 100 100 100 1.9-2.2 3.9=100 QD2 LEU 66 + HA LEU 39 OK 85 98 90 96 3.7-6.3 822=42, 859/3.8=35...(20) HB3 LEU 116 - HA LEU 39 far 0 73 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 830 from aliabs.peaks (0.98, 0.98, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 39 + HB2 LEU 39 OK 100 100 - 100 Peak 831 from aliabs.peaks (1.38, 0.98, 40.66 ppm; 5.14 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HB2 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 + HB2 LEU 39 OK 21 60 35 100 5.9-7.7 ~8111=44, ~6252=39...(42) HG2 LYS 36 - HB2 LEU 39 far 0 68 0 - 6.6-8.8 HG LEU 116 - HB2 LEU 39 far 0 65 0 - 7.5-10.5 HB2 LEU 69 - HB2 LEU 39 far 0 99 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 832 from aliabs.peaks (1.77, 0.98, 40.66 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 95 100 95 100 4.6-8.2 ~8111=75, ~6252=68...(47) HG LEU 66 + HB2 LEU 39 OK 86 96 90 100 5.7-7.8 ~11496=76, ~11497=72...(28) HG2 PRO 57 - HB2 LEU 39 far 0 65 0 - 9.3-13.3 HD2 LYS 34 - HB2 LEU 39 far 0 81 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 833 from aliabs.peaks (0.03, 0.98, 40.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 834 from aliabs.peaks (0.70, 0.98, 40.66 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 66 + HB2 LEU 39 OK 93 98 95 100 3.9-6.6 859/3.2=42, ~11496=41...(32) HB3 LEU 116 - HB2 LEU 39 far 0 73 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 839 from aliabs.peaks (0.98, 1.38, 40.66 ppm; 5.05 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + HB3 LEU 39 OK 74 100 80 93 4.5-7.2 11472/3.2=44, ~11064=36...(13) HG3 ARG 35 + HB3 LEU 39 OK 35 89 40 100 3.6-8.3 ~8111=57, ~8111=30...(33) QD1 LEU 116 - HB3 LEU 39 far 0 68 0 - 7.1-8.5 QG2 VAL 63 - HB3 LEU 39 far 0 68 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 840 from aliabs.peaks (1.38, 1.38, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 39 + HB3 LEU 39 OK 100 100 - 100 Peak 841 from aliabs.peaks (1.77, 1.38, 40.66 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 39 OK 100 100 100 100 4.5-6.8 ~8111=75, ~6252=68...(42) HG LEU 66 + HB3 LEU 39 OK 81 96 85 100 5.2-7.9 ~11496=76, ~11497=72...(34) HG2 PRO 57 - HB3 LEU 39 far 0 65 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 842 from aliabs.peaks (0.03, 1.38, 40.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 843 from aliabs.peaks (0.70, 1.38, 40.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 98 98 100 100 3.8-6.9 ~11496=75, 10792/3.2=72...(31) HB3 LEU 116 - HB3 LEU 39 far 0 73 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 846 from aliabs.peaks (3.20, 1.77, 26.52 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 2.8-3.2 3.7=100 HA LEU 39 + HG LEU 66 OK 85 85 100 100 5.0-7.2 10692/11089=73...(16) HA VAL 73 + HG LEU 72 OK 60 60 100 100 6.1-6.7 ~2148=88, ~6759=82...(27) HG3 MET 46 - HG LEU 66 far 0 73 0 - 7.9-11.2 HA VAL 73 - HG LEU 95 far 0 68 0 - 8.3-10.1 HD2 ARG 55 - HG LEU 66 far 0 85 0 - 8.4-13.6 HB3 TYR 117 - HG LEU 66 far 0 71 0 - 9.5-13.5 HD3 ARG 55 - HG LEU 66 far 0 85 0 - 9.6-14.3 HG3 MET 46 - HG LEU 39 far 0 92 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 847 from aliabs.peaks (0.98, 1.77, 26.52 ppm; 4.87 A): 6 out of 17 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 29 + HG LEU 39 OK 90 100 95 94 3.1-6.5 11472/2.1=44, ~11064=42...(17) QD1 LEU 29 + HG LEU 66 OK 76 85 90 99 4.0-6.9 8075/11467=65...(12) HG3 ARG 35 + HG LEU 39 OK 62 89 70 100 2.7-6.3 ~8111=66, ~8111=35...(30) QD1 LEU 116 + HG LEU 66 OK 51 51 100 100 2.2-5.0 2.1/11089=78...(27) QG2 VAL 63 + HG LEU 66 OK 31 51 85 72 3.6-7.7 10906/11467=36...(6) HB2 LEU 39 - HG LEU 66 far 4 85 5 - 5.7-7.8 QD1 LEU 29 - HG LEU 95 far 0 68 0 - 5.8-7.8 QD1 LEU 116 - HG LEU 39 far 0 68 0 - 6.2-7.2 QD1 LEU 116 - HG LEU 95 far 0 39 0 - 6.4-9.0 HG3 ARG 35 - HG LEU 66 far 0 70 0 - 7.0-12.2 QG2 VAL 63 - HG LEU 39 far 0 68 0 - 7.4-8.8 QD1 LEU 116 - HG LEU 72 far 0 34 0 - 7.8-9.6 QD1 LEU 29 - HG LEU 72 far 0 60 0 - 7.8-10.4 QG2 VAL 63 - HG LEU 95 far 0 39 0 - 8.1-9.1 QG2 THR 51 - HG LEU 66 far 0 79 0 - 8.8-11.5 HG3 ARG 35 - HG LEU 95 far 0 54 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 848 from aliabs.peaks (1.38, 1.77, 26.52 ppm; 6.80 A): 7 out of 14 assignments used, quality = 1.00: * HB3 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 69 + HG LEU 66 OK 82 82 100 100 4.8-6.7 ~8478=93, ~9890=79...(16) HB3 LEU 39 + HG LEU 66 OK 72 85 85 100 5.2-7.9 ~11496=76, ~11497=72...(34) HB2 ARG 35 + HG LEU 39 OK 60 60 100 100 4.4-5.7 ~8111=87, ~8100=73...(37) HB2 LEU 69 + HG LEU 95 OK 59 66 90 100 4.3-8.0 9073/2.1=100, ~9066=87...(28) HG LEU 116 + HG LEU 66 OK 49 49 100 100 3.2-6.0 ~9393=99, ~9393=99...(25) HD3 LYS 76 + HG LEU 72 OK 46 49 100 94 4.3-7.7 ~8544=39, 8666/8981=24...(17) HG LEU 116 - HG LEU 39 far 7 65 10 - 7.4-9.5 HB2 LEU 69 - HG LEU 72 far 6 58 10 - 7.0-8.5 HG2 LYS 36 - HG LEU 39 far 0 68 0 - 7.9-8.4 HB2 LEU 69 - HG LEU 39 far 0 99 0 - 8.2-9.5 HB VAL 82 - HG LEU 72 far 0 50 0 - 9.2-10.2 HD3 LYS 76 - HG LEU 95 far 0 56 0 - 9.3-12.5 HB2 ARG 35 - HG LEU 66 far 0 45 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 849 from aliabs.peaks (1.77, 1.77, 26.52 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 39 + HG LEU 39 OK 100 100 - 100 HG LEU 66 + HG LEU 66 OK 77 77 - 100 HG LEU 95 + HG LEU 95 OK 59 59 - 100 HG LEU 72 + HG LEU 72 OK 54 54 - 100 Peak 850 from aliabs.peaks (0.03, 1.77, 26.52 ppm; 5.91 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 39 + HG LEU 66 OK 85 85 100 100 4.2-5.2 ~11496=75...(34) QD1 LEU 39 - HG LEU 95 far 0 68 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 851 from aliabs.peaks (0.70, 1.77, 26.52 ppm; 4.66 A): 4 out of 12 assignments used, quality = 1.00: * QD2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 85 85 100 100 3.0-4.0 11496/2.9=77...(32) QD2 LEU 66 + HG LEU 66 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 66 + HG LEU 39 OK 78 98 80 100 4.6-6.4 ~11496=47, 859/2.1=46...(27) HB3 LEU 116 - HG LEU 66 far 3 56 5 - 4.9-8.3 QD2 LEU 87 - HG LEU 72 far 0 49 0 - 6.0-10.1 QD1 LEU 87 - HG LEU 72 far 0 31 0 - 6.8-8.7 QD2 LEU 66 - HG LEU 95 far 0 64 0 - 8.0-10.5 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 8.0-10.0 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 8.4-10.7 QD2 LEU 87 - HG LEU 95 far 0 56 0 - 8.9-12.5 QD2 LEU 39 - HG LEU 72 far 0 60 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 853 from aliabs.peaks (8.27, 0.03, 26.33 ppm; 5.57 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.5-3.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 854 from aliabs.peaks (3.20, 0.03, 26.33 ppm; 5.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.8-3.9 3.8=100 HG3 MET 46 - QD1 LEU 39 far 0 92 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 855 from aliabs.peaks (0.98, 0.03, 26.33 ppm; 4.29 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.2-2.5 3.2=100 QD1 LEU 29 + QD1 LEU 39 OK 100 100 100 100 1.8-4.1 8075/10907=59...(28) HG3 ARG 35 + QD1 LEU 39 OK 84 89 95 100 1.8-5.6 1.8/8111=80, 3.9/8100=36...(33) QG2 VAL 63 - QD1 LEU 39 far 7 68 10 - 4.6-6.0 QD1 LEU 116 - QD1 LEU 39 far 0 68 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 856 from aliabs.peaks (1.38, 0.03, 26.33 ppm; 4.97 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.5 3.2=100 HB2 ARG 35 + QD1 LEU 39 OK 60 60 100 100 3.5-4.6 2.9/8111=81, 3.0/8100=56...(41) HG2 LYS 36 - QD1 LEU 39 far 0 68 0 - 6.0-7.2 HG LEU 116 - QD1 LEU 39 far 0 65 0 - 6.6-8.3 HB2 LEU 69 - QD1 LEU 39 far 0 99 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 857 from aliabs.peaks (1.77, 0.03, 26.33 ppm; 4.25 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 + QD1 LEU 39 OK 99 100 100 100 2.2-5.1 2.9/8111=64, 3.0/8100=40...(37) HG LEU 66 + QD1 LEU 39 OK 91 96 95 100 4.2-5.2 11466/10574=50...(34) HG2 PRO 57 - QD1 LEU 39 far 0 65 0 - 7.2-9.9 HD2 LYS 34 - QD1 LEU 39 far 0 81 0 - 7.9-10.5 HG LEU 95 - QD1 LEU 39 far 0 93 0 - 8.7-11.1 HD3 LYS 34 - QD1 LEU 39 far 0 63 0 - 9.3-10.7 HB3 MET 59 - QD1 LEU 39 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 858 from aliabs.peaks (0.03, 0.03, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD1 LEU 39 OK 100 100 - 100 Peak 859 from aliabs.peaks (0.70, 0.03, 26.33 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 66 + QD1 LEU 39 OK 97 98 100 99 3.5-4.4 ~11496=28, ~11497=25...(39) HB3 LEU 116 - QD1 LEU 39 far 0 73 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 862 from aliabs.peaks (3.20, 0.70, 22.14 ppm; 4.31 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.9-2.2 3.9=100 HA VAL 73 - QD2 LEU 87 poor 18 73 25 - 4.0-7.2 HG3 MET 46 - QD2 LEU 39 far 0 92 0 - 6.9-8.2 HB3 TYR 117 - QD2 LEU 39 far 0 90 0 - 9.5-11.5 HD2 ARG 55 - QD2 LEU 39 far 0 100 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 863 from aliabs.peaks (0.98, 0.70, 22.14 ppm; 3.78 A): 4 out of 8 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 29 + QD2 LEU 39 OK 92 100 95 97 2.8-4.9 8075/10913=29...(27) QD1 LEU 116 + QD2 LEU 39 OK 62 68 100 91 3.9-4.6 2.1/8121=33...(20) HG3 ARG 35 + QD2 LEU 39 OK 30 89 35 97 3.5-7.1 ~8111=42, ~8111=22...(33) QG2 VAL 63 - QD2 LEU 39 far 0 68 0 - 5.3-6.3 QD1 LEU 116 - QD2 LEU 87 far 0 42 0 - 8.6-12.0 QG2 THR 51 - QD2 LEU 39 far 0 97 0 - 8.6-9.7 HG12 ILE 136 - QD2 LEU 87 far 0 50 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 864 from aliabs.peaks (1.38, 0.70, 22.14 ppm; 4.67 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.2-3.2 3.2=100 HD3 LYS 76 + QD2 LEU 87 OK 57 60 95 100 1.9-5.6 8665/2.1=52, ~8662=50...(28) HG LEU 116 + QD2 LEU 39 OK 26 65 55 72 4.5-6.0 2.1/8121=41, 2.1/3889=26...(8) HB VAL 82 - QD2 LEU 87 poor 15 61 25 - 3.5-6.4 HB2 LEU 69 - QD2 LEU 39 far 15 99 15 - 5.5-6.6 HB2 ARG 35 - QD2 LEU 39 poor 12 60 20 - 5.1-6.5 HG2 LYS 86 - QD2 LEU 87 far 6 63 10 - 5.3-8.2 HB2 ARG 109 - QD2 LEU 87 far 0 64 0 - 7.3-11.8 HG2 LYS 36 - QD2 LEU 39 far 0 68 0 - 8.3-8.8 HB2 LEU 69 - QD2 LEU 87 far 0 70 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 865 from aliabs.peaks (1.77, 0.70, 22.14 ppm; 4.05 A): 3 out of 14 assignments used, quality = 1.00: * HG LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 66 + QD2 LEU 39 OK 96 96 100 100 3.0-4.0 2.9/11496=62...(34) HB3 ARG 35 + QD2 LEU 39 OK 45 100 45 99 4.5-6.5 ~8111=35, 857/2.1=35...(40) HD3 LYS 86 - QD2 LEU 87 far 0 38 0 - 5.1-8.9 HG LEU 72 - QD2 LEU 87 far 0 67 0 - 6.0-10.1 HB ILE 83 - QD2 LEU 87 far 0 73 0 - 6.2-9.4 HG2 PRO 57 - QD2 LEU 39 far 0 65 0 - 6.4-8.6 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 8.4-10.7 HG LEU 95 - QD2 LEU 87 far 0 63 0 - 8.9-12.5 HD2 LYS 34 - QD2 LEU 39 far 0 81 0 - 9.2-11.2 HG LEU 72 - QD2 LEU 39 far 0 97 0 - 9.3-11.7 HD3 LYS 34 - QD2 LEU 39 far 0 63 0 - 9.6-11.3 HB3 MET 59 - QD2 LEU 39 far 0 100 0 - 9.7-12.3 HB3 ARG 55 - QD2 LEU 39 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 866 from aliabs.peaks (0.03, 0.70, 22.14 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 867 from aliabs.peaks (0.70, 0.70, 22.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 39 + QD2 LEU 39 OK 100 100 - 100 QD2 LEU 87 + QD2 LEU 87 OK 60 60 - 100 Peak 868 from aliabs.peaks (8.57, 0.70, 22.14 ppm; 6.08 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 40 + QD2 LEU 39 OK 100 100 100 100 4.5-4.6 6282=100, 6279/3.2=99...(15) H LEU 72 - QD2 LEU 87 far 0 52 0 - 7.4-10.4 H MET 46 - QD2 LEU 39 far 0 63 0 - 8.2-8.7 H LEU 72 - QD2 LEU 39 far 0 81 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 869 from aliabs.peaks (8.57, 4.42, 57.18 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + HA ASP 40 OK 100 100 100 100 2.8-2.8 2.9=100 H MET 46 - HA ASP 40 far 0 63 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 870 from aliabs.peaks (4.42, 4.42, 57.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + HA ASP 40 OK 100 100 - 100 Peak 871 from aliabs.peaks (2.83, 4.42, 57.18 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.6-6.1 HB3 ASN 54 - HA ASP 40 far 0 87 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 872 from aliabs.peaks (2.75, 4.42, 57.18 ppm; 4.23 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ASP 40 + HA ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 43 + HA ASP 40 OK 69 99 80 88 4.5-5.4 1.8/875=49, 5.8/8138=29...(10) HB2 ASP 41 - HA ASP 40 far 0 85 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 95 0 - 7.9-8.8 HB2 ASN 54 - HA ASP 40 far 0 98 0 - 8.5-15.1 HB3 MET 46 - HA ASP 40 far 0 60 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 873 from aliabs.peaks (7.38, 4.42, 57.18 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HA ASP 40 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 875 from aliabs.peaks (2.69, 4.42, 57.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: * HB2 PHE 43 + HA ASP 40 OK 99 100 100 99 2.9-3.9 5.8/8138=74, 4.5/6340=68...(10) HB3 TYR 115 - HA ASP 40 far 0 100 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 876 from aliabs.peaks (2.74, 4.42, 57.18 ppm; 4.52 A): 2 out of 7 assignments used, quality = 1.00: HB3 ASP 40 + HA ASP 40 OK 99 99 100 100 3.0-3.0 3.0=100 * HB3 PHE 43 + HA ASP 40 OK 92 100 100 92 4.5-5.4 1.8/875=58, 5.8/8138=34...(10) HB2 ASP 41 - HA ASP 40 far 0 65 0 - 5.7-6.6 HB2 PHE 38 - HA ASP 40 far 0 81 0 - 7.9-8.8 HB2 ASN 54 - HA ASP 40 far 0 100 0 - 8.5-15.1 HB3 MET 46 - HA ASP 40 far 0 81 0 - 8.7-10.5 HB3 ASP 13 - HA ASP 40 far 0 73 0 - 9.9-28.6 Violated in 0 structures by 0.00 A. Peak 877 from aliabs.peaks (4.03, 2.83, 39.41 ppm; 4.48 A): 3 out of 6 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 99 100 100 99 3.8-4.5 757=75, 883/1.8=60...(10) HB3 SER 138 + HB2 ASN 139 OK 42 45 95 97 4.9-5.8 ~10486=49, 4.0/10490=41...(14) HB2 SER 138 + HB2 ASN 139 OK 41 43 100 94 4.7-5.4 4.0/10490=41...(11) HA LYS 24 - HB2 ASP 40 far 0 68 0 - 7.7-11.2 HB2 SER 103 - HB2 ASN 139 far 0 72 0 - 8.3-11.8 HA LYS 114 - HB3 ASN 54 far 0 33 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 879 from aliabs.peaks (4.42, 2.83, 39.41 ppm; 6.01 A): 2 out of 6 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-2.7 3.0=100 HA ASN 84 + HB2 ASN 139 OK 60 79 80 95 5.6-7.1 9746/3.5=59...(7) HA PRO 57 - HB3 ASN 54 far 0 55 0 - 8.1-12.1 HA PRO 33 - HB2 ASP 40 far 0 95 0 - 8.3-10.0 HA ASP 40 - HB3 ASN 54 far 0 58 0 - 9.3-15.5 HB THR 18 - HB3 ASN 54 far 0 54 0 - 9.9-21.6 Violated in 0 structures by 0.00 A. Peak 880 from aliabs.peaks (2.83, 2.83, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HB2 ASP 40 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 83 83 - 100 HB3 ASN 54 + HB3 ASN 54 OK 45 45 - 100 Peak 881 from aliabs.peaks (2.75, 2.83, 39.41 ppm; 2.90 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ASP 40 + HB2 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 + HB3 ASN 54 OK 55 55 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB2 ASP 40 far 0 85 0 - 5.6-7.2 HB3 PHE 43 - HB3 ASN 54 far 0 55 0 - 6.4-11.3 HB3 ASP 137 - HB2 ASN 139 far 0 82 0 - 6.7-7.1 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 7.0-8.0 HE2 LYS 114 - HB3 ASN 54 far 0 54 0 - 7.2-15.7 HB2 PHE 38 - HB2 ASP 40 far 0 95 0 - 7.4-8.7 HB3 ASP 16 - HB3 ASN 54 far 0 54 0 - 7.7-20.5 HB2 ASN 84 - HB2 ASN 139 far 0 43 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 883 from aliabs.peaks (4.03, 2.75, 39.41 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.7-3.5 6289/4.4=83, 757/1.8=75...(11) HA GLU 37 + HB2 PHE 38 OK 80 80 100 100 5.6-6.4 ~6231=84, ~8106=72...(9) HA LYS 123 - HB2 PHE 38 far 0 79 0 - 8.2-13.0 HD2 PRO 33 - HB2 PHE 38 far 0 45 0 - 8.8-10.5 HA LYS 24 - HB3 ASP 40 far 0 68 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 884 from aliabs.peaks (8.57, 2.75, 39.41 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.4-3.0 3.3=100 H ASP 40 + HB2 PHE 38 OK 80 80 100 100 5.4-6.6 6269/4.4=97, 6250/3.2=95...(14) H MET 46 - HB3 ASP 40 far 0 63 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 885 from aliabs.peaks (4.42, 2.75, 39.41 ppm; 5.43 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 40 + HB3 ASP 40 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 40 - HB2 PHE 38 far 0 80 0 - 7.9-8.8 HA PRO 33 - HB3 ASP 40 far 0 95 0 - 8.1-10.2 HA PRO 33 - HB2 PHE 38 far 0 71 0 - 8.2-9.9 HA PRO 57 - HB2 ASN 54 far 0 82 0 - 8.4-12.1 HA ASP 40 - HB2 ASN 54 far 0 86 0 - 8.5-15.1 HB THR 18 - HB2 ASN 54 far 0 81 0 - 9.9-21.4 Violated in 0 structures by 0.00 A. Peak 886 from aliabs.peaks (2.83, 2.75, 39.41 ppm; 2.94 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASP 40 + HB3 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 54 + HB2 ASN 54 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ASP 41 - HB3 ASP 40 far 0 63 0 - 4.5-5.1 HB3 ASP 41 - HB2 PHE 38 far 0 43 0 - 4.7-5.9 HE3 LYS 114 - HB2 ASN 54 far 0 84 0 - 7.3-15.0 HB2 ASP 40 - HB2 PHE 38 far 0 80 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 887 from aliabs.peaks (2.75, 2.75, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 40 + HB3 ASP 40 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 82 82 - 100 HB2 PHE 38 + HB2 PHE 38 OK 71 71 - 100 Peak 889 from aliabs.peaks (7.38, 4.47, 57.45 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HA ASP 41 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 890 from aliabs.peaks (4.47, 4.47, 57.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HA ASP 41 OK 100 100 - 100 HA SER 103 + HA SER 103 OK 81 81 - 100 Peak 891 from aliabs.peaks (2.77, 4.47, 57.45 ppm; 4.21 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ASP 41 + HA ASP 41 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ASP 40 + HA ASP 41 OK 70 85 100 82 4.0-4.4 6296/2.9=33, ~6293=30...(8) HB3 ASP 41 + HA ASP 41 OK 68 68 100 100 3.0-3.0 3.0=100 HB3 PHE 43 - HA ASP 41 far 0 65 0 - 6.7-7.2 HB2 PHE 38 - HA ASP 41 far 0 99 0 - 7.7-8.4 HB3 TYR 119 - HA ASP 41 far 0 98 0 - 8.8-10.9 HG3 GLN 111 - HA SER 103 far 0 73 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 892 from aliabs.peaks (2.80, 4.47, 57.45 ppm; 4.19 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 68 68 100 100 2.4-2.6 3.0=100 HB2 ASP 40 - HA ASP 41 far 0 63 0 - 5.5-5.6 HB3 ASN 139 - HA SER 103 far 0 80 0 - 7.1-10.7 HB2 ASN 139 - HA SER 103 far 0 42 0 - 8.6-11.9 HB3 TYR 119 - HA ASP 41 far 0 89 0 - 8.8-10.9 HG3 GLN 111 - HA SER 103 far 0 71 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 893 from aliabs.peaks (8.64, 4.47, 57.45 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA ASP 41 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 895 from aliabs.peaks (4.16, 4.47, 57.45 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 44 + HA ASP 41 OK 94 100 100 94 3.5-4.7 3.9/894=55, ~10730=29...(16) * HB2 SER 44 + HA ASP 41 OK 94 100 100 94 2.5-3.1 3.9/894=55, 10730/2.9=39...(13) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 896 from aliabs.peaks (4.16, 4.47, 57.45 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 44 + HA ASP 41 OK 94 100 100 94 3.5-4.7 3.9/894=55, ~10730=29...(16) HB2 SER 44 + HA ASP 41 OK 94 100 100 94 2.5-3.1 3.9/894=55, 10730/2.9=39...(13) HA PHE 38 - HA ASP 41 far 0 97 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 897 from aliabs.peaks (4.17, 2.77, 41.76 ppm; 4.85 A): 4 out of 9 assignments used, quality = 1.00: HB2 SER 44 + HB2 ASP 41 OK 96 98 100 98 4.4-5.5 10730/3.8=41, 895/3.0=40...(18) * HA PHE 38 + HB2 ASP 41 OK 93 100 100 93 3.8-4.7 6290/3.8=67, 796=53...(5) HA LYS 76 + HE3 LYS 76 OK 80 80 100 100 2.3-5.5 2296/3.0=87, 2307/3.0=84...(29) HA LYS 76 + HE2 LYS 76 OK 61 64 95 100 3.7-6.0 2296/3.0=87, 2307/3.0=84...(29) HA TRP 88 - HE3 LYS 76 poor 13 72 30 62 5.6-7.9 8991/11059=29...(9) HA TRP 88 - HE2 LYS 76 poor 11 57 20 - 5.4-7.5 HB3 SER 44 - HB2 ASP 41 far 10 97 10 - 5.4-7.1 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 7.8-8.7 HA PHE 43 - HE2 LYS 114 far 0 52 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 898 from aliabs.peaks (7.38, 2.77, 41.76 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.2-3.6 3.8=100 H LYS 114 + HE2 LYS 114 OK 92 92 100 100 1.8-5.6 7409/3.0=99, 3776/3.7=98...(32) H GLY 77 + HE3 LYS 76 OK 71 72 100 99 5.4-7.6 6820/7.4=56, 6827/3.9=51...(11) H GLY 77 + HE2 LYS 76 OK 56 57 100 98 6.3-7.6 6820/7.4=56, 6827/3.9=51...(11) Violated in 0 structures by 0.00 A. Peak 899 from aliabs.peaks (4.47, 2.77, 41.76 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 44 - HB2 ASP 41 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 900 from aliabs.peaks (2.77, 2.77, 41.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 41 + HB2 ASP 41 OK 100 100 - 100 HE2 LYS 114 + HE2 LYS 114 OK 90 90 - 100 HE3 LYS 76 + HE3 LYS 76 OK 83 83 - 100 HE2 LYS 76 + HE2 LYS 76 OK 60 60 - 100 Peak 901 from aliabs.peaks (2.80, 2.77, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB2 ASP 41 + HB2 ASP 41 OK 68 68 - 100 Reference assignment not found: HB3 ASP 41 - HB2 ASP 41 Peak 902 from aliabs.peaks (8.64, 2.77, 41.76 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + HB2 ASP 41 OK 100 100 100 100 3.6-4.0 4.5=100 H LEU 69 - HE2 LYS 76 far 0 72 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 903 from aliabs.peaks (4.17, 2.80, 41.76 ppm; 4.67 A): 2 out of 5 assignments used, quality = 0.95: * HA PHE 38 + HB3 ASP 41 OK 93 100 100 93 2.5-3.5 6290/3.8=63, 796/1.8=46...(6) HB2 SER 44 + HB3 ASP 41 OK 33 98 35 97 5.4-6.0 896/3.0=38, 10730/3.8=38...(17) HB3 SER 44 - HB3 ASP 41 far 0 97 0 - 6.1-7.5 HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.7-8.0 HA GLU 120 - HB3 ASP 41 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 904 from aliabs.peaks (7.38, 2.80, 41.76 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.2-2.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 905 from aliabs.peaks (4.47, 2.80, 41.76 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB3 ASP 41 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 100 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 906 from aliabs.peaks (2.77, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB3 ASP 41 + HB3 ASP 41 OK 68 68 - 100 Reference assignment not found: HB2 ASP 41 - HB3 ASP 41 Peak 907 from aliabs.peaks (2.80, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 41 + HB3 ASP 41 OK 100 100 - 100 Peak 908 from aliabs.peaks (8.64, 2.80, 41.76 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HB3 ASP 41 OK 100 100 100 100 2.8-3.0 4.5=100 Violated in 0 structures by 0.00 A. Peak 909 from aliabs.peaks (8.64, 3.47, 57.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA LEU 42 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 910 from aliabs.peaks (3.47, 3.47, 57.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 42 + HA LEU 42 OK 100 100 - 100 Peak 912 from aliabs.peaks (0.87, 3.47, 57.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HA LEU 42 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 913 from aliabs.peaks (0.82, 3.47, 57.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HA LEU 42 OK 100 100 100 100 3.3-3.6 3.7=100 QG2 THR 74 - HA LEU 42 far 0 68 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 914 from aliabs.peaks (0.55, 3.47, 57.80 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HA LEU 42 OK 100 100 100 100 2.0-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 915 from aliabs.peaks (0.35, 3.47, 57.80 ppm; 5.56 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HA LEU 42 OK 100 100 100 100 3.9-4.1 3.8=100 HG2 LYS 123 - HA LEU 42 poor 17 97 25 70 5.7-9.3 11607/8165=44...(5) Violated in 0 structures by 0.00 A. Peak 918 from aliabs.peaks (3.53, 3.47, 57.80 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: * HB2 PHE 45 + HA LEU 42 OK 97 100 100 97 2.3-2.9 1022=52, 2.4/10746=52...(9) Violated in 0 structures by 0.00 A. Peak 919 from aliabs.peaks (3.45, 3.47, 57.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HA LEU 42 + HA LEU 42 OK 83 83 - 100 Reference assignment not found: HB3 PHE 45 - HA LEU 42 Peak 923 from aliabs.peaks (-0.19, -0.19, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB2 LEU 42 OK 100 100 - 100 Peak 924 from aliabs.peaks (0.87, -0.19, 40.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 56 - HB2 LEU 42 far 0 81 0 - 9.1-11.4 QD1 LEU 64 - HB2 LEU 42 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 925 from aliabs.peaks (0.82, -0.19, 40.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 42 + HB2 LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 THR 74 - HB2 LEU 42 far 0 68 0 - 8.2-9.8 QD2 LEU 126 - HB2 LEU 42 far 0 85 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 926 from aliabs.peaks (0.55, -0.19, 40.39 ppm; 6.03 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.1-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 927 from aliabs.peaks (0.35, -0.19, 40.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.2-2.5 3.1=100 HG2 LYS 123 - HB2 LEU 42 lone 11 97 60 19 5.1-9.0 915/3.0=13, 936/1.8=5 Violated in 0 structures by 0.00 A. Peak 932 from aliabs.peaks (-0.19, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 933 from aliabs.peaks (0.87, 0.87, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HB3 LEU 42 OK 100 100 - 100 Peak 934 from aliabs.peaks (0.82, 0.87, 40.39 ppm; 2.50 A): 1 out of 2 assignments used, quality = 0.80: * HG LEU 42 + HB3 LEU 42 OK 80 100 100 80 2.4-2.6 3.0=59, 6314/3.8=14...(8) QG2 THR 74 - HB3 LEU 42 far 0 68 0 - 9.3-10.8 Violated in 12 structures by 0.02 A. Peak 935 from aliabs.peaks (0.55, 0.87, 40.39 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB3 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 936 from aliabs.peaks (0.35, 0.87, 40.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.1-2.5 3.1=100 HG2 LYS 123 - HB3 LEU 42 poor 6 97 25 23 6.6-10.6 915/3.0=13, 927/1.8=9 Violated in 0 structures by 0.00 A. Peak 938 from aliabs.peaks (8.64, 0.82, 26.83 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 3.9-4.4 6314=100, 3.8/934=83...(9) H LEU 69 + QD1 LEU 95 OK 98 98 100 100 3.0-5.1 8466/2.1=95, 2.9/9066=73...(16) H LEU 69 - HG LEU 42 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 941 from aliabs.peaks (0.87, 0.82, 26.83 ppm; 2.50 A): 4 out of 10 assignments used, quality = 1.00: * HB3 LEU 42 + HG LEU 42 OK 100 100 100 100 2.4-2.6 934=100, 3.8/6314=14...(7) QD2 LEU 97 + QD1 LEU 95 OK 43 85 70 73 1.9-5.2 3.1/10096=20...(19) QD1 LEU 97 + QD1 LEU 95 OK 33 66 65 76 1.8-5.1 9027/9074=20...(22) QD1 LEU 64 + QD1 LEU 95 OK 21 99 85 24 1.7-3.8 3.9/10093=6, 1852/9074=5...(6) QD1 ILE 101 - QD1 LEU 95 far 0 69 0 - 5.0-8.3 QG2 ILE 56 - QD1 LEU 95 far 0 78 0 - 6.0-8.6 QG2 ILE 101 - QD1 LEU 95 far 0 74 0 - 6.3-8.3 QG2 ILE 56 - HG LEU 42 far 0 81 0 - 7.3-10.2 QD1 LEU 64 - HG LEU 42 far 0 100 0 - 8.9-10.1 QG2 ILE 83 - QD1 LEU 95 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 942 from aliabs.peaks (0.82, 0.82, 26.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HG LEU 42 OK 100 100 - 100 QD1 LEU 95 + QD1 LEU 95 OK 99 99 - 100 Peak 943 from aliabs.peaks (0.55, 0.82, 26.83 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 58 - QD1 LEU 95 far 0 78 0 - 7.2-9.1 QD1 ILE 58 - QD1 LEU 95 far 0 98 0 - 7.3-9.3 QD1 LEU 42 - QD1 LEU 95 far 0 99 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 944 from aliabs.peaks (0.35, 0.82, 26.83 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 91 - QD1 LEU 95 poor 18 98 25 75 4.5-6.4 9895/9074=31...(10) QD2 LEU 42 - QD1 LEU 95 far 0 99 0 - 7.8-10.1 HG2 LYS 123 - HG LEU 42 far 0 97 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 946 from aliabs.peaks (8.64, 0.55, 22.76 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + QD1 LEU 42 OK 100 100 100 100 4.1-4.4 4.4=100 H LEU 69 - QD1 LEU 42 far 0 100 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 947 from aliabs.peaks (3.47, 0.55, 22.76 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.0-2.8 947=100, 3.6/6329=36...(17) HB3 PHE 45 - QD1 LEU 42 far 0 83 0 - 4.5-5.7 Violated in 0 structures by 0.00 A. Peak 948 from aliabs.peaks (-0.19, 0.55, 22.76 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 949 from aliabs.peaks (0.87, 0.55, 22.76 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + QD1 LEU 42 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 56 - QD1 LEU 42 far 0 81 0 - 7.1-10.0 QD1 LEU 64 - QD1 LEU 42 far 0 100 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 950 from aliabs.peaks (0.82, 0.55, 22.76 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 - QD1 LEU 42 far 0 68 0 - 6.7-8.1 QD2 LEU 126 - QD1 LEU 42 far 0 85 0 - 7.4-11.2 QD1 LEU 79 - QD1 LEU 42 far 0 65 0 - 7.7-8.9 QD2 LEU 95 - QD1 LEU 42 far 0 60 0 - 9.2-11.0 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 951 from aliabs.peaks (0.55, 0.55, 22.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD1 LEU 42 OK 100 100 - 100 Peak 952 from aliabs.peaks (0.35, 0.55, 22.76 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 LYS 123 - QD1 LEU 42 far 0 97 0 - 5.2-8.1 Violated in 0 structures by 0.00 A. Peak 955 from aliabs.peaks (3.47, 0.35, 25.42 ppm; 5.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + QD2 LEU 42 OK 100 100 100 100 3.9-4.1 3.8=100 HB3 PHE 45 - QD2 LEU 42 far 0 83 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 956 from aliabs.peaks (-0.19, 0.35, 25.42 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.2-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 957 from aliabs.peaks (0.87, 0.35, 25.42 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.5 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 0 81 0 - 5.6-8.1 QD1 LEU 64 - QD2 LEU 42 far 0 100 0 - 6.1-7.2 QD1 LEU 97 - QD2 LEU 42 far 0 68 0 - 8.9-12.6 QD2 LEU 97 - QD2 LEU 42 far 0 87 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 958 from aliabs.peaks (0.82, 0.35, 25.42 ppm; 4.54 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 - QD2 LEU 42 far 0 68 0 - 6.5-7.8 QD1 LEU 79 - QD2 LEU 42 far 0 65 0 - 7.3-9.4 QD2 LEU 95 - QD2 LEU 42 far 0 60 0 - 7.7-9.0 QD2 LEU 126 - QD2 LEU 42 far 0 85 0 - 7.7-11.8 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 7.8-10.1 QD2 LEU 97 - QD2 LEU 42 far 0 71 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 959 from aliabs.peaks (0.55, 0.35, 25.42 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 42 + QD2 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 58 - QD2 LEU 42 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 960 from aliabs.peaks (0.35, 0.35, 25.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD2 LEU 42 OK 100 100 - 100 Peak 963 from aliabs.peaks (4.20, 4.20, 61.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HA PHE 43 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 65 65 - 100 HA PHE 45 + HA PHE 45 OK 41 41 - 100 Peak 964 from aliabs.peaks (2.69, 4.20, 61.03 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PHE 43 + HA PHE 43 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 TYR 115 + HA PHE 43 OK 87 100 100 88 4.1-6.8 5569/3.1=36...(9) HB2 PHE 43 + HA PHE 45 OK 54 57 100 96 7.3-7.7 ~6360=40, ~6365=33...(11) HB3 TYR 115 - HA PHE 45 far 0 56 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 965 from aliabs.peaks (2.74, 4.20, 61.03 ppm; 5.44 A): 3 out of 12 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 MET 46 + HA PHE 43 OK 80 81 100 100 3.6-4.9 1.8/971=91, 4.2/10486=66...(14) HB3 MET 46 + HA PHE 45 OK 27 39 75 94 5.7-6.6 ~8172=45, ~10682=43...(9) HB2 ASP 41 - HA PHE 45 poor 11 30 35 - 5.7-8.0 HB3 ASP 13 - HA ILE 101 far 0 49 0 - 6.6-29.4 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 7.3-11.5 HB3 PHE 43 - HA PHE 45 far 0 57 0 - 7.7-8.2 HB2 ASP 41 - HA PHE 43 far 0 65 0 - 7.8-8.7 HB3 ASP 40 - HA PHE 43 far 0 99 0 - 7.9-8.5 HB3 ASP 16 - HA ILE 101 far 0 76 0 - 8.3-22.1 HE2 LYS 114 - HA PHE 43 far 0 87 0 - 9.2-12.9 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 971 from aliabs.peaks (2.19, 4.20, 61.03 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.97: * HB2 MET 46 + HA PHE 43 OK 97 100 100 97 2.9-5.1 1084/10486=63...(15) HB2 MET 46 - HA PHE 45 far 9 57 15 - 5.7-6.6 Violated in 1 structures by 0.01 A. Peak 972 from aliabs.peaks (2.72, 4.20, 61.03 ppm; 5.40 A): 3 out of 9 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 3.6-4.9 1.8/971=91...(14) HB3 PHE 43 + HA PHE 43 OK 81 81 100 100 2.3-2.6 3.0=100 HB3 MET 46 + HA PHE 45 OK 40 57 75 93 5.7-6.6 ~8172=44, ~10682=42...(9) HB3 ASP 13 - HA ILE 101 far 0 76 0 - 6.6-29.4 HB2 ASN 54 - HA PHE 43 far 0 83 0 - 7.3-11.5 HB3 PHE 43 - HA PHE 45 far 0 39 0 - 7.7-8.2 HB3 ASP 40 - HA PHE 43 far 0 60 0 - 7.9-8.5 HB3 ASP 16 - HA ILE 101 far 0 58 0 - 8.3-22.1 HB3 ASP 40 - HA PHE 45 far 0 27 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 976 from aliabs.peaks (2.69, 2.69, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 43 + HB2 PHE 43 OK 100 100 - 100 Peak 977 from aliabs.peaks (2.74, 2.69, 36.36 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 43 + HB2 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 40 - HB2 PHE 43 far 0 99 0 - 5.5-6.3 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 6.1-12.5 HB3 MET 46 - HB2 PHE 43 far 0 81 0 - 6.5-7.7 HB2 ASP 41 - HB2 PHE 43 far 0 65 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 984 from aliabs.peaks (4.20, 2.74, 36.36 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 43 + HB3 PHE 43 OK 100 100 100 100 2.3-2.6 3.0=100 HA LYS 93 + HB2 ASN 96 OK 49 50 100 98 5.1-7.6 9085/3.0=85...(5) HA LEU 64 - HB2 ASN 96 poor 16 61 45 59 5.6-9.0 9838/10121=48...(4) HA PHE 45 - HB3 PHE 43 far 0 83 0 - 7.7-8.2 HA PHE 38 - HB3 PHE 43 far 0 60 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 985 from aliabs.peaks (2.69, 2.74, 36.36 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + HB3 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB3 PHE 43 far 0 100 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 986 from aliabs.peaks (2.74, 2.74, 36.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 43 + HB3 PHE 43 OK 100 100 - 100 HB2 ASN 96 + HB2 ASN 96 OK 80 80 - 100 Peak 992 from aliabs.peaks (4.46, 4.46, 61.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 993 from aliabs.peaks (4.16, 4.46, 61.36 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 994 from aliabs.peaks (4.16, 4.46, 61.36 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 997 from aliabs.peaks (2.36, 4.46, 61.36 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 100 100 100 100 3.6-4.5 1099=96, 1.8/1109=73...(13) HB3 GLN 47 + HA SER 44 OK 78 78 100 100 2.2-4.5 1.8/1099=78, 4.0/6395=63...(12) HG3 MET 11 - HA SER 44 far 0 92 0 - 6.1-36.6 Violated in 0 structures by 0.00 A. Peak 998 from aliabs.peaks (2.33, 4.46, 61.36 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA SER 44 OK 100 100 100 100 2.2-4.5 1109=83, 1.8/1099=77...(13) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 3.6-4.5 1.8/1109=72, 1099=65...(11) Violated in 0 structures by 0.00 A. Peak 999 from aliabs.peaks (4.47, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 * HA ASP 41 + HB2 SER 44 OK 90 100 100 90 2.5-3.1 896=41, 894/3.9=39...(12) HA ASP 41 + HB3 SER 44 OK 82 100 90 91 3.5-4.7 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1001 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 41 + HB2 SER 44 OK 90 100 100 90 2.5-3.1 896=41, 894/3.9=39...(12) HA ASP 41 + HB3 SER 44 OK 82 100 90 91 3.5-4.7 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1002 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Peak 1003 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Reference assignment not found: HB3 SER 44 - HB2 SER 44 Peak 1005 from aliabs.peaks (4.47, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 90 100 100 90 2.5-3.1 896=41, 894/3.9=39...(12) * HA ASP 41 + HB3 SER 44 OK 82 100 90 91 3.5-4.7 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1007 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 90 100 100 90 2.5-3.1 896=41, 894/3.9=39...(12) HA ASP 41 + HB3 SER 44 OK 82 100 90 91 3.5-4.7 896=42, 894/3.9=39...(16) Violated in 0 structures by 0.00 A. Peak 1008 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB2 SER 44 - HB3 SER 44 Peak 1009 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1011 from aliabs.peaks (8.80, 4.22, 60.96 ppm; 5.99 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HA PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 45 + HA PHE 43 OK 56 57 100 100 4.1-4.8 6359/2.8=83, 917/4.9=60...(10) Violated in 0 structures by 0.00 A. Peak 1012 from aliabs.peaks (4.22, 4.22, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 45 + HA PHE 45 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 41 41 - 100 Peak 1013 from aliabs.peaks (3.53, 4.22, 60.96 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 45 + HA PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PHE 45 - HA PHE 43 far 0 57 0 - 5.1-5.7 HD3 PRO 52 - HA PHE 43 far 0 48 0 - 7.8-8.8 HD3 PRO 52 - HA PHE 45 far 0 93 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 1014 from aliabs.peaks (3.45, 4.22, 60.96 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.3-2.4 3.0=100 HA LEU 42 + HA PHE 43 OK 39 41 100 97 4.7-4.8 4.9=64, ~6324=33...(13) HD2 PRO 98 - HA ILE 101 poor 15 60 25 - 4.2-7.5 HA LEU 42 - HA PHE 45 far 0 83 0 - 5.2-5.8 HB3 PHE 45 - HA PHE 43 far 0 57 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 1015 from aliabs.peaks (7.22, 4.22, 60.96 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 45 + HA PHE 45 OK 100 100 100 100 2.2-3.3 3.1=100 QD PHE 45 - HA PHE 43 far 3 57 5 - 4.8-6.6 Violated in 0 structures by 0.00 A. Peak 1018 from aliabs.peaks (8.55, 4.22, 60.96 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HA PHE 45 OK 100 100 100 100 3.5-3.6 3.6=100 H MET 46 + HA PHE 43 OK 57 57 100 100 3.5-3.9 6355/3.6=67, 6379=45...(19) H ASP 40 - HA PHE 43 far 0 29 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 1020 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.96: HB3 LYS 48 + HA PHE 45 OK 96 99 100 96 3.2-4.4 1148=60, 2.9/10469=42...(12) ! HB2 LYS 48 - HA PHE 45 far 10 100 10 - 4.6-5.6 HB3 LYS 48 - HA PHE 43 far 0 55 0 - 7.7-9.0 HB2 GLN 62 - HA ILE 101 far 0 60 0 - 9.3-14.2 HB2 LYS 48 - HA PHE 43 far 0 57 0 - 9.3-10.4 Violated in 12 structures by 0.15 A. Peak 1021 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.99: * HB3 LYS 48 + HA PHE 45 OK 97 100 100 97 3.2-4.4 1148=59, 2.9/10469=43...(12) HB ILE 101 + HA ILE 101 OK 57 57 100 100 2.8-3.0 3.0=100 HB2 LYS 48 - HA PHE 45 far 15 99 15 - 4.6-5.6 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 7.7-9.0 HB2 GLN 62 - HA ILE 101 far 0 75 0 - 9.3-14.2 HB2 LYS 48 - HA PHE 43 far 0 55 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1022 from aliabs.peaks (3.47, 3.53, 38.81 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + HB2 PHE 45 OK 100 100 100 100 2.3-2.9 918=100, 10746/2.4=54...(9) HB3 PHE 45 + HB2 PHE 45 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1024 from aliabs.peaks (4.22, 3.53, 38.81 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 43 + HB2 PHE 45 OK 78 83 100 94 5.1-5.7 4.9/918=56, 3.6/11210=41...(8) Violated in 0 structures by 0.00 A. Peak 1025 from aliabs.peaks (3.53, 3.53, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB2 PHE 45 OK 100 100 - 100 Peak 1026 from aliabs.peaks (3.45, 3.53, 38.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 45 + HB2 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 + HB2 PHE 45 OK 83 83 100 100 2.3-2.9 918=75, 10746/2.4=71...(9) Violated in 0 structures by 0.00 A. Peak 1027 from aliabs.peaks (7.22, 3.53, 38.81 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.3-2.5 2.4=100 Violated in 0 structures by 0.00 A. Peak 1031 from aliabs.peaks (3.47, 3.45, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HB3 PHE 45 + HB3 PHE 45 OK 83 83 - 100 Reference assignment not found: HA LEU 42 - HB3 PHE 45 Peak 1033 from aliabs.peaks (4.22, 3.45, 38.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.3-2.4 3.0=100 HA PHE 43 + HB3 PHE 45 OK 80 83 100 96 6.6-7.3 1024/1.8=44, 6360/3.5=42...(8) Violated in 0 structures by 0.00 A. Peak 1034 from aliabs.peaks (3.53, 3.45, 38.81 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB3 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1035 from aliabs.peaks (3.45, 3.45, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 45 + HB3 PHE 45 OK 100 100 - 100 Peak 1036 from aliabs.peaks (7.22, 3.45, 38.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.3-2.8 2.4=100 Violated in 0 structures by 0.00 A. Peak 1040 from aliabs.peaks (8.55, 3.91, 56.95 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H MET 46 + HA MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1041 from aliabs.peaks (3.91, 3.91, 56.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HA MET 46 OK 100 100 - 100 Peak 1042 from aliabs.peaks (2.19, 3.91, 56.95 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HA MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1043 from aliabs.peaks (2.72, 3.91, 56.95 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 46 + HA MET 46 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 PHE 43 - HA MET 46 far 0 81 0 - 7.5-8.1 HB3 CYS 121 - HA MET 46 far 0 92 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1044 from aliabs.peaks (2.40, 3.91, 56.95 ppm; 4.78 A): 3 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 2.6-4.1 4.1=100 QE MET 46 + HA MET 46 OK 78 78 100 100 3.9-4.3 5.2=76, 1084/3.0=59...(15) HB3 PRO 118 + HA MET 46 OK 31 92 50 67 5.0-6.7 2.3/11504=30...(7) HG3 GLN 47 - HA MET 46 poor 14 71 20 - 5.3-7.0 HG2 GLN 47 - HA MET 46 far 7 71 10 - 5.2-7.6 Violated in 0 structures by 0.00 A. Peak 1045 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 46 + HA MET 46 OK 100 100 100 100 3.5-3.8 4.1=100 HB3 TYR 117 + HA MET 46 OK 23 100 40 56 6.3-10.0 11600=49, 10462/10501=12 Violated in 0 structures by 0.00 A. Peak 1046 from aliabs.peaks (2.42, 3.91, 56.95 ppm; 4.80 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 3.9-4.3 1083=100, 1084/3.0=87...(15) HG2 MET 46 + HA MET 46 OK 78 78 100 100 2.6-4.1 4.1=100 HB3 PRO 118 + HA MET 46 OK 33 99 50 66 5.0-6.7 2.3/11504=30...(7) HG3 GLN 47 - HA MET 46 poor 18 100 25 73 5.3-7.0 1119/3.6=36, 4.9/6433=24...(8) HG2 GLN 47 - HA MET 46 far 10 100 10 - 5.2-7.6 Violated in 0 structures by 0.00 A. Peak 1050 from aliabs.peaks (3.91, 2.19, 31.74 ppm; 6.04 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 46 + HB2 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 HA TYR 112 - HB3 PRO 57 poor 5 87 25 22 6.2-9.5 9303/10500=16, 9301/10498=5 HA TYR 112 - HB2 MET 46 far 0 89 0 - 8.9-11.1 HD3 PRO 98 - HB3 PRO 57 far 0 91 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 1051 from aliabs.peaks (2.19, 2.19, 31.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 Peak 1052 from aliabs.peaks (2.72, 2.19, 31.74 ppm; 6.15 A): 2 out of 7 assignments used, quality = 1.00: * HB3 MET 46 + HB2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 43 + HB2 MET 46 OK 76 81 95 100 4.7-7.2 3.0/971=90, 8176/6400=34...(18) HB3 ASP 16 - HB3 PRO 57 far 0 84 0 - 8.1-17.0 HB2 ASN 54 - HB3 PRO 57 far 0 82 0 - 8.9-12.7 HG3 MET 113 - HB3 PRO 57 far 0 72 0 - 9.1-14.1 HB2 ASN 54 - HB2 MET 46 far 0 83 0 - 9.7-13.1 HB3 ASP 13 - HB3 PRO 57 far 0 99 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 1053 from aliabs.peaks (2.40, 2.19, 31.74 ppm; 4.67 A): 2 out of 11 assignments used, quality = 1.00: * HG2 MET 46 + HB2 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 46 + HB2 MET 46 OK 78 78 100 100 1.9-3.1 4.2=100 HG2 MET 59 - HB3 PRO 57 far 5 100 5 - 4.0-8.7 HB3 PRO 118 - HB2 MET 46 far 5 92 5 - 5.2-7.9 HG3 MET 59 - HB3 PRO 57 far 0 100 0 - 5.7-9.4 HG2 GLN 47 - HB2 MET 46 far 0 71 0 - 5.8-8.4 HG3 GLN 47 - HB2 MET 46 far 0 71 0 - 5.8-7.8 QE MET 46 - HB3 PRO 57 far 0 77 0 - 7.4-10.0 HG3 GLN 25 - HB3 PRO 57 far 0 100 0 - 9.6-13.2 HG3 MET 11 - HB2 MET 46 far 0 65 0 - 9.8-34.6 HG2 GLN 25 - HB3 PRO 57 far 0 62 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1055 from aliabs.peaks (2.42, 2.19, 31.74 ppm; 4.64 A): 2 out of 9 assignments used, quality = 1.00: * QE MET 46 + HB2 MET 46 OK 100 100 100 100 1.9-3.1 4.2=100 HG2 MET 46 + HB2 MET 46 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 PRO 118 - HB2 MET 46 far 5 99 5 - 5.2-7.9 HG2 MET 59 - HB3 PRO 57 far 4 72 5 - 4.0-8.7 HG3 MET 59 - HB3 PRO 57 far 0 79 0 - 5.7-9.4 HG2 GLN 47 - HB2 MET 46 far 0 100 0 - 5.8-8.4 HG3 GLN 47 - HB2 MET 46 far 0 100 0 - 5.8-7.8 QE MET 46 - HB3 PRO 57 far 0 100 0 - 7.4-10.0 HG3 GLN 25 - HB3 PRO 57 far 0 79 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 1060 from aliabs.peaks (2.19, 2.72, 31.74 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HB3 MET 46 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 1061 from aliabs.peaks (2.72, 2.72, 31.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 46 + HB3 MET 46 OK 100 100 - 100 Peak 1062 from aliabs.peaks (2.40, 2.72, 31.74 ppm; 5.39 A): 3 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HB3 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 46 + HB3 MET 46 OK 78 78 100 100 1.9-3.1 4.2=100 HB3 PRO 118 + HB3 MET 46 OK 46 92 70 72 5.2-7.9 ~11504=22, ~2213=20...(12) HG3 GLN 47 - HB3 MET 46 far 7 71 10 - 5.6-8.2 HG2 GLN 47 - HB3 MET 46 far 7 71 10 - 5.6-8.5 Violated in 0 structures by 0.00 A. Peak 1064 from aliabs.peaks (2.42, 2.72, 31.74 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + HB3 MET 46 OK 100 100 100 100 1.9-3.1 4.2=100 HG2 MET 46 + HB3 MET 46 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 PRO 118 - HB3 MET 46 poor 16 99 25 64 5.2-7.9 ~11504=18, ~2213=17...(12) HG3 GLN 47 - HB3 MET 46 far 5 100 5 - 5.6-8.2 HG2 GLN 47 - HB3 MET 46 far 5 100 5 - 5.6-8.5 Violated in 0 structures by 0.00 A. Peak 1070 from aliabs.peaks (2.40, 2.40, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 46 + HG2 MET 46 OK 100 100 - 100 Peak 1071 from aliabs.peaks (3.21, 2.40, 34.70 ppm; 5.72 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 46 + HG2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 39 - HG2 MET 46 far 0 92 0 - 7.0-9.7 HB3 TYR 117 - HG2 MET 46 far 0 100 0 - 7.1-10.5 HD2 ARG 55 - HG2 MET 46 far 0 95 0 - 8.7-15.4 HD3 ARG 55 - HG2 MET 46 far 0 87 0 - 9.3-16.3 Violated in 0 structures by 0.00 A. Peak 1072 from aliabs.peaks (2.42, 2.40, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HG2 MET 46 + HG2 MET 46 OK 78 78 - 100 Reference assignment not found: QE MET 46 - HG2 MET 46 Peak 1075 from aliabs.peaks (3.91, 3.21, 34.70 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HG3 MET 46 OK 100 100 100 100 3.5-3.8 4.1=100 HA TYR 112 - HG3 MET 46 far 0 89 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1076 from aliabs.peaks (2.19, 3.21, 34.70 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 46 + HG3 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1077 from aliabs.peaks (2.72, 3.21, 34.70 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 81 81 100 100 3.8-5.1 ~971=69, ~10486=67...(18) HB2 ASN 54 - HG3 MET 46 far 0 83 0 - 8.4-12.0 HB3 ASP 40 - HG3 MET 46 far 0 60 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1078 from aliabs.peaks (2.40, 3.21, 34.70 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 46 + HG3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HG3 MET 46 OK 78 78 100 100 2.6-3.4 3.3=100 HG3 GLN 47 - HG3 MET 46 poor 18 71 25 - 3.8-8.4 HG2 GLN 47 - HG3 MET 46 far 11 71 15 - 3.8-8.7 HB3 PRO 118 - HG3 MET 46 far 0 92 0 - 7.4-9.7 HG3 MET 11 - HG3 MET 46 far 0 65 0 - 8.4-33.9 Violated in 0 structures by 0.00 A. Peak 1079 from aliabs.peaks (3.21, 3.21, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 46 + HG3 MET 46 OK 100 100 - 100 Peak 1080 from aliabs.peaks (2.42, 3.21, 34.70 ppm; 5.64 A): 4 out of 6 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 2.6-3.4 3.3=100 HG2 MET 46 + HG3 MET 46 OK 78 78 100 100 1.8-1.8 1.8=100 HG3 GLN 47 + HG3 MET 46 OK 68 100 90 75 3.8-8.4 4.9/6403=42, 4.9/1074=19...(10) HG2 GLN 47 + HG3 MET 46 OK 52 100 75 69 3.8-8.7 4.9/6403=42, 4.9/1074=19...(9) HB3 PRO 118 - HG3 MET 46 far 0 99 0 - 7.4-9.7 HG2 MET 11 - HG3 MET 46 far 0 87 0 - 9.8-33.6 Violated in 0 structures by 0.00 A. Peak 1082 from aliabs.peaks (8.55, 2.42, 18.74 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 4.3-4.7 2.9/1083=69, 9795/3.3=69...(15) H ASP 40 - QE MET 46 far 0 63 0 - 9.4-10.2 Violated in 16 structures by 0.08 A. Peak 1083 from aliabs.peaks (3.91, 2.42, 18.74 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 3.9-4.3 3.0/1084=72, 3.0/1085=68...(15) HA TYR 112 - QE MET 46 far 0 89 0 - 6.5-7.4 Violated in 5 structures by 0.01 A. Peak 1084 from aliabs.peaks (2.19, 2.42, 18.74 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.98: * HB2 MET 46 + QE MET 46 OK 98 100 100 98 1.9-3.1 1.8/1085=67, 4.2=58...(12) HB2 MET 113 - QE MET 46 far 0 100 0 - 6.6-8.5 HB3 PRO 57 - QE MET 46 far 0 100 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1085 from aliabs.peaks (2.72, 2.42, 18.74 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.99: * HB3 MET 46 + QE MET 46 OK 99 100 100 99 1.9-3.1 1.8/1084=78, 4.2=69...(14) HB3 PHE 43 - QE MET 46 far 4 81 5 - 4.5-6.0 HB2 ASN 54 - QE MET 46 far 0 83 0 - 6.9-8.7 HG3 MET 113 - QE MET 46 far 0 73 0 - 7.4-9.1 HB3 GLU 120 - QE MET 46 far 0 100 0 - 8.4-11.6 HB3 TYR 70 - QE MET 46 far 0 100 0 - 8.6-10.2 HB3 CYS 121 - QE MET 46 far 0 92 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 1086 from aliabs.peaks (2.40, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: QE MET 46 + QE MET 46 OK 78 78 - 100 Reference assignment not found: HG2 MET 46 - QE MET 46 Peak 1087 from aliabs.peaks (3.21, 2.42, 18.74 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 46 + QE MET 46 OK 100 100 100 100 2.6-3.4 3.3=100 HB3 TYR 117 - QE MET 46 far 10 100 10 - 3.7-6.7 HD2 ARG 55 - QE MET 46 far 0 95 0 - 6.3-11.3 HD3 ARG 55 - QE MET 46 far 0 87 0 - 6.6-11.7 HA LEU 39 - QE MET 46 far 0 92 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 1088 from aliabs.peaks (2.42, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 46 + QE MET 46 OK 100 100 - 100 Peak 1091 from aliabs.peaks (3.81, 3.81, 59.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 47 + HA GLN 47 OK 100 100 - 100 Peak 1092 from aliabs.peaks (2.36, 3.81, 59.57 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.4-3.0 2.9=100 HG3 MET 11 - HA GLN 47 far 0 92 0 - 5.8-35.4 Violated in 0 structures by 0.00 A. Peak 1093 from aliabs.peaks (2.33, 3.81, 59.57 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 1094 from aliabs.peaks (2.42, 3.81, 59.57 ppm; 3.68 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 HG2 MET 46 + HA GLN 47 OK 38 71 65 82 3.0-6.4 ~6400=21, 6402/2.9=19...(19) QE MET 46 + HA GLN 47 OK 30 100 40 75 4.0-5.5 10684/2.9=21...(18) HG2 MET 11 - HA GLN 47 far 0 92 0 - 7.3-35.3 HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1095 from aliabs.peaks (2.42, 3.81, 59.57 ppm; 3.68 A): 4 out of 6 assignments used, quality = 1.00: HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 HG2 MET 46 + HA GLN 47 OK 38 71 65 82 3.0-6.4 ~6400=21, 6402/2.9=19...(19) QE MET 46 + HA GLN 47 OK 30 100 40 75 4.0-5.5 10684/2.9=21...(18) HG2 MET 11 - HA GLN 47 far 0 92 0 - 7.3-35.3 HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1099 from aliabs.peaks (4.46, 2.36, 28.08 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.99: * HA SER 44 + HB2 GLN 47 OK 99 100 100 99 3.6-4.5 6395/4.0=64, 997=56...(13) HA ASP 41 - HB2 GLN 47 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1101 from aliabs.peaks (3.81, 2.36, 28.08 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.2-2.5 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 90 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 1102 from aliabs.peaks (2.36, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 47 + HB2 GLN 47 OK 100 100 - 100 Peak 1103 from aliabs.peaks (2.33, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLN 47 + HB2 GLN 47 OK 78 78 - 100 Reference assignment not found: HB3 GLN 47 - HB2 GLN 47 Peak 1104 from aliabs.peaks (2.42, 2.36, 28.08 ppm; 3.94 A): 3 out of 5 assignments used, quality = 1.00: HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 MET 46 + HB2 GLN 47 OK 25 71 65 54 3.4-7.2 6402/4.0=17...(14) QE MET 46 - HB2 GLN 47 far 5 100 5 - 4.8-6.6 HG2 MET 11 - HB2 GLN 47 far 0 92 0 - 5.5-35.3 Violated in 0 structures by 0.00 A. Peak 1105 from aliabs.peaks (2.42, 2.36, 28.08 ppm; 3.94 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 MET 46 + HB2 GLN 47 OK 25 71 65 54 3.4-7.2 6402/4.0=17...(14) QE MET 46 - HB2 GLN 47 far 5 100 5 - 4.8-6.6 HG2 MET 11 - HB2 GLN 47 far 0 92 0 - 5.5-35.3 Violated in 0 structures by 0.00 A. Peak 1109 from aliabs.peaks (4.46, 2.33, 28.08 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB3 GLN 47 OK 100 100 100 100 2.2-4.5 6395/4.0=69, 998=56...(13) HA ASP 41 - HB3 GLN 47 far 0 100 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1111 from aliabs.peaks (3.81, 2.33, 28.08 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 50 - HB3 GLN 47 far 0 90 0 - 5.6-8.8 Violated in 0 structures by 0.00 A. Peak 1112 from aliabs.peaks (2.36, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLN 47 + HB3 GLN 47 OK 78 78 - 100 Reference assignment not found: HB2 GLN 47 - HB3 GLN 47 Peak 1113 from aliabs.peaks (2.33, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 47 + HB3 GLN 47 OK 100 100 - 100 Peak 1114 from aliabs.peaks (2.42, 2.33, 28.08 ppm; 3.94 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 46 + HB3 GLN 47 OK 22 71 60 51 3.5-6.4 6402/4.0=17, 5.1/1118=9...(12) QE MET 46 - HB3 GLN 47 far 5 100 5 - 4.7-6.7 HG2 MET 11 - HB3 GLN 47 far 0 92 0 - 6.8-35.1 Violated in 0 structures by 0.00 A. Peak 1115 from aliabs.peaks (2.42, 2.33, 28.08 ppm; 3.94 A): 3 out of 5 assignments used, quality = 1.00: HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 46 + HB3 GLN 47 OK 22 71 60 51 3.5-6.4 6402/4.0=17, 5.1/1118=9...(12) QE MET 46 - HB3 GLN 47 far 5 100 5 - 4.7-6.7 HG2 MET 11 - HB3 GLN 47 far 0 92 0 - 6.8-35.1 Violated in 0 structures by 0.00 A. Peak 1119 from aliabs.peaks (7.99, 2.42, 33.14 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.1-4.5 4.9=100 H GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.1-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 1120 from aliabs.peaks (3.81, 2.42, 33.14 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 90 0 - 5.8-8.6 HA THR 110 - HG3 GLN 133 far 0 94 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1121 from aliabs.peaks (2.36, 2.42, 33.14 ppm; 3.94 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HG3 MET 11 - HG3 GLN 47 far 5 92 5 - 4.7-38.1 HG3 MET 11 - HG2 GLN 47 far 0 92 0 - 5.9-37.7 Violated in 0 structures by 0.00 A. Peak 1122 from aliabs.peaks (2.33, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1123 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 * HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1124 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG3 GLN 47 - HG2 GLN 47 Peak 1128 from aliabs.peaks (7.99, 2.42, 33.14 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.1-4.5 4.9=100 * H GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.1-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 1129 from aliabs.peaks (3.81, 2.42, 33.14 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.0-4.2 3.6=100 * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.3-3.8 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 90 0 - 5.8-8.6 HA THR 110 - HG3 GLN 133 far 0 94 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1130 from aliabs.peaks (2.36, 2.42, 33.14 ppm; 3.94 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HG3 MET 11 - HG3 GLN 47 far 5 92 5 - 4.7-38.1 HG3 MET 11 - HG2 GLN 47 far 0 92 0 - 5.9-37.7 Violated in 0 structures by 0.00 A. Peak 1131 from aliabs.peaks (2.33, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1132 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG2 GLN 47 - HG3 GLN 47 Peak 1133 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1138 from aliabs.peaks (3.96, 3.96, 59.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 48 + HA LYS 48 OK 100 100 - 100 HA GLU 75 + HA GLU 75 OK 55 55 - 100 Peak 1139 from aliabs.peaks (1.87, 3.96, 59.08 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HB3 LYS 76 - HA GLU 75 far 0 64 0 - 5.8-6.0 HB3 LEU 126 - HA GLU 75 far 0 66 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1140 from aliabs.peaks (1.87, 3.96, 59.08 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.3-2.8 3.0=100 HB3 LYS 76 - HA GLU 75 far 0 56 0 - 5.8-6.0 HB3 LEU 126 - HA GLU 75 far 0 59 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1141 from aliabs.peaks (1.44, 3.96, 59.08 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-4.0 1173=100, 1.8/1184=65...(35) HG LEU 126 - HA GLU 75 far 0 48 0 - 6.5-9.7 HG12 ILE 91 - HA GLU 75 far 0 68 0 - 9.9-10.9 Violated in 12 structures by 0.25 A. Peak 1142 from aliabs.peaks (1.61, 3.96, 59.08 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-4.2 1184=100, 1.8/1173=83...(35) HG3 ARG 49 - HA LYS 48 far 0 100 0 - 4.9-7.0 HB2 LEU 87 - HA GLU 75 far 0 67 0 - 8.7-11.4 Violated in 7 structures by 0.11 A. Peak 1143 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.91: * HD2 LYS 48 + HA LYS 48 OK 70 100 70 100 4.3-5.3 3.0/1173=72, 3.0/1184=69...(43) HD3 LYS 48 + HA LYS 48 OK 69 99 70 100 3.8-5.4 3.0/1173=72, 3.0/1184=69...(43) HG2 ARG 124 - HA GLU 75 far 0 63 0 - 7.0-9.0 HB VAL 71 - HA GLU 75 far 0 69 0 - 7.3-7.8 Violated in 9 structures by 0.12 A. Peak 1144 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.91: * HD3 LYS 48 + HA LYS 48 OK 70 100 70 100 3.8-5.4 3.0/1173=71, 3.0/1184=68...(43) HD2 LYS 48 + HA LYS 48 OK 69 99 70 100 4.3-5.3 3.0/1173=71, 3.0/1184=68...(43) HG2 ARG 124 - HA GLU 75 far 0 53 0 - 7.0-9.0 HB VAL 71 - HA GLU 75 far 0 66 0 - 7.3-7.8 Violated in 16 structures by 0.14 A. Peak 1145 from aliabs.peaks (2.95, 3.96, 59.08 ppm; 5.00 A): 3 out of 5 assignments used, quality = 0.99: * HE2 LYS 48 + HA LYS 48 OK 95 100 95 100 4.4-5.9 3.6/1173=86, 3.6/1184=83...(38) HE3 LYS 48 + HA LYS 48 OK 80 100 80 100 4.8-6.1 3.6/1173=86, 3.6/1184=83...(38) HA VAL 71 + HA GLU 75 OK 31 34 90 99 5.3-6.1 6786/2.9=48, ~8623=43...(11) HE2 LYS 85 - HA GLU 75 far 0 69 0 - 8.6-12.7 HE3 LYS 85 - HA GLU 75 far 0 66 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 1146 from aliabs.peaks (2.95, 3.96, 59.08 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.8-6.1 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.4-5.9 6.0=100 HE2 LYS 85 - HA GLU 75 far 0 69 0 - 8.6-12.7 HE3 LYS 85 - HA GLU 75 far 0 68 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 1148 from aliabs.peaks (4.22, 1.87, 31.89 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.99: HA PHE 45 + HB3 LYS 48 OK 98 98 100 100 3.2-4.4 1020=100, 10469/2.9=40...(10) HA LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.3-3.0 2.9=100 ! HA PHE 45 - HB2 LYS 48 far 10 100 10 - 4.6-5.6 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 7.7-9.0 HA LYS 85 - HB3 LYS 76 far 0 76 0 - 8.2-9.4 HA PHE 43 - HB2 LYS 48 far 0 83 0 - 9.3-10.4 HA PHE 67 - HB2 LYS 36 far 0 81 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1150 from aliabs.peaks (3.96, 1.87, 31.89 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-2.8 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HA LYS 86 - HB3 LYS 85 far 0 61 0 - 4.8-6.3 HA GLU 75 - HB3 LYS 76 far 0 70 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 76 far 0 71 0 - 7.9-8.9 HA3 GLY 94 - HB3 LYS 76 far 0 83 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1151 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 48 + HB2 LYS 48 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 80 80 - 100 HB3 LYS 85 + HB3 LYS 85 OK 74 74 - 100 Peak 1152 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 LYS 48 + HB2 LYS 48 OK 99 99 - 100 HB3 LYS 48 + HB3 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 93 93 - 100 HB3 LYS 76 + HB3 LYS 76 OK 71 71 - 100 HB3 LYS 85 + HB3 LYS 85 OK 70 70 - 100 Reference assignment not found: HB3 LYS 48 - HB2 LYS 48 Peak 1153 from aliabs.peaks (1.44, 1.87, 31.89 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.7-3.0 2.9=100 HG3 LYS 86 - HB3 LYS 85 far 3 51 5 - 4.4-6.3 HG12 ILE 91 - HB3 LYS 76 far 0 85 0 - 5.4-7.0 HG LEU 126 - HB3 LYS 76 far 0 62 0 - 7.0-10.6 HG12 ILE 91 - HB3 LYS 85 far 0 74 0 - 7.5-10.0 HG2 LYS 24 - HB2 LYS 36 far 0 92 0 - 8.5-12.6 HG3 LYS 86 - HB3 LYS 76 far 0 60 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1154 from aliabs.peaks (1.61, 1.87, 31.89 ppm; 4.00 A): 5 out of 9 assignments used, quality = 1.00: * HG3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-2.8 2.9=100 HB2 LEU 87 + HB3 LYS 76 OK 62 83 75 100 2.9-6.0 8880/8801=48, ~10772=39...(30) HG3 ARG 49 + HB2 LYS 48 OK 37 100 45 83 3.3-7.9 1274/4.3=45...(16) HG3 ARG 49 + HB3 LYS 48 OK 36 98 45 82 3.5-8.1 1274/4.3=45, 3493/3.8=16...(16) HB2 LEU 87 - HB3 LYS 85 poor 18 72 25 - 2.4-6.3 HG3 LYS 34 - HB2 LYS 36 far 0 82 0 - 6.4-10.2 HD2 LYS 24 - HB2 LYS 36 far 0 82 0 - 7.8-12.7 HB2 LEU 79 - HB3 LYS 76 far 0 66 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 1155 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.99 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.1-4.1 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.0-4.2 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.3-3.6 3.6=100 HB3 LEU 26 - HB2 LYS 36 far 0 74 0 - 6.6-10.3 HG2 ARG 89 - HB3 LYS 85 far 0 74 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 63 0 - 8.3-11.4 HG2 ARG 89 - HB3 LYS 76 far 0 85 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 85 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 79 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1156 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.1-4.1 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.4-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.0-4.2 3.6=100 HD2 LYS 86 - HB3 LYS 85 far 4 39 10 - 4.6-7.1 HB3 LEU 26 - HB2 LYS 36 far 0 58 0 - 6.6-10.3 HG2 ARG 89 - HB3 LYS 85 far 0 72 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 77 0 - 8.3-11.4 HG2 ARG 89 - HB3 LYS 76 far 0 83 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 83 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 68 0 - 9.4-11.8 HD2 LYS 86 - HB3 LYS 76 far 0 47 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1157 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.97 A): 9 out of 14 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.7 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 72 72 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 62 85 90 81 3.8-8.3 11509/2.9=37...(17) HE3 LYS 85 + HB3 LYS 76 OK 55 83 85 79 3.9-8.7 ~11509=29, 11509/2.9=19...(16) HB3 TYR 27 + HB2 LYS 36 OK 53 76 70 100 5.1-7.8 3.0/10970=79...(21) HB2 ASP 30 - HB2 LYS 36 far 0 69 0 - 8.2-12.5 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.5-10.5 HA VAL 71 - HB3 LYS 76 far 0 45 0 - 8.5-9.1 HB3 HIS 14 - HB2 LYS 36 far 0 50 0 - 8.8-27.8 HB2 HIS 14 - HB2 LYS 36 far 0 65 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1158 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.89 A): 9 out of 13 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.6-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 61 85 90 80 3.8-8.3 11509/2.9=36...(17) HE3 LYS 85 + HB3 LYS 76 OK 56 85 85 78 3.9-8.7 ~11509=28, 11509/2.9=19...(16) HB3 TYR 27 + HB2 LYS 36 OK 47 67 70 100 5.1-7.8 3.0/10970=79, ~10971=65...(21) HB2 ASP 30 - HB2 LYS 36 far 0 60 0 - 8.2-12.5 HB3 PHE 67 - HB2 LYS 36 far 0 91 0 - 8.5-10.5 HB3 HIS 14 - HB2 LYS 36 far 0 60 0 - 8.8-27.8 HB2 HIS 14 - HB2 LYS 36 far 0 55 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1160 from aliabs.peaks (4.22, 1.87, 31.89 ppm; 3.82 A): 3 out of 8 assignments used, quality = 1.00: * HA PHE 45 + HB3 LYS 48 OK 100 100 100 100 3.2-4.4 1020=99, 10469/2.9=40...(10) HA LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.7-2.9 3.0=100 HA LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.3-3.0 2.9=100 HA PHE 45 - HB2 LYS 48 far 10 98 10 - 4.6-5.6 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 7.7-9.0 HA LYS 85 - HB3 LYS 76 far 0 58 0 - 8.2-9.4 HA PHE 43 - HB2 LYS 48 far 0 78 0 - 9.3-10.4 HA PHE 67 - HB2 LYS 36 far 0 85 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1162 from aliabs.peaks (3.96, 1.87, 31.89 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-2.8 3.0=100 HA LYS 86 - HB3 LYS 85 far 0 54 0 - 4.8-6.3 HA3 GLY 94 - HB3 LYS 93 far 0 66 0 - 5.1-5.7 HA GLU 75 - HB3 LYS 76 far 0 53 0 - 5.8-6.0 HA LYS 86 - HB3 LYS 76 far 0 54 0 - 7.9-8.9 HA3 GLY 94 - HB3 LYS 76 far 0 65 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1163 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 48 + HB3 LYS 48 OK 99 99 - 100 HB2 LYS 48 + HB2 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 95 95 - 100 HB3 LYS 85 + HB3 LYS 85 OK 65 65 - 100 HB3 LYS 76 + HB3 LYS 76 OK 62 62 - 100 HB3 LYS 93 + HB3 LYS 93 OK 46 46 - 100 Reference assignment not found: HB2 LYS 48 - HB3 LYS 48 Peak 1164 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 48 + HB3 LYS 48 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 96 96 - 100 HB3 LYS 85 + HB3 LYS 85 OK 62 62 - 100 HB3 LYS 93 + HB3 LYS 93 OK 56 56 - 100 HB3 LYS 76 + HB3 LYS 76 OK 54 54 - 100 Peak 1165 from aliabs.peaks (1.44, 1.87, 31.89 ppm; 3.59 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-2.9 2.9=100 HG3 LYS 93 + HB3 LYS 93 OK 36 36 100 100 2.6-3.0 2.9=100 HG3 LYS 86 - HB3 LYS 85 far 2 44 5 - 4.4-6.3 HG12 ILE 91 - HB3 LYS 76 far 0 66 0 - 5.4-7.0 HG12 ILE 91 - HB3 LYS 93 far 0 68 0 - 6.5-8.3 HG LEU 126 - HB3 LYS 76 far 0 47 0 - 7.0-10.6 HG12 ILE 91 - HB3 LYS 85 far 0 65 0 - 7.5-10.0 HG2 LYS 24 - HB2 LYS 36 far 0 96 0 - 8.5-12.6 HG3 LYS 86 - HB3 LYS 76 far 0 45 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1166 from aliabs.peaks (1.61, 1.87, 31.89 ppm; 3.91 A): 5 out of 12 assignments used, quality = 1.00: * HG3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-3.0 2.9=100 HB2 LEU 87 + HB3 LYS 76 OK 48 65 75 100 2.9-6.0 8880/8801=46, ~10772=37...(30) HG3 ARG 49 + HB3 LYS 48 OK 36 100 45 80 3.5-8.1 1274/4.3=43, 3493/3.8=16...(16) HG3 ARG 49 + HB2 LYS 48 OK 36 98 45 81 3.3-7.9 1274/4.3=43...(16) HB2 LEU 87 - HB3 LYS 85 poor 16 64 25 - 2.4-6.3 HG3 LYS 34 - HB2 LYS 36 far 0 87 0 - 6.4-10.2 HB2 LEU 97 - HB3 LYS 93 far 0 64 0 - 6.7-9.7 HD2 LYS 24 - HB2 LYS 36 far 0 87 0 - 7.8-12.7 HB2 LEU 79 - HB3 LYS 76 far 0 50 0 - 7.9-9.1 HB2 LEU 87 - HB3 LYS 93 far 0 66 0 - 8.8-10.5 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1167 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 5 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.3-3.6 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.1-4.1 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.6-3.8 3.4=100 HG2 ARG 89 - HB3 LYS 93 lone 0 68 55 0 4.1-7.9 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 6.2-9.0 HG LEU 97 - HB3 LYS 93 far 0 53 0 - 6.5-9.4 HB3 LEU 26 - HB2 LYS 36 far 0 78 0 - 6.6-10.3 HG2 ARG 89 - HB3 LYS 85 far 0 66 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 67 0 - 8.3-11.4 HB2 MET 68 - HB3 LYS 93 far 0 66 0 - 8.5-10.1 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 61 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1168 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 5 out of 17 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.0-4.2 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.1-4.1 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.4-3.5 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.6-3.8 3.4=100 HD2 LYS 86 - HB3 LYS 85 far 3 34 10 - 4.6-7.1 HG2 ARG 89 - HB3 LYS 93 lone 0 66 55 0 4.1-7.9 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 6.2-9.0 HG LEU 97 - HB3 LYS 93 far 0 62 0 - 6.5-9.4 HB3 LEU 26 - HB2 LYS 36 far 0 62 0 - 6.6-10.3 HG2 ARG 89 - HB3 LYS 85 far 0 63 0 - 7.8-12.2 HG LEU 26 - HB2 LYS 36 far 0 82 0 - 8.3-11.4 HB2 MET 68 - HB3 LYS 93 far 0 68 0 - 8.5-10.1 HG2 ARG 89 - HB3 LYS 76 far 0 64 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 64 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 51 0 - 9.4-11.8 HD2 LYS 86 - HB3 LYS 76 far 0 35 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1169 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.88 A): 11 out of 16 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-4.8 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.9 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.4-4.6 4.8=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 3.9-5.5 5.1=100 HB3 TYR 27 + HB2 LYS 36 OK 56 80 70 100 5.1-7.8 3.0/10970=86...(21) HE2 LYS 85 + HB3 LYS 76 OK 47 66 90 79 3.8-8.3 11509/2.9=36...(17) HE3 LYS 85 + HB3 LYS 76 OK 42 64 85 77 3.9-8.7 ~11509=28, 11509/2.9=19...(16) HB2 ASP 30 - HB2 LYS 36 far 0 74 0 - 8.2-12.5 HB3 PHE 67 - HB2 LYS 36 far 0 96 0 - 8.5-10.5 HA VAL 71 - HB3 LYS 76 far 0 33 0 - 8.5-9.1 HB3 HIS 14 - HB2 LYS 36 far 0 54 0 - 8.8-27.8 HB2 HIS 14 - HB2 LYS 36 far 0 69 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1170 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 6.23 A): 11 out of 15 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-4.8 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-4.5 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 4.0-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 3.9-5.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.4-4.6 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 53 71 75 100 5.1-7.8 3.0/10970=89, ~10971=72...(21) HE2 LYS 85 + HB3 LYS 76 OK 48 66 90 81 3.8-8.3 11509/2.9=38, ~11509=16...(17) HE3 LYS 85 + HB3 LYS 76 OK 47 66 90 79 3.9-8.7 ~11509=31, 11509/2.9=20...(16) HB2 ASP 30 - HB2 LYS 36 far 0 64 0 - 8.2-12.5 HB3 PHE 67 - HB2 LYS 36 far 0 95 0 - 8.5-10.5 HB3 HIS 14 - HB2 LYS 36 far 0 64 0 - 8.8-27.8 HB2 HIS 14 - HB2 LYS 36 far 0 59 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 1173 from aliabs.peaks (3.96, 1.44, 25.35 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.4-4.0 1141=100, 1184/1.8=66...(35) Violated in 12 structures by 0.24 A. Peak 1174 from aliabs.peaks (1.87, 1.44, 25.35 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1175 from aliabs.peaks (1.87, 1.44, 25.35 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1176 from aliabs.peaks (1.44, 1.44, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG2 LYS 48 OK 100 100 - 100 Peak 1177 from aliabs.peaks (1.61, 1.44, 25.35 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 49 - HG2 LYS 48 poor 8 100 25 32 2.2-7.2 1274/4.9=12, 3493/1172=6...(8) Violated in 0 structures by 0.00 A. Peak 1178 from aliabs.peaks (1.67, 1.44, 25.35 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=99, 1.8/1198=34...(48) HD3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-2.8 3.0=99, 1.8/1198=35...(48) Violated in 0 structures by 0.00 A. Peak 1179 from aliabs.peaks (1.67, 1.44, 25.35 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-2.8 3.0=96, 1.8/1198=35...(48) HD2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=96, 1.8/1198=34...(47) Violated in 0 structures by 0.00 A. Peak 1180 from aliabs.peaks (2.95, 1.44, 25.35 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-4.0 3.6=92, 1232/1.8=40...(46) HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.6-3.7 3.6=92, 1191/1.8=37...(46) HB2 TYR 119 - HG2 LYS 48 far 0 93 0 - 8.5-15.7 Violated in 0 structures by 0.00 A. Peak 1181 from aliabs.peaks (2.95, 1.44, 25.35 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.6-3.7 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.0-4.0 3.6=100 HB2 TYR 119 - HG2 LYS 48 far 0 97 0 - 8.5-15.7 Violated in 0 structures by 0.00 A. Peak 1184 from aliabs.peaks (3.96, 1.61, 25.35 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.5-4.2 1142=85, 1173/1.8=76...(35) Violated in 12 structures by 0.21 A. Peak 1185 from aliabs.peaks (1.87, 1.61, 25.35 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-2.8 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 79 0 - 6.4-10.2 Violated in 0 structures by 0.00 A. Peak 1186 from aliabs.peaks (1.87, 1.61, 25.35 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.7-3.0 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 80 0 - 6.4-10.2 Violated in 0 structures by 0.00 A. Peak 1187 from aliabs.peaks (1.44, 1.61, 25.35 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1188 from aliabs.peaks (1.61, 1.61, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG3 LYS 48 OK 100 100 - 100 HG3 LYS 34 + HG3 LYS 34 OK 70 70 - 100 Peak 1189 from aliabs.peaks (1.67, 1.61, 25.35 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HB VAL 71 - HG3 LYS 34 far 0 80 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 1190 from aliabs.peaks (1.67, 1.61, 25.35 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-2.9 3.0=100 HB VAL 71 - HG3 LYS 34 far 0 78 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 1191 from aliabs.peaks (2.95, 1.61, 25.35 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=84, 1.8/1232=35...(47) HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=84, 1.8/1232=39...(47) HB2 ASP 30 - HG3 LYS 34 far 0 58 0 - 6.0-10.8 HB3 PHE 67 - HG3 LYS 34 far 0 80 0 - 8.2-10.9 HA VAL 71 - HG3 LYS 34 far 0 41 0 - 8.5-13.8 HB2 TYR 119 - HG3 LYS 48 far 0 93 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 1192 from aliabs.peaks (2.95, 1.61, 25.35 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=100 HB2 ASP 30 - HG3 LYS 34 far 0 50 0 - 6.0-10.8 HB3 PHE 67 - HG3 LYS 34 far 0 79 0 - 8.2-10.9 HB2 TYR 119 - HG3 LYS 48 far 0 97 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 1195 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.90: * HA LYS 48 + HD2 LYS 48 OK 70 100 70 100 4.3-5.3 1173/3.0=72, 1184/3.0=69...(43) HA LYS 48 + HD3 LYS 48 OK 68 97 70 100 3.8-5.4 1173/3.0=72, 1184/3.0=69...(43) HA PHE 106 - HG13 ILE 136 far 0 92 0 - 5.3-8.3 HA3 GLY 94 - HD3 LYS 93 far 0 99 0 - 5.8-8.1 HA LYS 86 - HG13 ILE 136 far 0 83 0 - 8.9-10.9 Violated in 9 structures by 0.11 A. Peak 1196 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.52 A): 6 out of 8 assignments used, quality = 1.00: * HB2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.4-3.5 3.6=93, 2.9/1178=36...(61) HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.0-4.2 3.6=93, 2.9/1178=36...(64) HB2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.1-4.1 3.6=93, 2.9/1178=35...(60) HB3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.3-3.6 3.6=93, 2.9/1178=35...(62) HB3 LYS 93 + HD3 LYS 93 OK 78 78 100 100 2.6-3.8 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 68 68 100 100 3.5-3.9 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 68 0 - 7.8-8.7 HB3 GLN 111 - HG13 ILE 136 far 0 53 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1197 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.52 A): 5 out of 9 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.0-4.2 3.6=93, 2.9/1178=36...(64) HB2 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.4-3.5 3.6=93, 2.9/1178=36...(61) HB3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.6 3.6=93, 2.9/1178=36...(62) HB2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.1-4.1 3.6=93, 2.9/1178=36...(60) HB3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.6-3.8 3.4=100 HB3 ARG 89 - HD3 LYS 93 far 0 71 0 - 4.5-9.8 HB3 ARG 140 - HG13 ILE 136 far 0 81 0 - 7.8-8.7 HB ILE 101 - HD3 LYS 93 far 0 60 0 - 8.5-14.0 HB3 GLN 111 - HG13 ILE 136 far 0 68 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1198 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 2.84 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 99 100 100 99 2.2-3.0 3.0=88, 1178/1.8=35...(47) HG2 LYS 48 + HD3 LYS 48 OK 96 97 100 99 2.2-2.8 3.0=88, 1178/1.8=35...(48) HG3 LYS 93 + HD3 LYS 93 OK 63 63 100 100 2.9-3.0 3.0=88, 1.8/3052=68...(44) HG12 ILE 91 - HD3 LYS 93 far 0 100 0 - 7.5-11.5 HD2 LYS 114 - HG13 ILE 136 far 0 79 0 - 7.9-12.3 HG3 LYS 86 - HG13 ILE 136 far 0 70 0 - 9.0-12.7 HB3 LYS 114 - HG13 ILE 136 far 0 88 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1199 from aliabs.peaks (1.61, 1.67, 28.90 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 ARG 49 - HD3 LYS 48 poor 19 97 20 - 3.6-7.6 HG3 ARG 49 - HD2 LYS 48 poor 14 100 20 68 3.4-8.1 ~10751=16, 1274/1215=16...(13) HB2 LEU 97 - HD3 LYS 93 far 0 98 0 - 6.9-10.5 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 7.9-9.3 HG LEU 108 - HD3 LYS 93 far 0 99 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 1200 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 95 95 - 100 Peak 1201 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 48 + HD2 LYS 48 OK 99 99 - 100 HD3 LYS 93 + HD3 LYS 93 OK 99 99 - 100 HD3 LYS 48 + HD3 LYS 48 OK 97 97 - 100 HG13 ILE 136 + HG13 ILE 136 OK 94 94 - 100 Reference assignment not found: HD3 LYS 48 - HD2 LYS 48 Peak 1202 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.45 A): 6 out of 9 assignments used, quality = 1.00: * HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.4-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.7-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 7.9-10.9 HB2 TYR 119 - HD3 LYS 48 far 0 88 0 - 8.7-14.9 HB2 TYR 119 - HD2 LYS 48 far 0 93 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1203 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.35 A): 6 out of 9 assignments used, quality = 1.00: * HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 99 99 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.7-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.4-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 7.9-10.9 HB2 TYR 119 - HD3 LYS 48 far 0 93 0 - 8.7-14.9 HB2 TYR 119 - HD2 LYS 48 far 0 97 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1206 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 3.79 A): 2 out of 5 assignments used, quality = 0.90: * HA LYS 48 + HD3 LYS 48 OK 70 100 70 100 3.8-5.4 1173/3.0=66, 1184/3.0=63...(43) HA LYS 48 + HD2 LYS 48 OK 68 97 70 100 4.3-5.3 1173/3.0=66, 1184/3.0=63...(43) HA PHE 106 - HG13 ILE 136 far 0 88 0 - 5.3-8.3 HA3 GLY 94 - HD3 LYS 93 far 0 94 0 - 5.8-8.1 HA LYS 86 - HG13 ILE 136 far 0 78 0 - 8.9-10.9 Violated in 19 structures by 0.29 A. Peak 1207 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.47 A): 6 out of 8 assignments used, quality = 1.00: * HB2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.1-4.1 3.6=89, 2.9/1178=34...(60) HB3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.3-3.6 3.6=89, 2.9/1178=34...(62) HB2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.4-3.5 3.6=89, 2.9/1178=35...(61) HB3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.0-4.2 3.6=89, 2.9/1178=35...(64) HB3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.6-3.8 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 61 61 100 100 3.5-3.9 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 7.8-8.7 HB3 GLN 111 - HG13 ILE 136 far 0 50 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1208 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.47 A): 5 out of 9 assignments used, quality = 1.00: * HB3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=89, 2.9/1178=34...(62) HB2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.1-4.1 3.6=89, 2.9/1178=34...(60) HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.0-4.2 3.6=89, 2.9/1178=35...(64) HB2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.4-3.5 3.6=89, 2.9/1178=35...(61) HB3 LYS 93 + HD3 LYS 93 OK 83 83 100 100 2.6-3.8 3.4=100 HB3 ARG 89 - HD3 LYS 93 far 0 63 0 - 4.5-9.8 HB3 ARG 140 - HG13 ILE 136 far 0 77 0 - 7.8-8.7 HB ILE 101 - HD3 LYS 93 far 0 53 0 - 8.5-14.0 HB3 GLN 111 - HG13 ILE 136 far 0 64 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1209 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 2.90 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-2.8 3.0=93, 1178/1.8=36...(48) HG2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=93, 1178/1.8=36...(47) HG3 LYS 93 + HD3 LYS 93 OK 56 56 100 100 2.9-3.0 3.0=93, 1.8/3052=69...(45) HG12 ILE 91 - HD3 LYS 93 far 0 95 0 - 7.5-11.5 HD2 LYS 114 - HG13 ILE 136 far 0 75 0 - 7.9-12.3 HG3 LYS 86 - HG13 ILE 136 far 0 66 0 - 9.0-12.7 HB3 LYS 114 - HG13 ILE 136 far 0 84 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1210 from aliabs.peaks (1.61, 1.67, 28.90 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-2.9 3.0=100 HG3 ARG 49 - HD2 LYS 48 poor 19 97 20 - 3.4-8.1 HG3 ARG 49 - HD3 LYS 48 poor 14 100 20 69 3.6-7.6 1274/1215=18...(13) HB2 LEU 97 - HD3 LYS 93 far 0 92 0 - 6.9-10.5 HB2 LEU 79 - HG13 ILE 136 far 0 73 0 - 7.9-9.3 HG LEU 108 - HD3 LYS 93 far 0 93 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 1211 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HD3 LYS 48 OK 99 99 - 100 HD2 LYS 48 + HD2 LYS 48 OK 97 97 - 100 HD3 LYS 93 + HD3 LYS 93 OK 96 96 - 100 HG13 ILE 136 + HG13 ILE 136 OK 92 92 - 100 Reference assignment not found: HD2 LYS 48 - HD3 LYS 48 Peak 1212 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 48 + HD3 LYS 48 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HD3 LYS 93 + HD3 LYS 93 OK 93 93 - 100 HG13 ILE 136 + HG13 ILE 136 OK 90 90 - 100 Peak 1213 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.35 A): 6 out of 9 assignments used, quality = 1.00: * HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 92 0 - 7.9-10.9 HB2 TYR 119 - HD3 LYS 48 far 0 93 0 - 8.7-14.9 HB2 TYR 119 - HD2 LYS 48 far 0 88 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1214 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.57 A): 6 out of 9 assignments used, quality = 1.00: * HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 95 95 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 93 93 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 91 0 - 7.9-10.9 HB2 TYR 119 - HD3 LYS 48 far 0 97 0 - 8.7-14.9 HB2 TYR 119 - HD2 LYS 48 far 0 93 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1217 from aliabs.peaks (3.96, 2.95, 41.80 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.88: * HA LYS 48 + HE2 LYS 48 OK 80 100 80 100 4.4-5.9 1173/3.6=74, 1184/3.6=72...(38) HA LYS 48 + HE3 LYS 48 OK 40 99 40 100 4.8-6.1 1173/3.6=74, 1184/3.6=72...(38) HA3 GLY 94 - HE3 LYS 93 far 0 88 0 - 6.3-9.5 HA3 GLY 94 - HE2 LYS 93 far 0 99 0 - 6.6-9.6 HA LYS 86 - HE3 LYS 85 far 0 85 0 - 7.1-9.4 HA LYS 86 - HE2 LYS 85 far 0 90 0 - 7.1-9.6 HA GLU 75 - HE2 LYS 85 far 0 88 0 - 8.6-12.7 HA GLU 75 - HE3 LYS 85 far 0 83 0 - 9.0-13.7 Violated in 13 structures by 0.17 A. Peak 1218 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.55 A): 12 out of 14 assignments used, quality = 1.00: * HB2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-4.5 4.9=81, 2.9/1232=45...(49) HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=84, 2640/2.9=42...(54) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-4.6 4.9=81, 2.9/1232=45...(52) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-4.8 4.9=81, 2.9/1191=43...(49) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.6-4.7 4.9=81, 2.9/1191=43...(52) HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-4.6 4.8=84, 2640/2.9=42...(54) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 4.0-4.9 5.1=70, ~3069=61...(59) HB2 LYS 93 + HE2 LYS 93 OK 65 68 95 100 3.7-5.5 5.1=70, ~3070=57...(59) HB3 LYS 93 + HE3 LYS 93 OK 61 64 95 100 3.9-5.5 5.1=70, ~3069=61...(59) HB2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 3.7-5.1 5.1=70, ~3070=57...(60) HB3 LYS 76 + HE2 LYS 85 OK 48 97 70 71 3.8-8.3 2.9/11509=25...(17) HB3 LYS 76 + HE3 LYS 85 OK 35 93 55 68 3.9-8.7 ~11509=18, 2.9/11509=13...(16) HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 94 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 1219 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.54 A): 10 out of 17 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.6-4.6 4.9=81, 2.9/1232=45...(52) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.5 4.9=81, 2.9/1232=45...(49) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.6-4.7 4.9=81, 2.9/1191=43...(52) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.7-4.8 4.9=81, 2.9/1191=43...(49) HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.4-4.6 4.8=83, 2640/2.9=41...(54) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.4-4.6 4.8=83, 2640/2.9=41...(54) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 4.0-4.9 5.1=69, 3070/3.0=68...(59) HB3 LYS 93 + HE3 LYS 93 OK 65 76 85 100 3.9-5.5 5.1=69, 3070/3.0=68...(60) HB3 LYS 76 + HE2 LYS 85 OK 41 90 65 70 3.8-8.3 2.9/11509=24...(17) HB3 LYS 76 + HE3 LYS 85 OK 31 85 55 67 3.9-8.7 ~11509=18, 2.9/11509=13...(16) HB3 ARG 89 - HE2 LYS 93 far 0 71 0 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 0 57 0 - 6.5-11.7 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 88 0 - 8.6-12.7 HB ILE 101 - HE2 LYS 93 far 0 60 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 65 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1220 from aliabs.peaks (1.44, 2.95, 41.80 ppm; 3.52 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.0-4.0 3.6=95, 1.8/1232=41...(46) HG2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.6-3.7 3.6=95, 1.8/1191=38...(46) HG3 LYS 93 + HE2 LYS 93 OK 63 63 100 100 2.1-3.7 3.8=80, 1.8/3054=36...(46) HG3 LYS 93 + HE3 LYS 93 OK 50 50 100 100 2.0-3.6 3.8=80, 1.8/3054=37...(46) HG3 LYS 86 - HE3 LYS 85 far 0 72 0 - 6.7-9.3 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 6.8-9.6 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 97 0 - 8.4-12.3 HG LEU 126 - HE2 LYS 85 far 0 80 0 - 8.5-14.5 HG12 ILE 91 - HE2 LYS 93 far 0 100 0 - 9.5-13.1 HG LEU 126 - HE3 LYS 85 far 0 75 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1221 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-3.6 3.6=86, 1191/1.8=36...(43) HG3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.0-4.2 3.6=86, 1191/1.8=36...(43) HG3 ARG 49 - HE3 LYS 48 far 15 99 15 - 3.2-9.8 HB2 LEU 87 - HE2 LYS 85 far 15 99 15 - 2.9-8.7 HB2 LEU 87 - HE3 LYS 85 far 10 96 10 - 3.3-8.4 HG3 ARG 49 - HE2 LYS 48 far 5 100 5 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 98 0 - 7.9-12.8 HB2 LEU 97 - HE3 LYS 93 far 0 85 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1222 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.35 A): 6 out of 13 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.7-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 89 89 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 5 100 5 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 90 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 87 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 72 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1223 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.34 A): 6 out of 15 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 5 99 5 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 5.6-9.5 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 6.9-10.1 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 8.0-10.0 HB2 LEU 95 - HE3 LYS 93 far 0 87 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 99 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 83 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1224 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 95 95 - 100 HE3 LYS 93 + HE3 LYS 93 OK 83 83 - 100 Peak 1225 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 Reference assignment not found: HE3 LYS 48 - HE2 LYS 48 Peak 1228 from aliabs.peaks (3.96, 2.95, 41.80 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: * HA LYS 48 + HE3 LYS 48 OK 100 100 100 100 4.8-6.1 6.0=100 HA LYS 48 + HE2 LYS 48 OK 99 99 100 100 4.4-5.9 6.0=100 HA LYS 86 + HE3 LYS 85 OK 54 89 60 100 7.1-9.4 ~6974=74, ~10046=67...(11) HA3 GLY 94 + HE3 LYS 93 OK 47 96 50 99 6.3-9.5 9046/5.9=66, ~10108=63...(7) HA3 GLY 94 + HE2 LYS 93 OK 34 99 35 99 6.6-9.6 9046/5.9=66, ~10108=63...(7) HA LYS 86 - HE2 LYS 85 poor 18 90 20 - 7.1-9.6 HA GLU 75 - HE2 LYS 85 far 0 88 0 - 8.6-12.7 HA GLU 75 - HE3 LYS 85 far 0 88 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 1229 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.69 A): 12 out of 14 assignments used, quality = 1.00: * HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.5 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.6-4.7 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.6-4.6 4.9=100 HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 4.0-4.9 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 3.9-5.5 5.1=100 HB3 LYS 76 + HE2 LYS 85 OK 72 97 90 82 3.8-8.3 2.9/11509=35...(17) HB2 LYS 93 + HE2 LYS 93 OK 67 67 100 100 3.7-5.5 5.1=100 HB3 LYS 76 + HE3 LYS 85 OK 66 97 85 80 3.9-8.7 ~11509=27, 2.9/11509=18...(16) HB2 LYS 93 + HE3 LYS 93 OK 63 63 100 100 3.7-5.1 5.1=100 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 1230 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.67 A): 10 out of 17 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.6-4.7 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-4.6 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-4.8 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.3-4.5 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.4-4.6 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-4.6 4.8=100 HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 4.0-4.9 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 85 85 100 100 3.9-5.5 5.1=100 HB3 LYS 76 + HE2 LYS 85 OK 66 90 90 81 3.8-8.3 2.9/11509=35...(17) HB3 LYS 76 + HE3 LYS 85 OK 60 89 85 79 3.9-8.7 ~11509=27, 2.9/11509=18...(16) HB3 ARG 89 - HE2 LYS 93 far 7 70 10 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 3 65 5 - 6.5-11.7 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 92 0 - 8.6-12.7 HB ILE 101 - HE2 LYS 93 far 0 59 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 70 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1231 from aliabs.peaks (1.44, 2.95, 41.80 ppm; 3.88 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.6-3.7 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.0-4.0 3.6=100 HG3 LYS 93 + HE2 LYS 93 OK 62 62 100 100 2.1-3.7 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 58 58 100 100 2.0-3.6 3.8=100 HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.7-9.3 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 6.8-9.6 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 100 0 - 8.4-12.3 HG LEU 126 - HE2 LYS 85 far 0 80 0 - 8.5-14.5 HG12 ILE 91 - HE2 LYS 93 far 0 100 0 - 9.5-13.1 HG LEU 126 - HE3 LYS 85 far 0 80 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1232 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.28 A): 2 out of 8 assignments used, quality = 1.00: HG3 LYS 48 + HE2 LYS 48 OK 99 99 100 99 2.3-3.6 3.6=77, 1191/1.8=34...(43) * HG3 LYS 48 + HE3 LYS 48 OK 89 100 90 99 2.0-4.2 3.6=77, 1191/1.8=34...(43) HG3 ARG 49 - HE3 LYS 48 far 15 100 15 - 3.2-9.8 HB2 LEU 87 - HE2 LYS 85 far 15 99 15 - 2.9-8.7 HB2 LEU 87 - HE3 LYS 85 far 10 99 10 - 3.3-8.4 HG3 ARG 49 - HE2 LYS 48 far 0 99 0 - 4.2-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 97 0 - 7.9-12.8 HB2 LEU 97 - HE3 LYS 93 far 0 94 0 - 9.1-12.2 Violated in 2 structures by 0.01 A. Peak 1233 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.94 A): 6 out of 13 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.7-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.4-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 10 100 10 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 97 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 97 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1234 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.92 A): 6 out of 15 assignments used, quality = 1.00: * HD3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.7-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 98 98 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 10 98 10 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 95 0 - 5.6-9.5 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 6.9-10.1 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 8.0-10.0 HB2 LEU 95 - HE3 LYS 93 far 0 95 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 98 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 92 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1235 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 Reference assignment not found: HE2 LYS 48 - HE3 LYS 48 Peak 1236 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 95 95 - 100 Peak 1239 from aliabs.peaks (4.27, 4.27, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 49 + HA ARG 49 OK 100 100 - 100 Peak 1240 from aliabs.peaks (1.74, 4.27, 55.41 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1241 from aliabs.peaks (1.36, 4.27, 55.41 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1242 from aliabs.peaks (1.40, 4.27, 55.41 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.2-3.9 3.9=84, 1.8/1243=53...(26) Violated in 17 structures by 0.09 A. Peak 1243 from aliabs.peaks (1.61, 4.27, 55.41 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-3.4 3.9=87, 1.8/1242=75...(19) HG3 LYS 48 + HA ARG 49 OK 36 100 40 89 3.3-6.6 1184/4.8=35, 6458/2.9=23...(17) Violated in 0 structures by 0.00 A. Peak 1244 from aliabs.peaks (2.08, 4.27, 55.41 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.1-5.4 3.0/1242=85, 5.2=82...(21) HG2 PRO 118 - HA ARG 49 far 0 71 0 - 6.7-9.6 HB2 PRO 52 - HA ARG 49 far 0 63 0 - 8.2-9.1 HG2 GLU 122 - HA ARG 49 far 0 97 0 - 8.3-12.3 Violated in 4 structures by 0.09 A. Peak 1245 from aliabs.peaks (3.08, 4.27, 55.41 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-5.1 3.0/1242=87, 5.2=87...(22) HA TYR 119 - HA ARG 49 far 0 65 0 - 9.2-12.7 Violated in 5 structures by 0.02 A. Peak 1248 from aliabs.peaks (4.27, 1.74, 30.11 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 50 - HB2 ARG 49 far 0 93 0 - 4.7-6.1 HA PRO 118 - HB2 ARG 49 far 0 60 0 - 6.5-8.8 HA ARG 140 - HB3 ARG 109 far 0 20 0 - 7.8-9.9 HA ALA 135 - HB3 ARG 109 far 0 38 0 - 8.9-10.3 HB THR 92 - HB3 ARG 109 far 0 30 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1249 from aliabs.peaks (1.74, 1.74, 30.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB2 ARG 49 OK 100 100 - 100 HB3 ARG 109 + HB3 ARG 109 OK 28 28 - 100 Peak 1250 from aliabs.peaks (1.36, 1.74, 30.11 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 + HB3 ARG 109 OK 22 22 100 100 1.8-1.8 1.8=100 HG LEU 132 - HB3 ARG 109 far 0 34 0 - 6.4-9.6 HB VAL 82 - HB3 ARG 109 far 0 20 0 - 6.6-9.1 HB2 LEU 69 - HB3 ARG 109 far 0 28 0 - 9.2-11.8 HG2 LYS 86 - HB3 ARG 109 far 0 21 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1251 from aliabs.peaks (1.40, 1.74, 30.11 ppm; 3.87 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 37 37 100 100 1.8-1.8 1.8=100 HG LEU 132 - HB3 ARG 109 far 0 28 0 - 6.4-9.6 HB VAL 82 - HB3 ARG 109 far 0 38 0 - 6.6-9.1 HB2 LEU 69 - HB3 ARG 109 far 0 34 0 - 9.2-11.8 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 9.6-12.4 HG LEU 116 - HB3 ARG 109 far 0 37 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1252 from aliabs.peaks (1.61, 1.74, 30.11 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 48 - HB2 ARG 49 far 15 100 15 - 3.1-8.4 HG LEU 108 - HB3 ARG 109 far 0 37 0 - 6.0-7.7 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 7.5-9.9 HB2 LEU 87 - HB3 ARG 109 far 0 38 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1253 from aliabs.peaks (2.08, 1.74, 30.11 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-4.1 3.7=100 HG2 PRO 118 - HB2 ARG 49 far 11 71 15 - 4.3-7.4 HG2 GLU 122 - HB2 ARG 49 far 0 97 0 - 6.7-11.5 HB2 PRO 52 - HB2 ARG 49 far 0 63 0 - 7.2-9.0 Violated in 1 structures by 0.00 A. Peak 1254 from aliabs.peaks (3.08, 1.74, 30.11 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.3-4.1 3.7=100 HA ALA 105 - HB3 ARG 109 poor 6 20 30 - 4.5-7.2 HB3 TRP 88 - HB3 ARG 109 far 0 38 0 - 5.6-8.4 HA TYR 119 - HB2 ARG 49 far 0 65 0 - 7.0-11.0 HE2 LYS 86 - HB3 ARG 109 far 0 33 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 1257 from aliabs.peaks (4.27, 1.36, 30.11 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 50 - HB3 ARG 49 far 14 93 15 - 4.7-6.3 HA PRO 118 - HB3 ARG 49 far 0 60 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 1258 from aliabs.peaks (1.74, 1.36, 30.11 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1259 from aliabs.peaks (1.36, 1.36, 30.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HB3 ARG 49 OK 100 100 - 100 Peak 1260 from aliabs.peaks (1.40, 1.36, 30.11 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1261 from aliabs.peaks (1.61, 1.36, 30.11 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 + HB3 ARG 49 OK 35 100 40 88 3.8-8.3 4.9/6465=47, 1252/1.8=23...(24) Violated in 0 structures by 0.00 A. Peak 1262 from aliabs.peaks (2.08, 1.36, 30.11 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.9-4.1 3.7=100 HG2 PRO 118 - HB3 ARG 49 poor 18 71 25 - 4.3-7.9 HG2 GLU 122 - HB3 ARG 49 far 0 97 0 - 6.5-11.1 HB2 PRO 52 - HB3 ARG 49 far 0 63 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 1263 from aliabs.peaks (3.08, 1.36, 30.11 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 65 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 1266 from aliabs.peaks (4.27, 1.40, 26.78 ppm; 4.24 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 49 + HG2 ARG 49 OK 100 100 100 100 3.2-3.9 3.9=100 HA2 GLY 50 + HG2 ARG 49 OK 27 93 30 96 4.1-7.3 2.9/6476=55, 3.6/8222=46...(8) HA PRO 118 - HG2 ARG 49 far 0 60 0 - 6.9-8.5 HA ALA 135 - HG LEU 132 far 0 56 0 - 7.3-8.0 HA PRO 118 - HG LEU 132 far 0 28 0 - 8.7-10.5 HA PRO 118 - HG LEU 116 far 0 54 0 - 9.4-10.2 HA3 GLY 78 - HG LEU 132 far 0 51 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1267 from aliabs.peaks (1.74, 1.40, 26.78 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 66 - HG LEU 116 far 8 76 10 - 3.2-6.0 HB3 ARG 109 - HG LEU 132 far 0 42 0 - 6.4-9.6 HG3 ARG 140 - HG LEU 132 far 0 57 0 - 9.3-11.3 HB3 ARG 109 - HG LEU 116 far 0 78 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1268 from aliabs.peaks (1.36, 1.40, 26.78 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 69 - HG LEU 116 far 4 78 5 - 4.5-6.5 HB2 ARG 109 - HG LEU 132 far 0 34 0 - 6.7-10.6 HB3 LEU 39 - HG LEU 116 far 0 89 0 - 8.0-10.4 HB VAL 82 - HG LEU 132 far 0 31 0 - 9.4-10.7 HB2 ARG 109 - HG LEU 116 far 0 64 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1269 from aliabs.peaks (1.40, 1.40, 26.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HG2 ARG 49 OK 100 100 - 100 HG LEU 116 + HG LEU 116 OK 94 94 - 100 HG LEU 132 + HG LEU 132 OK 42 42 - 100 Peak 1270 from aliabs.peaks (1.61, 1.40, 26.78 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 48 + HG2 ARG 49 OK 21 100 30 71 2.7-7.7 4.9/1265=24, 1252/3.0=11...(24) HB2 LEU 79 - HG LEU 132 far 0 42 0 - 6.0-8.4 HB2 LEU 79 - HG LEU 116 far 0 78 0 - 7.5-10.4 HB3 LEU 64 - HG LEU 116 far 0 87 0 - 7.8-9.9 HG LEU 108 - HG LEU 116 far 0 94 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1271 from aliabs.peaks (2.08, 1.40, 26.78 ppm; 4.17 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 + HG2 ARG 49 OK 41 71 60 97 4.2-6.1 ~10983=37, ~11511=32...(20) HB2 PRO 129 - HG LEU 132 far 0 56 0 - 5.5-6.7 HG2 GLU 122 - HG2 ARG 49 far 0 97 0 - 5.9-10.2 HB2 GLU 131 - HG LEU 132 far 0 57 0 - 6.8-7.9 HB2 PRO 52 - HG2 ARG 49 far 0 63 0 - 7.0-9.1 HG2 PRO 118 - HG LEU 116 far 0 64 0 - 7.2-8.8 HD2 ARG 49 - HG LEU 116 far 0 96 0 - 9.0-13.8 HB2 LEU 26 - HG LEU 116 far 0 96 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1272 from aliabs.peaks (3.08, 1.40, 26.78 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 65 0 - 6.4-9.9 HA TYR 119 - HG LEU 116 far 0 59 0 - 8.3-9.9 HD3 ARG 49 - HG LEU 116 far 0 96 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1275 from aliabs.peaks (4.27, 1.61, 26.78 ppm; 3.56 A): 4 out of 19 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.2-3.4 3.9=76, 1242/1.8=69...(19) HA SER 138 + HG2 ARG 141 OK 60 61 100 98 3.4-4.3 9717/2.8=56...(12) HA ARG 141 + HG2 ARG 141 OK 28 28 100 100 2.4-3.8 3.8=80, 2.9/7843=42...(21) HA2 GLY 50 + HG3 ARG 49 OK 21 93 25 91 3.8-7.2 3.6/8221=41, 2.9/6477=31...(9) HA ARG 141 - HG3 ARG 144 poor 13 32 40 - 3.1-11.9 HA ARG 141 - HG2 ARG 144 poor 8 24 35 - 3.5-11.7 HA GLU 142 - HG3 ARG 144 far 5 51 10 - 3.9-8.2 HA GLU 142 - HG2 ARG 141 far 5 45 10 - 3.2-6.6 HB THR 92 - HG LEU 108 far 4 77 5 - 4.4-6.4 HA ARG 140 - HG3 ARG 144 far 0 37 0 - 4.7-12.4 HA GLU 142 - HG2 ARG 144 far 0 39 0 - 4.8-9.3 HA ARG 140 - HG2 ARG 144 far 0 28 0 - 4.8-12.4 HA ARG 140 - HG2 ARG 141 far 0 33 0 - 6.0-6.9 HA PRO 118 - HG3 ARG 49 far 0 60 0 - 6.9-8.9 HA SER 138 - HG3 ARG 144 far 0 68 0 - 8.3-15.6 HA ALA 135 - HG2 ARG 141 far 0 59 0 - 8.4-9.9 HB THR 99 - HG LEU 108 far 0 92 0 - 8.4-14.1 HA SER 138 - HG2 ARG 144 far 0 53 0 - 8.5-15.8 HA LEU 95 - HG LEU 108 far 0 90 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 1276 from aliabs.peaks (1.74, 1.61, 26.78 ppm; 2.70 A): 3 out of 11 assignments used, quality = 0.99: * HB2 ARG 49 + HG3 ARG 49 OK 94 100 100 94 2.6-3.0 3.0=74, 6464/1274=25...(11) HB3 ARG 144 + HG3 ARG 144 OK 61 62 100 99 2.2-3.0 3.0=76, 4896/1.8=28...(38) HB3 ARG 144 + HG2 ARG 144 OK 47 48 100 99 2.3-3.0 3.0=76, 4897/1.8=29...(38) HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 4.2-8.4 HB3 ARG 109 - HG LEU 108 far 0 73 0 - 6.0-7.7 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 6.3-14.3 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 6.5-15.3 HG LEU 95 - HG LEU 108 far 0 75 0 - 6.5-9.7 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 6.6-14.5 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 8.5-10.8 HG LEU 66 - HG LEU 108 far 0 71 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1277 from aliabs.peaks (1.36, 1.61, 26.78 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 109 - HG LEU 108 far 0 60 0 - 6.0-7.4 QB ALA 60 - HG LEU 108 far 0 60 0 - 6.5-8.2 HB2 LEU 69 - HG LEU 108 far 0 73 0 - 7.3-8.4 HG2 LYS 86 - HG3 ARG 144 far 0 39 0 - 7.8-19.8 HB VAL 82 - HG LEU 108 far 0 55 0 - 9.0-10.7 HG2 LYS 86 - HG2 ARG 144 far 0 29 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 1278 from aliabs.peaks (1.40, 1.61, 26.78 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * HG2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG LEU 108 far 0 90 0 - 6.0-7.4 HB2 LEU 69 - HG LEU 108 far 0 84 0 - 7.3-8.4 HG2 LYS 86 - HG3 ARG 144 far 0 66 0 - 7.8-19.8 HB VAL 82 - HG LEU 108 far 0 91 0 - 9.0-10.7 HG2 LYS 86 - HG2 ARG 144 far 0 51 0 - 9.2-19.0 HG LEU 116 - HG LEU 108 far 0 90 0 - 9.3-12.1 HD2 LYS 114 - HG LEU 108 far 0 53 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1279 from aliabs.peaks (1.61, 1.61, 26.78 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HG3 ARG 49 OK 100 100 - 100 HG LEU 108 + HG LEU 108 OK 90 90 - 100 HG3 ARG 144 + HG3 ARG 144 OK 68 68 - 100 HG2 ARG 141 + HG2 ARG 141 OK 58 58 - 100 HG2 ARG 144 + HG2 ARG 144 OK 47 47 - 100 Peak 1280 from aliabs.peaks (2.08, 1.61, 26.78 ppm; 4.19 A): 1 out of 9 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 - HG3 ARG 49 poor 14 71 20 - 4.5-7.3 HB3 GLU 142 - HG3 ARG 144 far 3 58 5 - 3.4-9.0 HB3 GLU 142 - HG2 ARG 141 far 3 52 5 - 4.7-8.3 HB3 GLU 142 - HG2 ARG 144 far 2 45 5 - 3.0-10.5 HG2 GLU 122 - HG3 ARG 49 far 0 97 0 - 6.4-10.0 HG3 PRO 98 - HG LEU 108 far 0 60 0 - 6.8-11.6 HB2 PRO 52 - HG3 ARG 49 far 0 63 0 - 8.0-10.0 HB2 PRO 129 - HG3 ARG 49 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1281 from aliabs.peaks (3.08, 1.61, 26.78 ppm; 4.09 A): 2 out of 11 assignments used, quality = 1.00: * HD3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 105 + HG LEU 108 OK 55 55 100 100 3.5-4.5 9260/2.1=65, ~9221=53...(15) HB3 TRP 88 - HG LEU 108 far 0 91 0 - 5.3-7.2 HA TYR 119 - HG3 ARG 49 far 0 65 0 - 7.2-10.1 HE3 LYS 86 - HG3 ARG 144 far 0 57 0 - 7.2-17.5 HE2 LYS 86 - HG2 ARG 141 far 0 52 0 - 8.2-11.7 HE3 LYS 86 - HG2 ARG 141 far 0 51 0 - 8.6-12.0 HE3 LYS 86 - HG2 ARG 144 far 0 44 0 - 8.7-17.6 HE2 LYS 86 - HG3 ARG 144 far 0 58 0 - 8.9-18.0 HA ALA 105 - HG3 ARG 144 far 0 37 0 - 9.7-22.0 HB3 TRP 88 - HG3 ARG 144 far 0 66 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 1284 from aliabs.peaks (4.27, 2.08, 44.13 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD2 ARG 49 OK 100 100 100 100 3.1-5.4 5.2=100 HA PRO 118 + HD2 ARG 49 OK 51 60 85 99 4.9-7.9 ~11511=68, ~10984=61...(15) HA2 GLY 50 - HD2 ARG 49 far 14 93 15 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 1285 from aliabs.peaks (1.74, 2.08, 44.13 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.8-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1286 from aliabs.peaks (1.36, 2.08, 44.13 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.9-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1287 from aliabs.peaks (1.40, 2.08, 44.13 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 116 - HD2 ARG 49 far 0 99 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 1288 from aliabs.peaks (1.61, 2.08, 44.13 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 - HD2 ARG 49 far 10 100 10 - 4.4-9.0 Violated in 0 structures by 0.00 A. Peak 1289 from aliabs.peaks (2.08, 2.08, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 49 + HD2 ARG 49 OK 100 100 - 100 Peak 1290 from aliabs.peaks (3.08, 2.08, 44.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 119 - HD2 ARG 49 far 0 65 0 - 4.8-9.3 Violated in 0 structures by 0.00 A. Peak 1293 from aliabs.peaks (4.27, 3.08, 44.13 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.8-5.1 1245=100, 1242/3.0=88...(22) HA PRO 118 + HD3 ARG 49 OK 33 60 55 99 4.7-7.3 2.3/11511=80...(13) HA2 GLY 50 - HD3 ARG 49 far 0 93 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 1294 from aliabs.peaks (1.74, 3.08, 44.13 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1295 from aliabs.peaks (1.36, 3.08, 44.13 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1296 from aliabs.peaks (1.40, 3.08, 44.13 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 116 - HD3 ARG 49 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1297 from aliabs.peaks (1.61, 3.08, 44.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 48 - HD3 ARG 49 far 5 100 5 - 4.2-8.0 Violated in 0 structures by 0.00 A. Peak 1298 from aliabs.peaks (2.08, 3.08, 44.13 ppm; 3.53 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HD3 ARG 49 OK 37 71 55 96 2.6-5.6 1.8/10983=45...(24) HG2 GLU 122 - HD3 ARG 49 far 0 97 0 - 4.6-8.1 HB2 PRO 52 - HD3 ARG 49 far 0 63 0 - 8.8-10.9 HB2 PRO 129 - HD3 ARG 49 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1299 from aliabs.peaks (3.08, 3.08, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 49 + HD3 ARG 49 OK 100 100 - 100 Peak 1302 from aliabs.peaks (4.25, 4.25, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 50 + HA2 GLY 50 OK 100 100 - 100 Peak 1303 from aliabs.peaks (3.82, 4.25, 44.44 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 50 + HA2 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 47 - HA2 GLY 50 far 0 90 0 - 4.4-6.3 Violated in 0 structures by 0.00 A. Peak 1306 from aliabs.peaks (4.25, 3.82, 44.44 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 50 + HA3 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 49 - HA3 GLY 50 far 0 93 0 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 1307 from aliabs.peaks (3.82, 3.82, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 50 + HA3 GLY 50 OK 100 100 - 100 Peak 1310 from aliabs.peaks (4.72, 4.72, 56.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HA THR 51 OK 100 100 - 100 Peak 1311 from aliabs.peaks (4.36, 4.72, 56.39 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HA THR 51 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1312 from aliabs.peaks (0.97, 4.72, 56.39 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HA THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1314 from aliabs.peaks (4.72, 4.36, 69.71 ppm; 5.90 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.4-2.5 3.0=100 HA TYR 117 - HB THR 51 far 0 65 0 - 8.5-11.9 HA LEU 116 - HB THR 51 far 0 100 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1315 from aliabs.peaks (4.36, 4.36, 69.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HB THR 51 OK 100 100 - 100 Peak 1316 from aliabs.peaks (0.97, 4.36, 69.71 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HB THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1318 from aliabs.peaks (4.72, 0.97, 18.95 ppm; 5.90 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 51 + QG2 THR 51 OK 100 100 100 100 3.2-3.2 3.2=100 HA LEU 116 + QG2 THR 51 OK 24 100 65 37 5.7-7.6 4760/10648=26...(4) HA TYR 117 - QG2 THR 51 far 7 65 10 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 1319 from aliabs.peaks (4.36, 0.97, 18.95 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 51 + QG2 THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 56 - QG2 THR 51 far 0 90 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1320 from aliabs.peaks (0.97, 0.97, 18.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + QG2 THR 51 OK 100 100 - 100 Peak 1321 from aliabs.peaks (4.72, 3.27, 50.40 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD2 PRO 52 OK 100 100 100 100 2.1-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1323 from aliabs.peaks (4.72, 3.54, 50.40 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HD3 PRO 52 OK 100 100 100 100 2.3-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1325 from aliabs.peaks (4.10, 3.27, 50.40 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 53 + HD2 PRO 52 OK 57 76 95 79 5.7-6.7 9845/2.3=31, ~6494=17...(10) HD3 PRO 118 - HD2 PRO 52 far 0 93 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 1326 from aliabs.peaks (2.05, 3.27, 50.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 63 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 1327 from aliabs.peaks (1.94, 3.27, 50.40 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 * HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD2 PRO 52 far 0 65 0 - 8.8-34.7 Violated in 0 structures by 0.00 A. Peak 1328 from aliabs.peaks (1.94, 3.27, 50.40 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD2 PRO 52 far 0 68 0 - 8.8-34.7 Violated in 0 structures by 0.00 A. Peak 1329 from aliabs.peaks (2.00, 3.27, 50.40 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 11 - HD2 PRO 52 far 0 100 0 - 8.1-27.9 Violated in 0 structures by 0.00 A. Peak 1330 from aliabs.peaks (3.27, 3.27, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD2 PRO 52 OK 100 100 - 100 Peak 1331 from aliabs.peaks (3.54, 3.27, 50.40 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1333 from aliabs.peaks (4.10, 3.54, 50.40 ppm; 5.06 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 53 - HD3 PRO 52 far 4 76 5 - 5.9-6.9 HD3 PRO 118 - HD3 PRO 52 far 0 93 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1334 from aliabs.peaks (2.05, 3.54, 50.40 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 63 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 1335 from aliabs.peaks (1.94, 3.54, 50.40 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD3 PRO 52 far 0 65 0 - 7.9-35.7 Violated in 0 structures by 0.00 A. Peak 1336 from aliabs.peaks (1.94, 3.54, 50.40 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 MET 11 - HD3 PRO 52 far 0 68 0 - 7.9-35.7 Violated in 0 structures by 0.00 A. Peak 1337 from aliabs.peaks (2.00, 3.54, 50.40 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 11 - HD3 PRO 52 far 0 100 0 - 7.9-29.2 Violated in 0 structures by 0.00 A. Peak 1338 from aliabs.peaks (3.27, 3.54, 50.40 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1339 from aliabs.peaks (3.54, 3.54, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD3 PRO 52 OK 100 100 - 100 Peak 1341 from aliabs.peaks (4.10, 4.10, 62.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 52 + HA PRO 52 OK 100 100 - 100 Peak 1342 from aliabs.peaks (2.05, 4.10, 62.20 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HA PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 ARG 49 - HA PRO 52 far 0 63 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 1343 from aliabs.peaks (1.94, 4.10, 62.20 ppm; 4.88 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 MET 11 - HA PRO 52 far 0 65 0 - 6.8-33.0 HG2 PRO 12 - HA PRO 52 far 0 97 0 - 9.3-32.1 HB2 PRO 118 - HA PRO 52 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1344 from aliabs.peaks (1.94, 4.10, 62.20 ppm; 4.88 A): 2 out of 5 assignments used, quality = 1.00: HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 MET 11 - HA PRO 52 far 0 68 0 - 6.8-33.0 HG2 PRO 12 - HA PRO 52 far 0 97 0 - 9.3-32.1 HB2 PRO 118 - HA PRO 52 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1345 from aliabs.peaks (2.00, 4.10, 62.20 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 QE MET 11 - HA PRO 52 far 0 100 0 - 6.0-27.8 Violated in 0 structures by 0.00 A. Peak 1346 from aliabs.peaks (3.27, 4.10, 62.20 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1347 from aliabs.peaks (3.54, 4.10, 62.20 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HB2 PHE 45 - HA PRO 52 far 0 93 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 1349 from aliabs.peaks (4.10, 2.05, 32.05 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HB2 PRO 33 OK 63 63 100 100 3.0-3.0 3.0=100 HA LYS 34 - HB2 PRO 33 far 0 33 0 - 5.6-5.7 HA VAL 53 - HB2 PRO 52 far 0 76 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 1350 from aliabs.peaks (2.05, 2.05, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HB2 PRO 52 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 56 56 - 100 Peak 1351 from aliabs.peaks (1.94, 2.05, 32.05 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 11 - HB2 PRO 52 far 0 65 0 - 5.2-34.0 HB2 LYS 34 - HB2 PRO 33 far 0 38 0 - 7.0-7.3 HG2 PRO 12 - HB2 PRO 52 far 0 97 0 - 8.5-33.5 HG3 PRO 12 - HB2 PRO 52 far 0 93 0 - 8.9-34.9 Violated in 0 structures by 0.00 A. Peak 1352 from aliabs.peaks (1.94, 2.05, 32.05 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 11 - HB2 PRO 52 far 0 68 0 - 5.2-34.0 HB2 LYS 34 - HB2 PRO 33 far 0 40 0 - 7.0-7.3 HG2 PRO 12 - HB2 PRO 52 far 0 97 0 - 8.5-33.5 HG3 PRO 12 - HB2 PRO 52 far 0 92 0 - 8.9-34.9 Violated in 0 structures by 0.00 A. Peak 1353 from aliabs.peaks (2.00, 2.05, 32.05 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 11 - HB2 PRO 52 far 0 100 0 - 5.5-28.9 HB2 GLU 37 - HB2 PRO 33 far 0 38 0 - 6.0-7.7 HB3 GLU 37 - HB2 PRO 33 far 0 42 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 1354 from aliabs.peaks (3.27, 2.05, 32.05 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1355 from aliabs.peaks (3.54, 2.05, 32.05 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PHE 45 - HB2 PRO 52 far 0 93 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 1357 from aliabs.peaks (4.10, 1.94, 32.05 ppm; 3.77 A): 3 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HA THR 99 + HB3 PRO 98 OK 34 76 45 100 4.1-6.1 9158/2.3=55, 3.0/3273=42...(21) HA VAL 53 + HB3 PRO 52 OK 21 76 40 68 4.3-5.0 1325/3.0=12, 9845/2.3=11...(15) Violated in 0 structures by 0.00 A. Peak 1358 from aliabs.peaks (2.05, 1.94, 32.05 ppm; 3.02 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 98 + HB3 PRO 98 OK 80 80 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 76 76 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB3 PRO 98 far 0 78 0 - 5.6-12.0 HD2 ARG 49 - HB3 PRO 52 far 0 63 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 1359 from aliabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 70 70 - 100 Peak 1360 from aliabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 71 71 - 100 Reference assignment not found: HG2 PRO 52 - HB3 PRO 52 Peak 1361 from aliabs.peaks (2.00, 1.94, 32.05 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 11 - HB3 PRO 52 far 5 100 5 - 4.7-27.6 QE MET 59 - HB3 PRO 98 far 4 77 5 - 4.0-9.1 QE MET 11 - HB3 PRO 98 far 0 79 0 - 6.1-22.9 Violated in 0 structures by 0.00 A. Peak 1362 from aliabs.peaks (3.27, 1.94, 32.05 ppm; 6.65 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 ARG 89 - HB3 PRO 98 far 0 63 0 - 8.2-14.4 Violated in 0 structures by 0.00 A. Peak 1363 from aliabs.peaks (3.54, 1.94, 32.05 ppm; 6.29 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PHE 45 - HB3 PRO 52 far 0 93 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1365 from aliabs.peaks (4.10, 1.94, 27.30 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HA PRO 52 + HG2 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HA VAL 53 + HG2 PRO 52 OK 65 76 100 86 5.1-6.9 9845/1.8=56, 3.0/6494=36...(5) HA LEU 132 + HG13 ILE 83 OK 27 30 100 90 6.2-7.3 10010/2.1=74...(5) HA VAL 53 - HG2 PRO 12 far 0 64 0 - 8.8-28.1 HA PRO 52 - HG2 PRO 12 far 0 92 0 - 9.3-32.1 HA VAL 53 - HG3 PRO 12 far 0 51 0 - 9.4-29.5 HB THR 110 - HG13 ILE 83 far 0 53 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1366 from aliabs.peaks (2.05, 1.94, 27.30 ppm; 3.52 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HG2 PRO 12 far 0 89 0 - 4.4-21.7 HB3 GLN 62 - HG3 PRO 12 far 0 74 0 - 5.0-22.8 HG3 PRO 98 - HG2 PRO 12 far 0 91 0 - 8.0-25.5 HB2 PRO 52 - HG2 PRO 12 far 0 92 0 - 8.5-33.5 HG3 PRO 98 - HG3 PRO 12 far 0 77 0 - 8.7-26.3 HB2 PRO 52 - HG3 PRO 12 far 0 77 0 - 8.9-34.9 HD2 ARG 49 - HG2 PRO 52 far 0 63 0 - 9.3-12.2 HG2 PRO 98 - HG2 PRO 12 far 0 88 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 1367 from aliabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 86 86 - 100 HG3 PRO 12 + HG3 PRO 12 OK 67 67 - 100 HG13 ILE 83 + HG13 ILE 83 OK 51 51 - 100 Reference assignment not found: HB3 PRO 52 - HG2 PRO 52 Peak 1368 from aliabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 87 87 - 100 HG3 PRO 12 + HG3 PRO 12 OK 65 65 - 100 HG13 ILE 83 + HG13 ILE 83 OK 50 50 - 100 Peak 1369 from aliabs.peaks (2.00, 1.94, 27.30 ppm; 2.63 A): 3 out of 14 assignments used, quality = 1.00: * HG3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 + HG2 PRO 12 OK 72 91 90 89 2.2-4.1 11046/2.3=28...(17) QE MET 11 + HG3 PRO 12 OK 44 76 65 89 2.3-4.1 11046/2.3=28...(19) QE MET 113 - HG13 ILE 83 far 0 53 0 - 4.5-7.2 QE MET 11 - HG2 PRO 52 far 0 100 0 - 6.6-28.9 HB VAL 63 - HG2 PRO 12 far 0 91 0 - 7.1-15.6 HB VAL 63 - HG3 PRO 12 far 0 76 0 - 7.1-17.0 HG3 PRO 52 - HG2 PRO 12 far 0 92 0 - 8.7-32.6 HG3 PRO 52 - HG3 PRO 12 far 0 77 0 - 8.8-34.0 QE MET 59 - HG13 ILE 83 far 0 51 0 - 9.0-10.6 HB2 GLN 111 - HG13 ILE 83 far 0 52 0 - 9.4-12.2 QE MET 59 - HG2 PRO 12 far 0 89 0 - 9.5-19.1 HB2 GLU 90 - HG13 ILE 83 far 0 42 0 - 9.9-10.6 HB ILE 56 - HG3 PRO 12 far 0 68 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 1370 from aliabs.peaks (3.27, 1.94, 27.30 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 TRP 17 - HG3 PRO 12 far 2 45 5 - 5.4-15.6 HB2 TYR 112 - HG13 ILE 83 far 0 47 0 - 6.1-7.7 HB3 TRP 17 - HG2 PRO 12 far 0 57 0 - 6.7-15.4 Violated in 0 structures by 0.00 A. Peak 1371 from aliabs.peaks (3.54, 1.94, 27.30 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 77 - HG13 ILE 83 far 0 37 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1373 from aliabs.peaks (4.10, 2.00, 27.30 ppm; 4.54 A): 3 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HG3 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 110 + HB2 GLN 111 OK 63 97 65 99 4.9-5.7 3598/3.9=57, 9284/3.0=54...(18) HA VAL 53 + HG3 PRO 52 OK 40 76 80 65 4.9-6.6 1325/2.3=20, 9845=19...(7) HA VAL 53 - HB2 GLN 111 far 0 72 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 1374 from aliabs.peaks (2.05, 2.00, 27.30 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 - HG3 PRO 52 far 0 63 0 - 9.4-12.8 HG2 PRO 98 - HB2 GLN 111 far 0 95 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1375 from aliabs.peaks (1.94, 2.00, 27.30 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 67 0 - 5.2-8.6 HB3 MET 11 - HG3 PRO 52 far 0 65 0 - 7.1-33.3 HG2 PRO 12 - HG3 PRO 52 far 0 97 0 - 8.7-32.6 HG3 PRO 12 - HG3 PRO 52 far 0 93 0 - 8.8-34.0 HG13 ILE 83 - HB2 GLN 111 far 0 96 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1376 from aliabs.peaks (1.94, 2.00, 27.30 ppm; 2.65 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 64 0 - 5.2-8.6 HB3 MET 11 - HG3 PRO 52 far 0 68 0 - 7.1-33.3 HG2 PRO 12 - HG3 PRO 52 far 0 97 0 - 8.7-32.6 HG3 PRO 12 - HG3 PRO 52 far 0 92 0 - 8.8-34.0 HG13 ILE 83 - HB2 GLN 111 far 0 95 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1377 from aliabs.peaks (2.00, 2.00, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HG3 PRO 52 OK 100 100 - 100 HB2 GLN 111 + HB2 GLN 111 OK 97 97 - 100 Peak 1378 from aliabs.peaks (3.27, 2.00, 27.30 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 TYR 112 - HB2 GLN 111 poor 11 91 25 48 4.7-6.2 7366/4.6=48 Violated in 0 structures by 0.00 A. Peak 1379 from aliabs.peaks (3.54, 2.00, 27.30 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1382 from aliabs.peaks (4.08, 4.08, 62.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 Peak 1383 from aliabs.peaks (2.13, 4.08, 62.29 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLN 111 - HA VAL 53 far 0 100 0 - 8.6-12.8 HG2 PRO 118 - HA VAL 53 far 0 78 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1384 from aliabs.peaks (0.94, 4.08, 62.29 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 100 100 2.3-2.6 3.2=100 QG2 VAL 63 - HA VAL 53 far 0 87 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1385 from aliabs.peaks (1.03, 4.08, 62.29 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.2-2.4 3.2=100 HG3 LYS 114 - HA VAL 53 far 0 68 0 - 5.2-9.6 QD2 LEU 116 - HA VAL 53 far 0 99 0 - 7.7-9.7 QG2 THR 110 - HA VAL 53 far 0 90 0 - 8.2-11.2 QD1 LEU 116 - HA VAL 53 far 0 78 0 - 8.9-11.0 QD2 LEU 69 - HA VAL 53 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1387 from aliabs.peaks (4.08, 2.13, 30.41 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 52 + HB VAL 53 OK 53 76 100 70 4.3-4.8 1385/2.1=30, 1383=24...(7) HD3 PRO 118 - HB VAL 53 far 0 98 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1388 from aliabs.peaks (2.13, 2.13, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HB VAL 73 + HB VAL 73 OK 70 70 - 100 Peak 1389 from aliabs.peaks (0.94, 2.13, 30.41 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 91 + HB VAL 73 OK 70 70 100 100 3.5-4.1 8970/2.1=55, 8588/2.1=51...(32) HB2 LEU 108 - HB VAL 73 far 0 71 0 - 7.0-9.1 QG2 VAL 63 - HB VAL 53 far 0 87 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 1390 from aliabs.peaks (1.03, 2.13, 30.41 ppm; 4.00 A): 2 out of 11 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HB VAL 73 OK 23 51 55 83 4.3-5.5 10227/2.1=54...(7) HB2 LEU 116 - HB VAL 73 far 0 41 0 - 5.4-7.4 QD2 LEU 69 - HB VAL 73 far 0 71 0 - 5.5-5.9 QD2 LEU 116 - HB VAL 73 far 0 72 0 - 6.0-7.4 QD2 LEU 116 - HB VAL 53 far 0 99 0 - 6.0-8.8 HG3 LYS 114 - HB VAL 53 far 0 68 0 - 6.5-10.8 QD1 LEU 116 - HB VAL 53 far 0 78 0 - 8.1-10.0 HB2 LEU 116 - HB VAL 53 far 0 65 0 - 9.5-12.4 QD2 LEU 69 - HB VAL 53 far 0 99 0 - 9.6-11.1 QG2 THR 110 - HB VAL 53 far 0 90 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1392 from aliabs.peaks (4.08, 0.94, 22.18 ppm; 3.46 A): 2 out of 9 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.3-2.6 3.2=100 HA GLN 25 + QG1 VAL 63 OK 23 37 65 95 4.0-5.4 ~9829=29, ~9830=28...(22) HA LEU 26 - QG1 VAL 63 far 4 44 10 - 3.3-5.9 HA PRO 52 - QG1 VAL 53 far 0 76 0 - 5.4-5.5 HA LYS 24 - QG1 VAL 63 far 0 29 0 - 5.7-8.9 HA LEU 26 - QG1 VAL 53 far 0 87 0 - 7.9-10.3 HB THR 110 - QG1 VAL 53 far 0 65 0 - 8.1-11.8 HD3 PRO 118 - QG1 VAL 53 far 0 98 0 - 8.6-10.6 HA LYS 24 - QG1 VAL 53 far 0 63 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 1393 from aliabs.peaks (2.13, 0.94, 22.18 ppm; 3.35 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 25 + QG1 VAL 63 OK 27 28 100 98 1.9-3.8 9867/2.1=61, ~9830=40...(21) HG LEU 29 - QG1 VAL 63 far 0 31 0 - 4.9-7.7 HG2 GLN 111 - QG1 VAL 53 far 0 100 0 - 5.9-9.5 HG2 PRO 118 - QG1 VAL 53 far 0 78 0 - 8.5-11.0 HG3 PRO 118 - QG1 VAL 53 far 0 92 0 - 8.6-11.1 HG2 GLN 111 - QG1 VAL 63 far 0 58 0 - 8.7-11.3 HG LEU 29 - QG1 VAL 53 far 0 65 0 - 9.3-12.3 HB3 GLN 25 - QG1 VAL 53 far 0 60 0 - 9.6-12.2 HB3 LYS 36 - QG1 VAL 63 far 0 29 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1394 from aliabs.peaks (0.94, 0.94, 22.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 QG1 VAL 63 + QG1 VAL 63 OK 57 57 - 100 Peak 1395 from aliabs.peaks (1.03, 0.94, 22.18 ppm; 2.86 A): 1 out of 12 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.0-2.1 2.1=100 HG3 LYS 114 - QG1 VAL 53 far 0 68 0 - 4.4-8.4 QD2 LEU 116 - QG1 VAL 53 far 0 99 0 - 4.9-7.1 QD1 LEU 116 - QG1 VAL 53 far 0 78 0 - 6.3-7.8 QD2 LEU 69 - QG1 VAL 53 far 0 99 0 - 7.2-8.3 QG2 THR 110 - QG1 VAL 53 far 0 90 0 - 7.2-9.4 QD2 LEU 69 - QG1 VAL 63 far 0 55 0 - 7.8-8.4 HB2 LEU 116 - QG1 VAL 53 far 0 65 0 - 8.1-9.9 QD1 LEU 116 - QG1 VAL 63 far 0 38 0 - 8.2-9.7 HG2 ARG 35 - QG1 VAL 63 far 0 29 0 - 8.4-11.6 QD2 LEU 116 - QG1 VAL 63 far 0 56 0 - 8.7-10.2 QG2 VAL 53 - QG1 VAL 63 far 0 58 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1397 from aliabs.peaks (4.08, 1.03, 20.95 ppm; 3.49 A): 3 out of 9 assignments used, quality = 1.00: * HA VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.2-2.4 3.2=100 HA PRO 52 + QG2 VAL 53 OK 57 76 100 75 3.5-4.3 3.6/1396=45, 1385=24...(11) HB THR 110 + QG2 THR 110 OK 41 41 100 100 2.1-2.1 2.1=100 HD3 PRO 118 - QG2 VAL 53 far 0 98 0 - 6.4-8.4 HA VAL 53 - QG2 THR 110 far 0 73 0 - 8.2-11.2 HB THR 110 - QG2 VAL 53 far 0 65 0 - 8.6-10.6 HD3 PRO 118 - QG2 THR 110 far 0 69 0 - 8.9-10.0 HA LEU 132 - QG2 THR 110 far 0 73 0 - 9.5-11.2 HA LEU 26 - QG2 VAL 53 far 0 87 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1398 from aliabs.peaks (2.13, 1.03, 20.95 ppm; 3.36 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 111 - QG2 THR 110 far 7 73 10 - 3.5-6.3 HG2 PRO 118 - QG2 VAL 53 far 0 78 0 - 6.1-8.6 HG2 GLN 111 - QG2 VAL 53 far 0 100 0 - 6.3-9.3 HG3 PRO 118 - QG2 VAL 53 far 0 92 0 - 6.4-8.7 HB2 GLN 133 - QG2 THR 110 far 0 64 0 - 8.9-11.4 HB VAL 53 - QG2 THR 110 far 0 73 0 - 9.7-12.2 HB3 GLN 133 - QG2 THR 110 far 0 63 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1399 from aliabs.peaks (0.94, 1.03, 20.95 ppm; 2.74 A): 1 out of 10 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 63 - QG2 VAL 53 far 0 87 0 - 6.8-9.2 QG1 VAL 53 - QG2 THR 110 far 0 73 0 - 7.2-9.4 HB2 LEU 108 - QG2 THR 110 far 0 70 0 - 7.4-8.2 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 8.8-10.8 HB2 LEU 64 - QG2 THR 110 far 0 57 0 - 9.0-10.9 QG2 ILE 91 - QG2 THR 110 far 0 69 0 - 9.1-10.3 HB2 LEU 64 - QG2 VAL 53 far 0 87 0 - 9.1-11.3 QD2 LEU 29 - QG2 VAL 53 far 0 95 0 - 9.3-11.5 QG2 VAL 63 - QG2 THR 110 far 0 57 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1400 from aliabs.peaks (1.03, 1.03, 20.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 QG2 THR 110 + QG2 THR 110 OK 60 60 - 100 Peak 1401 from aliabs.peaks (4.71, 4.71, 54.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HA ARG 55 OK 100 100 - 100 HA LEU 116 + HA LEU 116 OK 75 75 - 100 Peak 1402 from aliabs.peaks (1.78, 4.71, 54.66 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 66 - HA LEU 116 far 0 59 0 - 5.5-8.7 HB2 ARG 124 - HA LEU 116 far 0 44 0 - 8.1-12.5 HG LEU 66 - HA ARG 55 far 0 78 0 - 8.3-11.0 HG2 PRO 57 - HA ARG 55 far 0 89 0 - 8.4-8.7 HG2 PRO 57 - HA LEU 116 far 0 68 0 - 8.6-11.6 HG LEU 39 - HA LEU 116 far 0 78 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 1403 from aliabs.peaks (1.56, 4.71, 54.66 ppm; 5.15 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 LEU 66 - HA LEU 116 far 0 59 0 - 7.2-8.8 HB3 LEU 79 - HA LEU 116 far 0 78 0 - 7.8-9.1 HG3 ARG 124 - HA LEU 116 far 0 55 0 - 8.1-11.5 HB2 LEU 66 - HA ARG 55 far 0 78 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1404 from aliabs.peaks (1.56, 4.71, 54.66 ppm; 5.15 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 LEU 66 - HA LEU 116 far 0 55 0 - 7.2-8.8 HB3 LEU 79 - HA LEU 116 far 0 80 0 - 7.8-9.1 HB2 GLU 122 - HA LEU 116 far 0 46 0 - 7.9-9.8 HG3 ARG 124 - HA LEU 116 far 0 50 0 - 8.1-11.5 HB2 LEU 66 - HA ARG 55 far 0 73 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1408 from aliabs.peaks (4.71, 1.78, 32.59 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1409 from aliabs.peaks (1.78, 1.78, 32.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 55 + HB3 ARG 55 OK 100 100 - 100 Peak 1410 from aliabs.peaks (1.56, 1.78, 32.59 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1411 from aliabs.peaks (1.56, 1.78, 32.59 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1412 from aliabs.peaks (3.20, 1.78, 32.59 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.0 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 1413 from aliabs.peaks (3.20, 1.78, 32.59 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.1 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 1415 from aliabs.peaks (4.71, 1.56, 26.43 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA THR 51 - HG2 ARG 55 far 0 89 0 - 9.7-14.7 HA THR 51 - HG3 ARG 55 far 0 88 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1416 from aliabs.peaks (1.78, 1.56, 26.43 ppm; 3.25 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 83 - HG3 ARG 109 far 0 35 0 - 4.3-7.2 HB ILE 83 - HG2 ARG 109 far 0 68 0 - 4.3-5.9 HG2 PRO 57 - HG2 ARG 55 far 0 89 0 - 6.6-10.5 HG2 PRO 57 - HG3 ARG 55 far 0 88 0 - 7.0-11.0 HD3 LYS 86 - HG2 ARG 109 far 0 59 0 - 7.2-11.3 HD3 LYS 86 - HG3 ARG 109 far 0 30 0 - 7.2-12.4 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 9.1-12.7 HG LEU 66 - HG3 ARG 55 far 0 78 0 - 9.3-13.4 HB3 ARG 145 - HG3 ARG 109 far 0 37 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 1417 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 75 75 - 100 HG3 ARG 109 + HG3 ARG 109 OK 29 29 - 100 Peak 1418 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 75 75 - 100 HG3 ARG 109 + HG3 ARG 109 OK 27 27 - 100 Reference assignment not found: HG3 ARG 55 - HG2 ARG 55 Peak 1419 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 14 assignments used, quality = 1.00: * HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 109 far 0 33 0 - 7.3-12.1 HD2 ARG 140 - HG2 ARG 109 far 0 64 0 - 7.6-11.3 HD3 ARG 140 - HG3 ARG 109 far 0 33 0 - 7.9-11.1 HD3 ARG 140 - HG2 ARG 109 far 0 64 0 - 8.3-10.7 HA VAL 73 - HG2 ARG 109 far 0 76 0 - 8.3-10.9 HB3 TYR 117 - HG3 ARG 109 far 0 34 0 - 8.4-13.2 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 8.4-11.0 HB3 TYR 117 - HG2 ARG 109 far 0 66 0 - 8.8-13.6 HD3 ARG 144 - HG3 ARG 109 far 0 35 0 - 9.6-23.8 HD3 ARG 144 - HG2 ARG 109 far 0 68 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1420 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 14 assignments used, quality = 1.00: * HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 109 far 0 28 0 - 7.3-12.1 HD2 ARG 140 - HG2 ARG 109 far 0 56 0 - 7.6-11.3 HD3 ARG 140 - HG3 ARG 109 far 0 28 0 - 7.9-11.1 HD3 ARG 140 - HG2 ARG 109 far 0 56 0 - 8.3-10.7 HA VAL 73 - HG2 ARG 109 far 0 75 0 - 8.3-10.9 HB3 TYR 117 - HG3 ARG 109 far 0 29 0 - 8.4-13.2 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 8.4-11.0 HB3 TYR 117 - HG2 ARG 109 far 0 58 0 - 8.8-13.6 HD3 ARG 144 - HG3 ARG 109 far 0 38 0 - 9.6-23.8 HD3 ARG 144 - HG2 ARG 109 far 0 73 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1422 from aliabs.peaks (4.71, 1.56, 26.43 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.1-4.2 3.9=100 HA THR 51 - HG2 ARG 55 far 0 88 0 - 9.7-14.7 HA THR 51 - HG3 ARG 55 far 0 89 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1423 from aliabs.peaks (1.78, 1.56, 26.43 ppm; 3.24 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 83 - HG2 ARG 109 far 0 67 0 - 4.3-5.9 HG2 PRO 57 - HG2 ARG 55 far 0 88 0 - 6.6-10.5 HG2 PRO 57 - HG3 ARG 55 far 0 89 0 - 7.0-11.0 HD3 LYS 86 - HG2 ARG 109 far 0 58 0 - 7.2-11.3 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 9.1-12.7 HG LEU 66 - HG3 ARG 55 far 0 78 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 1424 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 74 74 - 100 Reference assignment not found: HG2 ARG 55 - HG3 ARG 55 Peak 1425 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 Peak 1426 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 9 assignments used, quality = 1.00: * HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 109 far 0 62 0 - 7.6-11.3 HD3 ARG 140 - HG2 ARG 109 far 0 62 0 - 8.3-10.7 HA VAL 73 - HG2 ARG 109 far 0 74 0 - 8.3-10.9 HB3 TYR 117 - HG2 ARG 109 far 0 64 0 - 8.8-13.6 HD3 ARG 144 - HG2 ARG 109 far 0 67 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1427 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 9 assignments used, quality = 1.00: * HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 109 far 0 54 0 - 7.6-11.3 HD3 ARG 140 - HG2 ARG 109 far 0 54 0 - 8.3-10.7 HA VAL 73 - HG2 ARG 109 far 0 73 0 - 8.3-10.9 HB3 TYR 117 - HG2 ARG 109 far 0 56 0 - 8.8-13.6 HD3 ARG 144 - HG2 ARG 109 far 0 71 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1429 from aliabs.peaks (4.71, 3.20, 43.06 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.5-4.9 5.3=97, 1406/1.8=50...(11) HA ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.5-5.1 5.3=97, 1405/1.8=50...(11) HA THR 51 - HD3 ARG 55 far 0 86 0 - 8.3-16.2 HA THR 51 - HD2 ARG 55 far 0 89 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 1430 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.37 A): 2 out of 15 assignments used, quality = 1.00: * HB3 ARG 55 + HD2 ARG 55 OK 94 100 100 94 2.0-4.0 3.9=62, 1416/3.0=31...(11) HB3 ARG 55 + HD3 ARG 55 OK 93 99 100 94 2.0-4.1 3.9=62, 1416/3.0=31...(11) HB3 ARG 145 - HD3 ARG 144 far 0 68 0 - 4.8-9.2 HB3 ARG 145 - HD2 ARG 144 far 0 52 0 - 4.9-9.1 HG2 PRO 57 - HD2 ARG 55 far 0 89 0 - 5.3-11.7 HG2 PRO 57 - HD3 ARG 55 far 0 86 0 - 6.5-11.3 HB3 ARG 145 - HD3 ARG 140 far 0 63 0 - 7.2-20.3 HB3 ARG 145 - HD2 ARG 140 far 0 63 0 - 8.0-19.6 HD3 LYS 86 - HD2 ARG 144 far 0 43 0 - 8.1-19.5 HG LEU 66 - HD2 ARG 55 far 0 78 0 - 8.4-13.6 HD3 LYS 86 - HD3 ARG 144 far 0 56 0 - 8.5-19.2 HG LEU 66 - HD3 ARG 55 far 0 75 0 - 9.6-14.3 HB3 ARG 145 - HD2 ARG 141 far 0 85 0 - 9.7-16.4 HB3 ARG 145 - HD3 ARG 141 far 0 82 0 - 9.7-16.8 HB3 MET 59 - HD2 ARG 55 far 0 100 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 1431 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 26 assignments used, quality = 1.00: * HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 145 - HD3 ARG 144 far 7 69 10 - 3.7-9.6 HG3 ARG 145 - HD2 ARG 144 far 5 54 10 - 3.1-9.2 HG2 ARG 145 - HD2 ARG 144 far 3 54 5 - 3.7-10.1 HG3 ARG 145 - HD3 ARG 144 far 0 69 0 - 4.5-9.4 HG3 ARG 145 - HD3 ARG 140 far 0 65 0 - 7.1-21.4 HG3 ARG 109 - HD2 ARG 140 far 0 50 0 - 7.3-12.1 HG3 ARG 145 - HD2 ARG 140 far 0 65 0 - 7.3-20.2 HG2 ARG 109 - HD2 ARG 140 far 0 67 0 - 7.6-11.3 HG2 ARG 145 - HD3 ARG 140 far 0 65 0 - 7.8-20.4 HG3 ARG 109 - HD3 ARG 140 far 0 50 0 - 7.9-11.1 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.2-11.7 HG2 ARG 109 - HD3 ARG 140 far 0 67 0 - 8.3-10.7 HG2 ARG 145 - HD2 ARG 140 far 0 65 0 - 8.3-19.7 QB ALA 135 - HD3 ARG 140 far 0 47 0 - 8.6-9.7 QB ALA 135 - HD2 ARG 140 far 0 47 0 - 8.7-9.7 HG3 ARG 145 - HD3 ARG 141 far 0 84 0 - 9.4-17.2 HG2 ARG 145 - HD3 ARG 141 far 0 84 0 - 9.5-16.7 HG3 ARG 109 - HD3 ARG 144 far 0 54 0 - 9.6-23.8 QB ALA 135 - HD3 ARG 141 far 0 63 0 - 9.6-11.9 HG2 ARG 145 - HD2 ARG 141 far 0 86 0 - 9.6-17.8 HG2 ARG 109 - HD3 ARG 144 far 0 71 0 - 9.7-23.0 HG3 ARG 145 - HD2 ARG 141 far 0 86 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1432 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.32 A): 4 out of 26 assignments used, quality = 1.00: * HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD3 ARG 144 far 7 68 10 - 3.7-9.6 HG3 ARG 145 - HD2 ARG 144 far 5 52 10 - 3.1-9.2 HG2 ARG 145 - HD2 ARG 144 far 3 52 5 - 3.7-10.1 HG3 ARG 145 - HD3 ARG 144 far 0 68 0 - 4.5-9.4 HG3 ARG 145 - HD3 ARG 140 far 0 63 0 - 7.1-21.4 HG3 ARG 109 - HD2 ARG 140 far 0 47 0 - 7.3-12.1 HG3 ARG 145 - HD2 ARG 140 far 0 63 0 - 7.3-20.2 HG2 ARG 109 - HD2 ARG 140 far 0 66 0 - 7.6-11.3 HG2 ARG 145 - HD3 ARG 140 far 0 63 0 - 7.8-20.4 HG3 ARG 109 - HD3 ARG 140 far 0 47 0 - 7.9-11.1 QB ALA 135 - HD2 ARG 141 far 0 70 0 - 8.2-11.7 HG2 ARG 109 - HD3 ARG 140 far 0 66 0 - 8.3-10.7 HG2 ARG 145 - HD2 ARG 140 far 0 63 0 - 8.3-19.7 QB ALA 135 - HD3 ARG 140 far 0 50 0 - 8.6-9.7 QB ALA 135 - HD2 ARG 140 far 0 50 0 - 8.7-9.7 HG3 ARG 145 - HD3 ARG 141 far 0 82 0 - 9.4-17.2 HG2 ARG 145 - HD3 ARG 141 far 0 82 0 - 9.5-16.7 HG3 ARG 109 - HD3 ARG 144 far 0 51 0 - 9.6-23.8 QB ALA 135 - HD3 ARG 141 far 0 67 0 - 9.6-11.9 HG2 ARG 145 - HD2 ARG 141 far 0 85 0 - 9.6-17.8 HG2 ARG 109 - HD3 ARG 144 far 0 71 0 - 9.7-23.0 HG3 ARG 145 - HD2 ARG 141 far 0 85 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1433 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 98 98 - 100 HD2 ARG 141 + HD2 ARG 141 OK 89 89 - 100 HD3 ARG 141 + HD3 ARG 141 OK 85 85 - 100 HD3 ARG 144 + HD3 ARG 144 OK 65 65 - 100 HD2 ARG 140 + HD2 ARG 140 OK 56 56 - 100 HD3 ARG 140 + HD3 ARG 140 OK 56 56 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Peak 1434 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 99 99 - 100 HD2 ARG 141 + HD2 ARG 141 OK 87 87 - 100 HD3 ARG 141 + HD3 ARG 141 OK 81 81 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 HD2 ARG 140 + HD2 ARG 140 OK 49 49 - 100 HD3 ARG 140 + HD3 ARG 140 OK 49 49 - 100 Reference assignment not found: HD3 ARG 55 - HD2 ARG 55 Peak 1436 from aliabs.peaks (4.71, 3.20, 43.06 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.5-5.1 5.3=97, 1405/1.8=50...(11) HA ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.5-4.9 5.3=97, 1406/1.8=50...(11) HA THR 51 - HD3 ARG 55 far 0 89 0 - 8.3-16.2 HA THR 51 - HD2 ARG 55 far 0 86 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 1437 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.35 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 94 100 100 94 2.0-4.1 3.9=61, 1416/3.0=31...(11) HB3 ARG 55 + HD2 ARG 55 OK 93 99 100 94 2.0-4.0 3.9=61, 1416/3.0=31...(11) HB3 ARG 145 - HD3 ARG 144 far 0 79 0 - 4.8-9.2 HB3 ARG 145 - HD2 ARG 144 far 0 68 0 - 4.9-9.1 HG2 PRO 57 - HD2 ARG 55 far 0 86 0 - 5.3-11.7 HG2 PRO 57 - HD3 ARG 55 far 0 89 0 - 6.5-11.3 HD3 LYS 86 - HD2 ARG 144 far 0 56 0 - 8.1-19.5 HG LEU 66 - HD2 ARG 55 far 0 75 0 - 8.4-13.6 HD3 LYS 86 - HD3 ARG 144 far 0 66 0 - 8.5-19.2 HG LEU 66 - HD3 ARG 55 far 0 78 0 - 9.6-14.3 HB3 ARG 145 - HD2 ARG 141 far 0 81 0 - 9.7-16.4 HB3 ARG 145 - HD3 ARG 141 far 0 73 0 - 9.7-16.8 HB3 MET 59 - HD2 ARG 55 far 0 98 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 1438 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 16 assignments used, quality = 1.00: * HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD3 ARG 144 far 8 81 10 - 3.7-9.6 HG3 ARG 145 - HD2 ARG 144 far 7 69 10 - 3.1-9.2 HG2 ARG 145 - HD2 ARG 144 far 3 69 5 - 3.7-10.1 HG3 ARG 145 - HD3 ARG 144 far 0 81 0 - 4.5-9.4 QB ALA 135 - HD2 ARG 141 far 0 62 0 - 8.2-11.7 HG3 ARG 145 - HD3 ARG 141 far 0 75 0 - 9.4-17.2 HG2 ARG 145 - HD3 ARG 141 far 0 75 0 - 9.5-16.7 HG3 ARG 109 - HD3 ARG 144 far 0 64 0 - 9.6-23.8 QB ALA 135 - HD3 ARG 141 far 0 55 0 - 9.6-11.9 HG2 ARG 145 - HD2 ARG 141 far 0 82 0 - 9.6-17.8 HG2 ARG 109 - HD3 ARG 144 far 0 83 0 - 9.7-23.0 HG3 ARG 145 - HD2 ARG 141 far 0 82 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1439 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 16 assignments used, quality = 1.00: * HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 145 - HD3 ARG 144 far 8 79 10 - 3.7-9.6 HG3 ARG 145 - HD2 ARG 144 far 7 68 10 - 3.1-9.2 HG2 ARG 145 - HD2 ARG 144 far 3 68 5 - 3.7-10.1 HG3 ARG 145 - HD3 ARG 144 far 0 79 0 - 4.5-9.4 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.2-11.7 HG3 ARG 145 - HD3 ARG 141 far 0 73 0 - 9.4-17.2 HG2 ARG 145 - HD3 ARG 141 far 0 73 0 - 9.5-16.7 HG3 ARG 109 - HD3 ARG 144 far 0 60 0 - 9.6-23.8 QB ALA 135 - HD3 ARG 141 far 0 59 0 - 9.6-11.9 HG2 ARG 145 - HD2 ARG 141 far 0 81 0 - 9.6-17.8 HG2 ARG 109 - HD3 ARG 144 far 0 82 0 - 9.7-23.0 HG3 ARG 145 - HD2 ARG 141 far 0 81 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1440 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 99 99 - 100 HD2 ARG 141 + HD2 ARG 141 OK 85 85 - 100 HD3 ARG 141 + HD3 ARG 141 OK 76 76 - 100 HD3 ARG 144 + HD3 ARG 144 OK 76 76 - 100 HD2 ARG 144 + HD2 ARG 144 OK 58 58 - 100 Reference assignment not found: HD2 ARG 55 - HD3 ARG 55 Peak 1441 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 98 98 - 100 HD2 ARG 141 + HD2 ARG 141 OK 83 83 - 100 HD3 ARG 144 + HD3 ARG 144 OK 81 81 - 100 HD3 ARG 141 + HD3 ARG 141 OK 72 72 - 100 HD2 ARG 144 + HD2 ARG 144 OK 65 65 - 100 Peak 1444 from aliabs.peaks (4.34, 4.34, 56.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 56 + HA ILE 56 OK 100 100 - 100 Peak 1446 from aliabs.peaks (0.89, 4.34, 56.11 ppm; 5.35 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HA ILE 56 OK 100 100 100 100 2.1-2.9 3.2=100 QD1 LEU 64 - HA ILE 56 far 0 78 0 - 7.0-8.1 HB2 LEU 64 - HA ILE 56 far 0 60 0 - 7.5-9.4 QD1 LEU 97 - HA ILE 56 far 0 100 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 1452 from aliabs.peaks (1.99, 1.99, 36.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 56 + HB ILE 56 OK 100 100 - 100 Peak 1453 from aliabs.peaks (0.89, 1.99, 36.97 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HB ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 64 - HB ILE 56 far 0 78 0 - 6.9-9.0 HB2 LEU 64 - HB ILE 56 far 0 60 0 - 7.4-10.0 QD1 LEU 97 - HB ILE 56 far 0 100 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 1454 from aliabs.peaks (1.19, 1.99, 36.97 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 97 97 100 100 3.6-5.9 ~10595=91, ~10597=83...(29) HG13 ILE 56 + HB ILE 56 OK 95 95 100 100 2.4-3.0 3.0=100 QG2 THR 18 - HB ILE 56 far 10 100 10 - 4.0-15.2 QG2 THR 107 - HB ILE 56 far 0 63 0 - 8.6-10.3 QD1 LEU 69 - HB ILE 56 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1455 from aliabs.peaks (1.20, 1.99, 36.97 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 100 100 100 100 3.6-5.9 ~10595=91, ~10597=83...(29) HG12 ILE 56 + HB ILE 56 OK 95 95 100 100 2.3-3.0 3.0=100 QG2 THR 18 - HB ILE 56 far 9 90 10 - 4.0-15.2 QG2 THR 107 - HB ILE 56 far 0 92 0 - 8.6-10.3 QD1 LEU 69 - HB ILE 56 far 0 83 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1456 from aliabs.peaks (0.65, 1.99, 36.97 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 64 - HB ILE 56 far 5 100 5 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 1458 from aliabs.peaks (4.34, 0.89, 17.29 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.9 3.2=100 HA ASP 65 - QG2 ILE 56 far 12 83 15 - 4.2-6.2 HA THR 18 - QG2 ILE 56 far 0 68 0 - 7.1-15.8 HA ARG 144 - QG2 ILE 136 far 0 36 0 - 7.4-13.8 HA PRO 12 - QG2 ILE 101 far 0 97 0 - 9.0-23.7 HA ARG 144 - QG2 ILE 101 far 0 70 0 - 9.2-18.4 HA PRO 12 - QG2 ILE 56 far 0 97 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 1459 from aliabs.peaks (1.99, 0.89, 17.29 ppm; 2.73 A): 4 out of 15 assignments used, quality = 1.00: * HB ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 63 + QG2 ILE 56 OK 58 89 100 66 1.8-3.6 3.0/10608=16...(14) QE MET 59 + QG2 ILE 101 OK 52 80 75 87 1.8-4.6 9200/10181=34, 10407=23...(19) QE MET 113 + QG2 ILE 136 OK 25 48 60 85 2.9-4.4 9332=61, 10341/3.0=41...(10) HB2 GLN 111 - QG2 ILE 56 far 0 99 0 - 4.9-8.9 QE MET 11 - QG2 ILE 101 far 0 98 0 - 5.1-16.8 HB3 MET 11 - QG2 ILE 101 far 0 73 0 - 6.0-23.0 QE MET 59 - QG2 ILE 56 far 0 81 0 - 6.1-8.3 HB2 GLN 111 - QG2 ILE 101 far 0 99 0 - 7.3-9.6 QE MET 11 - QG2 ILE 56 far 0 99 0 - 7.7-15.6 HB2 GLU 142 - QG2 ILE 136 far 0 60 0 - 7.8-9.4 QE MET 59 - QG2 ILE 136 far 0 42 0 - 8.9-10.1 HB2 GLN 111 - QG2 ILE 136 far 0 59 0 - 9.1-11.1 HB3 MET 11 - QG2 ILE 56 far 0 73 0 - 9.2-18.4 HB VAL 63 - QG2 ILE 101 far 0 88 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1460 from aliabs.peaks (0.89, 0.89, 17.29 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 60 60 - 100 Peak 1461 from aliabs.peaks (1.19, 0.89, 17.29 ppm; 3.38 A): 4 out of 17 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 HG13 ILE 56 + QG2 ILE 56 OK 95 95 100 100 2.4-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 94 97 100 96 1.8-4.1 10584/2.1=30, ~10595=25...(27) QG2 THR 107 + QG2 ILE 101 OK 38 62 80 78 2.9-4.9 2.1/10429=27, 9245=22...(14) QG2 THR 92 - QG2 ILE 101 far 9 59 15 - 3.5-5.7 QG2 THR 18 - QG2 ILE 56 far 0 100 0 - 4.4-14.0 QG2 THR 107 - QG2 ILE 56 far 0 63 0 - 6.3-7.5 HB3 LEU 108 - QG2 ILE 101 far 0 99 0 - 6.4-8.6 QD1 LEU 69 - QG2 ILE 56 far 0 99 0 - 6.6-8.3 QD1 LEU 69 - QG2 ILE 101 far 0 99 0 - 6.8-8.5 HB3 LEU 108 - QG2 ILE 136 far 0 60 0 - 7.9-10.4 QG2 THR 107 - QG2 ILE 136 far 0 31 0 - 8.1-9.0 HB3 LEU 108 - QG2 ILE 56 far 0 100 0 - 8.6-12.1 QG2 THR 92 - QG2 ILE 56 far 0 60 0 - 8.7-10.8 QG2 THR 92 - QG2 ILE 136 far 0 30 0 - 9.8-10.9 QD1 LEU 69 - QG2 ILE 136 far 0 59 0 - 9.8-11.2 QD1 LEU 26 - QG2 ILE 101 far 0 97 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1462 from aliabs.peaks (1.20, 0.89, 17.29 ppm; 3.19 A): 4 out of 14 assignments used, quality = 1.00: * HG13 ILE 56 + QG2 ILE 56 OK 99 100 100 99 2.4-3.2 3.2=99 HG12 ILE 56 + QG2 ILE 56 OK 94 95 100 99 2.1-3.2 3.2=99 QD1 LEU 26 + QG2 ILE 56 OK 90 100 95 95 1.8-4.1 10584/2.1=26...(26) QG2 THR 107 + QG2 ILE 101 OK 57 91 75 83 2.9-4.9 9245=33, 11044/9169=27...(14) QG2 THR 18 - QG2 ILE 56 far 0 90 0 - 4.4-14.0 QG2 THR 107 - QG2 ILE 56 far 0 92 0 - 6.3-7.5 HB3 LEU 108 - QG2 ILE 101 far 0 98 0 - 6.4-8.6 QD1 LEU 69 - QG2 ILE 56 far 0 83 0 - 6.6-8.3 QD1 LEU 69 - QG2 ILE 101 far 0 82 0 - 6.8-8.5 HB3 LEU 108 - QG2 ILE 136 far 0 58 0 - 7.9-10.4 QG2 THR 107 - QG2 ILE 136 far 0 51 0 - 8.1-9.0 HB3 LEU 108 - QG2 ILE 56 far 0 99 0 - 8.6-12.1 QD1 LEU 69 - QG2 ILE 136 far 0 44 0 - 9.8-11.2 QD1 LEU 26 - QG2 ILE 101 far 0 100 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1463 from aliabs.peaks (0.65, 0.89, 17.29 ppm; 3.05 A): 2 out of 8 assignments used, quality = 1.00: * QD1 ILE 56 + QG2 ILE 56 OK 100 100 100 100 1.8-3.1 1481=100, 1479/3.2=31...(21) QD2 LEU 64 + QG2 ILE 56 OK 26 100 30 87 3.5-4.8 3.1/10622=40...(18) QD2 LEU 79 - QG2 ILE 136 far 0 54 0 - 5.8-7.5 QD2 LEU 64 - QG2 ILE 101 far 0 99 0 - 5.9-7.8 HB3 LEU 116 - QG2 ILE 56 far 0 73 0 - 8.8-11.4 QD2 LEU 64 - QG2 ILE 136 far 0 60 0 - 9.4-10.7 QD2 LEU 79 - QG2 ILE 56 far 0 96 0 - 9.8-12.7 QD1 ILE 56 - QG2 ILE 101 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1466 from aliabs.peaks (1.99, 1.19, 26.58 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 63 + HG12 ILE 56 OK 89 89 100 100 3.9-6.6 ~11202=82, ~9866=65...(11) HB ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.4-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 69 69 100 100 4.5-7.0 8356/1.8=83, ~11202=82...(11) HB2 GLN 111 - HG12 ILE 56 far 10 99 10 - 6.7-13.4 QE MET 11 - HG12 ILE 56 far 5 99 5 - 7.5-18.8 QE MET 11 - HG13 ILE 56 far 4 80 5 - 7.7-19.0 HB2 GLN 111 - HG13 ILE 56 far 0 81 0 - 8.1-13.3 QE MET 59 - HG12 ILE 56 far 0 81 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 1467 from aliabs.peaks (0.89, 1.19, 26.58 ppm; 5.40 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.4-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 78 0 - 6.5-9.2 QD1 LEU 64 - HG13 ILE 56 far 0 59 0 - 7.4-9.5 HB2 LEU 64 - HG12 ILE 56 far 0 60 0 - 7.8-10.4 HB3 LEU 42 - HG12 ILE 56 far 0 81 0 - 8.4-12.0 HB2 LEU 64 - HG13 ILE 56 far 0 44 0 - 8.8-11.1 QD1 LEU 97 - HG12 ILE 56 far 0 100 0 - 8.9-14.8 HB3 LEU 42 - HG13 ILE 56 far 0 61 0 - 9.1-11.9 QD1 LEU 97 - HG13 ILE 56 far 0 83 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1468 from aliabs.peaks (1.19, 1.19, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 75 75 - 100 Peak 1469 from aliabs.peaks (1.20, 1.19, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 56 + HG12 ILE 56 OK 95 95 - 100 HG13 ILE 56 + HG13 ILE 56 OK 84 84 - 100 Reference assignment not found: HG13 ILE 56 - HG12 ILE 56 Peak 1470 from aliabs.peaks (0.65, 1.19, 26.58 ppm; 4.73 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG12 ILE 56 far 5 100 5 - 5.6-8.0 QD2 LEU 64 - HG13 ILE 56 far 0 83 0 - 6.5-8.2 HB3 LEU 116 - HG12 ILE 56 far 0 73 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1473 from aliabs.peaks (1.99, 1.20, 26.58 ppm; 6.36 A): 4 out of 9 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 89 89 100 100 4.5-7.0 8356/1.8=83, ~11202=75...(11) HB ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.3-3.0 3.0=100 HB VAL 63 + HG12 ILE 56 OK 68 69 100 100 3.9-6.6 ~11202=75, ~9866=62...(10) HB2 GLN 111 - HG12 ILE 56 far 8 81 10 - 6.7-13.4 QE MET 11 - HG12 ILE 56 far 0 80 0 - 7.5-18.8 QE MET 11 - HG13 ILE 56 far 0 99 0 - 7.7-19.0 HB2 GLN 111 - HG13 ILE 56 far 0 99 0 - 8.1-13.3 QE MET 59 - HG12 ILE 56 far 0 61 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 1474 from aliabs.peaks (0.89, 1.20, 26.58 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.1-3.2 3.2=100 QD1 LEU 64 + HG12 ILE 56 OK 20 59 35 99 6.5-9.2 ~10622=78, ~11010=76...(13) QD1 LEU 64 - HG13 ILE 56 far 4 78 5 - 7.4-9.5 HB2 LEU 64 - HG12 ILE 56 far 0 44 0 - 7.8-10.4 HB3 LEU 42 - HG12 ILE 56 far 0 61 0 - 8.4-12.0 HB2 LEU 64 - HG13 ILE 56 far 0 60 0 - 8.8-11.1 QD1 LEU 97 - HG12 ILE 56 far 0 83 0 - 8.9-14.8 HB3 LEU 42 - HG13 ILE 56 far 0 81 0 - 9.1-11.9 QD1 LEU 97 - HG13 ILE 56 far 0 100 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1475 from aliabs.peaks (1.19, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG13 ILE 56 + HG13 ILE 56 OK 95 95 - 100 HG12 ILE 56 + HG12 ILE 56 OK 84 84 - 100 Reference assignment not found: HG12 ILE 56 - HG13 ILE 56 Peak 1476 from aliabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 75 75 - 100 Peak 1477 from aliabs.peaks (0.65, 1.20, 26.58 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG12 ILE 56 far 8 83 10 - 5.6-8.0 QD2 LEU 64 - HG13 ILE 56 far 0 100 0 - 6.5-8.2 HB3 LEU 116 - HG12 ILE 56 far 0 55 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1479 from aliabs.peaks (4.34, 0.65, 10.93 ppm; 5.85 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.9-3.9 4.2=100 HA ASP 65 + QD1 ILE 56 OK 79 83 100 95 5.2-6.5 10901/10595=77...(10) HA THR 18 - QD1 ILE 56 far 0 68 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 1480 from aliabs.peaks (1.99, 0.65, 10.93 ppm; 5.52 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.2-3.2 3.2=100 HB VAL 63 + QD1 ILE 56 OK 89 89 100 100 3.3-5.4 3.0/11202=85...(13) HB2 GLN 111 - QD1 ILE 56 far 15 99 15 - 5.6-9.8 QE MET 11 - QD1 ILE 56 far 0 99 0 - 6.9-17.2 QE MET 59 - QD1 ILE 56 far 0 81 0 - 7.7-10.5 HG3 PRO 52 - QD1 ILE 56 far 0 95 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 1481 from aliabs.peaks (0.89, 0.65, 10.93 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.8-3.1 3.1=100 QD1 LEU 64 - QD1 ILE 56 far 0 78 0 - 5.6-7.0 HB2 LEU 64 - QD1 ILE 56 far 0 60 0 - 6.3-8.4 HB3 LEU 42 - QD1 ILE 56 far 0 81 0 - 7.0-8.6 QD1 LEU 97 - QD1 ILE 56 far 0 100 0 - 7.0-12.0 QD1 ILE 101 - QD1 ILE 56 far 0 100 0 - 9.4-13.1 QG2 ILE 101 - QD1 ILE 56 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1482 from aliabs.peaks (1.19, 0.65, 10.93 ppm; 5.13 A): 3 out of 7 assignments used, quality = 1.00: * HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 97 97 100 100 1.8-3.9 2.1/10595=100...(36) HG13 ILE 56 + QD1 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 QG2 THR 18 - QD1 ILE 56 far 10 100 10 - 5.7-14.6 QG2 THR 107 - QD1 ILE 56 far 0 63 0 - 7.5-9.6 QD1 LEU 69 - QD1 ILE 56 far 0 99 0 - 7.6-9.3 QG2 THR 92 - QD1 ILE 56 far 0 60 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1483 from aliabs.peaks (1.20, 0.65, 10.93 ppm; 5.42 A): 3 out of 6 assignments used, quality = 1.00: * HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 100 100 100 100 1.8-3.9 2.1/10595=100...(36) HG12 ILE 56 + QD1 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 QG2 THR 18 - QD1 ILE 56 far 9 90 10 - 5.7-14.6 QG2 THR 107 - QD1 ILE 56 far 0 92 0 - 7.5-9.6 QD1 LEU 69 - QD1 ILE 56 far 0 83 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 1484 from aliabs.peaks (0.65, 0.65, 10.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 56 + QD1 ILE 56 OK 100 100 - 100 Peak 1485 from aliabs.peaks (4.34, 3.36, 49.79 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.4 3.8=100 HA ILE 56 + HD3 PRO 57 OK 97 97 100 100 2.1-2.3 3.8=100 HA ASP 65 - HD2 PRO 57 far 0 83 0 - 6.2-8.6 HA ASP 65 - HD3 PRO 57 far 0 77 0 - 6.9-9.3 HA THR 18 - HD3 PRO 57 far 0 63 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 1486 from aliabs.peaks (3.36, 4.34, 56.11 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.4 3.8=100 HD3 PRO 57 + HA ILE 56 OK 99 99 100 100 2.1-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1487 from aliabs.peaks (4.34, 3.37, 49.79 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.1-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 97 97 100 100 2.1-2.4 3.8=100 HA ASP 65 - HD2 PRO 57 far 0 77 0 - 6.2-8.6 HA ASP 65 - HD3 PRO 57 far 0 83 0 - 6.9-9.3 HA THR 18 - HD3 PRO 57 far 0 68 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 1488 from aliabs.peaks (3.37, 4.34, 56.11 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 99 99 100 100 2.1-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 1489 from aliabs.peaks (4.42, 3.36, 49.79 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.6-4.1 3.6=100 HA ILE 58 + HD2 PRO 57 OK 69 85 100 82 5.6-6.6 8270/4.2=34, 1537/2.3=29...(7) HA ILE 58 + HD3 PRO 57 OK 62 79 100 78 5.6-6.8 8270/4.2=34...(6) HB THR 18 - HD2 PRO 57 far 0 85 0 - 8.6-20.5 HB THR 18 - HD3 PRO 57 far 0 79 0 - 9.1-21.2 Violated in 0 structures by 0.00 A. Peak 1490 from aliabs.peaks (1.66, 3.36, 49.79 ppm; 6.52 A): 6 out of 10 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-4.0 3.0=100 HB3 LEU 64 + HD2 PRO 57 OK 60 60 100 100 3.8-6.7 ~10628=83, ~8267=83...(44) HB3 LEU 64 + HD3 PRO 57 OK 55 55 100 100 4.8-6.5 ~10628=83, ~8267=83...(43) HB2 LYS 114 + HD3 PRO 57 OK 45 95 90 53 4.7-9.2 10200/9346=34, ~8266=10...(5) HB2 LYS 114 + HD2 PRO 57 OK 24 99 45 55 6.4-8.6 10200/9346=36, ~8266=10...(5) HB3 LEU 26 - HD2 PRO 57 poor 18 97 25 76 6.1-8.8 3.1/10566=46, ~10566=28...(8) HB3 LEU 26 - HD3 PRO 57 far 5 92 5 - 7.3-10.3 HG LEU 97 - HD3 PRO 57 far 0 63 0 - 9.0-14.5 HG LEU 97 - HD2 PRO 57 far 0 68 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 1491 from aliabs.peaks (2.19, 3.36, 49.79 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-3.9 3.0=100 HB2 GLN 25 - HD2 PRO 57 poor 17 92 25 73 7.1-10.9 9830/8359=38...(4) HB2 GLN 25 - HD3 PRO 57 far 4 86 5 - 7.6-11.4 HB2 MET 113 - HD3 PRO 57 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1492 from aliabs.peaks (1.80, 3.36, 49.79 ppm; 5.66 A): 4 out of 9 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 51 83 80 77 5.2-7.3 1414/4.7=62, 8249/4.2=21...(5) HB3 ARG 55 + HD2 PRO 57 OK 38 89 55 78 5.2-7.9 1414/4.7=62, 8249/4.2=21...(6) HB3 MET 59 - HD2 PRO 57 far 0 78 0 - 6.6-9.9 HB3 MET 59 - HD3 PRO 57 far 0 72 0 - 7.4-10.3 HG LEU 39 - HD2 PRO 57 far 0 65 0 - 9.5-11.0 HB3 MET 68 - HD2 PRO 57 far 0 76 0 - 9.8-12.0 HG LEU 39 - HD3 PRO 57 far 0 60 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1493 from aliabs.peaks (1.52, 3.36, 49.79 ppm; 6.64 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 2.3-3.0 2.3=100 HD3 LYS 114 - HD3 PRO 57 far 9 58 15 - 6.7-10.8 HD3 LYS 114 - HD2 PRO 57 far 0 63 0 - 8.1-10.8 HB2 LEU 29 - HD2 PRO 57 far 0 92 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1494 from aliabs.peaks (3.36, 3.36, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 95 95 - 100 Peak 1495 from aliabs.peaks (3.37, 3.36, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HD2 PRO 57 OK 99 99 - 100 HD3 PRO 57 + HD3 PRO 57 OK 97 97 - 100 Reference assignment not found: HD3 PRO 57 - HD2 PRO 57 Peak 1497 from aliabs.peaks (4.42, 3.37, 49.79 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 57 + HD2 PRO 57 OK 97 97 100 100 3.6-4.1 3.6=100 HA ILE 58 + HD3 PRO 57 OK 67 85 100 78 5.6-6.8 8270/4.2=34, 1537/2.3=29...(6) HA ILE 58 + HD2 PRO 57 OK 63 79 100 80 5.6-6.6 8270/4.2=34, 1537/2.3=29...(7) HB THR 18 - HD2 PRO 57 far 0 79 0 - 8.6-20.5 HB THR 18 - HD3 PRO 57 far 0 85 0 - 9.1-21.2 Violated in 0 structures by 0.00 A. Peak 1498 from aliabs.peaks (1.66, 3.37, 49.79 ppm; 6.52 A): 6 out of 10 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 3.9-4.0 3.0=100 HB3 LEU 64 + HD3 PRO 57 OK 60 60 100 100 4.8-6.5 ~10628=83, ~8267=83...(43) HB3 LEU 64 + HD2 PRO 57 OK 55 55 100 100 3.8-6.7 ~10628=83, ~8267=83...(44) HB2 LYS 114 + HD3 PRO 57 OK 48 99 90 54 4.7-9.2 10200/9346=36, ~8266=10...(5) HB2 LYS 114 + HD2 PRO 57 OK 23 95 45 54 6.4-8.6 10200/9346=36, ~8266=10...(5) HB3 LEU 26 - HD2 PRO 57 poor 18 92 25 78 6.1-8.8 3.1/10566=50, ~10566=28...(8) HB3 LEU 26 - HD3 PRO 57 far 5 97 5 - 7.3-10.3 HG LEU 97 - HD3 PRO 57 far 0 68 0 - 9.0-14.5 HG LEU 97 - HD2 PRO 57 far 0 63 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 1499 from aliabs.peaks (2.19, 3.37, 49.79 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 3.0-4.0 3.0=100 HB2 GLN 25 - HD2 PRO 57 poor 15 86 25 68 7.1-10.9 8254/8253=32...(4) HB2 GLN 25 - HD3 PRO 57 far 5 92 5 - 7.6-11.4 HB2 MET 113 - HD3 PRO 57 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1500 from aliabs.peaks (1.80, 3.37, 49.79 ppm; 5.66 A): 4 out of 9 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 55 89 80 78 5.2-7.3 1414/4.7=62, 8249/4.2=21...(5) HB3 ARG 55 + HD2 PRO 57 OK 36 83 55 78 5.2-7.9 1414/4.7=62, 8249/4.2=21...(6) HB3 MET 59 - HD2 PRO 57 far 0 72 0 - 6.6-9.9 HB3 MET 59 - HD3 PRO 57 far 0 78 0 - 7.4-10.3 HG LEU 39 - HD2 PRO 57 far 0 60 0 - 9.5-11.0 HB3 MET 68 - HD2 PRO 57 far 0 70 0 - 9.8-12.0 HG LEU 39 - HD3 PRO 57 far 0 65 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1501 from aliabs.peaks (1.52, 3.37, 49.79 ppm; 6.64 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.3-3.0 2.3=100 HD3 LYS 114 - HD3 PRO 57 far 9 63 15 - 6.7-10.8 HD3 LYS 114 - HD2 PRO 57 far 0 58 0 - 8.1-10.8 HB2 LEU 29 - HD2 PRO 57 far 0 86 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1502 from aliabs.peaks (3.36, 3.37, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 57 + HD3 PRO 57 OK 99 99 - 100 HD2 PRO 57 + HD2 PRO 57 OK 97 97 - 100 Reference assignment not found: HD2 PRO 57 - HD3 PRO 57 Peak 1503 from aliabs.peaks (3.37, 3.37, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 95 95 - 100 Peak 1505 from aliabs.peaks (4.42, 4.42, 62.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 57 + HA PRO 57 OK 100 100 - 100 Peak 1506 from aliabs.peaks (1.66, 4.42, 62.46 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 64 - HA PRO 57 far 9 60 15 - 4.4-6.0 HB2 LYS 114 - HA PRO 57 far 0 99 0 - 6.7-9.4 HG LEU 97 - HA PRO 57 far 0 68 0 - 9.1-13.4 HB3 LEU 26 - HA PRO 57 far 0 97 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1507 from aliabs.peaks (2.19, 4.42, 62.46 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 25 - HA PRO 57 far 0 92 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1508 from aliabs.peaks (1.80, 4.42, 62.46 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 ARG 55 - HA PRO 57 poor 7 89 35 21 5.2-7.2 1500/3.6=8, 8249/10425=8 HB3 MET 59 - HA PRO 57 far 4 78 5 - 5.5-8.0 Violated in 0 structures by 0.00 A. Peak 1509 from aliabs.peaks (1.52, 4.42, 62.46 ppm; 5.19 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HD3 LYS 114 - HA PRO 57 far 0 63 0 - 7.4-10.9 HG13 ILE 101 - HA PRO 57 far 0 65 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 1510 from aliabs.peaks (3.36, 4.42, 62.46 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 99 99 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1511 from aliabs.peaks (3.37, 4.42, 62.46 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 57 + HA PRO 57 OK 99 99 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1513 from aliabs.peaks (4.42, 1.66, 31.82 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 - HB2 PRO 57 poor 13 85 25 59 4.3-5.9 ~1554=11, ~10427=11...(11) HA ASP 30 - HB VAL 71 far 0 63 0 - 8.1-12.3 HB THR 18 - HB2 PRO 57 far 0 85 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 1514 from aliabs.peaks (1.66, 1.66, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 57 + HB2 PRO 57 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 92 92 - 100 Peak 1515 from aliabs.peaks (2.19, 1.66, 31.82 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HB VAL 71 far 0 89 0 - 7.1-7.7 HB2 MET 113 - HB2 PRO 57 far 0 100 0 - 8.7-12.0 HB2 GLN 25 - HB2 PRO 57 far 0 92 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 1516 from aliabs.peaks (1.80, 1.66, 31.82 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 72 + HB VAL 71 OK 87 91 95 100 4.0-4.4 9895/2.1=58, 3.4/6741=46...(33) HB3 MET 59 - HB2 PRO 57 lone 8 78 60 17 4.0-8.0 11011/10424=13...(3) HG LEU 72 - HB VAL 71 far 4 82 5 - 3.2-5.7 HB3 MET 68 - HB VAL 71 far 0 68 0 - 5.0-5.5 HB3 ARG 55 - HB2 PRO 57 far 0 89 0 - 7.1-9.7 HG LEU 39 - HB VAL 71 far 0 58 0 - 9.0-10.6 HD3 LYS 34 - HB VAL 71 far 0 95 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 1517 from aliabs.peaks (1.52, 1.66, 31.82 ppm; 4.35 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 29 - HB VAL 71 far 0 84 0 - 6.8-12.4 HD3 LYS 114 - HB2 PRO 57 far 0 63 0 - 6.9-10.0 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 8.0-10.5 HG13 ILE 101 - HB2 PRO 57 far 0 65 0 - 8.3-13.9 HG3 LYS 76 - HB VAL 71 far 0 85 0 - 8.4-10.0 HG2 LYS 34 - HB VAL 71 far 0 88 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 1518 from aliabs.peaks (3.36, 1.66, 31.82 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 99 99 100 100 3.0-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 77 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1519 from aliabs.peaks (3.37, 1.66, 31.82 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 99 99 100 100 3.9-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 61 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1521 from aliabs.peaks (4.42, 2.19, 31.82 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 - HB3 PRO 57 far 8 85 10 - 4.3-6.0 HA ASP 40 - HB2 MET 46 far 0 97 0 - 8.6-10.7 HB THR 18 - HB3 PRO 57 far 0 85 0 - 9.7-22.0 Violated in 0 structures by 0.00 A. Peak 1522 from aliabs.peaks (1.66, 2.19, 31.82 ppm; 3.68 A): 2 out of 9 assignments used, quality = 1.00: * HB2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 64 + HB3 PRO 57 OK 27 60 45 100 2.0-5.9 ~10424=31, ~10593=31...(40) HB2 LYS 114 - HB3 PRO 57 far 0 99 0 - 5.2-7.4 HD3 LYS 48 - HB2 MET 46 far 0 91 0 - 7.0-10.0 HD2 LYS 48 - HB2 MET 46 far 0 98 0 - 7.2-9.8 HB2 LYS 114 - HB2 MET 46 far 0 98 0 - 7.3-10.0 HG LEU 97 - HB3 PRO 57 far 0 68 0 - 8.4-12.6 HB2 LEU 95 - HB3 PRO 57 far 0 99 0 - 9.0-14.4 HB3 LEU 26 - HB3 PRO 57 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1523 from aliabs.peaks (2.19, 2.19, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 Peak 1524 from aliabs.peaks (1.80, 2.19, 31.82 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 59 - HB3 PRO 57 far 0 78 0 - 5.6-7.5 HB3 ARG 55 - HB3 PRO 57 far 0 89 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 1525 from aliabs.peaks (1.52, 2.19, 31.82 ppm; 5.28 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 LYS 114 - HB3 PRO 57 far 0 63 0 - 6.3-9.5 HD3 LYS 114 - HB2 MET 46 far 0 62 0 - 8.5-12.4 HG13 ILE 101 - HB3 PRO 57 far 0 65 0 - 8.9-14.4 HB2 GLU 122 - HB2 MET 46 far 0 96 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1526 from aliabs.peaks (3.36, 2.19, 31.82 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1527 from aliabs.peaks (3.37, 2.19, 31.82 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1529 from aliabs.peaks (4.42, 1.80, 27.60 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG2 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 + HG2 PRO 57 OK 22 85 40 64 4.9-6.7 8270/10621=20...(7) Violated in 0 structures by 0.00 A. Peak 1530 from aliabs.peaks (1.66, 1.80, 27.60 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 64 + HG2 PRO 57 OK 57 60 95 100 2.0-5.1 3.1/8267=66, ~10628=42...(36) HB2 LYS 114 - HG2 PRO 57 far 0 99 0 - 5.1-8.7 HG LEU 97 - HG2 PRO 57 far 0 68 0 - 7.4-12.4 HB3 LEU 26 - HG2 PRO 57 far 0 97 0 - 7.6-11.1 HB2 LEU 95 - HG2 PRO 57 far 0 99 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 1531 from aliabs.peaks (2.19, 1.80, 27.60 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 25 - HG2 PRO 57 far 0 92 0 - 7.4-11.6 HB2 MET 113 - HG2 PRO 57 far 0 100 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1532 from aliabs.peaks (1.80, 1.80, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 57 + HG2 PRO 57 OK 100 100 - 100 Peak 1533 from aliabs.peaks (1.52, 1.80, 27.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 114 - HG2 PRO 57 far 0 63 0 - 6.6-10.8 Violated in 0 structures by 0.00 A. Peak 1534 from aliabs.peaks (3.36, 1.80, 27.60 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1535 from aliabs.peaks (3.37, 1.80, 27.60 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1537 from aliabs.peaks (4.42, 1.52, 27.60 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 + HG3 PRO 57 OK 56 85 100 66 4.9-6.8 11243/11012=28...(6) HB THR 18 - HG3 PRO 57 far 0 85 0 - 9.7-21.4 Violated in 0 structures by 0.00 A. Peak 1538 from aliabs.peaks (1.66, 1.52, 27.60 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 64 + HG3 PRO 57 OK 54 60 90 100 2.0-5.1 3.1/11012=62...(38) HB2 LYS 114 - HG3 PRO 57 far 0 99 0 - 5.0-9.0 HG LEU 97 - HG3 PRO 57 far 0 68 0 - 6.9-11.7 HB3 LEU 26 - HG3 PRO 57 far 0 97 0 - 8.2-11.2 HB2 LEU 95 - HG3 PRO 57 far 0 99 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 1539 from aliabs.peaks (2.19, 1.52, 27.60 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 25 - HG3 PRO 57 far 0 92 0 - 7.8-12.2 HB2 MET 113 - HG3 PRO 57 far 0 100 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1540 from aliabs.peaks (1.80, 1.52, 27.60 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HG3 PRO 57 far 8 78 10 - 4.6-7.8 HB3 ARG 55 - HG3 PRO 57 far 0 89 0 - 7.2-9.6 HB3 MET 68 - HG3 PRO 57 far 0 76 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1541 from aliabs.peaks (1.52, 1.52, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 57 + HG3 PRO 57 OK 100 100 - 100 Peak 1542 from aliabs.peaks (3.36, 1.52, 27.60 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from aliabs.peaks (3.37, 1.52, 27.60 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from aliabs.peaks (4.43, 4.43, 57.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 58 + HA ILE 58 OK 100 100 - 100 Peak 1547 from aliabs.peaks (1.73, 4.43, 57.91 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 58 + HA ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 66 - HA ILE 58 far 0 60 0 - 7.8-11.6 HB2 PRO 12 - HA ILE 58 far 0 65 0 - 7.9-19.7 HB3 LEU 95 - HA ILE 58 far 0 60 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1548 from aliabs.peaks (0.57, 4.43, 57.91 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 58 + HA ILE 58 OK 100 100 100 100 2.3-2.6 3.2=100 QD1 ILE 58 + HA ILE 58 OK 65 65 100 100 2.0-2.8 4.1=81, 3.1/1562=69...(11) Violated in 0 structures by 0.00 A. Peak 1549 from aliabs.peaks (1.24, 4.43, 57.91 ppm; 5.63 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.8 4.1=100 HG13 ILE 58 + HA ILE 58 OK 99 99 100 100 2.4-3.8 4.1=100 QG2 THR 107 - HA ILE 58 poor 13 71 65 29 5.3-7.5 9865/4.8=23, 10916/11243=6 HG12 ILE 101 - HA ILE 58 far 0 98 0 - 7.0-11.2 HB3 LEU 97 - HA ILE 58 far 0 76 0 - 7.7-12.0 HG2 LYS 61 - HA ILE 58 far 0 93 0 - 7.7-9.3 HG3 LYS 61 - HA ILE 58 far 0 81 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1550 from aliabs.peaks (1.25, 4.43, 57.91 ppm; 5.64 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 2.4-3.8 4.1=100 HG12 ILE 58 + HA ILE 58 OK 99 99 100 100 2.8-3.8 4.1=100 HG12 ILE 101 - HA ILE 58 far 0 92 0 - 7.0-11.2 HB3 LEU 97 - HA ILE 58 far 0 89 0 - 7.7-12.0 HG2 LYS 61 - HA ILE 58 far 0 99 0 - 7.7-9.3 HG3 LYS 61 - HA ILE 58 far 0 92 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1551 from aliabs.peaks (0.54, 4.43, 57.91 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 58 + HA ILE 58 OK 100 100 100 100 2.0-2.8 1586=100, 3.1/1562=59...(12) QG2 ILE 58 + HA ILE 58 OK 65 65 100 100 2.3-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 1554 from aliabs.peaks (4.43, 1.73, 38.88 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 58 + HB ILE 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 57 + HB ILE 58 OK 72 85 100 85 4.4-4.7 1554=35, 10594/3.2=29...(9) HB THR 18 - HB ILE 58 far 0 100 0 - 6.2-16.9 Violated in 0 structures by 0.00 A. Peak 1555 from aliabs.peaks (1.73, 1.73, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 58 + HB ILE 58 OK 100 100 - 100 Peak 1556 from aliabs.peaks (0.57, 1.73, 38.88 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 58 + HB ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HB ILE 58 OK 65 65 100 100 2.5-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1557 from aliabs.peaks (1.24, 1.73, 38.88 ppm; 4.69 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.2-2.6 2.9=100 HG13 ILE 58 + HB ILE 58 OK 99 99 100 100 2.4-3.0 2.9=100 QG2 THR 107 - HB ILE 58 far 0 71 0 - 5.9-7.6 HG2 LYS 61 - HB ILE 58 far 0 93 0 - 6.6-8.3 HG3 LYS 61 - HB ILE 58 far 0 81 0 - 6.7-9.0 HG12 ILE 101 - HB ILE 58 far 0 98 0 - 7.4-11.5 QG2 THR 102 - HB ILE 58 far 0 63 0 - 9.5-15.1 HB3 LEU 97 - HB ILE 58 far 0 76 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 1558 from aliabs.peaks (1.25, 1.73, 38.88 ppm; 4.69 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-3.0 2.9=100 HG12 ILE 58 + HB ILE 58 OK 99 99 100 100 2.2-2.6 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 99 0 - 6.6-8.3 HG3 LYS 61 - HB ILE 58 far 0 92 0 - 6.7-9.0 HG12 ILE 101 - HB ILE 58 far 0 92 0 - 7.4-11.5 QG2 THR 102 - HB ILE 58 far 0 78 0 - 9.5-15.1 HB3 LEU 97 - HB ILE 58 far 0 89 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 1559 from aliabs.peaks (0.54, 1.73, 38.88 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 58 + HB ILE 58 OK 100 100 100 100 2.5-3.2 3.2=100 QG2 ILE 58 + HB ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1562 from aliabs.peaks (4.43, 0.57, 16.74 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.6 3.2=96, 1586/3.1=46...(12) HA PRO 57 - QG2 ILE 58 far 0 85 0 - 5.3-5.6 HB THR 18 - QG2 ILE 58 far 0 100 0 - 5.6-13.2 Violated in 0 structures by 0.00 A. Peak 1563 from aliabs.peaks (1.73, 0.57, 16.74 ppm; 2.94 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PRO 12 - QG2 ILE 58 far 0 65 0 - 4.4-17.1 HB3 LEU 95 - QG2 ILE 58 far 0 60 0 - 8.4-11.9 HG LEU 66 - QG2 ILE 58 far 0 60 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1564 from aliabs.peaks (0.57, 0.57, 16.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 58 + QG2 ILE 58 OK 100 100 - 100 Peak 1565 from aliabs.peaks (1.24, 0.57, 16.74 ppm; 3.51 A): 3 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.4-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 99 99 100 100 2.3-3.2 3.2=100 HG2 LYS 61 + QG2 ILE 58 OK 39 93 45 94 4.1-5.5 3.0/8273=48, 3.8/8279=47...(9) HG3 LYS 61 - QG2 ILE 58 far 8 81 10 - 4.4-5.6 QG2 THR 107 - QG2 ILE 58 far 0 71 0 - 5.4-7.0 HG12 ILE 101 - QG2 ILE 58 far 0 98 0 - 5.7-8.5 HB3 LEU 97 - QG2 ILE 58 far 0 76 0 - 6.9-10.4 QG2 THR 102 - QG2 ILE 58 far 0 63 0 - 8.0-12.7 QG2 THR 99 - QG2 ILE 58 far 0 65 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 1566 from aliabs.peaks (1.25, 0.57, 16.74 ppm; 3.51 A): 3 out of 8 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-3.2 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 99 99 100 100 2.4-3.2 3.2=100 HG2 LYS 61 + QG2 ILE 58 OK 42 99 45 94 4.1-5.5 3.0/8273=48, 3.8/8279=47...(9) HG3 LYS 61 - QG2 ILE 58 far 9 92 10 - 4.4-5.6 HG12 ILE 101 - QG2 ILE 58 far 0 92 0 - 5.7-8.5 HB3 LEU 97 - QG2 ILE 58 far 0 89 0 - 6.9-10.4 QG2 THR 102 - QG2 ILE 58 far 0 78 0 - 8.0-12.7 QG2 THR 99 - QG2 ILE 58 far 0 81 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 1567 from aliabs.peaks (0.54, 0.57, 16.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QG2 ILE 58 + QG2 ILE 58 OK 65 65 - 100 Reference assignment not found: QD1 ILE 58 - QG2 ILE 58 Peak 1570 from aliabs.peaks (4.43, 1.24, 26.45 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.8-3.8 4.1=100 HA ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.4-3.8 4.1=100 HA PRO 57 + HG12 ILE 58 OK 80 85 100 94 3.7-6.1 10594/2.1=53, ~10419=44...(7) HA PRO 57 + HG13 ILE 58 OK 76 81 100 94 3.9-6.2 10594/2.1=53, ~10419=44...(6) HB THR 18 - HG12 ILE 58 far 15 100 15 - 4.9-15.8 HB THR 18 - HG13 ILE 58 far 15 98 15 - 4.0-14.5 Violated in 0 structures by 0.00 A. Peak 1571 from aliabs.peaks (1.73, 1.24, 26.45 ppm; 4.79 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.2-2.6 2.9=100 HB ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.4-3.0 2.9=100 HB2 PRO 12 - HG13 ILE 58 far 0 61 0 - 5.9-17.6 HB2 PRO 12 - HG12 ILE 58 far 0 65 0 - 7.4-17.2 HG LEU 66 - HG12 ILE 58 far 0 60 0 - 8.9-12.6 HG LEU 66 - HG13 ILE 58 far 0 56 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 1572 from aliabs.peaks (0.57, 1.24, 26.45 ppm; 4.58 A): 4 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.3-3.2 3.2=100 QD1 ILE 58 + HG12 ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 61 61 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1573 from aliabs.peaks (1.24, 1.24, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 97 97 - 100 Peak 1574 from aliabs.peaks (1.25, 1.24, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 58 + HG12 ILE 58 OK 99 99 - 100 HG13 ILE 58 + HG13 ILE 58 OK 98 98 - 100 Reference assignment not found: HG13 ILE 58 - HG12 ILE 58 Peak 1575 from aliabs.peaks (0.54, 1.24, 26.45 ppm; 4.24 A): 4 out of 4 assignments used, quality = 1.00: * QD1 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG12 ILE 58 OK 65 65 100 100 2.4-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 61 61 100 100 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1578 from aliabs.peaks (4.43, 1.25, 26.45 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-3.8 4.1=100 HA ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.8-3.8 4.1=100 HA PRO 57 + HG13 ILE 58 OK 80 85 100 94 3.9-6.2 10594/2.1=53, ~10419=44...(6) HA PRO 57 + HG12 ILE 58 OK 76 81 100 94 3.7-6.1 10594/2.1=53, ~10419=44...(7) HB THR 18 - HG13 ILE 58 far 15 100 15 - 4.0-14.5 HB THR 18 - HG12 ILE 58 far 15 98 15 - 4.9-15.8 Violated in 0 structures by 0.00 A. Peak 1579 from aliabs.peaks (1.73, 1.25, 26.45 ppm; 4.79 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-3.0 2.9=100 HB ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.2-2.6 2.9=100 HB2 PRO 12 - HG13 ILE 58 far 0 65 0 - 5.9-17.6 HB2 PRO 12 - HG12 ILE 58 far 0 61 0 - 7.4-17.2 HG LEU 66 - HG12 ILE 58 far 0 56 0 - 8.9-12.6 HG LEU 66 - HG13 ILE 58 far 0 60 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 1580 from aliabs.peaks (0.57, 1.25, 26.45 ppm; 4.58 A): 4 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.4-3.2 3.2=100 QD1 ILE 58 + HG13 ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 61 61 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1581 from aliabs.peaks (1.24, 1.25, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 58 + HG13 ILE 58 OK 99 99 - 100 HG12 ILE 58 + HG12 ILE 58 OK 98 98 - 100 Reference assignment not found: HG12 ILE 58 - HG13 ILE 58 Peak 1582 from aliabs.peaks (1.25, 1.25, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 97 97 - 100 Peak 1583 from aliabs.peaks (0.54, 1.25, 26.45 ppm; 4.24 A): 4 out of 4 assignments used, quality = 1.00: * QD1 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG13 ILE 58 OK 65 65 100 100 2.3-3.2 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 61 61 100 100 2.4-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1586 from aliabs.peaks (4.43, 0.54, 10.83 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.0-2.8 4.1=58, 1562/3.1=57...(12) HB THR 18 - QD1 ILE 58 far 5 100 5 - 4.2-11.9 HA PRO 57 - QD1 ILE 58 far 4 85 5 - 3.7-5.4 Violated in 0 structures by 0.00 A. Peak 1587 from aliabs.peaks (1.73, 0.54, 10.83 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.5-3.2 3.2=100 HB2 PRO 12 - QD1 ILE 58 far 3 65 5 - 4.6-14.8 HG LEU 66 - QD1 ILE 58 far 0 60 0 - 6.7-10.2 HB3 LEU 95 - QD1 ILE 58 far 0 60 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 1588 from aliabs.peaks (0.57, 0.54, 10.83 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD1 ILE 58 + QD1 ILE 58 OK 65 65 - 100 Reference assignment not found: QG2 ILE 58 - QD1 ILE 58 Peak 1589 from aliabs.peaks (1.24, 0.54, 10.83 ppm; 4.01 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 58 + QD1 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 HG2 LYS 61 - QD1 ILE 58 far 0 93 0 - 6.0-8.7 QG2 THR 107 - QD1 ILE 58 far 0 71 0 - 6.4-8.0 HG3 LYS 61 - QD1 ILE 58 far 0 81 0 - 6.7-9.3 HG12 ILE 101 - QD1 ILE 58 far 0 98 0 - 7.7-10.9 HB3 LEU 97 - QD1 ILE 58 far 0 76 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 1590 from aliabs.peaks (1.25, 0.54, 10.83 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 58 + QD1 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 HG2 LYS 61 - QD1 ILE 58 far 0 99 0 - 6.0-8.7 HG3 LYS 61 - QD1 ILE 58 far 0 92 0 - 6.7-9.3 HG12 ILE 101 - QD1 ILE 58 far 0 92 0 - 7.7-10.9 HB3 LEU 97 - QD1 ILE 58 far 0 89 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 1591 from aliabs.peaks (0.54, 0.54, 10.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 58 + QD1 ILE 58 OK 100 100 - 100 Peak 1594 from aliabs.peaks (4.57, 4.57, 54.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 Peak 1595 from aliabs.peaks (1.91, 4.57, 54.70 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 101 - HA MET 59 far 0 99 0 - 5.4-9.1 HB2 GLN 62 - HA MET 59 far 0 92 0 - 6.0-7.6 HB3 GLN 111 - HA MET 59 far 0 93 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 1596 from aliabs.peaks (1.78, 4.57, 54.70 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 57 - HA MET 59 far 0 78 0 - 5.9-8.5 HB2 PRO 12 - HA MET 59 far 0 85 0 - 8.2-23.6 HG LEU 95 - HA MET 59 far 0 85 0 - 9.0-12.1 HG LEU 66 - HA MET 59 far 0 89 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1597 from aliabs.peaks (2.40, 4.57, 54.70 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.7-3.9 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.8 3.7=100 HG2 GLN 25 - HA MET 59 far 0 68 0 - 9.2-12.1 HG3 GLN 25 - HA MET 59 far 0 100 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1598 from aliabs.peaks (2.40, 4.57, 54.70 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.1-3.8 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.7-3.9 3.7=100 HG2 GLN 25 - HA MET 59 far 0 60 0 - 9.2-12.1 HG3 GLN 25 - HA MET 59 far 0 100 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1599 from aliabs.peaks (2.01, 4.57, 54.70 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HA MET 59 OK 100 100 100 100 3.7-4.5 4.6=96, 1607/3.0=72...(14) HB2 GLN 111 - HA MET 59 far 0 93 0 - 6.6-9.1 HB VAL 63 - HA MET 59 far 0 100 0 - 7.5-8.3 QE MET 11 - HA MET 59 far 0 95 0 - 7.7-17.3 HB ILE 56 - HA MET 59 far 0 81 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 1602 from aliabs.peaks (4.57, 1.91, 35.50 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 97 + HB2 MET 59 OK 73 100 80 91 2.8-7.6 3.7/10109=47...(12) HA PRO 98 - HB2 MET 59 far 4 85 5 - 5.8-11.4 Violated in 0 structures by 0.00 A. Peak 1603 from aliabs.peaks (1.91, 1.91, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 Peak 1604 from aliabs.peaks (1.78, 1.91, 35.50 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 57 - HB2 MET 59 far 4 78 5 - 4.5-7.9 HG LEU 95 - HB2 MET 59 far 0 85 0 - 6.3-10.3 HB2 PRO 12 - HB2 MET 59 far 0 85 0 - 7.8-24.1 HG LEU 66 - HB2 MET 59 far 0 89 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 1605 from aliabs.peaks (2.40, 1.91, 35.50 ppm; 6.23 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 25 - HB2 MET 59 far 5 100 5 - 6.9-12.4 HG2 GLN 25 - HB2 MET 59 far 3 68 5 - 7.0-12.1 HB ILE 91 - HB2 MET 59 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1606 from aliabs.peaks (2.40, 1.91, 35.50 ppm; 6.23 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 25 - HB2 MET 59 far 5 100 5 - 6.9-12.4 HG2 GLN 25 - HB2 MET 59 far 3 60 5 - 7.0-12.1 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1607 from aliabs.peaks (2.01, 1.91, 35.50 ppm; 5.73 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-4.3 4.2=100 HB2 GLN 111 - HB2 MET 59 poor 14 93 25 59 5.2-8.6 11023/8299=18...(8) HB VAL 63 - HB2 MET 59 far 10 100 10 - 6.5-9.1 HB ILE 56 - HB2 MET 59 far 0 81 0 - 7.8-11.1 QE MET 11 - HB2 MET 59 far 0 95 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 1610 from aliabs.peaks (4.57, 1.78, 35.50 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 97 - HB3 MET 59 poor 20 100 20 - 4.3-7.7 HA PRO 98 - HB3 MET 59 far 0 85 0 - 6.1-11.5 Violated in 0 structures by 0.00 A. Peak 1611 from aliabs.peaks (1.91, 1.78, 35.50 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 111 - HB3 MET 59 far 5 93 5 - 4.9-7.8 HB ILE 101 - HB3 MET 59 far 0 99 0 - 5.5-9.2 HB2 GLN 62 - HB3 MET 59 far 0 92 0 - 5.9-8.1 HB3 LEU 69 - HB3 MET 59 far 0 99 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 1612 from aliabs.peaks (1.78, 1.78, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1613 from aliabs.peaks (2.40, 1.78, 35.50 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 68 0 - 7.7-11.9 HG3 GLN 25 - HB3 MET 59 far 0 100 0 - 8.1-12.4 HB ILE 91 - HB3 MET 59 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1614 from aliabs.peaks (2.40, 1.78, 35.50 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 60 0 - 7.7-11.9 HG3 GLN 25 - HB3 MET 59 far 0 100 0 - 8.1-12.4 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1615 from aliabs.peaks (2.01, 1.78, 35.50 ppm; 5.29 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 1.9-4.3 4.2=100 HB2 GLN 111 + HB3 MET 59 OK 23 93 45 54 4.9-8.0 9880/11011=16...(8) HB VAL 63 - HB3 MET 59 far 0 100 0 - 6.4-9.1 HB ILE 56 - HB3 MET 59 far 0 81 0 - 7.6-12.0 QE MET 11 - HB3 MET 59 far 0 95 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 1618 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.7-3.9 3.7=100 HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.8 3.7=100 HA LEU 97 + HG2 MET 59 OK 61 100 70 87 2.4-7.5 3.7/9128=27...(14) HA LEU 97 + HG3 MET 59 OK 55 99 65 85 3.5-7.0 3.7/9128=25...(13) HA PRO 98 - HG3 MET 59 far 0 84 0 - 5.5-9.6 HA PRO 98 - HG2 MET 59 far 0 85 0 - 5.6-11.3 Violated in 0 structures by 0.00 A. Peak 1619 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.22 A): 4 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 43 98 45 99 3.4-8.0 3362/9181=46...(31) HB ILE 101 + HG2 MET 59 OK 34 99 35 99 3.5-9.4 2.1/9186=33...(33) HB3 GLN 111 - HG2 MET 59 far 5 93 5 - 4.7-9.1 HB2 GLN 62 - HG3 MET 59 far 5 91 5 - 4.3-8.8 HB2 GLN 62 - HG2 MET 59 far 0 92 0 - 5.6-9.1 HB3 GLN 111 - HG3 MET 59 far 0 92 0 - 5.7-9.0 HB3 LEU 69 - HG2 MET 59 far 0 99 0 - 8.7-11.6 HB3 LEU 69 - HG3 MET 59 far 0 98 0 - 8.7-12.9 QE MET 68 - HG2 MET 59 far 0 100 0 - 9.3-12.3 QE MET 68 - HG3 MET 59 far 0 100 0 - 9.7-13.3 HG3 PRO 12 - HG3 MET 59 far 0 96 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 1620 from aliabs.peaks (1.78, 2.40, 32.36 ppm; 4.44 A): 2 out of 10 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 78 0 - 5.8-9.3 HG LEU 95 - HG2 MET 59 far 0 85 0 - 6.1-9.1 HG LEU 95 - HG3 MET 59 far 0 84 0 - 6.3-10.6 HG2 PRO 57 - HG3 MET 59 far 0 77 0 - 6.7-9.5 HB2 PRO 12 - HG3 MET 59 far 0 84 0 - 7.5-25.3 HG LEU 66 - HG2 MET 59 far 0 89 0 - 7.7-13.3 HB2 PRO 12 - HG2 MET 59 far 0 85 0 - 9.1-26.1 HG LEU 66 - HG3 MET 59 far 0 88 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 1621 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Peak 1622 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Reference assignment not found: HG3 MET 59 - HG2 MET 59 Peak 1623 from aliabs.peaks (2.01, 2.40, 32.36 ppm; 4.12 A): 2 out of 10 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.4 3.4=100 HB2 GLN 111 - HG2 MET 59 far 0 93 0 - 5.3-9.7 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.2-10.2 HB2 GLN 111 - HG3 MET 59 far 0 92 0 - 6.4-9.6 HB VAL 63 - HG3 MET 59 far 0 99 0 - 7.2-10.1 QE MET 11 - HG3 MET 59 far 0 94 0 - 8.2-18.5 HB ILE 56 - HG2 MET 59 far 0 81 0 - 8.3-13.0 QE MET 11 - HG2 MET 59 far 0 95 0 - 9.2-19.1 HB ILE 56 - HG3 MET 59 far 0 80 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1626 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.8 3.7=100 HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.7-3.9 3.7=100 HA LEU 97 + HG2 MET 59 OK 60 99 70 87 2.4-7.5 3.7/9128=27...(14) HA LEU 97 + HG3 MET 59 OK 55 100 65 84 3.5-7.0 3.7/9128=25...(13) HA PRO 98 - HG3 MET 59 far 0 85 0 - 5.5-9.6 HA PRO 98 - HG2 MET 59 far 0 84 0 - 5.6-11.3 Violated in 0 structures by 0.00 A. Peak 1627 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.23 A): 4 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 44 99 45 99 3.4-8.0 3362/9181=46...(31) HB ILE 101 + HG2 MET 59 OK 34 98 35 99 3.5-9.4 2.1/9186=32...(33) HB3 GLN 111 - HG2 MET 59 far 5 92 5 - 4.7-9.1 HB2 GLN 62 - HG3 MET 59 far 5 92 5 - 4.3-8.8 HB2 GLN 62 - HG2 MET 59 far 0 91 0 - 5.6-9.1 HB3 GLN 111 - HG3 MET 59 far 0 93 0 - 5.7-9.0 HB3 LEU 69 - HG2 MET 59 far 0 98 0 - 8.7-11.6 HB3 LEU 69 - HG3 MET 59 far 0 99 0 - 8.7-12.9 QE MET 68 - HG2 MET 59 far 0 100 0 - 9.3-12.3 QE MET 68 - HG3 MET 59 far 0 100 0 - 9.7-13.3 HG3 PRO 12 - HG3 MET 59 far 0 97 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 1628 from aliabs.peaks (1.78, 2.40, 32.36 ppm; 4.45 A): 2 out of 10 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 77 0 - 5.8-9.3 HG LEU 95 - HG2 MET 59 far 0 84 0 - 6.1-9.1 HG LEU 95 - HG3 MET 59 far 0 85 0 - 6.3-10.6 HG2 PRO 57 - HG3 MET 59 far 0 78 0 - 6.7-9.5 HB2 PRO 12 - HG3 MET 59 far 0 85 0 - 7.5-25.3 HG LEU 66 - HG2 MET 59 far 0 88 0 - 7.7-13.3 HB2 PRO 12 - HG2 MET 59 far 0 84 0 - 9.1-26.1 HG LEU 66 - HG3 MET 59 far 0 89 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 1629 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 Reference assignment not found: HG2 MET 59 - HG3 MET 59 Peak 1630 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 Peak 1631 from aliabs.peaks (2.01, 2.40, 32.36 ppm; 4.13 A): 2 out of 10 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.1-3.4 3.4=100 QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG2 MET 59 far 0 92 0 - 5.3-9.7 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.2-10.2 HB2 GLN 111 - HG3 MET 59 far 0 93 0 - 6.4-9.6 HB VAL 63 - HG3 MET 59 far 0 100 0 - 7.2-10.1 QE MET 11 - HG3 MET 59 far 0 95 0 - 8.2-18.5 HB ILE 56 - HG2 MET 59 far 0 80 0 - 8.3-13.0 QE MET 11 - HG2 MET 59 far 0 94 0 - 9.2-19.1 HB ILE 56 - HG3 MET 59 far 0 81 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1634 from aliabs.peaks (4.57, 2.01, 17.26 ppm; 4.54 A): 2 out of 7 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 3.7-4.5 1599=100, 3.0/1607=71...(14) HA LEU 97 + QE MET 59 OK 68 100 70 98 4.1-6.4 9033/10097=58...(13) HA HIS 10 - QE MET 11 far 5 47 10 - 5.3-7.1 HA PRO 98 - QE MET 59 far 4 85 5 - 5.2-8.7 HA MET 59 - QE MET 11 far 0 61 0 - 7.7-17.3 HA PRO 98 - QE MET 11 far 0 46 0 - 8.3-23.5 HA LEU 97 - QE MET 11 far 0 60 0 - 8.6-20.3 Violated in 0 structures by 0.00 A. Peak 1635 from aliabs.peaks (1.91, 2.01, 17.26 ppm; 3.94 A): 4 out of 17 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 99 100 100 99 1.8-4.3 1607=88, 1.8/1636=56...(16) HB ILE 101 + QE MET 59 OK 68 99 70 99 3.1-6.2 9199/9200=67...(23) HG3 PRO 12 + QE MET 11 OK 56 56 100 100 2.3-4.1 2.3/11046=42...(21) HB3 GLN 111 + QE MET 59 OK 41 93 60 74 2.9-5.9 11014/10409=25...(11) HB3 PRO 52 - QE MET 11 far 2 36 5 - 4.7-27.6 HB2 GLN 62 - QE MET 11 far 0 51 0 - 5.6-16.9 HB3 LEU 69 - QE MET 59 far 0 99 0 - 6.3-9.4 HG2 PRO 52 - QE MET 11 far 0 35 0 - 6.6-28.9 HB2 GLN 62 - QE MET 59 far 0 92 0 - 6.6-9.6 HB ILE 101 - QE MET 11 far 0 58 0 - 7.2-21.5 HB3 ARG 89 - QE MET 59 far 0 96 0 - 8.0-10.0 QE MET 68 - QE MET 59 far 0 100 0 - 8.1-10.2 HB3 LYS 93 - QE MET 59 far 0 81 0 - 8.4-9.9 HB2 ARG 89 - QE MET 59 far 0 81 0 - 8.7-10.5 HG13 ILE 83 - QE MET 59 far 0 89 0 - 9.0-10.6 HB2 MET 59 - QE MET 11 far 0 61 0 - 9.3-17.4 HB3 LYS 24 - QE MET 11 far 0 52 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 1636 from aliabs.peaks (1.78, 2.01, 17.26 ppm; 3.88 A): 2 out of 10 assignments used, quality = 0.99: * HB3 MET 59 + QE MET 59 OK 99 100 100 99 1.9-4.3 4.2=78, 1.8/1607=69...(13) HB2 PRO 12 + QE MET 11 OK 36 46 80 98 4.3-5.0 1.8/11046=46...(18) HG LEU 95 - QE MET 59 far 0 85 0 - 5.1-8.4 HG2 PRO 57 - QE MET 59 far 0 78 0 - 5.4-7.8 HB3 ARG 55 - QE MET 11 far 0 60 0 - 6.7-20.2 HG LEU 66 - QE MET 59 far 0 89 0 - 6.8-9.9 HB3 ARG 145 - QE MET 59 far 0 93 0 - 8.2-24.5 HG LEU 72 - QE MET 59 far 0 99 0 - 8.7-10.5 HB2 PRO 12 - QE MET 59 far 0 85 0 - 8.7-21.4 HB3 MET 59 - QE MET 11 far 0 61 0 - 9.4-16.7 Violated in 2 structures by 0.00 A. Peak 1637 from aliabs.peaks (2.40, 2.01, 17.26 ppm; 4.08 A): 3 out of 16 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.4 3.4=100 HG3 MET 11 + QE MET 11 OK 36 36 100 100 2.4-3.4 3.3=100 HB ILE 91 - QE MET 59 far 0 99 0 - 5.4-7.2 HG3 GLN 25 - QE MET 11 far 0 61 0 - 6.2-19.2 HG2 GLN 25 - QE MET 11 far 0 35 0 - 6.7-17.8 HG3 GLN 47 - QE MET 11 far 0 33 0 - 6.8-31.4 HG2 GLN 47 - QE MET 11 far 0 33 0 - 7.3-30.3 QE MET 46 - QE MET 11 far 0 38 0 - 7.8-21.5 HG3 MET 59 - QE MET 11 far 0 61 0 - 8.2-18.5 HG3 GLN 25 - QE MET 59 far 0 100 0 - 8.5-12.2 HG2 MET 46 - QE MET 11 far 0 61 0 - 9.0-27.7 HG2 MET 59 - QE MET 11 far 0 61 0 - 9.2-19.1 HG2 GLN 25 - QE MET 59 far 0 68 0 - 9.6-11.6 QE MET 46 - QE MET 59 far 0 73 0 - 9.9-12.4 HG3 MET 11 - QE MET 59 far 0 71 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 1638 from aliabs.peaks (2.40, 2.01, 17.26 ppm; 4.07 A): 3 out of 16 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.1-3.4 3.4=100 HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 MET 11 + QE MET 11 OK 32 32 100 100 2.4-3.4 3.3=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.4-7.2 HG3 GLN 25 - QE MET 11 far 0 61 0 - 6.2-19.2 HG2 GLN 25 - QE MET 11 far 0 30 0 - 6.7-17.8 HG3 GLN 47 - QE MET 11 far 0 38 0 - 6.8-31.4 HG2 GLN 47 - QE MET 11 far 0 38 0 - 7.3-30.3 QE MET 46 - QE MET 11 far 0 43 0 - 7.8-21.5 HG3 MET 59 - QE MET 11 far 0 61 0 - 8.2-18.5 HG3 GLN 25 - QE MET 59 far 0 100 0 - 8.5-12.2 HG2 MET 46 - QE MET 11 far 0 61 0 - 9.0-27.7 HG2 MET 59 - QE MET 11 far 0 61 0 - 9.2-19.1 HG2 GLN 25 - QE MET 59 far 0 60 0 - 9.6-11.6 QE MET 46 - QE MET 59 far 0 81 0 - 9.9-12.4 HG3 MET 11 - QE MET 59 far 0 63 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 1639 from aliabs.peaks (2.01, 2.01, 17.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 QE MET 11 + QE MET 11 OK 54 54 - 100 Peak 1642 from aliabs.peaks (3.96, 3.96, 53.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + HA ALA 60 OK 100 100 - 100 Peak 1643 from aliabs.peaks (1.34, 3.96, 53.08 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + HA ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1646 from aliabs.peaks (3.96, 1.34, 16.46 ppm; 2.61 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 60 + QB ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 103 - QB ALA 60 far 0 100 0 - 8.5-12.1 HA3 GLY 94 - QB ALA 60 far 0 100 0 - 9.7-12.8 HA LEU 29 - QB ALA 60 far 0 96 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1647 from aliabs.peaks (1.34, 1.34, 16.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + QB ALA 60 OK 100 100 - 100 Peak 1650 from aliabs.peaks (3.60, 3.60, 57.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + HA LYS 61 OK 100 100 - 100 Peak 1651 from aliabs.peaks (1.96, 3.60, 57.58 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 12 - HA LYS 61 far 0 98 0 - 4.9-20.9 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 5.9-12.3 HB3 MET 11 - HA LYS 61 far 0 99 0 - 8.0-25.4 Violated in 0 structures by 0.00 A. Peak 1652 from aliabs.peaks (2.08, 3.60, 57.58 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 76 0 - 5.0-6.4 HG3 PRO 98 - HA LYS 61 far 0 65 0 - 6.8-9.9 HB3 GLN 25 - HA LYS 61 far 0 90 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1653 from aliabs.peaks (1.25, 3.60, 57.58 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-3.6 3.8=97, 1.8/1683=37...(28) HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.4-3.8 3.8=97, 1.8/1683=38...(27) HG13 ILE 58 - HA LYS 61 far 0 99 0 - 4.8-6.9 HG12 ILE 58 - HA LYS 61 far 0 93 0 - 5.5-6.9 HG12 ILE 101 - HA LYS 61 far 0 76 0 - 7.3-9.9 QG2 THR 102 - HA LYS 61 far 0 93 0 - 8.5-14.9 HB3 LEU 97 - HA LYS 61 far 0 98 0 - 8.9-12.6 QG2 THR 99 - HA LYS 61 far 0 95 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 1654 from aliabs.peaks (1.26, 3.60, 57.58 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.4-3.8 3.8=97, 1.8/1683=38...(27) HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.3-3.6 3.8=97, 1.8/1683=37...(27) HG13 ILE 58 - HA LYS 61 far 0 92 0 - 4.8-6.9 HG12 ILE 58 - HA LYS 61 far 0 81 0 - 5.5-6.9 HG12 ILE 101 - HA LYS 61 far 0 57 0 - 7.3-9.9 QG2 THR 102 - HA LYS 61 far 0 99 0 - 8.5-14.9 HB3 LEU 97 - HA LYS 61 far 0 100 0 - 8.9-12.6 QG2 THR 99 - HA LYS 61 far 0 99 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 1655 from aliabs.peaks (1.60, 3.60, 57.58 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.1-5.0 5.2=64, 1.8/1716=42...(35) HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-4.8 5.2=64, 1.8/1705=42...(35) HB2 LEU 97 - HA LYS 61 far 0 98 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 1656 from aliabs.peaks (1.59, 3.60, 57.58 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.1-5.0 5.2=64, 1.8/1716=42...(35) * HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-4.8 5.2=64, 1.8/1705=42...(35) HB2 LEU 97 - HA LYS 61 far 0 97 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 1661 from aliabs.peaks (3.60, 1.96, 30.20 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 12 - HB2 LYS 61 far 0 76 0 - 5.1-24.2 Violated in 0 structures by 0.00 A. Peak 1662 from aliabs.peaks (1.96, 1.96, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 61 + HB2 LYS 61 OK 100 100 - 100 Peak 1663 from aliabs.peaks (2.08, 1.96, 30.20 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB2 LYS 61 far 8 76 10 - 3.9-6.7 HG3 PRO 98 - HB2 LYS 61 far 0 65 0 - 5.5-10.1 HB3 GLN 25 - HB2 LYS 61 far 0 90 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1664 from aliabs.peaks (1.25, 1.96, 30.20 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG12 ILE 101 - HB2 LYS 61 far 0 76 0 - 6.7-11.0 HG13 ILE 58 - HB2 LYS 61 far 0 99 0 - 6.8-9.0 HG12 ILE 58 - HB2 LYS 61 far 0 93 0 - 7.2-9.4 HB3 LEU 97 - HB2 LYS 61 far 0 98 0 - 8.4-13.2 QG2 THR 99 - HB2 LYS 61 far 0 95 0 - 8.7-14.0 QG2 THR 102 - HB2 LYS 61 far 0 93 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 1665 from aliabs.peaks (1.26, 1.96, 30.20 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG12 ILE 101 - HB2 LYS 61 far 0 57 0 - 6.7-11.0 HG13 ILE 58 - HB2 LYS 61 far 0 92 0 - 6.8-9.0 HG12 ILE 58 - HB2 LYS 61 far 0 81 0 - 7.2-9.4 HB3 LEU 97 - HB2 LYS 61 far 0 100 0 - 8.4-13.2 QG2 THR 99 - HB2 LYS 61 far 0 99 0 - 8.7-14.0 QG2 THR 102 - HB2 LYS 61 far 0 99 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 1666 from aliabs.peaks (1.60, 1.96, 30.20 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=100 HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 98 0 - 7.6-12.2 Violated in 0 structures by 0.00 A. Peak 1667 from aliabs.peaks (1.59, 1.96, 30.20 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=100 HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 97 0 - 7.6-12.2 Violated in 0 structures by 0.00 A. Peak 1668 from aliabs.peaks (2.92, 1.96, 30.20 ppm; 5.73 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.7-4.8 4.8=100 HB3 HIS 14 + HB2 LYS 61 OK 32 99 45 72 2.4-18.6 11057/44=19, ~9820=17...(11) Violated in 0 structures by 0.00 A. Peak 1669 from aliabs.peaks (2.91, 1.96, 30.20 ppm; 5.73 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.7-4.8 4.8=100 HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=100 HB3 HIS 14 + HB2 LYS 61 OK 32 97 45 72 2.4-18.6 11057/44=18, ~9820=17...(11) Violated in 0 structures by 0.00 A. Peak 1672 from aliabs.peaks (3.60, 2.08, 30.20 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 12 - HB3 LYS 61 far 0 76 0 - 5.8-25.0 Violated in 0 structures by 0.00 A. Peak 1673 from aliabs.peaks (1.96, 2.08, 30.20 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 142 + HB3 GLU 142 OK 34 34 100 100 1.8-1.8 1.8=100 HG2 PRO 12 - HB3 LYS 61 far 0 98 0 - 4.9-23.2 HB3 LEU 132 - HB2 GLU 131 far 0 79 0 - 5.1-6.3 HB3 MET 11 - HB3 LYS 61 far 0 99 0 - 5.9-27.6 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 6.0-12.1 HG13 ILE 83 - HB2 GLU 131 far 0 58 0 - 9.0-11.2 HB ILE 136 - HB2 GLU 131 far 0 73 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1674 from aliabs.peaks (2.08, 2.08, 30.20 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 61 + HB3 LYS 61 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 97 97 - 100 HB3 GLU 142 + HB3 GLU 142 OK 56 56 - 100 Peak 1675 from aliabs.peaks (1.25, 2.08, 30.20 ppm; 4.21 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 + HB2 GLU 131 OK 38 93 45 92 4.8-6.4 7666/7661=67...(8) HG13 ILE 58 - HB3 LYS 61 far 0 99 0 - 6.5-9.3 QG2 THR 99 - HB3 LYS 61 far 0 95 0 - 7.5-14.3 HG12 ILE 58 - HB3 LYS 61 far 0 93 0 - 7.8-9.2 HG12 ILE 101 - HB3 LYS 61 far 0 76 0 - 8.1-10.3 QG2 THR 102 - HB3 LYS 61 far 0 93 0 - 9.3-15.1 QG2 THR 102 - HB3 GLU 142 far 0 54 0 - 9.4-14.0 HB3 LEU 97 - HB3 LYS 61 far 0 98 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1676 from aliabs.peaks (1.26, 2.08, 30.20 ppm; 4.21 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 + HB2 GLU 131 OK 41 97 45 94 4.8-6.4 7666/7661=68...(8) HG13 ILE 58 - HB3 LYS 61 far 0 92 0 - 6.5-9.3 QG2 THR 99 - HB3 LYS 61 far 0 99 0 - 7.5-14.3 HG12 ILE 58 - HB3 LYS 61 far 0 81 0 - 7.8-9.2 HG12 ILE 101 - HB3 LYS 61 far 0 57 0 - 8.1-10.3 QG2 THR 102 - HB3 LYS 61 far 0 99 0 - 9.3-15.1 QG2 THR 102 - HB3 GLU 142 far 0 61 0 - 9.4-14.0 HB3 LEU 97 - HB3 LYS 61 far 0 100 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1677 from aliabs.peaks (1.60, 2.08, 30.20 ppm; 4.15 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.8 3.6=100 HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 HG2 ARG 144 - HB3 GLU 142 far 3 61 5 - 3.0-10.5 HG2 ARG 141 - HB3 GLU 142 far 3 58 5 - 4.7-8.3 HG3 ARG 144 - HB3 GLU 142 far 2 45 5 - 3.4-9.0 HB2 LEU 126 - HB2 GLU 131 far 0 58 0 - 7.8-12.3 HB2 LEU 79 - HB2 GLU 131 far 0 97 0 - 8.4-11.2 HB2 LEU 97 - HB3 LYS 61 far 0 98 0 - 8.7-12.0 HD3 LYS 85 - HB2 GLU 131 far 0 73 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 1678 from aliabs.peaks (1.59, 2.08, 30.20 ppm; 4.15 A): 2 out of 12 assignments used, quality = 1.00: * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.8 3.6=100 HG2 ARG 144 - HB3 GLU 142 far 3 61 5 - 3.0-10.5 HG2 ARG 141 - HB3 GLU 142 far 3 57 5 - 4.7-8.3 HG3 ARG 144 - HB3 GLU 142 far 2 44 5 - 3.4-9.0 HB2 LEU 126 - HB2 GLU 131 far 0 60 0 - 7.8-12.3 HB2 LEU 79 - HB2 GLU 131 far 0 97 0 - 8.4-11.2 HG2 ARG 145 - HB3 GLU 142 far 0 31 0 - 8.5-13.7 HG3 ARG 145 - HB3 GLU 142 far 0 31 0 - 8.6-13.9 HB2 LEU 97 - HB3 LYS 61 far 0 97 0 - 8.7-12.0 HD3 LYS 85 - HB2 GLU 131 far 0 75 0 - 9.6-14.6 HD2 LYS 85 - HB2 GLU 131 far 0 55 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1679 from aliabs.peaks (2.92, 2.08, 30.20 ppm; 5.20 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-5.2 4.8=100 HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.1-5.4 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 35 77 45 100 6.0-6.2 4.7/7650=71, ~9539=54...(16) HB3 HIS 14 + HB3 LYS 61 OK 24 99 40 59 2.4-19.0 126/9855=15, ~9820=14...(9) Violated in 0 structures by 0.00 A. Peak 1680 from aliabs.peaks (2.91, 2.08, 30.20 ppm; 5.20 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.1-5.4 4.8=100 HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-5.2 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 30 68 45 100 6.0-6.2 4.7/7650=71, ~9539=54...(15) HB3 HIS 14 + HB3 LYS 61 OK 23 97 40 59 2.4-19.0 126/9855=15, ~9820=14...(9) Violated in 0 structures by 0.00 A. Peak 1683 from aliabs.peaks (3.60, 1.25, 25.30 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.6 3.8=97, 1653/1.8=38...(28) HA LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.8 3.8=97, 1653/1.8=38...(27) HD2 PRO 12 - HG2 LYS 61 far 0 76 0 - 5.3-25.1 HD2 PRO 12 - HG3 LYS 61 far 0 70 0 - 5.8-26.0 Violated in 0 structures by 0.00 A. Peak 1684 from aliabs.peaks (1.96, 1.25, 25.30 ppm; 3.89 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HG2 PRO 12 - HG3 LYS 61 far 9 94 10 - 4.1-24.4 HB3 PRO 98 - HG2 LYS 61 far 5 99 5 - 4.7-11.7 HG2 PRO 12 - HG2 LYS 61 far 0 98 0 - 5.0-23.4 HB3 MET 11 - HG2 LYS 61 far 0 99 0 - 6.0-27.9 HB3 PRO 98 - HG3 LYS 61 far 0 96 0 - 6.0-10.4 HB3 MET 11 - HG3 LYS 61 far 0 95 0 - 6.7-28.7 Violated in 0 structures by 0.00 A. Peak 1685 from aliabs.peaks (2.08, 1.25, 25.30 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 3 60 5 - 4.7-9.0 HB3 GLN 62 - HG3 LYS 61 far 0 70 0 - 5.7-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 65 0 - 5.9-9.3 HB3 GLN 62 - HG2 LYS 61 far 0 76 0 - 6.3-8.5 Violated in 0 structures by 0.00 A. Peak 1686 from aliabs.peaks (1.25, 1.25, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 95 95 - 100 Peak 1687 from aliabs.peaks (1.26, 1.25, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 61 + HG2 LYS 61 OK 99 99 - 100 HG3 LYS 61 + HG3 LYS 61 OK 97 97 - 100 Reference assignment not found: HG3 LYS 61 - HG2 LYS 61 Peak 1688 from aliabs.peaks (1.60, 1.25, 25.30 ppm; 3.77 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 94 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 98 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1689 from aliabs.peaks (1.59, 1.25, 25.30 ppm; 3.77 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 93 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 97 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1690 from aliabs.peaks (2.92, 1.25, 25.30 ppm; 4.39 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.3-4.0 3.8=100 HB3 HIS 14 - HG2 LYS 61 poor 20 99 20 - 3.2-20.1 HB3 HIS 14 - HG3 LYS 61 poor 10 96 25 44 4.1-20.7 126/10866=6, 1668/3.0=6...(11) Violated in 0 structures by 0.00 A. Peak 1691 from aliabs.peaks (2.91, 1.25, 25.30 ppm; 4.39 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.3-4.0 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.2-4.2 3.8=100 HB3 HIS 14 - HG2 LYS 61 poor 19 97 20 - 3.2-20.1 HB3 HIS 14 - HG3 LYS 61 poor 10 93 25 44 4.1-20.7 ~9855=6, 1668/3.0=6...(11) Violated in 0 structures by 0.00 A. Peak 1694 from aliabs.peaks (3.60, 1.26, 25.30 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.8 3.8=100 HA LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.3-3.6 3.8=100 HD2 PRO 12 - HG2 LYS 61 far 0 70 0 - 5.3-25.1 HD2 PRO 12 - HG3 LYS 61 far 0 76 0 - 5.8-26.0 Violated in 0 structures by 0.00 A. Peak 1695 from aliabs.peaks (1.96, 1.26, 25.30 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HG2 PRO 12 - HG3 LYS 61 far 10 98 10 - 4.1-24.4 HG2 PRO 12 - HG2 LYS 61 far 9 94 10 - 5.0-23.4 HB3 PRO 98 - HG2 LYS 61 far 5 96 5 - 4.7-11.7 HB3 MET 11 - HG2 LYS 61 far 0 95 0 - 6.0-27.9 HB3 PRO 98 - HG3 LYS 61 far 0 99 0 - 6.0-10.4 HB3 MET 11 - HG3 LYS 61 far 0 99 0 - 6.7-28.7 Violated in 0 structures by 0.00 A. Peak 1696 from aliabs.peaks (2.08, 1.26, 25.30 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HG3 LYS 61 far 3 65 5 - 4.7-9.0 HB3 GLN 62 - HG3 LYS 61 far 0 76 0 - 5.7-8.2 HG3 PRO 98 - HG2 LYS 61 far 0 60 0 - 5.9-9.3 HB3 GLN 62 - HG2 LYS 61 far 0 70 0 - 6.3-8.5 Violated in 0 structures by 0.00 A. Peak 1697 from aliabs.peaks (1.25, 1.26, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 61 + HG3 LYS 61 OK 99 99 - 100 HG2 LYS 61 + HG2 LYS 61 OK 97 97 - 100 Reference assignment not found: HG2 LYS 61 - HG3 LYS 61 Peak 1698 from aliabs.peaks (1.26, 1.26, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 95 95 - 100 Peak 1699 from aliabs.peaks (1.60, 1.26, 25.30 ppm; 3.85 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 98 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 94 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1700 from aliabs.peaks (1.59, 1.26, 25.30 ppm; 3.85 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG3 LYS 61 far 0 97 0 - 7.4-12.1 HB2 LEU 97 - HG2 LYS 61 far 0 93 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 1701 from aliabs.peaks (2.92, 1.26, 25.30 ppm; 4.59 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.0 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 96 96 100 100 2.0-4.2 3.8=100 HB3 HIS 14 - HG2 LYS 61 poor 19 96 20 - 3.2-20.1 HB3 HIS 14 - HG3 LYS 61 poor 12 99 25 47 4.1-20.7 1668/3.0=6, ~9855=6...(11) Violated in 0 structures by 0.00 A. Peak 1702 from aliabs.peaks (2.91, 1.26, 25.30 ppm; 4.59 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.0 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.0-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 96 96 100 100 2.0-4.2 3.8=100 HB3 HIS 14 - HG2 LYS 61 poor 19 93 20 - 3.2-20.1 HB3 HIS 14 - HG3 LYS 61 poor 11 97 25 47 4.1-20.7 1668/3.0=6, ~9855=6...(11) Violated in 0 structures by 0.00 A. Peak 1705 from aliabs.peaks (3.60, 1.60, 28.90 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-5.0 5.2=52, 3.0/1717=36...(35) HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.5-4.8 5.2=52, 3.0/1717=36...(35) HD2 PRO 12 - HD2 LYS 61 far 8 76 10 - 4.9-27.5 HD2 PRO 12 - HD3 LYS 61 far 0 76 0 - 5.5-26.7 Violated in 0 structures by 0.00 A. Peak 1706 from aliabs.peaks (1.96, 1.60, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=97, 1.8/1707=36...(44) HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=97, 1.8/1707=36...(43) HG2 PRO 12 - HD2 LYS 61 poor 20 98 20 - 3.3-25.8 HB3 MET 11 - HD3 LYS 61 far 5 99 5 - 4.3-29.5 HG2 PRO 12 - HD3 LYS 61 far 5 98 5 - 3.7-24.9 HB3 MET 11 - HD2 LYS 61 far 0 99 0 - 4.8-30.4 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.4 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 1707 from aliabs.peaks (2.08, 1.60, 28.90 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.8 3.6=98, 1.8/1717=37...(41) HB3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=98, 1.8/1706=37...(41) HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 5.4-10.4 HG3 PRO 98 - HD3 LYS 61 far 0 65 0 - 5.4-10.1 HB3 GLN 62 - HD3 LYS 61 far 0 76 0 - 6.3-9.5 HB3 GLN 62 - HD2 LYS 61 far 0 76 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 1708 from aliabs.peaks (1.25, 1.60, 28.90 ppm; 3.55 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG12 ILE 101 - HD2 LYS 61 far 0 76 0 - 5.4-11.4 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.5-10.3 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 6.7-11.6 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 7.3-11.7 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 7.4-10.6 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 95 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 8.7-15.3 QG2 THR 99 - HD3 LYS 61 far 0 94 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 1709 from aliabs.peaks (1.26, 1.60, 28.90 ppm; 3.56 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG12 ILE 101 - HD2 LYS 61 far 0 57 0 - 5.4-11.4 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.5-10.3 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 6.7-11.6 HG12 ILE 58 - HD2 LYS 61 far 0 81 0 - 7.3-11.7 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 7.4-10.6 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 80 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 8.7-15.3 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 1710 from aliabs.peaks (1.60, 1.60, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 Peak 1711 from aliabs.peaks (1.59, 1.60, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 Reference assignment not found: HD3 LYS 61 - HD2 LYS 61 Peak 1712 from aliabs.peaks (2.92, 1.60, 28.90 ppm; 3.47 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 HIS 14 - HD3 LYS 61 far 5 99 5 - 2.9-21.0 HB3 HIS 14 - HD2 LYS 61 far 5 99 5 - 3.3-22.2 Violated in 0 structures by 0.00 A. Peak 1713 from aliabs.peaks (2.91, 1.60, 28.90 ppm; 3.46 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 14 - HD3 LYS 61 far 5 97 5 - 2.9-21.0 HB3 HIS 14 - HD2 LYS 61 far 5 97 5 - 3.3-22.2 Violated in 0 structures by 0.00 A. Peak 1716 from aliabs.peaks (3.60, 1.59, 28.90 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.5-4.8 5.2=52, 3.0/1717=36...(35) HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.1-5.0 5.2=52, 3.0/1717=36...(35) HD2 PRO 12 - HD2 LYS 61 far 8 76 10 - 4.9-27.5 HD2 PRO 12 - HD3 LYS 61 far 0 76 0 - 5.5-26.7 Violated in 0 structures by 0.00 A. Peak 1717 from aliabs.peaks (1.96, 1.59, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=97, 1.8/1718=36...(43) HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-4.0 3.6=97, 1.8/1718=36...(44) HG2 PRO 12 - HD2 LYS 61 poor 20 98 20 - 3.3-25.8 HB3 MET 11 - HD3 LYS 61 far 5 99 5 - 4.3-29.5 HG2 PRO 12 - HD3 LYS 61 far 5 98 5 - 3.7-24.9 HB3 MET 11 - HD2 LYS 61 far 0 99 0 - 4.8-30.4 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.4 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 1718 from aliabs.peaks (2.08, 1.59, 28.90 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=98, 1.8/1706=37...(41) HB3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.8 3.6=98, 1.8/1717=37...(41) HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 5.4-10.4 HG3 PRO 98 - HD3 LYS 61 far 0 65 0 - 5.4-10.1 HB3 GLN 62 - HD3 LYS 61 far 0 76 0 - 6.3-9.5 HB3 GLN 62 - HD2 LYS 61 far 0 76 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 1719 from aliabs.peaks (1.25, 1.59, 28.90 ppm; 3.55 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG12 ILE 101 - HD2 LYS 61 far 0 76 0 - 5.4-11.4 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.5-10.3 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 6.7-11.6 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 7.3-11.7 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 7.4-10.6 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 94 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 8.7-15.3 QG2 THR 99 - HD3 LYS 61 far 0 95 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 1720 from aliabs.peaks (1.26, 1.59, 28.90 ppm; 3.56 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG12 ILE 101 - HD2 LYS 61 far 0 57 0 - 5.4-11.4 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.5-10.3 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 6.7-11.6 HG12 ILE 58 - HD2 LYS 61 far 0 80 0 - 7.3-11.7 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 7.4-10.6 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 7.7-15.5 HG12 ILE 58 - HD3 LYS 61 far 0 81 0 - 8.2-11.3 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 8.3-14.3 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 8.7-15.3 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 1721 from aliabs.peaks (1.60, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 Reference assignment not found: HD2 LYS 61 - HD3 LYS 61 Peak 1722 from aliabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 Peak 1723 from aliabs.peaks (2.92, 1.59, 28.90 ppm; 3.47 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 14 - HD3 LYS 61 far 5 99 5 - 2.9-21.0 HB3 HIS 14 - HD2 LYS 61 far 5 99 5 - 3.3-22.2 Violated in 0 structures by 0.00 A. Peak 1724 from aliabs.peaks (2.91, 1.59, 28.90 ppm; 3.47 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 HIS 14 - HD3 LYS 61 far 5 97 5 - 2.9-21.0 HB3 HIS 14 - HD2 LYS 61 far 5 97 5 - 3.3-22.2 Violated in 0 structures by 0.00 A. Peak 1727 from aliabs.peaks (3.60, 2.92, 41.80 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HE2 LYS 61 OK 100 100 100 100 3.7-5.9 5.8=67, 3.0/1728=43...(31) HA LYS 61 + HE3 LYS 61 OK 99 99 100 100 3.6-6.0 5.8=67, 9853/1.8=43...(31) HD2 PRO 12 - HE2 LYS 61 poor 19 76 25 - 4.3-25.3 HD2 PRO 12 - HE3 LYS 61 poor 15 74 20 - 4.1-26.8 Violated in 0 structures by 0.00 A. Peak 1728 from aliabs.peaks (1.96, 2.92, 41.80 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.7 4.8=58, 1.8/1729=36...(38) HB2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.7-4.8 4.8=58, 1706/3.0=34...(38) HG2 PRO 12 - HE2 LYS 61 poor 20 98 20 - 2.5-23.5 HB3 MET 11 - HE2 LYS 61 far 5 99 5 - 4.8-28.3 HG2 PRO 12 - HE3 LYS 61 lone 3 97 25 13 2.0-25.0 1369/9764=9, 8005/9858=4 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 5.4-12.3 HB3 MET 11 - HE3 LYS 61 far 0 98 0 - 5.7-29.8 HB3 PRO 98 - HE3 LYS 61 far 0 98 0 - 7.1-11.8 Violated in 3 structures by 0.00 A. Peak 1729 from aliabs.peaks (2.08, 2.92, 41.80 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.99: * HB3 LYS 61 + HE2 LYS 61 OK 95 100 95 100 2.0-5.2 4.8=68, 1.8/1728=41...(37) HB3 LYS 61 + HE3 LYS 61 OK 89 99 90 100 3.1-5.4 4.8=68, 1.8/1739=41...(37) HG3 PRO 98 - HE2 LYS 61 far 0 65 0 - 5.3-10.6 HB3 GLN 62 - HE2 LYS 61 far 0 76 0 - 5.4-10.3 HB3 GLN 62 - HE3 LYS 61 far 0 74 0 - 6.6-10.6 HG3 PRO 98 - HE3 LYS 61 far 0 64 0 - 6.9-10.0 Violated in 2 structures by 0.00 A. Peak 1730 from aliabs.peaks (1.25, 2.92, 41.80 ppm; 3.59 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 61 + HE2 LYS 61 OK 99 100 100 99 2.0-4.2 3.8=82, 3.0/1739=24...(23) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 99 2.0-4.2 3.8=82, 3.0/1739=24...(23) HG3 LYS 61 + HE2 LYS 61 OK 98 99 100 99 2.2-4.2 3.8=82, 3.0/1739=24...(23) HG3 LYS 61 + HE3 LYS 61 OK 97 98 100 99 2.3-4.0 3.8=82, 3.0/1739=24...(23) HG12 ILE 101 - HE3 LYS 61 far 0 74 0 - 7.1-13.0 QG2 THR 99 - HE2 LYS 61 far 0 95 0 - 7.4-14.7 HG12 ILE 101 - HE2 LYS 61 far 0 76 0 - 7.4-12.3 HG13 ILE 58 - HE2 LYS 61 far 0 99 0 - 7.7-12.4 QG2 THR 99 - HE3 LYS 61 far 0 93 0 - 8.3-14.1 HG13 ILE 58 - HE3 LYS 61 far 0 97 0 - 8.5-11.7 QG2 THR 102 - HE3 LYS 61 far 0 92 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 93 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 92 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 93 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1731 from aliabs.peaks (1.26, 2.92, 41.80 ppm; 3.59 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 61 + HE2 LYS 61 OK 99 100 100 99 2.2-4.2 3.8=83, 3.0/1739=24...(23) HG3 LYS 61 + HE3 LYS 61 OK 99 99 100 99 2.3-4.0 3.8=83, 3.0/1739=24...(23) HG2 LYS 61 + HE2 LYS 61 OK 98 99 100 99 2.0-4.2 3.8=83, 3.0/1739=24...(22) HG2 LYS 61 + HE3 LYS 61 OK 97 98 100 99 2.0-4.2 3.8=83, 3.0/1739=24...(23) HG12 ILE 101 - HE3 LYS 61 far 0 56 0 - 7.1-13.0 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 7.4-14.7 HG12 ILE 101 - HE2 LYS 61 far 0 57 0 - 7.4-12.3 HG13 ILE 58 - HE2 LYS 61 far 0 92 0 - 7.7-12.4 QG2 THR 99 - HE3 LYS 61 far 0 98 0 - 8.3-14.1 HG13 ILE 58 - HE3 LYS 61 far 0 90 0 - 8.5-11.7 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 81 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 79 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 99 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1732 from aliabs.peaks (1.60, 2.92, 41.80 ppm; 3.05 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 98 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1733 from aliabs.peaks (1.59, 2.92, 41.80 ppm; 3.05 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 97 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1734 from aliabs.peaks (2.92, 2.92, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 99 99 - 100 Peak 1735 from aliabs.peaks (2.91, 2.92, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 99 99 - 100 Reference assignment not found: HE3 LYS 61 - HE2 LYS 61 Peak 1738 from aliabs.peaks (3.60, 2.91, 41.80 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HE3 LYS 61 OK 100 100 100 100 3.6-6.0 5.8=67, 9853/1.8=43...(31) HA LYS 61 + HE2 LYS 61 OK 99 99 100 100 3.7-5.9 5.8=67, 3.0/1739=43...(31) HD2 PRO 12 - HE2 LYS 61 poor 18 74 25 - 4.3-25.3 HD2 PRO 12 - HE3 LYS 61 poor 15 76 20 - 4.1-26.8 Violated in 0 structures by 0.00 A. Peak 1739 from aliabs.peaks (1.96, 2.91, 41.80 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.7-4.8 4.8=58, 1.8/1740=34...(37) HB2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.0-4.7 4.8=58, 1.8/1740=36...(38) HG2 PRO 12 - HE3 LYS 61 poor 20 98 20 - 2.0-25.0 HG2 PRO 12 - HE2 LYS 61 poor 19 97 20 - 2.5-23.5 HB3 MET 11 - HE2 LYS 61 far 5 98 5 - 4.8-28.3 HB3 PRO 98 - HE2 LYS 61 far 0 98 0 - 5.4-12.3 HB3 MET 11 - HE3 LYS 61 far 0 99 0 - 5.7-29.8 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 7.1-11.8 Violated in 3 structures by 0.01 A. Peak 1740 from aliabs.peaks (2.08, 2.91, 41.80 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.99: HB3 LYS 61 + HE2 LYS 61 OK 94 99 95 100 2.0-5.2 4.8=69, 1.8/1739=41...(36) * HB3 LYS 61 + HE3 LYS 61 OK 90 100 90 100 3.1-5.4 4.8=69, 1.8/1739=41...(37) HG3 PRO 98 - HE2 LYS 61 far 0 64 0 - 5.3-10.6 HB3 GLN 62 - HE2 LYS 61 far 0 74 0 - 5.4-10.3 HB3 GLN 62 - HE3 LYS 61 far 0 76 0 - 6.6-10.6 HG3 PRO 98 - HE3 LYS 61 far 0 65 0 - 6.9-10.0 Violated in 2 structures by 0.00 A. Peak 1741 from aliabs.peaks (1.25, 2.91, 41.80 ppm; 3.59 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 61 + HE3 LYS 61 OK 99 100 100 99 2.0-4.2 3.8=82, 3.0/1739=24...(22) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 99 2.0-4.2 3.8=82, 3.0/1739=24...(23) HG3 LYS 61 + HE3 LYS 61 OK 98 99 100 99 2.3-4.0 3.8=82, 3.0/1739=24...(23) HG3 LYS 61 + HE2 LYS 61 OK 97 98 100 99 2.2-4.2 3.8=82, 3.0/1739=24...(23) HG12 ILE 101 - HE3 LYS 61 far 0 76 0 - 7.1-13.0 QG2 THR 99 - HE2 LYS 61 far 0 93 0 - 7.4-14.7 HG12 ILE 101 - HE2 LYS 61 far 0 74 0 - 7.4-12.3 HG13 ILE 58 - HE2 LYS 61 far 0 97 0 - 7.7-12.4 QG2 THR 99 - HE3 LYS 61 far 0 95 0 - 8.3-14.1 HG13 ILE 58 - HE3 LYS 61 far 0 99 0 - 8.5-11.7 QG2 THR 102 - HE3 LYS 61 far 0 93 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 92 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 93 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 92 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1742 from aliabs.peaks (1.26, 2.91, 41.80 ppm; 3.59 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 61 + HE3 LYS 61 OK 99 100 100 99 2.3-4.0 3.8=83, 3.0/1739=24...(23) HG3 LYS 61 + HE2 LYS 61 OK 99 99 100 99 2.2-4.2 3.8=83, 3.0/1739=24...(23) HG2 LYS 61 + HE3 LYS 61 OK 98 99 100 99 2.0-4.2 3.8=83, 3.0/1739=24...(22) HG2 LYS 61 + HE2 LYS 61 OK 97 98 100 99 2.0-4.2 3.8=83, 3.0/1739=24...(22) HG12 ILE 101 - HE3 LYS 61 far 0 57 0 - 7.1-13.0 QG2 THR 99 - HE2 LYS 61 far 0 98 0 - 7.4-14.7 HG12 ILE 101 - HE2 LYS 61 far 0 56 0 - 7.4-12.3 HG13 ILE 58 - HE2 LYS 61 far 0 90 0 - 7.7-12.4 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 8.3-14.1 HG13 ILE 58 - HE3 LYS 61 far 0 92 0 - 8.5-11.7 QG2 THR 102 - HE3 LYS 61 far 0 99 0 - 8.6-14.7 HG12 ILE 58 - HE2 LYS 61 far 0 79 0 - 9.2-12.2 HG12 ILE 58 - HE3 LYS 61 far 0 81 0 - 9.3-12.8 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1743 from aliabs.peaks (1.60, 2.91, 41.80 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 98 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 97 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1744 from aliabs.peaks (1.59, 2.91, 41.80 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 9.1-14.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1745 from aliabs.peaks (2.92, 2.91, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE2 LYS 61 + HE2 LYS 61 OK 99 99 - 100 Reference assignment not found: HE2 LYS 61 - HE3 LYS 61 Peak 1746 from aliabs.peaks (2.91, 2.91, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE2 LYS 61 + HE2 LYS 61 OK 99 99 - 100 Peak 1749 from aliabs.peaks (4.64, 4.64, 53.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 62 + HA GLN 62 OK 100 100 - 100 Peak 1750 from aliabs.peaks (1.90, 4.64, 53.28 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 59 + HA GLN 62 OK 32 92 80 43 6.2-7.9 6586/2.9=28, 1782/3.9=12...(4) HG3 PRO 12 - HA GLN 62 far 7 68 10 - 5.3-20.3 Violated in 0 structures by 0.00 A. Peak 1751 from aliabs.peaks (2.06, 4.64, 53.28 ppm; 5.56 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 61 + HA GLN 62 OK 54 76 100 71 4.6-5.1 6587/2.9=37, ~10528=25...(8) HG3 PRO 98 - HA GLN 62 far 5 100 5 - 5.6-11.4 HG2 PRO 98 - HA GLN 62 far 0 90 0 - 7.1-11.2 HB2 LEU 26 - HA GLN 62 far 0 83 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 1752 from aliabs.peaks (2.26, 4.64, 53.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HB3 PRO 12 - HA GLN 62 poor 20 78 25 - 5.3-19.9 Violated in 0 structures by 0.00 A. Peak 1753 from aliabs.peaks (2.26, 4.64, 53.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HB3 PRO 12 - HA GLN 62 lone 0 81 25 2 5.3-19.9 Violated in 0 structures by 0.00 A. Peak 1757 from aliabs.peaks (4.64, 1.90, 32.69 ppm; 5.12 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 16 - HB2 GLN 62 far 4 89 5 - 5.5-17.5 HA ASP 16 - HB3 LYS 24 far 0 88 0 - 7.4-19.0 HA LEU 87 - HB3 LYS 93 far 0 54 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1758 from aliabs.peaks (1.90, 1.90, 32.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 62 + HB2 GLN 62 OK 100 100 - 100 HB3 LYS 24 + HB3 LYS 24 OK 100 100 - 100 HB3 LYS 93 + HB3 LYS 93 OK 53 53 - 100 Peak 1759 from aliabs.peaks (2.06, 1.90, 32.69 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 61 - HB2 GLN 62 poor 15 76 20 - 3.9-6.5 HG3 PRO 98 - HB2 GLN 62 far 0 100 0 - 4.5-10.3 HG2 PRO 98 - HB2 GLN 62 far 0 90 0 - 6.1-10.5 HB2 LEU 26 - HB3 LYS 24 far 0 82 0 - 7.2-8.0 HG2 PRO 98 - HB3 LYS 93 far 0 44 0 - 9.2-12.6 HG3 PRO 98 - HB3 LYS 93 far 0 53 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1760 from aliabs.peaks (2.26, 1.90, 32.69 ppm; 4.39 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 90 - HB3 LYS 93 poor 12 48 25 - 4.8-6.8 HB3 PRO 12 - HB2 GLN 62 far 8 78 10 - 4.7-21.3 HG3 GLU 90 - HB3 LYS 93 far 0 53 0 - 6.0-7.0 HG3 GLU 75 - HB3 LYS 93 far 0 27 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 1761 from aliabs.peaks (2.26, 1.90, 32.69 ppm; 4.39 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLU 90 - HB3 LYS 93 poor 12 47 25 - 4.8-6.8 HB3 PRO 12 - HB2 GLN 62 far 8 81 10 - 4.7-21.3 HG3 GLU 90 - HB3 LYS 93 far 0 54 0 - 6.0-7.0 HG3 GLU 75 - HB3 LYS 93 far 0 26 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 1765 from aliabs.peaks (4.64, 2.06, 32.69 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 16 - HB3 GLN 62 far 4 89 5 - 4.3-18.5 Violated in 0 structures by 0.00 A. Peak 1766 from aliabs.peaks (1.90, 2.06, 32.69 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB3 GLN 62 far 0 68 0 - 5.0-22.8 HB2 MET 59 - HB3 GLN 62 far 0 92 0 - 5.0-8.2 Violated in 0 structures by 0.00 A. Peak 1767 from aliabs.peaks (2.06, 2.06, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 62 + HB3 GLN 62 OK 100 100 - 100 Peak 1768 from aliabs.peaks (2.26, 2.06, 32.69 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 far 4 78 5 - 3.4-22.5 Violated in 0 structures by 0.00 A. Peak 1769 from aliabs.peaks (2.26, 2.06, 32.69 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 far 4 81 5 - 3.4-22.5 Violated in 0 structures by 0.00 A. Peak 1773 from aliabs.peaks (4.64, 2.26, 33.54 ppm; 4.99 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HA ASP 16 - HG2 GLN 62 far 4 89 5 - 2.7-17.7 HA ASP 16 - HG3 GLN 62 far 4 89 5 - 4.4-18.9 HA PRO 129 - HB3 MET 113 far 3 62 5 - 5.9-9.1 HA GLN 111 - HB3 MET 113 far 0 43 0 - 5.9-7.8 Violated in 0 structures by 0.00 A. Peak 1774 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 4 out of 10 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 33 92 60 61 3.9-8.5 4.8/9852=16...(10) HB2 MET 59 + HG2 GLN 62 OK 20 92 40 55 4.4-9.4 4.8/9852=16...(8) HG3 PRO 12 - HG2 GLN 62 far 0 68 0 - 5.6-22.4 HG3 PRO 12 - HG3 GLN 62 far 0 68 0 - 5.9-23.5 HB3 GLN 111 - HB3 MET 113 far 0 64 0 - 6.8-9.1 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 8.1-13.8 HB ILE 101 - HG3 GLN 62 far 0 99 0 - 8.6-12.3 HB3 LEU 69 - HB3 MET 113 far 0 61 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1775 from aliabs.peaks (2.06, 2.26, 33.54 ppm; 3.70 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 61 - HG3 GLN 62 poor 15 76 20 - 2.9-7.2 HB3 LYS 61 - HG2 GLN 62 poor 11 76 40 37 4.1-5.9 4.6/6588=14, 3.8/8329=10...(7) HG3 PRO 98 - HG2 GLN 62 far 5 100 5 - 2.2-9.1 HG3 PRO 98 - HG3 GLN 62 far 5 100 5 - 2.3-9.1 HG2 PRO 98 - HG2 GLN 62 far 5 90 5 - 3.7-10.5 HG2 PRO 98 - HG3 GLN 62 far 5 90 5 - 4.0-9.0 HB2 PRO 129 - HB3 MET 113 far 0 36 0 - 6.8-10.4 HD2 ARG 49 - HB3 MET 113 far 0 45 0 - 9.1-13.9 HB2 LEU 26 - HG3 GLN 62 far 0 83 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 1776 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 59 59 - 100 Peak 1777 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 58 58 - 100 Reference assignment not found: HG3 GLN 62 - HG2 GLN 62 Peak 1781 from aliabs.peaks (4.64, 2.26, 33.54 ppm; 4.99 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.1-3.8 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.3-3.8 3.9=100 HA ASP 16 - HG2 GLN 62 far 4 89 5 - 2.7-17.7 HA ASP 16 - HG3 GLN 62 far 4 89 5 - 4.4-18.9 HA PRO 129 - HB3 MET 113 far 3 59 5 - 5.9-9.1 HA GLN 111 - HB3 MET 113 far 0 41 0 - 5.9-7.8 Violated in 0 structures by 0.00 A. Peak 1782 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 4 out of 10 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 34 92 60 61 3.9-8.5 4.8/9852=16...(10) HB2 MET 59 + HG2 GLN 62 OK 20 92 40 55 4.4-9.4 4.8/9852=16...(8) HG3 PRO 12 - HG2 GLN 62 far 0 68 0 - 5.6-22.4 HG3 PRO 12 - HG3 GLN 62 far 0 68 0 - 5.9-23.5 HB3 GLN 111 - HB3 MET 113 far 0 62 0 - 6.8-9.1 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 8.1-13.8 HB ILE 101 - HG3 GLN 62 far 0 99 0 - 8.6-12.3 HB3 LEU 69 - HB3 MET 113 far 0 59 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1783 from aliabs.peaks (2.06, 2.26, 33.54 ppm; 3.70 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 61 - HG3 GLN 62 poor 15 76 20 - 2.9-7.2 HB3 LYS 61 - HG2 GLN 62 poor 11 76 40 37 4.1-5.9 4.6/6588=14, 3.8/8329=10...(7) HG3 PRO 98 - HG3 GLN 62 far 5 100 5 - 2.3-9.1 HG3 PRO 98 - HG2 GLN 62 far 5 100 5 - 2.2-9.1 HG2 PRO 98 - HG3 GLN 62 far 5 90 5 - 4.0-9.0 HG2 PRO 98 - HG2 GLN 62 far 5 90 5 - 3.7-10.5 HB2 PRO 129 - HB3 MET 113 far 0 35 0 - 6.8-10.4 HD2 ARG 49 - HB3 MET 113 far 0 43 0 - 9.1-13.9 HB2 LEU 26 - HG3 GLN 62 far 0 83 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 1784 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 57 57 - 100 Reference assignment not found: HG2 GLN 62 - HG3 GLN 62 Peak 1785 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 56 56 - 100 Peak 1788 from aliabs.peaks (4.02, 4.02, 62.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 63 + HA VAL 63 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 87 87 - 100 HB2 SER 103 + HB2 SER 103 OK 63 63 - 100 Peak 1789 from aliabs.peaks (2.00, 4.02, 62.82 ppm; 3.72 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-2.4 3.0=100 HB ILE 56 + HA VAL 63 OK 28 89 35 91 3.8-5.9 3.2/11202=40...(14) QE MET 59 - HB2 SER 103 far 0 67 0 - 4.7-6.9 QE MET 59 - HA VAL 63 far 0 100 0 - 6.2-8.1 QE MET 11 - HB3 SER 100 far 0 88 0 - 6.4-26.4 HB2 GLN 111 - HA VAL 63 far 0 97 0 - 7.3-9.6 QE MET 11 - HA VAL 63 far 0 98 0 - 8.2-14.8 QE MET 59 - HB3 SER 100 far 0 91 0 - 8.4-11.6 HB2 GLN 111 - HB2 SER 103 far 0 63 0 - 8.8-12.0 QE MET 113 - HB2 SER 103 far 0 68 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1790 from aliabs.peaks (0.93, 4.02, 62.82 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 63 + HA VAL 63 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 VAL 63 + HA VAL 63 OK 76 76 100 100 2.4-2.8 3.2=100 HB2 LEU 64 - HA VAL 63 far 0 95 0 - 5.0-5.4 QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.1-9.1 HB2 LEU 108 - HB2 SER 103 far 0 67 0 - 7.4-10.3 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 1791 from aliabs.peaks (0.95, 4.02, 62.82 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 63 + HA VAL 63 OK 100 100 100 100 2.4-2.8 3.2=100 QG1 VAL 63 + HA VAL 63 OK 76 76 100 100 3.1-3.2 3.2=100 QD1 LEU 29 - HA VAL 63 far 0 73 0 - 6.1-8.4 HB2 LEU 108 - HB2 SER 103 far 0 39 0 - 7.4-10.3 QG1 VAL 53 - HA VAL 63 far 0 87 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 1793 from aliabs.peaks (4.02, 2.00, 31.91 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 63 + HB VAL 63 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1794 from aliabs.peaks (2.00, 2.00, 31.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 63 + HB VAL 63 OK 100 100 - 100 Peak 1795 from aliabs.peaks (0.93, 2.00, 31.91 ppm; 2.80 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 + HB VAL 63 OK 76 76 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB VAL 63 far 0 99 0 - 5.0-8.3 HB2 LEU 64 - HB VAL 63 far 0 95 0 - 6.6-7.3 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 1796 from aliabs.peaks (0.95, 2.00, 31.91 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 + HB VAL 63 OK 76 76 100 100 2.1-2.1 2.1=100 QD1 LEU 29 - HB VAL 63 far 0 73 0 - 6.0-8.0 QG1 VAL 53 - HB VAL 63 far 0 87 0 - 7.2-8.9 HB2 LEU 39 - HB VAL 63 far 0 68 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1798 from aliabs.peaks (4.02, 0.93, 21.61 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.99: * HA VAL 63 + QG1 VAL 63 OK 99 100 100 99 3.1-3.2 3.2=87, 1803/2.1=62...(11) HA LYS 114 - QG1 VAL 53 far 0 38 0 - 6.0-7.9 HA VAL 63 - QG1 VAL 53 far 0 58 0 - 7.6-9.4 HA MET 113 - QG1 VAL 53 far 0 35 0 - 8.6-10.5 Violated in 20 structures by 0.08 A. Peak 1799 from aliabs.peaks (2.00, 0.93, 21.61 ppm; 2.85 A): 1 out of 12 assignments used, quality = 1.00: * HB VAL 63 + QG1 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 56 - QG1 VAL 63 far 0 89 0 - 3.9-5.8 HB ILE 56 - QG1 VAL 53 far 0 45 0 - 4.3-6.1 HB2 GLN 111 - QG1 VAL 53 far 0 53 0 - 5.2-10.2 QE MET 11 - QG1 VAL 63 far 0 98 0 - 5.4-13.0 QE MET 11 - QG1 VAL 53 far 0 54 0 - 5.7-19.1 HG3 PRO 52 - QG1 VAL 53 far 0 57 0 - 6.6-7.8 QE MET 59 - QG1 VAL 63 far 0 100 0 - 7.1-8.6 HB VAL 63 - QG1 VAL 53 far 0 58 0 - 7.2-8.9 QE MET 59 - QG1 VAL 53 far 0 57 0 - 8.7-11.1 HB2 GLN 111 - QG1 VAL 63 far 0 97 0 - 8.8-10.8 QE MET 113 - QG1 VAL 53 far 0 58 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1800 from aliabs.peaks (0.93, 0.93, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 63 + QG1 VAL 63 OK 100 100 - 100 QG1 VAL 53 + QG1 VAL 53 OK 57 57 - 100 Peak 1801 from aliabs.peaks (0.95, 0.93, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 0.87: QG1 VAL 63 + QG1 VAL 63 OK 76 76 - 100 QG1 VAL 53 + QG1 VAL 53 OK 44 44 - 100 Reference assignment not found: QG2 VAL 63 - QG1 VAL 63 Peak 1803 from aliabs.peaks (4.02, 0.95, 20.53 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.4-2.8 3.2=96, 1798/2.1=66...(11) HA LEU 69 - QG2 VAL 63 far 0 93 0 - 9.0-9.5 HB THR 107 - QG2 VAL 63 far 0 99 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1804 from aliabs.peaks (2.00, 0.95, 20.53 ppm; 2.89 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 56 + QG2 VAL 63 OK 43 89 65 75 1.9-4.2 3.2/9866=21, ~8356=14...(18) QE MET 59 - QG2 VAL 63 far 0 100 0 - 5.9-7.9 HB2 GLN 111 - QG2 VAL 63 far 0 97 0 - 6.4-8.7 QE MET 11 - QG2 VAL 63 far 0 98 0 - 7.6-14.1 Violated in 0 structures by 0.00 A. Peak 1805 from aliabs.peaks (0.93, 0.95, 20.53 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QG2 VAL 63 + QG2 VAL 63 OK 76 76 - 100 Reference assignment not found: QG1 VAL 63 - QG2 VAL 63 Peak 1806 from aliabs.peaks (0.95, 0.95, 20.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 63 + QG2 VAL 63 OK 100 100 - 100 Peak 1809 from aliabs.peaks (4.18, 4.18, 53.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HA LEU 64 OK 100 100 - 100 Peak 1810 from aliabs.peaks (0.92, 4.18, 53.78 ppm; 3.98 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 QG1 VAL 63 + HA LEU 64 OK 64 95 70 97 4.4-5.0 9875=44, ~8352=36...(11) QD1 LEU 97 + HA LEU 64 OK 38 73 65 80 2.9-7.5 2.1/1814=26...(20) QG2 ILE 56 - HA LEU 64 poor 18 60 30 - 4.5-5.7 QD2 LEU 29 - HA LEU 64 far 5 100 5 - 4.9-7.9 QD1 ILE 101 - HA LEU 64 far 0 71 0 - 5.5-9.3 QG2 ILE 101 - HA LEU 64 far 0 65 0 - 7.5-10.1 QG2 ILE 91 - HA LEU 64 far 0 65 0 - 7.5-8.3 HB2 LEU 108 - HA LEU 64 far 0 97 0 - 7.8-9.6 QG1 VAL 53 - HA LEU 64 far 0 87 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 1811 from aliabs.peaks (1.63, 4.18, 53.78 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 64 + HA LEU 64 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 PRO 57 - HA LEU 64 far 6 60 10 - 5.0-7.8 HB2 LEU 97 - HA LEU 64 far 4 76 5 - 4.0-8.3 HB3 LEU 26 - HA LEU 64 far 0 87 0 - 6.6-9.3 HG LEU 108 - HA LEU 64 far 0 81 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 1812 from aliabs.peaks (1.15, 4.18, 53.78 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 64 + HA LEU 64 OK 100 100 100 100 3.4-3.6 3.7=100 QG2 THR 92 - HA LEU 64 far 0 99 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 1813 from aliabs.peaks (0.65, 4.18, 53.78 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 64 + HA LEU 64 OK 100 100 100 100 4.0-4.1 4.0=100 QD1 ILE 56 - HA LEU 64 far 0 100 0 - 6.1-7.8 Violated in 18 structures by 0.05 A. Peak 1814 from aliabs.peaks (0.87, 4.18, 53.78 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HA LEU 64 OK 99 100 100 99 2.4-3.3 1849=76, 2.1/1841=56...(12) QD2 LEU 97 + HA LEU 64 OK 50 89 80 71 2.0-8.0 1849=25, 1822/3.0=15...(21) QD1 LEU 97 - HA LEU 64 poor 18 65 45 62 2.9-7.5 2.1/1849=18, 1822/3.0=9...(19) QG2 ILE 56 - HA LEU 64 far 0 78 0 - 4.5-5.7 QD1 ILE 101 - HA LEU 64 far 0 68 0 - 5.5-9.3 QG2 ILE 101 - HA LEU 64 far 0 73 0 - 7.5-10.1 Violated in 1 structures by 0.00 A. Peak 1817 from aliabs.peaks (4.18, 0.92, 42.22 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.3 3.0=100 HA PHE 67 - HB2 LEU 64 far 0 73 0 - 9.6-10.6 HA TRP 88 - HB2 LEU 64 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1818 from aliabs.peaks (0.92, 0.92, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 64 + HB2 LEU 64 OK 100 100 - 100 Peak 1819 from aliabs.peaks (1.63, 0.92, 42.22 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 97 + HB2 LEU 64 OK 71 76 95 99 3.3-8.6 3.1/1822=28, ~1814=25...(29) HB2 PRO 57 + HB2 LEU 64 OK 60 60 100 100 3.4-6.8 ~10628=87, ~8267=87...(40) HG LEU 108 + HB2 LEU 64 OK 48 81 100 60 5.0-6.4 ~9878=31, ~9266=22...(6) HB3 LEU 26 - HB2 LEU 64 far 0 87 0 - 8.0-10.4 HB2 LYS 114 - HB2 LEU 64 far 0 78 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 1820 from aliabs.peaks (1.15, 0.92, 42.22 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.9-3.0 3.0=100 QG2 THR 92 - HB2 LEU 64 far 0 99 0 - 5.0-6.9 QB ALA 105 - HB2 LEU 64 far 0 89 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1821 from aliabs.peaks (0.65, 0.92, 42.22 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.5-2.8 3.1=100 QD1 ILE 56 - HB2 LEU 64 far 0 100 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 1822 from aliabs.peaks (0.87, 0.92, 42.22 ppm; 2.86 A): 3 out of 6 assignments used, quality = 0.99: * QD1 LEU 64 + HB2 LEU 64 OK 98 100 100 98 2.1-2.4 1850=78, 1851/1.8=40...(15) QD2 LEU 97 + HB2 LEU 64 OK 45 89 70 72 2.1-7.5 1850=22, 11016/10988=19...(28) QD1 LEU 97 + HB2 LEU 64 OK 21 65 55 57 1.9-7.4 2.1/1850=15...(21) QG2 ILE 56 - HB2 LEU 64 far 0 78 0 - 4.6-6.4 QD1 ILE 101 - HB2 LEU 64 far 0 68 0 - 4.7-8.9 QG2 ILE 101 - HB2 LEU 64 far 0 73 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 1825 from aliabs.peaks (4.18, 1.63, 42.22 ppm; 4.95 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.7-2.9 3.0=100 HA TRP 88 + HB2 LEU 87 OK 91 91 100 100 4.3-5.8 8826/8881=54, ~7009=47...(15) HA LYS 76 + HB2 LEU 87 OK 23 67 35 100 5.0-7.2 8903/3.2=64, ~10772=44...(26) HA LEU 64 - HB3 LEU 26 far 0 56 0 - 6.6-9.3 HA PHE 67 - HB3 LEU 26 far 0 34 0 - 6.7-9.6 HA PHE 43 - HB3 LEU 26 far 0 42 0 - 9.1-11.4 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1826 from aliabs.peaks (0.92, 1.63, 42.22 ppm; 3.63 A): 4 out of 20 assignments used, quality = 1.00: * HB2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 29 + HB3 LEU 26 OK 55 55 100 100 3.4-4.4 8074/3.2=58...(26) QG2 ILE 56 + HB3 LEU 64 OK 34 60 85 67 3.3-5.2 10622=49, 1834/3.0=13...(9) QD1 LEU 97 + HB3 LEU 64 OK 31 73 50 83 2.8-8.9 ~1822=15, ~1850=13...(29) QG2 ILE 56 - HB3 LEU 26 far 4 27 15 - 3.4-6.6 QG1 VAL 63 - HB3 LEU 26 far 2 49 5 - 2.4-7.1 QD1 ILE 101 - HB3 LEU 64 far 0 71 0 - 5.1-10.0 QG2 ILE 91 - HB2 LEU 87 far 0 57 0 - 5.2-8.1 QG1 VAL 63 - HB3 LEU 64 far 0 95 0 - 5.6-5.9 QG1 VAL 53 - HB3 LEU 26 far 0 43 0 - 6.4-9.1 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.5-9.1 QG2 ILE 101 - HB3 LEU 64 far 0 65 0 - 6.6-9.6 HB2 LEU 108 - HB3 LEU 64 far 0 97 0 - 6.9-8.7 QG1 VAL 53 - HB3 LEU 64 far 0 87 0 - 7.0-9.5 QG2 ILE 91 - HB3 LEU 64 far 0 65 0 - 7.7-8.5 HB2 LEU 64 - HB3 LEU 26 far 0 56 0 - 8.0-10.4 HB2 LEU 108 - HB2 LEU 87 far 0 90 0 - 8.7-12.0 QG2 VAL 80 - HB2 LEU 87 far 0 86 0 - 9.2-11.5 QD1 LEU 97 - HB2 LEU 87 far 0 65 0 - 9.9-12.1 QD1 LEU 97 - HB3 LEU 26 far 0 34 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 1827 from aliabs.peaks (1.63, 1.63, 42.22 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 HB2 LEU 87 + HB2 LEU 87 OK 91 91 - 100 HB3 LEU 26 + HB3 LEU 26 OK 43 43 - 100 Peak 1828 from aliabs.peaks (1.15, 1.63, 42.22 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.5-2.7 3.0=100 HG2 LYS 76 + HB2 LEU 87 OK 57 81 70 100 4.0-6.9 11055/8880=38...(38) QG2 THR 92 - HB3 LEU 64 far 0 99 0 - 6.2-8.3 HG LEU 64 - HB3 LEU 26 far 0 56 0 - 6.5-8.7 QB ALA 105 - HB2 LEU 87 far 0 80 0 - 6.8-7.6 QG2 THR 92 - HB2 LEU 87 far 0 91 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 1829 from aliabs.peaks (0.65, 1.63, 42.22 ppm; 4.64 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.0-2.2 3.1=100 QD1 ILE 56 + HB3 LEU 26 OK 55 55 100 100 1.9-4.9 10595/3.1=83...(29) QD1 ILE 56 - HB3 LEU 64 poor 20 100 20 - 5.0-7.3 QD1 ILE 83 - HB2 LEU 87 far 0 55 0 - 6.7-8.9 QD2 LEU 64 - HB3 LEU 26 far 0 56 0 - 7.2-9.0 QD1 LEU 126 - HB2 LEU 87 far 0 93 0 - 8.1-11.7 QD2 LEU 79 - HB2 LEU 87 far 0 80 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1830 from aliabs.peaks (0.87, 1.63, 42.22 ppm; 3.94 A): 4 out of 13 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 63 78 95 85 3.3-5.2 11010=68, 1838/3.0=18...(13) QD2 LEU 97 + HB3 LEU 64 OK 46 89 60 87 3.3-8.8 1822/1.8=26, 1814/3.0=21...(31) QD1 LEU 97 + HB3 LEU 64 OK 34 65 60 87 2.8-8.9 1822/1.8=18, ~1822=17...(28) QG2 ILE 56 - HB3 LEU 26 poor 7 37 20 - 3.4-6.6 QD1 ILE 101 - HB3 LEU 64 far 0 68 0 - 5.1-10.0 QG2 ILE 101 - HB3 LEU 64 far 0 73 0 - 6.6-9.6 QD1 LEU 64 - HB3 LEU 26 far 0 56 0 - 6.9-8.7 QG2 ILE 83 - HB2 LEU 87 far 0 94 0 - 7.3-8.5 HB3 LEU 42 - HB3 LEU 26 far 0 56 0 - 7.4-10.3 QD2 LEU 97 - HB3 LEU 26 far 0 44 0 - 9.2-15.5 QD1 LEU 97 - HB2 LEU 87 far 0 57 0 - 9.9-12.1 QD1 LEU 97 - HB3 LEU 26 far 0 30 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 1833 from aliabs.peaks (4.18, 1.15, 27.00 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 64 + HG LEU 64 OK 100 100 100 100 3.4-3.6 3.7=100 HA PHE 67 - HG LEU 64 far 0 73 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 1834 from aliabs.peaks (0.92, 1.15, 27.00 ppm; 4.18 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.9-3.0 3.0=100 QG2 ILE 56 + HG LEU 64 OK 46 60 100 77 3.2-4.9 10622/3.0=39...(11) QD1 LEU 97 + HG LEU 64 OK 21 73 35 82 4.3-9.0 1842/2.1=17, ~1822=13...(23) QD2 LEU 29 - HG LEU 64 far 0 100 0 - 5.3-7.5 QG1 VAL 63 - HG LEU 64 far 0 95 0 - 6.1-6.8 HB2 LEU 108 - HG LEU 64 far 0 97 0 - 6.7-8.8 QG2 ILE 91 - HG LEU 64 far 0 65 0 - 6.8-7.7 QG1 VAL 53 - HG LEU 64 far 0 87 0 - 6.9-8.6 QD1 ILE 101 - HG LEU 64 far 0 71 0 - 7.1-11.4 QG2 ILE 101 - HG LEU 64 far 0 65 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 1835 from aliabs.peaks (1.63, 1.15, 27.00 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 64 + HG LEU 64 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 PRO 57 + HG LEU 64 OK 36 60 60 100 3.8-6.5 2.3/10628=77, ~8267=49...(36) HB2 LEU 97 - HG LEU 64 far 0 76 0 - 6.0-11.0 HB3 LEU 26 - HG LEU 64 far 0 87 0 - 6.5-8.7 HG LEU 108 - HG LEU 64 far 0 81 0 - 6.7-8.2 HB2 LYS 114 - HG LEU 64 far 0 78 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 1836 from aliabs.peaks (1.15, 1.15, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 64 + HG LEU 64 OK 100 100 - 100 Peak 1837 from aliabs.peaks (0.65, 1.15, 27.00 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 - HG LEU 64 far 0 100 0 - 4.7-6.5 HB3 LEU 116 - HG LEU 64 far 0 85 0 - 8.2-9.5 QD2 LEU 79 - HG LEU 64 far 0 89 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1838 from aliabs.peaks (0.87, 1.15, 27.00 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 64 OK 37 78 70 68 3.2-4.9 11010/3.0=37...(8) QD1 LEU 97 - HG LEU 64 poor 13 65 20 - 4.3-9.0 QD2 LEU 97 - HG LEU 64 far 0 89 0 - 4.7-9.6 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 7.1-11.4 QG2 ILE 101 - HG LEU 64 far 0 73 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 1841 from aliabs.peaks (4.18, 0.65, 25.42 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 4.0-4.1 4.0=71, 3.0/1843=64...(16) HA PHE 67 - QD2 LEU 64 far 0 73 0 - 7.7-8.0 HA TRP 88 - QD2 LEU 64 far 0 99 0 - 8.1-9.5 HA PHE 43 - QD2 LEU 64 far 0 85 0 - 9.5-10.7 Violated in 20 structures by 0.53 A. Peak 1842 from aliabs.peaks (0.92, 0.65, 25.42 ppm; 3.26 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.5-2.8 3.1=100 QD1 LEU 97 + QD2 LEU 64 OK 32 73 55 78 2.9-7.3 9129/11013=25...(29) QG2 ILE 56 + QD2 LEU 64 OK 24 60 50 80 3.5-4.8 10622/3.1=24...(16) HB2 LEU 108 - QD2 LEU 64 poor 15 97 25 61 3.9-5.6 3.0/8369=35...(7) QD1 ILE 101 - QD2 LEU 64 far 0 71 0 - 5.3-9.1 QG2 ILE 91 - QD2 LEU 64 far 0 65 0 - 5.4-6.1 QG1 VAL 53 - QD2 LEU 64 far 0 87 0 - 5.6-7.2 QG2 ILE 101 - QD2 LEU 64 far 0 65 0 - 5.9-7.8 QG1 VAL 63 - QD2 LEU 64 far 0 95 0 - 6.1-6.8 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 6.1-7.9 QG2 ILE 136 - QD2 LEU 64 far 0 71 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1843 from aliabs.peaks (1.63, 0.65, 25.42 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.0-2.2 3.1=97, 1851/2.1=43...(23) HB2 PRO 57 + QD2 LEU 64 OK 56 60 95 98 1.9-4.4 2.3/11012=47...(33) HG LEU 108 - QD2 LEU 64 far 4 81 5 - 3.9-5.2 HB2 LEU 97 - QD2 LEU 64 far 0 76 0 - 5.3-9.0 HB2 LYS 114 - QD2 LEU 64 far 0 78 0 - 5.3-7.0 HB3 LEU 26 - QD2 LEU 64 far 0 87 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 1844 from aliabs.peaks (1.15, 0.65, 25.42 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 - QD2 LEU 64 far 0 99 0 - 5.0-6.4 QB ALA 105 - QD2 LEU 64 far 0 89 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 1845 from aliabs.peaks (0.65, 0.65, 25.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + QD2 LEU 64 OK 100 100 - 100 Peak 1846 from aliabs.peaks (0.87, 0.65, 25.42 ppm; 2.60 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 97 - QD2 LEU 64 poor 13 65 20 - 2.9-7.3 QG2 ILE 56 - QD2 LEU 64 far 8 78 10 - 3.5-4.8 QD2 LEU 97 - QD2 LEU 64 far 0 89 0 - 4.1-7.4 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 5.3-9.1 QG2 ILE 101 - QD2 LEU 64 far 0 73 0 - 5.9-7.8 HB3 LEU 42 - QD2 LEU 64 far 0 100 0 - 9.3-10.2 QG2 ILE 136 - QD2 LEU 64 far 0 68 0 - 9.4-10.7 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1849 from aliabs.peaks (4.18, 0.87, 22.38 ppm; 2.99 A): 2 out of 6 assignments used, quality = 0.98: * HA LEU 64 + QD1 LEU 64 OK 97 100 100 97 2.4-3.3 1814=51, 1841/2.1=48...(11) HA LEU 64 + QD2 LEU 97 OK 30 68 70 64 2.0-8.0 1814=25, 3.0/1822=13...(19) HA PHE 67 - QD1 LEU 64 far 0 73 0 - 5.9-6.7 HA TRP 88 - QD1 LEU 64 far 0 99 0 - 7.3-8.7 HA TRP 88 - QD2 LEU 97 far 0 65 0 - 7.5-9.6 HA PHE 67 - QD2 LEU 97 far 0 42 0 - 9.8-14.5 Violated in 4 structures by 0.02 A. Peak 1850 from aliabs.peaks (0.92, 0.87, 22.38 ppm; 2.50 A): 3 out of 20 assignments used, quality = 0.96: * HB2 LEU 64 + QD1 LEU 64 OK 90 100 100 90 2.1-2.4 3.2=48, 1.8/1851=30...(13) QD1 LEU 97 + QD2 LEU 97 OK 42 42 100 100 1.9-2.1 2.1=100 HB2 LEU 64 + QD2 LEU 97 OK 20 68 55 55 2.1-7.5 1822=18, 10988/11016=13...(15) QD1 LEU 97 - QD1 LEU 64 poor 14 73 50 37 2.0-5.9 3228=10, 1842/2.1=7...(13) QD1 ILE 101 - QD2 LEU 97 poor 12 41 30 - 1.8-5.9 HB2 LEU 108 - QD1 LEU 64 far 0 97 0 - 3.9-5.9 QG2 ILE 101 - QD2 LEU 97 far 0 37 0 - 4.1-6.3 QG2 ILE 91 - QD1 LEU 64 far 0 65 0 - 4.2-4.8 QG2 ILE 56 - QD1 LEU 64 far 0 60 0 - 4.3-5.8 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.8-6.6 QG1 VAL 63 - QD2 LEU 97 far 0 60 0 - 5.0-9.9 QD1 ILE 101 - QD1 LEU 64 far 0 71 0 - 5.3-8.7 QD2 LEU 29 - QD2 LEU 97 far 0 67 0 - 5.6-10.5 QG2 ILE 91 - QD2 LEU 97 far 0 37 0 - 5.6-7.9 QG2 ILE 56 - QD2 LEU 97 far 0 34 0 - 5.7-10.3 QG1 VAL 63 - QD1 LEU 64 far 0 95 0 - 5.8-6.5 HB2 LEU 108 - QD2 LEU 97 far 0 63 0 - 5.8-7.8 QG2 ILE 101 - QD1 LEU 64 far 0 65 0 - 6.6-8.1 QG1 VAL 53 - QD1 LEU 64 far 0 87 0 - 7.3-8.7 QG1 VAL 53 - QD2 LEU 97 far 0 53 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 1851 from aliabs.peaks (1.63, 0.87, 22.38 ppm; 3.16 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 64 + QD1 LEU 64 OK 100 100 100 100 3.1-3.2 3.2=97, 1.8/1850=67...(16) HB2 LEU 97 + QD2 LEU 97 OK 44 44 100 100 2.2-3.2 3.1=100 HB3 LEU 64 - QD2 LEU 97 far 10 68 15 - 3.3-8.8 HB2 LEU 97 - QD1 LEU 64 far 4 76 5 - 3.7-8.0 HG LEU 108 - QD1 LEU 64 far 0 81 0 - 4.1-5.2 HB2 PRO 57 - QD1 LEU 64 far 0 60 0 - 4.3-6.7 HG LEU 108 - QD2 LEU 97 far 0 48 0 - 4.4-6.5 HB2 PRO 57 - QD2 LEU 97 far 0 34 0 - 5.6-10.6 HB3 LEU 26 - QD1 LEU 64 far 0 87 0 - 6.9-8.7 HB2 LYS 114 - QD1 LEU 64 far 0 78 0 - 7.6-9.0 HB3 LEU 26 - QD2 LEU 97 far 0 53 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 1852 from aliabs.peaks (1.15, 0.87, 22.38 ppm; 2.77 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 64 + QD1 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 - QD2 LEU 97 far 10 65 15 - 2.0-4.5 QG2 THR 92 - QD1 LEU 64 far 0 99 0 - 4.0-5.7 HG LEU 64 - QD2 LEU 97 far 0 68 0 - 4.7-9.6 QB ALA 105 - QD2 LEU 97 far 0 54 0 - 5.5-8.9 QB ALA 105 - QD1 LEU 64 far 0 89 0 - 7.7-8.7 HG2 LYS 76 - QD1 LEU 64 far 0 90 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1853 from aliabs.peaks (0.65, 0.87, 22.38 ppm; 2.65 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 64 - QD2 LEU 97 far 0 68 0 - 4.1-7.4 QD1 ILE 56 - QD1 LEU 64 far 0 100 0 - 5.6-7.0 HB3 LEU 116 - QD1 LEU 64 far 0 85 0 - 6.5-8.0 QD1 ILE 56 - QD2 LEU 97 far 0 67 0 - 7.0-12.2 QD2 LEU 79 - QD1 LEU 64 far 0 89 0 - 7.6-8.7 QD1 ILE 83 - QD1 LEU 64 far 0 63 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1854 from aliabs.peaks (0.87, 0.87, 22.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 64 + QD1 LEU 64 OK 100 100 - 100 QD2 LEU 97 + QD2 LEU 97 OK 54 54 - 100 Peak 1857 from aliabs.peaks (4.36, 4.36, 52.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 Peak 1858 from aliabs.peaks (2.48, 4.36, 52.38 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 28 - HA ASP 65 far 0 73 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 1859 from aliabs.peaks (3.04, 4.36, 52.38 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 67 - HA ASP 65 far 14 92 15 - 4.7-6.4 HB2 TYR 27 - HA ASP 65 far 0 85 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 1862 from aliabs.peaks (4.36, 2.48, 38.87 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 30 - HB2 ASP 65 far 0 68 0 - 6.3-8.8 HA ASN 96 - HB2 ASP 65 far 0 95 0 - 7.1-10.3 HA TYR 70 - HB2 ASP 65 far 0 89 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 1863 from aliabs.peaks (2.48, 2.48, 38.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 Peak 1864 from aliabs.peaks (3.04, 2.48, 38.87 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 - HB2 ASP 65 poor 18 92 20 - 4.4-7.3 HB2 TYR 27 - HB2 ASP 65 far 0 85 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1867 from aliabs.peaks (4.36, 3.04, 38.87 ppm; 5.05 A): 2 out of 10 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 65 + HB2 PHE 67 OK 28 41 70 98 4.7-6.4 8398/3.7=73...(16) HA ASP 30 - HB2 PHE 67 far 0 22 0 - 6.7-10.0 HA ASN 96 - HB3 ASP 65 far 0 95 0 - 7.1-9.2 HA ASP 30 - HB3 ASP 65 far 0 68 0 - 7.2-9.3 HA TYR 70 - HB2 PHE 67 far 0 32 0 - 8.1-8.6 HA ASP 65 - HB2 TYR 27 far 0 61 0 - 8.8-10.4 HA TYR 70 - HB3 ASP 65 far 0 89 0 - 8.9-10.1 HA ASP 30 - HB2 TYR 27 far 0 35 0 - 9.4-11.0 HA ILE 56 - HB2 TYR 27 far 0 44 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1868 from aliabs.peaks (2.48, 3.04, 38.87 ppm; 4.20 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 + HB2 TYR 27 OK 27 38 75 94 2.8-5.8 ~8050=44, 8049/1.8=44...(10) HB2 ASP 65 - HB2 PHE 67 poor 14 41 35 - 4.4-7.3 HB2 ASP 65 - HB2 TYR 27 far 0 61 0 - 9.2-11.2 HG3 GLU 28 - HB3 ASP 65 far 0 73 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1869 from aliabs.peaks (3.04, 3.04, 38.87 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 45 45 - 100 HB2 PHE 67 + HB2 PHE 67 OK 34 34 - 100 Peak 1871 from aliabs.peaks (7.64, 3.84, 56.99 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.7-2.8 2.8=100 H LEU 97 - HA LEU 66 far 0 85 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1872 from aliabs.peaks (3.84, 3.84, 56.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 66 + HA LEU 66 OK 100 100 - 100 Peak 1873 from aliabs.peaks (1.58, 3.84, 56.99 ppm; 5.25 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 108 - HA LEU 66 far 0 68 0 - 8.3-9.6 HB2 LEU 97 - HA LEU 66 far 0 73 0 - 8.6-13.0 HB2 LEU 79 - HA LEU 66 far 0 93 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1874 from aliabs.peaks (1.47, 3.84, 56.99 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 66 + HA LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 29 - HA LEU 66 far 0 89 0 - 7.7-9.3 HB3 LYS 114 - HA LEU 66 far 0 95 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1875 from aliabs.peaks (1.76, 3.84, 56.99 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 66 + HA LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HG LEU 95 - HA LEU 66 far 0 100 0 - 6.3-8.5 HG LEU 39 - HA LEU 66 far 0 96 0 - 6.7-7.2 HB3 MET 59 - HA LEU 66 far 0 89 0 - 7.8-10.5 HB3 ARG 35 - HA LEU 66 far 0 99 0 - 8.4-11.3 HG LEU 72 - HA LEU 66 far 0 76 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1876 from aliabs.peaks (0.60, 3.84, 56.99 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HA LEU 66 OK 100 100 100 100 1.8-2.2 1907=100, 1906/2.8=61...(21) QG1 VAL 71 - HA LEU 66 far 0 99 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 1877 from aliabs.peaks (0.69, 3.84, 56.99 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.6-3.9 4.0=100 QD2 LEU 39 + HA LEU 66 OK 98 98 100 100 4.0-4.4 11496/3.0=67, 8117=65...(23) HB3 LEU 116 - HA LEU 66 far 0 92 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 1879 from aliabs.peaks (8.63, 3.84, 56.99 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.4-3.6 6660/3.6=82...(12) H LEU 42 - HA LEU 66 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1880 from aliabs.peaks (1.38, 3.84, 56.99 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.4-3.8 1.8/1881=86, 3.2/8462=71...(15) HG LEU 116 + HA LEU 66 OK 79 83 95 100 3.9-5.5 2.1/9372=83, 2.1/9375=50...(18) HB3 LEU 39 - HA LEU 66 far 0 99 0 - 7.3-8.9 HB2 ARG 35 - HA LEU 66 far 0 78 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 1881 from aliabs.peaks (1.90, 3.84, 56.99 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 66 OK 100 100 100 100 2.4-3.8 3.2/8462=67...(16) HB3 GLN 111 - HA LEU 66 far 0 99 0 - 5.9-7.8 QE MET 68 - HA LEU 66 far 0 97 0 - 7.2-7.4 HB2 MET 59 - HA LEU 66 far 0 99 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 1883 from aliabs.peaks (3.84, 1.58, 43.18 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.6-3.0 3.0=100 HA MET 68 + HB2 LEU 66 OK 25 78 35 89 7.5-8.3 10195/4.4=57, ~6663=40...(6) HA LYS 36 - HB2 LEU 66 far 0 78 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 1884 from aliabs.peaks (1.58, 1.58, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB2 LEU 66 OK 100 100 - 100 Peak 1885 from aliabs.peaks (1.47, 1.58, 43.18 ppm; 5.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HB2 LEU 66 far 13 89 15 - 6.6-8.6 HB3 LYS 114 - HB2 LEU 66 far 0 95 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1886 from aliabs.peaks (1.76, 1.58, 43.18 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 39 + HB2 LEU 66 OK 96 96 100 100 4.3-6.0 2.1/11496=97, ~11497=95...(34) HB3 ARG 35 + HB2 LEU 66 OK 29 99 65 45 6.6-9.6 606/11465=27...(4) HG LEU 95 - HB2 LEU 66 far 0 100 0 - 8.5-10.6 HB3 MET 59 - HB2 LEU 66 far 0 89 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1887 from aliabs.peaks (0.60, 1.58, 43.18 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.5-3.2 3.1=100 QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1888 from aliabs.peaks (0.69, 1.58, 43.18 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 39 + HB2 LEU 66 OK 98 98 100 100 1.8-3.1 11496=94, 11497/1.8=78...(37) HB3 LEU 116 - HB2 LEU 66 far 0 92 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 1891 from aliabs.peaks (3.84, 1.47, 43.18 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 68 + HB3 LEU 66 OK 21 78 30 90 7.5-8.0 10195/4.4=57, ~6663=40...(6) HA LYS 36 - HB3 LEU 66 far 0 78 0 - 7.8-9.8 HD2 PRO 118 - HB3 LEU 66 far 0 89 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 1892 from aliabs.peaks (1.58, 1.47, 43.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1893 from aliabs.peaks (1.47, 1.47, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB3 LEU 66 OK 100 100 - 100 Peak 1894 from aliabs.peaks (1.76, 1.47, 43.18 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 39 + HB3 LEU 66 OK 96 96 100 100 4.4-5.9 ~11496=98, 2.1/11497=85...(36) HB3 ARG 35 - HB3 LEU 66 far 15 99 15 - 7.4-10.7 HG LEU 95 - HB3 LEU 66 far 0 100 0 - 8.6-10.9 HB3 MET 59 - HB3 LEU 66 far 0 89 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1895 from aliabs.peaks (0.60, 1.47, 43.18 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.3-3.2 3.1=100 QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1896 from aliabs.peaks (0.69, 1.47, 43.18 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 39 + HB3 LEU 66 OK 98 98 100 100 1.9-3.0 11496/1.8=93, 11497=83...(41) HB3 LEU 116 + HB3 LEU 66 OK 78 92 85 100 4.7-7.1 3.1/10690=69, ~11090=54...(34) Violated in 0 structures by 0.00 A. Peak 1899 from aliabs.peaks (3.84, 1.76, 26.41 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 100 100 100 100 2.9-3.7 3.7=100 HA LEU 66 + HG LEU 39 OK 85 85 100 100 6.7-7.2 8117/2.1=96, ~11496=88...(17) HA MET 68 + HG LEU 95 OK 73 73 100 100 4.3-7.1 ~8443=89, ~9979=88...(26) HA LYS 36 + HG LEU 39 OK 60 60 100 100 4.2-4.6 9790/2.1=94, ~11242=73...(17) HA LEU 66 - HG LEU 95 poor 20 97 25 81 6.3-8.5 ~11441=60, ~10944=27...(5) HA LEU 72 - HG LEU 95 poor 17 58 45 66 6.8-9.1 3.9/3148=20, ~2130=12...(12) HA MET 68 - HG LEU 39 far 6 60 10 - 7.5-8.8 HA ALA 104 - HG LEU 95 far 0 95 0 - 8.1-12.3 HA MET 68 - HG LEU 66 far 0 78 0 - 8.2-9.7 HD2 PRO 118 - HG LEU 66 far 0 89 0 - 8.4-11.6 HA LYS 36 - HG LEU 66 far 0 78 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1900 from aliabs.peaks (1.58, 1.76, 26.41 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 66 + HG LEU 39 OK 85 85 100 100 4.3-6.0 11496/2.1=98, ~11497=95...(34) HG3 LYS 36 + HG LEU 39 OK 63 85 100 74 6.6-7.2 ~8114=37, 3.8/8134=34...(4) HB2 LEU 97 + HG LEU 95 OK 48 68 70 100 4.5-8.4 ~10096=98, ~10117=96...(37) HG LEU 108 - HG LEU 95 lone 1 63 35 2 6.5-9.7 HB2 LEU 66 - HG LEU 95 far 0 97 0 - 8.5-10.6 HG2 ARG 55 - HG LEU 66 far 0 78 0 - 9.1-12.7 HG3 ARG 55 - HG LEU 66 far 0 73 0 - 9.3-13.4 HB2 LEU 97 - HG LEU 66 far 0 73 0 - 9.4-14.1 HG LEU 108 - HG LEU 66 far 0 68 0 - 9.9-11.9 HB2 LEU 79 - HG LEU 66 far 0 93 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 1901 from aliabs.peaks (1.47, 1.76, 26.41 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 66 + HG LEU 39 OK 85 85 100 100 4.4-5.9 ~11496=98, 11497/2.1=90...(35) HB3 LEU 29 + HG LEU 39 OK 59 70 85 100 5.7-10.0 ~10976=74, ~11472=62...(12) HG12 ILE 91 + HG LEU 95 OK 29 58 60 85 6.8-8.7 3.0/11493=34, ~9071=27...(9) HB3 LYS 114 - HG LEU 66 far 5 95 5 - 7.1-9.5 HB3 LEU 29 - HG LEU 95 far 4 83 5 - 6.8-10.5 HB3 LEU 29 - HG LEU 66 far 0 89 0 - 8.0-11.1 HB3 LEU 66 - HG LEU 95 far 0 97 0 - 8.6-10.9 HG13 ILE 101 - HG LEU 95 far 0 63 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 1902 from aliabs.peaks (1.76, 1.76, 26.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 HG LEU 95 + HG LEU 95 OK 97 97 - 100 HG LEU 39 + HG LEU 39 OK 77 77 - 100 Peak 1903 from aliabs.peaks (0.60, 1.76, 26.41 ppm; 4.52 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 71 - HG LEU 95 far 0 95 0 - 6.2-8.6 QD1 LEU 66 - HG LEU 39 far 0 85 0 - 6.3-7.1 QD1 LEU 66 - HG LEU 95 far 0 97 0 - 7.0-8.7 QG1 VAL 71 - HG LEU 39 far 0 82 0 - 8.7-10.0 QG1 VAL 71 - HG LEU 66 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1904 from aliabs.peaks (0.69, 1.76, 26.41 ppm; 5.23 A): 4 out of 9 assignments used, quality = 1.00: * QD2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 98 98 100 100 3.0-4.0 11496/2.9=86...(32) QD2 LEU 66 + HG LEU 39 OK 81 85 95 100 4.6-6.4 ~11496=59, ~11497=54...(27) QD2 LEU 39 + HG LEU 39 OK 81 81 100 100 2.1-2.1 2.1=100 HB3 LEU 116 - HG LEU 66 far 5 92 5 - 4.9-8.3 QD2 LEU 66 - HG LEU 95 far 0 97 0 - 8.0-10.5 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 8.0-10.0 QD2 LEU 39 - HG LEU 95 far 0 94 0 - 8.4-10.7 QD2 LEU 87 - HG LEU 95 far 0 66 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 1906 from aliabs.peaks (7.64, 0.60, 21.23 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.8-3.8 4.5=100 H LEU 97 - QD1 LEU 66 far 0 85 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1907 from aliabs.peaks (3.84, 0.60, 21.23 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.8-2.2 1876=77, 2.8/1906=52...(21) HD2 PRO 118 - QD1 LEU 66 far 0 89 0 - 6.8-8.4 HA MET 68 - QD1 LEU 66 far 0 78 0 - 7.4-7.8 HA THR 110 - QD1 LEU 66 far 0 81 0 - 7.7-9.0 HA LYS 36 - QD1 LEU 66 far 0 78 0 - 9.3-10.1 HA ALA 104 - QD1 LEU 66 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1908 from aliabs.peaks (1.58, 0.60, 21.23 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.5-3.2 3.1=100 HG LEU 108 - QD1 LEU 66 far 0 68 0 - 7.1-8.2 HG2 ARG 55 - QD1 LEU 66 far 0 78 0 - 7.5-11.2 HG3 ARG 55 - QD1 LEU 66 far 0 73 0 - 7.5-11.6 HB2 LEU 97 - QD1 LEU 66 far 0 73 0 - 7.8-11.3 HB2 LEU 79 - QD1 LEU 66 far 0 93 0 - 8.1-10.9 HG2 ARG 109 - QD1 LEU 66 far 0 85 0 - 8.5-11.0 HG3 ARG 109 - QD1 LEU 66 far 0 100 0 - 9.2-11.9 HG3 ARG 124 - QD1 LEU 66 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1909 from aliabs.peaks (1.47, 0.60, 21.23 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 LYS 114 - QD1 LEU 66 far 0 95 0 - 4.8-6.3 HD3 LYS 114 - QD1 LEU 66 far 0 71 0 - 7.7-8.6 HB3 LEU 29 - QD1 LEU 66 far 0 89 0 - 8.0-9.3 HG12 ILE 91 - QD1 LEU 66 far 0 63 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1910 from aliabs.peaks (1.76, 0.60, 21.23 ppm; 3.22 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 66 far 0 89 0 - 5.6-8.3 HG LEU 39 - QD1 LEU 66 far 0 96 0 - 6.3-7.1 HG LEU 95 - QD1 LEU 66 far 0 100 0 - 7.0-8.7 HB3 ARG 55 - QD1 LEU 66 far 0 78 0 - 7.8-10.1 HB ILE 58 - QD1 LEU 66 far 0 60 0 - 8.1-10.3 HB3 ARG 35 - QD1 LEU 66 far 0 99 0 - 8.5-11.0 HG LEU 72 - QD1 LEU 66 far 0 76 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1911 from aliabs.peaks (0.60, 0.60, 21.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 1912 from aliabs.peaks (0.69, 0.60, 21.23 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 39 - QD1 LEU 66 far 0 98 0 - 3.7-4.2 HB3 LEU 116 - QD1 LEU 66 far 0 92 0 - 4.2-5.5 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1913 from aliabs.peaks (7.31, 0.60, 21.23 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 67 + QD1 LEU 66 OK 100 100 100 100 4.4-4.7 6650/2.1=90, 3.6/1907=85...(18) QD TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.8-3.4 2.5/9898=84, 2.2/9903=83...(24) H ASP 30 - QD1 LEU 66 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1914 from aliabs.peaks (7.64, 0.69, 24.82 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-4.1 4.5=100 H LEU 97 - QD2 LEU 66 far 0 85 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 1915 from aliabs.peaks (3.84, 0.69, 24.82 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.6-3.9 4.0=100 HA LYS 36 - QD2 LEU 66 far 0 78 0 - 7.1-8.9 HD2 PRO 118 - QD2 LEU 66 far 0 89 0 - 7.2-10.2 HA MET 68 - QD2 LEU 66 far 0 78 0 - 7.8-8.8 HA THR 110 - QD2 LEU 66 far 0 81 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 1916 from aliabs.peaks (1.58, 0.69, 24.82 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-2.4 3.1=100 HG3 ARG 55 - QD2 LEU 66 far 0 73 0 - 7.0-10.4 HG2 ARG 55 - QD2 LEU 66 far 0 78 0 - 7.0-9.9 HG LEU 108 - QD2 LEU 66 far 0 68 0 - 7.5-10.6 HB2 LEU 97 - QD2 LEU 66 far 0 73 0 - 8.9-13.6 HG3 LYS 36 - QD2 LEU 66 far 0 100 0 - 9.7-11.5 HB2 LEU 79 - QD2 LEU 66 far 0 93 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1917 from aliabs.peaks (1.47, 0.69, 24.82 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LYS 114 - QD2 LEU 66 far 0 95 0 - 5.6-7.2 HB3 LEU 29 - QD2 LEU 66 far 0 89 0 - 7.6-9.2 HD3 LYS 114 - QD2 LEU 66 far 0 71 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 1918 from aliabs.peaks (1.76, 0.69, 24.82 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 39 - QD2 LEU 66 far 0 96 0 - 4.6-6.4 HB3 ARG 55 - QD2 LEU 66 far 0 78 0 - 7.0-8.9 HB3 MET 59 - QD2 LEU 66 far 0 89 0 - 7.1-10.6 HB3 ARG 35 - QD2 LEU 66 far 0 99 0 - 7.4-9.9 HG LEU 95 - QD2 LEU 66 far 0 100 0 - 8.0-10.5 HB ILE 58 - QD2 LEU 66 far 0 60 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1919 from aliabs.peaks (0.60, 0.69, 24.82 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 71 - QD2 LEU 66 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1920 from aliabs.peaks (0.69, 0.69, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1921 from aliabs.peaks (7.31, 0.69, 24.82 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 67 + QD2 LEU 66 OK 100 100 100 100 4.1-4.7 6650/2.1=94, 6649/3.1=81...(16) QD TYR 115 + QD2 LEU 66 OK 100 100 100 100 1.8-3.5 2.2/11522=82...(35) H ASP 30 - QD2 LEU 66 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1922 from aliabs.peaks (7.31, 4.20, 58.65 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 67 + HA PHE 67 OK 100 100 100 100 2.7-2.8 2.8=100 H ASP 30 - HA PHE 67 far 0 100 0 - 7.2-9.5 QD TYR 115 - HA PHE 67 far 0 100 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1923 from aliabs.peaks (4.20, 4.20, 58.65 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 67 + HA PHE 67 OK 100 100 - 100 HA LYS 93 + HA LYS 93 OK 41 41 - 100 Peak 1924 from aliabs.peaks (3.02, 4.20, 58.65 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 65 + HA PHE 67 OK 90 92 100 98 5.9-7.0 ~8398=78, 6666/3.6=44...(13) HB3 ASP 65 - HA LYS 93 far 0 47 0 - 8.4-11.2 HE2 LYS 34 - HA PHE 67 far 0 60 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 1925 from aliabs.peaks (2.95, 4.20, 58.65 ppm; 5.25 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PHE 67 + HA PHE 67 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 + HA LYS 93 OK 57 57 100 100 4.2-5.8 5.9=70, 3.8/3057=66...(32) HE3 LYS 93 + HA LYS 93 OK 51 51 100 100 4.1-5.8 5.9=70, 3.8/3057=66...(33) HA VAL 71 - HA PHE 67 far 0 63 0 - 6.2-6.7 HB2 ASP 30 - HA PHE 67 far 0 83 0 - 6.7-9.5 HB2 TYR 119 - HA PHE 67 far 0 92 0 - 7.9-10.2 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 1926 from aliabs.peaks (6.83, 4.20, 58.65 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + HA PHE 67 OK 100 100 100 100 3.0-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 1929 from aliabs.peaks (7.10, 4.20, 58.65 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * H MET 68 + HA PHE 67 OK 100 100 100 100 3.5-3.6 3.6=100 QD TYR 70 + HA PHE 67 OK 73 85 100 86 1.9-5.2 4.4/6700=49, 2.6/1932=38...(8) Violated in 0 structures by 0.00 A. Peak 1930 from aliabs.peaks (7.51, 4.20, 58.65 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HA PHE 67 OK 100 100 100 100 3.6-3.9 6700=100, 6678/3.6=70...(16) Violated in 0 structures by 0.00 A. Peak 1931 from aliabs.peaks (3.15, 4.20, 58.65 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HA PHE 67 OK 100 100 100 100 3.2-5.6 6711/6700=96...(10) Violated in 0 structures by 0.00 A. Peak 1932 from aliabs.peaks (2.73, 4.20, 58.65 ppm; 5.57 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TYR 70 + HA PHE 67 OK 100 100 100 100 3.2-4.3 6712/6700=79...(14) HB2 ASN 96 + HA LYS 93 OK 29 46 65 97 5.1-7.6 3.0/9085=85...(4) HE2 LYS 76 - HA LYS 93 far 0 29 0 - 8.8-10.7 HB3 GLU 120 - HA PHE 67 far 0 100 0 - 9.5-13.3 HB3 ASP 40 - HA PHE 67 far 0 71 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1934 from aliabs.peaks (4.20, 3.02, 38.31 ppm; 6.41 A): 3 out of 5 assignments used, quality = 1.00: * HA PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 67 + HB3 ASP 65 OK 40 41 100 98 5.9-7.0 ~8398=72, 3.6/6666=41...(13) HA LEU 64 + HB3 ASP 65 OK 23 25 100 95 4.6-5.6 3.6/6630=87...(5) HA LYS 93 - HB3 ASP 65 far 0 29 0 - 8.4-11.2 HA LEU 64 - HB2 PHE 67 far 0 73 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1935 from aliabs.peaks (3.02, 3.02, 38.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 67 + HB2 PHE 67 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 34 34 - 100 Peak 1936 from aliabs.peaks (2.95, 3.02, 38.31 ppm; 4.18 A): 1 out of 10 assignments used, quality = 1.00: * HB3 PHE 67 + HB2 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HB3 ASP 65 poor 14 41 50 68 4.4-5.7 6667/6666=23, 1943=17...(10) HB2 ASP 30 - HB2 PHE 67 far 0 83 0 - 5.2-8.1 HB2 ASP 30 - HB3 ASP 65 far 0 29 0 - 6.8-10.0 HA VAL 71 - HB2 PHE 67 far 0 63 0 - 7.8-8.6 HB3 TYR 27 - HB2 PHE 67 far 0 89 0 - 8.8-10.0 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.3-10.9 HA VAL 71 - HB3 ASP 65 far 0 20 0 - 9.5-10.0 HB2 TYR 119 - HB2 PHE 67 far 0 92 0 - 9.5-12.8 HB3 TYR 27 - HB3 ASP 65 far 0 32 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1941 from aliabs.peaks (7.31, 2.95, 38.31 ppm; 4.78 A): 3 out of 8 assignments used, quality = 1.00: * H PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.3-2.7 3.7=100 QE PHE 106 + HB2 PHE 106 OK 55 55 100 100 4.4-4.4 4.4=100 H ASP 30 + HB3 PHE 67 OK 50 100 80 63 4.4-6.5 6134/10536=36...(7) H ASP 30 - HB3 TYR 27 far 0 33 0 - 7.2-8.4 QD TYR 115 - HB2 TYR 119 far 0 70 0 - 7.7-9.5 QD TYR 115 - HB3 PHE 67 far 0 100 0 - 9.3-10.8 H PHE 67 - HB3 TYR 27 far 0 33 0 - 9.3-10.5 H PHE 67 - HB2 TYR 119 far 0 71 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1943 from aliabs.peaks (3.02, 2.95, 38.31 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PHE 67 + HB3 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 65 + HB3 PHE 67 OK 21 92 35 64 4.4-5.7 6666/6667=23...(10) HE3 LYS 36 - HB3 TYR 27 far 0 33 0 - 5.7-10.8 HE2 LYS 36 - HB3 TYR 27 far 0 33 0 - 6.3-10.3 HE2 LYS 34 - HB3 PHE 67 far 0 60 0 - 8.2-12.7 HB2 PHE 67 - HB3 TYR 27 far 0 33 0 - 8.8-10.0 HB2 PHE 67 - HB2 TYR 119 far 0 71 0 - 9.5-12.8 HB3 ASP 65 - HB3 TYR 27 far 0 27 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1944 from aliabs.peaks (2.95, 2.95, 38.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PHE 67 + HB3 PHE 67 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 77 77 - 100 HB2 TYR 119 + HB2 TYR 119 OK 59 59 - 100 HB3 TYR 27 + HB3 TYR 27 OK 25 25 - 100 Peak 1948 from aliabs.peaks (7.10, 2.95, 38.31 ppm; 4.67 A): 3 out of 5 assignments used, quality = 1.00: * H MET 68 + HB3 PHE 67 OK 100 100 100 100 2.3-3.7 4.4=100 QE PHE 45 + HB2 TYR 119 OK 54 61 90 99 2.7-5.8 9428/3.0=60, 9427/3.9=48...(12) QD PHE 106 + HB2 PHE 106 OK 41 41 100 100 2.3-2.5 2.5=100 QD TYR 70 - HB2 TYR 119 poor 13 53 85 28 3.2-7.8 ~4752=27 QD TYR 70 - HB3 PHE 67 far 8 85 10 - 4.5-7.5 Violated in 0 structures by 0.00 A. Peak 1949 from aliabs.peaks (7.10, 3.86, 55.29 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HA MET 68 OK 100 100 100 100 2.8-2.8 2.9=100 QD TYR 70 - HA MET 68 far 0 85 0 - 5.2-7.4 QD PHE 106 - HA ALA 104 far 0 35 0 - 5.3-7.2 Violated in 0 structures by 0.00 A. Peak 1950 from aliabs.peaks (3.86, 3.86, 55.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 68 + HA MET 68 OK 100 100 - 100 HA ALA 104 + HA ALA 104 OK 58 58 - 100 Peak 1951 from aliabs.peaks (1.67, 3.86, 55.29 ppm; 4.07 A): 2 out of 11 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-2.6 3.0=100 HB VAL 71 + HA MET 68 OK 99 99 100 100 2.2-2.8 2.1/8506=90, 2.1/8438=77...(13) HB2 LEU 95 - HA MET 68 far 15 99 15 - 4.6-8.0 HG LEU 97 - HA ALA 104 far 0 60 0 - 5.0-8.6 HB2 PRO 57 - HA ALA 104 far 0 58 0 - 8.0-10.5 HG LEU 26 - HA MET 68 far 0 87 0 - 8.1-11.4 HB2 LEU 95 - HA ALA 104 far 0 65 0 - 8.4-13.4 HB2 ARG 145 - HA ALA 104 far 0 67 0 - 8.4-25.4 HG LEU 97 - HA MET 68 far 0 96 0 - 8.4-12.9 HB3 LEU 26 - HA MET 68 far 0 71 0 - 9.3-11.6 HG2 ARG 89 - HA ALA 104 far 0 65 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1952 from aliabs.peaks (1.82, 3.86, 55.29 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 68 + HA MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 72 - HA MET 68 far 0 93 0 - 4.7-5.4 HG2 PRO 57 - HA ALA 104 far 0 44 0 - 9.5-12.0 HD3 LYS 34 - HA MET 68 far 0 78 0 - 9.8-13.4 HB2 LYS 93 - HA MET 68 far 0 83 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1953 from aliabs.peaks (2.43, 3.86, 55.29 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HA MET 68 OK 100 100 100 100 2.4-3.1 3.7=100 HB ILE 91 - HA ALA 104 far 0 40 0 - 7.3-9.3 HB ILE 91 - HA MET 68 far 0 71 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1954 from aliabs.peaks (2.54, 3.86, 55.29 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HA MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1955 from aliabs.peaks (1.91, 3.86, 55.29 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.8-1.9 1992=100, 8426/8506=70...(29) HB ILE 101 + HA ALA 104 OK 61 61 100 100 2.4-4.8 9199/2.1=88, 2.1/9169=77...(25) HB2 MET 59 - HA ALA 104 far 7 67 10 - 4.0-7.9 HB3 LEU 69 - HA MET 68 far 0 97 0 - 5.5-6.3 HB3 GLN 111 - HA ALA 104 far 0 54 0 - 7.0-8.7 HB3 ARG 89 - HA ALA 104 far 0 56 0 - 8.1-10.0 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 8.8-11.2 HB2 GLN 62 - HA ALA 104 far 0 52 0 - 9.7-13.7 HB3 LYS 93 - HA ALA 104 far 0 42 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1956 from aliabs.peaks (8.63, 3.86, 55.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA MET 68 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1957 from aliabs.peaks (8.32, 3.86, 55.29 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + HA MET 68 OK 100 100 100 100 3.4-3.6 6719=100, 2092/8506=89...(16) Violated in 0 structures by 0.00 A. Peak 1958 from aliabs.peaks (1.67, 3.86, 55.29 ppm; 4.07 A): 2 out of 11 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 2.2-2.8 2.1/8506=90, 2.1/8438=77...(13) HB2 MET 68 + HA MET 68 OK 99 99 100 100 2.5-2.6 3.0=100 HB2 LEU 95 - HA MET 68 far 15 100 15 - 4.6-8.0 HG LEU 97 - HA ALA 104 far 0 52 0 - 5.0-8.6 HB2 PRO 57 - HA ALA 104 far 0 64 0 - 8.0-10.5 HG LEU 26 - HA MET 68 far 0 73 0 - 8.1-11.4 HB2 LEU 95 - HA ALA 104 far 0 67 0 - 8.4-13.4 HB2 ARG 145 - HA ALA 104 far 0 67 0 - 8.4-25.4 HG LEU 97 - HA MET 68 far 0 87 0 - 8.4-12.9 HB3 LEU 26 - HA MET 68 far 0 85 0 - 9.3-11.6 HG2 ARG 89 - HA ALA 104 far 0 67 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1959 from aliabs.peaks (7.10, 1.67, 30.27 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HB2 MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 QD TYR 70 - HB2 MET 68 far 0 85 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 1960 from aliabs.peaks (3.86, 1.67, 30.27 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HB2 MET 68 OK 100 100 100 100 2.5-2.6 3.0=100 HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.2-6.9 HA LEU 66 - HB2 MET 68 far 0 78 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 1961 from aliabs.peaks (1.67, 1.67, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 68 + HB2 MET 68 OK 100 100 - 100 Peak 1962 from aliabs.peaks (1.82, 1.67, 30.27 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB2 MET 68 far 0 93 0 - 4.2-5.0 HB2 LYS 93 - HB2 MET 68 far 0 83 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1963 from aliabs.peaks (2.43, 1.67, 30.27 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + HB2 MET 68 OK 100 100 100 100 2.9-3.0 2.9=100 HB ILE 91 - HB2 MET 68 far 0 71 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1964 from aliabs.peaks (2.54, 1.67, 30.27 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB2 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 1965 from aliabs.peaks (1.91, 1.67, 30.27 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 68 + HB2 MET 68 OK 100 100 100 100 1.9-2.2 1996/2.9=67, 4.2=64...(14) HB3 LEU 69 - HB2 MET 68 far 0 97 0 - 5.0-6.4 HB3 LYS 93 - HB2 MET 68 far 0 73 0 - 8.5-10.1 HB2 MET 59 - HB2 MET 68 far 0 100 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1966 from aliabs.peaks (8.63, 1.67, 30.27 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 MET 68 OK 100 100 100 100 3.4-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 1967 from aliabs.peaks (7.10, 1.82, 30.27 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * H MET 68 + HB3 MET 68 OK 100 100 100 100 2.3-2.4 3.6=100 QD TYR 70 - HB3 MET 68 far 0 85 0 - 6.6-8.4 QD TYR 70 - HB VAL 80 far 0 71 0 - 9.9-12.2 QD PHE 106 - HB2 ARG 141 far 0 61 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 1968 from aliabs.peaks (3.86, 1.82, 30.27 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 68 + HB3 MET 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 127 + HB VAL 80 OK 76 76 100 100 2.1-4.4 8747/2.1=65, ~9991=52...(13) HA LEU 66 - HB3 MET 68 far 0 78 0 - 5.2-5.6 HA LEU 72 - HB3 MET 68 far 0 99 0 - 7.7-8.4 HA GLN 133 - HB VAL 80 far 0 73 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1969 from aliabs.peaks (1.67, 1.82, 30.27 ppm; 2.97 A): 3 out of 11 assignments used, quality = 1.00: * HB2 MET 68 + HB3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 141 + HB2 ARG 141 OK 95 95 100 100 2.4-3.0 2.8=100 HB2 LEU 95 + HB3 MET 68 OK 32 99 35 93 2.0-5.3 3.1/8429=18, 1985/2.9=12...(33) HB VAL 71 - HB3 MET 68 far 0 99 0 - 5.0-5.5 HG2 ARG 140 - HB2 ARG 141 far 0 86 0 - 5.2-8.4 HG LEU 97 - HB3 MET 68 far 0 96 0 - 5.9-10.7 HG LEU 26 - HB3 MET 68 far 0 87 0 - 6.8-9.6 HB3 LEU 26 - HB3 MET 68 far 0 71 0 - 8.2-9.9 HG13 ILE 136 - HB VAL 80 far 0 89 0 - 9.3-10.2 HG2 ARG 124 - HB VAL 80 far 0 75 0 - 9.4-12.0 HB2 ARG 145 - HB2 ARG 141 far 0 99 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 1970 from aliabs.peaks (1.82, 1.82, 30.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB3 MET 68 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 88 88 - 100 Peak 1971 from aliabs.peaks (2.43, 1.82, 30.27 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 HG3 GLU 131 - HB VAL 80 poor 14 56 25 - 4.2-7.6 HB ILE 91 - HB3 MET 68 far 0 71 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 1972 from aliabs.peaks (2.54, 1.82, 30.27 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB3 MET 68 OK 100 100 100 100 2.2-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 1973 from aliabs.peaks (1.91, 1.82, 30.27 ppm; 3.94 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 68 + HB3 MET 68 OK 100 100 100 100 3.3-3.5 4.2=84, 1965/1.8=83...(15) HB3 ARG 141 + HB2 ARG 141 OK 63 63 100 100 1.8-1.8 1.8=100 HB3 LEU 69 - HB3 MET 68 far 15 97 15 - 4.4-5.9 HB2 ARG 140 - HB2 ARG 141 far 0 94 0 - 5.0-7.4 HB3 ARG 140 - HB2 ARG 141 far 0 73 0 - 5.1-6.9 HB3 LEU 132 - HB VAL 80 far 0 62 0 - 5.8-6.2 HG13 ILE 83 - HB VAL 80 far 0 80 0 - 6.4-7.5 HB2 MET 59 - HB3 MET 68 far 0 100 0 - 8.4-10.8 HB3 GLN 111 - HB3 MET 68 far 0 89 0 - 9.4-11.5 HB3 LYS 93 - HB3 MET 68 far 0 73 0 - 9.8-11.3 HB ILE 136 - HB VAL 80 far 0 69 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1974 from aliabs.peaks (8.63, 1.82, 30.27 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 MET 68 OK 100 100 100 100 2.6-2.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 1975 from aliabs.peaks (7.10, 2.43, 31.81 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HG2 MET 68 OK 100 100 100 100 2.3-2.8 6674=100, 1983/1.8=77...(19) QD TYR 70 - HG2 MET 68 far 0 85 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 1976 from aliabs.peaks (3.86, 2.43, 31.81 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-3.1 3.7=100 HA LEU 66 - HG2 MET 68 far 0 78 0 - 6.6-7.4 HB2 SER 100 - HG2 MET 11 far 0 53 0 - 7.4-31.9 HA LYS 36 - HB3 PRO 33 far 0 100 0 - 7.9-9.2 HA LEU 72 - HG2 MET 68 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 1977 from aliabs.peaks (1.67, 2.43, 31.81 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + HG2 MET 68 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 LEU 95 - HG2 MET 68 poor 20 99 20 - 3.7-7.1 HB VAL 71 - HG2 MET 68 far 0 99 0 - 4.7-5.6 HG LEU 26 - HG2 MET 68 far 0 87 0 - 6.9-10.1 HB3 LEU 26 - HG2 MET 68 far 0 71 0 - 7.8-10.2 HG LEU 97 - HG2 MET 68 far 0 96 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 1978 from aliabs.peaks (1.82, 2.43, 31.81 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 HB2 MET 11 + HG2 MET 11 OK 90 90 100 100 2.3-3.0 3.0=100 HD3 LYS 36 - HB3 PRO 33 poor 20 100 20 - 4.0-6.2 HD3 LYS 34 - HB3 PRO 33 far 0 77 0 - 4.8-6.5 HD2 LYS 34 - HB3 PRO 33 far 0 59 0 - 4.9-5.1 HB3 LEU 72 - HG2 MET 68 far 0 93 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 1979 from aliabs.peaks (2.43, 2.43, 31.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG2 MET 68 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 99 99 - 100 HG2 MET 11 + HG2 MET 11 OK 88 88 - 100 Peak 1980 from aliabs.peaks (2.54, 2.43, 31.81 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1981 from aliabs.peaks (1.91, 2.43, 31.81 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 2.6-3.4 3.3=100 HG3 PRO 12 - HG2 MET 11 poor 18 89 20 - 3.9-7.2 HB3 PRO 52 - HG2 MET 11 far 3 67 5 - 3.9-33.3 HG2 PRO 52 - HG2 MET 11 far 0 65 0 - 5.4-35.3 HB3 LEU 69 - HG2 MET 68 far 0 97 0 - 6.6-7.8 HB2 GLN 62 - HG2 MET 11 far 0 75 0 - 7.3-22.8 HB ILE 101 - HG2 MET 11 far 0 86 0 - 8.1-27.4 HB2 MET 59 - HG2 MET 68 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1982 from aliabs.peaks (8.63, 2.43, 31.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG2 MET 68 OK 100 100 100 100 4.4-4.7 6687=100, 1990/1.8=100...(19) Violated in 0 structures by 0.00 A. Peak 1983 from aliabs.peaks (7.10, 2.54, 31.81 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HG3 MET 68 OK 100 100 100 100 3.2-3.8 6675=87, 6674/1.8=79...(18) QD TYR 70 - HG3 MET 68 far 0 85 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 1984 from aliabs.peaks (3.86, 2.54, 31.81 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + HG3 MET 68 OK 100 100 100 100 3.6-3.7 3.7=100 HA LEU 66 - HG3 MET 68 far 0 78 0 - 7.0-7.8 HA LEU 72 - HG3 MET 68 far 0 99 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1985 from aliabs.peaks (1.67, 2.54, 31.81 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.7 2.9=100 HB2 LEU 95 + HG3 MET 68 OK 39 99 40 98 2.2-5.7 3.1/8427=54, ~8428=27...(39) HB VAL 71 - HG3 MET 68 far 0 99 0 - 5.9-6.3 HG LEU 97 - HG3 MET 68 far 0 96 0 - 6.8-11.6 HG LEU 26 - HG3 MET 68 far 0 87 0 - 6.9-10.5 HB3 LEU 26 - HG3 MET 68 far 0 71 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1986 from aliabs.peaks (1.82, 2.54, 31.81 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 LEU 72 - HG3 MET 68 far 0 93 0 - 6.8-7.7 HB2 LYS 93 - HG3 MET 68 far 0 83 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 1987 from aliabs.peaks (2.43, 2.54, 31.81 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 91 - HG3 MET 68 far 0 71 0 - 9.0-9.9 HG3 GLU 28 - HG3 MET 68 far 0 73 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1988 from aliabs.peaks (2.54, 2.54, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG3 MET 68 OK 100 100 - 100 Peak 1989 from aliabs.peaks (1.91, 2.54, 31.81 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.7-3.4 3.3=100 HB3 LEU 69 - HG3 MET 68 far 0 97 0 - 6.6-8.2 HB2 MET 59 - HG3 MET 68 far 0 100 0 - 9.2-11.9 HB3 LYS 93 - HG3 MET 68 far 0 73 0 - 9.8-11.3 HB2 GLN 62 - HG3 MET 68 far 0 87 0 - 9.9-13.6 Violated in 17 structures by 0.03 A. Peak 1990 from aliabs.peaks (8.63, 2.54, 31.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG3 MET 68 OK 100 100 100 100 4.8-5.1 8466/8427=88...(17) Violated in 17 structures by 0.06 A. Peak 1991 from aliabs.peaks (7.10, 1.91, 15.03 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 100 100 100 100 3.9-4.1 6676=92, 2.9/1992=78...(17) QD TYR 70 - QE MET 68 far 0 85 0 - 5.8-7.7 Violated in 4 structures by 0.01 A. Peak 1992 from aliabs.peaks (3.86, 1.91, 15.03 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + QE MET 68 OK 100 100 100 100 1.8-1.9 8506/8426=57...(29) HA LEU 72 - QE MET 68 far 0 99 0 - 4.6-4.9 HA LEU 66 - QE MET 68 far 0 78 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 1993 from aliabs.peaks (1.67, 1.91, 15.03 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 68 + QE MET 68 OK 99 100 100 99 1.9-2.2 1965=65, 2.9/1996=52...(14) HB VAL 71 + QE MET 68 OK 98 99 100 99 2.4-2.8 2.1/8425=69, 2.1/8426=56...(17) HB2 LEU 95 - QE MET 68 far 10 99 10 - 3.7-6.7 HG LEU 97 - QE MET 68 far 0 96 0 - 6.8-10.3 HG LEU 26 - QE MET 68 far 0 87 0 - 8.2-11.0 HD3 LYS 93 - QE MET 68 far 0 99 0 - 8.5-10.9 HB3 LEU 26 - QE MET 68 far 0 71 0 - 9.2-11.1 HG2 ARG 124 - QE MET 68 far 0 89 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 1994 from aliabs.peaks (1.82, 1.91, 15.03 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 68 + QE MET 68 OK 100 100 100 100 3.3-3.5 4.2=84, 1.8/1965=83...(15) HB3 LEU 72 + QE MET 68 OK 93 93 100 99 3.8-4.2 3.1/9910=64, 3.4/8454=58...(20) HB2 LYS 93 - QE MET 68 far 0 83 0 - 6.6-8.9 HD3 LYS 34 - QE MET 68 far 0 78 0 - 9.0-11.6 HD2 LYS 34 - QE MET 68 far 0 60 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1995 from aliabs.peaks (2.43, 1.91, 15.03 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + QE MET 68 OK 100 100 100 100 2.6-3.4 3.3=100 HB ILE 91 - QE MET 68 far 0 71 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 1996 from aliabs.peaks (2.54, 1.91, 15.03 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + QE MET 68 OK 100 100 100 100 2.7-3.4 3.3=100 Violated in 0 structures by 0.00 A. Peak 1997 from aliabs.peaks (1.91, 1.91, 15.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 68 + QE MET 68 OK 100 100 - 100 Peak 1998 from aliabs.peaks (8.63, 1.91, 15.03 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QE MET 68 OK 100 100 100 100 4.3-4.5 3.6/1992=85...(17) Violated in 0 structures by 0.00 A. Peak 1999 from aliabs.peaks (8.63, 4.01, 58.18 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 42 - HA GLU 37 poor 9 43 20 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 2000 from aliabs.peaks (4.01, 4.01, 58.18 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 69 + HA LEU 69 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 98 98 - 100 HA LYS 114 + HA LYS 114 OK 65 65 - 100 HA GLU 37 + HA GLU 37 OK 33 33 - 100 Peak 2001 from aliabs.peaks (1.38, 4.01, 58.18 ppm; 4.35 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.6-2.9 3.0=100 HG2 LYS 36 - HA GLU 37 poor 19 32 60 - 4.6-5.7 HB3 LEU 39 - HA GLU 37 far 0 42 0 - 5.4-7.1 HG LEU 116 - HA LYS 114 far 0 49 0 - 6.5-7.6 HG LEU 116 - HA LEU 69 far 0 83 0 - 6.7-8.7 HB3 ARG 49 - HA LYS 114 far 0 51 0 - 7.3-12.0 HB2 ARG 35 - HA GLU 37 far 0 28 0 - 7.3-8.6 HD3 LYS 76 - HA LEU 69 far 0 76 0 - 7.3-10.7 HG2 ARG 49 - HA LYS 114 far 0 60 0 - 7.8-11.7 HB VAL 82 - HA LEU 69 far 0 99 0 - 7.9-8.5 HG2 ARG 49 - HA GLU 122 far 0 91 0 - 8.7-12.2 HB3 ARG 49 - HA GLU 122 far 0 81 0 - 8.9-12.8 HG LEU 132 - HA LYS 114 far 0 66 0 - 9.1-11.0 HB2 ARG 109 - HA LYS 114 far 0 66 0 - 9.2-11.4 HB2 ARG 109 - HA LEU 69 far 0 99 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2002 from aliabs.peaks (1.90, 4.01, 58.18 ppm; 4.16 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-3.0 3.0=100 QE MET 68 + HA LEU 69 OK 92 97 95 100 4.4-5.1 1998/2.9=54, 1992/4.9=45...(25) HB2 PRO 118 - HA GLU 122 far 0 67 0 - 5.6-7.4 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 7.1-9.4 HB3 GLN 111 - HA LYS 114 far 0 65 0 - 7.4-8.2 HB2 PRO 118 - HA LYS 114 far 0 41 0 - 7.6-10.7 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 9.1-10.6 HB2 MET 59 - HA LEU 69 far 0 99 0 - 9.2-10.6 HG13 ILE 83 - HA LEU 69 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2003 from aliabs.peaks (1.86, 4.01, 58.18 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 69 + HA LEU 69 OK 100 100 100 100 2.7-3.0 3.7=100 HB2 LYS 36 + HA GLU 37 OK 35 36 100 97 4.3-4.9 6218/2.8=72, ~6219=45...(15) HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.4-9.6 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 9.3-10.9 HB3 LEU 126 - HA GLU 122 far 0 98 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 2004 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=69...(26) HB2 LEU 72 + HA LEU 69 OK 82 100 85 96 4.4-5.1 6759/6753=46...(14) HB3 LEU 108 - HA LEU 69 far 0 96 0 - 5.1-7.6 QG2 THR 92 - HA LEU 69 far 0 78 0 - 5.7-6.6 HG2 LYS 76 - HA LEU 69 far 0 93 0 - 7.0-9.6 QD1 LEU 26 - HA LEU 69 far 0 89 0 - 7.9-9.3 QD1 LEU 26 - HA GLU 37 far 0 34 0 - 8.1-11.6 HG12 ILE 56 - HA LYS 114 far 0 65 0 - 9.7-14.5 QD1 LEU 69 - HA LYS 114 far 0 68 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2005 from aliabs.peaks (1.02, 4.01, 58.18 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 3.7-3.8 3.9=84, 2.1/2037=82...(13) QD1 LEU 116 + HA LEU 69 OK 60 93 65 99 4.1-5.3 10228/2037=51...(22) QG2 THR 110 - HA LYS 114 poor 11 42 25 - 3.8-5.6 QG2 VAL 53 - HA LYS 114 far 3 65 5 - 4.5-6.4 QD2 LEU 116 - HA LEU 69 far 0 93 0 - 5.8-7.2 QD2 LEU 116 - HA LYS 114 far 0 58 0 - 6.8-8.3 QD1 LEU 116 - HA LYS 114 far 0 58 0 - 6.9-8.3 QD2 LEU 69 - HA LYS 114 far 0 68 0 - 7.5-8.7 QD2 LEU 116 - HA GLU 37 far 0 37 0 - 9.3-10.4 QD2 LEU 116 - HA GLU 122 far 0 89 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2006 from aliabs.peaks (7.51, 4.01, 58.18 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HA LEU 69 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2007 from aliabs.peaks (8.60, 4.01, 58.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA LEU 69 OK 100 100 100 100 3.7-4.0 3.0/6753=98...(18) H ASP 40 + HA GLU 37 OK 30 30 100 100 3.7-4.2 3.3/883=75, 6250/3.6=74...(13) Violated in 0 structures by 0.00 A. Peak 2008 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.8-2.0 2037=100, 6694/2.9=69...(26) * HB2 LEU 72 + HA LEU 69 OK 82 100 85 96 4.4-5.1 6759/6753=46...(14) HB3 LEU 108 - HA LEU 69 far 0 97 0 - 5.1-7.6 QG2 THR 92 - HA LEU 69 far 0 73 0 - 5.7-6.6 HG2 LYS 76 - HA LEU 69 far 0 90 0 - 7.0-9.6 QD1 LEU 26 - HA LEU 69 far 0 92 0 - 7.9-9.3 QD1 LEU 26 - HA GLU 37 far 0 36 0 - 8.1-11.6 HG12 ILE 56 - HA LYS 114 far 0 67 0 - 9.7-14.5 QD1 LEU 69 - HA LYS 114 far 0 68 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2009 from aliabs.peaks (1.81, 4.01, 58.18 ppm; 4.20 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 69 OK 98 100 100 98 3.2-3.5 8535/11533=44...(18) HB3 MET 68 + HA LEU 69 OK 93 93 100 99 4.3-4.6 6686/2.9=62, ~6685=44...(21) HD3 LYS 36 + HA GLU 37 OK 21 38 55 99 2.9-5.8 6223/2.8=64...(24) HG LEU 72 - HA LEU 69 far 7 71 10 - 4.7-5.7 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 6.4-8.2 HG2 PRO 57 - HA LYS 114 far 0 64 0 - 7.3-11.1 HD2 LYS 34 - HA GLU 37 far 0 36 0 - 8.1-9.8 HD3 LYS 34 - HA GLU 37 far 0 41 0 - 8.5-10.2 HG2 PRO 57 - HA LEU 69 far 0 98 0 - 9.2-11.0 HB3 ARG 55 - HA LYS 114 far 0 39 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 2010 from aliabs.peaks (3.84, 1.38, 41.39 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.4-3.8 1881/1.8=100...(16) HA MET 68 + HB2 LEU 69 OK 78 78 100 100 5.5-6.3 3.6/6691=100, ~8441=71...(19) HA LEU 72 - HB2 LEU 69 far 0 63 0 - 8.0-8.7 HD2 PRO 118 - HB2 LEU 69 far 0 89 0 - 9.8-12.5 HA THR 110 - HB2 LEU 69 far 0 81 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2012 from aliabs.peaks (4.01, 1.38, 41.39 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.6-2.9 3.0=100 HA MET 113 - HB2 LEU 69 far 0 97 0 - 7.9-10.8 HB THR 107 - HB2 LEU 69 far 0 83 0 - 9.5-10.9 HA VAL 63 - HB2 LEU 69 far 0 93 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2013 from aliabs.peaks (1.38, 1.38, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 69 + HB2 LEU 69 OK 100 100 - 100 Peak 2014 from aliabs.peaks (1.90, 1.38, 41.39 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 69 + HB2 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB2 LEU 69 OK 97 97 100 100 5.9-6.7 1998/6691=93, ~9914=63...(11) HB3 GLN 111 + HB2 LEU 69 OK 66 99 85 79 5.6-7.9 11014/10625=57...(4) HB2 MET 59 - HB2 LEU 69 far 0 99 0 - 7.7-11.1 HG13 ILE 83 - HB2 LEU 69 far 0 73 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2015 from aliabs.peaks (1.86, 1.38, 41.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2016 from aliabs.peaks (1.18, 1.38, 41.39 ppm; 5.39 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.4-3.2 3.2=100 HB3 LEU 108 - HB2 LEU 69 far 14 96 15 - 5.3-7.9 QD1 LEU 26 - HB2 LEU 69 poor 6 89 25 25 5.7-7.9 10577/9865=11...(3) QG2 THR 92 - HB2 LEU 69 far 0 78 0 - 6.6-7.7 HB2 LEU 72 - HB2 LEU 69 far 0 100 0 - 7.1-8.0 HG12 ILE 56 - HB2 LEU 69 far 0 99 0 - 9.1-13.4 HG2 LYS 76 - HB2 LEU 69 far 0 93 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2017 from aliabs.peaks (1.02, 1.38, 41.39 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 93 93 100 100 2.3-3.8 10228/3.2=78, ~9378=64...(38) QD2 LEU 116 + HB2 LEU 69 OK 93 93 100 100 4.1-5.5 9378/1.8=80, ~10228=56...(38) QG2 VAL 53 - HB2 LEU 69 far 0 99 0 - 9.2-10.6 QG2 THR 110 - HB2 LEU 69 far 0 73 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2019 from aliabs.peaks (3.84, 1.90, 41.39 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 2.4-3.8 1881=100, 8462/3.2=100...(16) HA MET 68 + HB3 LEU 69 OK 78 78 100 100 5.5-6.3 ~8441=71, ~9893=66...(17) HA LEU 72 - HB3 LEU 69 far 0 63 0 - 8.0-8.7 HD2 PRO 118 - HB3 LEU 69 far 0 89 0 - 9.1-11.5 HA THR 110 - HB3 LEU 69 far 0 81 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2020 from aliabs.peaks (8.63, 1.90, 41.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.0-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2021 from aliabs.peaks (4.01, 1.90, 41.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.8-3.0 3.0=100 HA MET 113 - HB3 LEU 69 far 5 97 5 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 2022 from aliabs.peaks (1.38, 1.90, 41.39 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 + HB3 LEU 69 OK 83 83 100 100 3.8-6.3 ~10228=90, ~10296=88...(28) HB VAL 82 - HB3 LEU 69 far 0 99 0 - 8.2-10.0 HB2 ARG 109 - HB3 LEU 69 far 0 99 0 - 9.0-11.2 HB3 LEU 39 - HB3 LEU 69 far 0 99 0 - 9.3-11.6 HD3 LYS 76 - HB3 LEU 69 far 0 76 0 - 9.5-13.1 HB2 ARG 35 - HB3 LEU 69 far 0 78 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2023 from aliabs.peaks (1.90, 1.90, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 69 + HB3 LEU 69 OK 100 100 - 100 Peak 2024 from aliabs.peaks (1.86, 1.90, 41.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2025 from aliabs.peaks (1.18, 1.90, 41.39 ppm; 5.21 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.5-3.2 3.2=100 HB3 LEU 108 - HB3 LEU 69 far 14 96 15 - 5.2-7.8 QD1 LEU 26 - HB3 LEU 69 far 0 89 0 - 6.4-8.1 HB2 LEU 72 - HB3 LEU 69 far 0 100 0 - 7.0-7.8 QG2 THR 92 - HB3 LEU 69 far 0 78 0 - 7.0-8.3 HG2 LYS 76 - HB3 LEU 69 far 0 93 0 - 8.9-11.7 HG12 ILE 56 - HB3 LEU 69 far 0 99 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2026 from aliabs.peaks (1.02, 1.90, 41.39 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 QD1 LEU 116 + HB3 LEU 69 OK 93 93 100 100 1.8-3.3 10228/3.2=82...(35) QD2 LEU 116 + HB3 LEU 69 OK 93 93 100 100 3.8-4.9 ~10228=62, ~10296=59...(39) QG2 VAL 53 - HB3 LEU 69 far 0 99 0 - 9.2-10.5 QG2 THR 110 - HB3 LEU 69 far 0 73 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2029 from aliabs.peaks (4.01, 1.86, 26.80 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HG LEU 69 OK 100 100 100 100 2.7-3.0 3.7=100 HA MET 113 - HG LEU 69 far 0 97 0 - 7.8-8.7 HB THR 107 - HG LEU 69 far 0 83 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2030 from aliabs.peaks (1.38, 1.86, 26.80 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 82 + HG LEU 69 OK 86 99 100 88 6.8-7.7 8814/8597=66...(5) HG LEU 116 + HG LEU 69 OK 83 83 100 100 5.4-7.5 ~10228=98, ~10296=97...(26) HB2 ARG 109 - HG LEU 69 far 15 99 15 - 7.3-9.4 HD3 LYS 76 - HG LEU 69 far 0 76 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2031 from aliabs.peaks (1.90, 1.86, 26.80 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 111 - HG LEU 69 far 0 99 0 - 4.9-6.9 QE MET 68 - HG LEU 69 far 0 97 0 - 6.7-7.6 HG13 ILE 83 - HG LEU 69 far 0 73 0 - 8.0-8.7 HB2 MET 59 - HG LEU 69 far 0 99 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2032 from aliabs.peaks (1.86, 1.86, 26.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HG LEU 69 OK 100 100 - 100 Peak 2033 from aliabs.peaks (1.18, 1.86, 26.80 ppm; 6.64 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 72 + HG LEU 69 OK 98 100 100 99 6.2-7.1 ~9876=75, ~2127=47...(11) HB3 LEU 108 + HG LEU 69 OK 96 96 100 100 3.0-5.6 ~10224=81, ~8477=57...(27) QG2 THR 92 + HG LEU 69 OK 49 78 100 62 5.3-7.1 ~2997=32, ~2997=26...(4) QD1 LEU 26 - HG LEU 69 far 0 89 0 - 7.8-9.4 HG2 LYS 76 - HG LEU 69 far 0 93 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 2034 from aliabs.peaks (1.02, 1.86, 26.80 ppm; 5.20 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 69 OK 93 93 100 100 3.1-4.3 10228/2.1=89...(36) QD2 LEU 116 + HG LEU 69 OK 51 93 55 100 5.4-6.6 ~10228=78, ~10296=74...(35) QG2 THR 110 - HG LEU 69 far 0 73 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 2036 from aliabs.peaks (8.63, 1.18, 23.77 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.8-3.7 6694=100, 2.9/2037=87...(23) H LEU 69 - QD1 LEU 26 far 0 58 0 - 5.8-7.1 H LEU 42 - QD1 LEU 26 far 0 57 0 - 6.5-10.1 Violated in 0 structures by 0.00 A. Peak 2037 from aliabs.peaks (4.01, 1.18, 23.77 ppm; 3.31 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.8-2.0 2008=77, 2.9/6694=46...(27) HA VAL 63 - QD1 LEU 26 far 0 49 0 - 4.7-6.9 HB THR 107 - QD1 LEU 69 far 0 83 0 - 6.0-7.4 HA LEU 69 - QD1 LEU 26 far 0 58 0 - 7.9-9.3 HA GLU 37 - QD1 LEU 26 far 0 44 0 - 8.1-11.6 HA VAL 63 - QD1 LEU 69 far 0 93 0 - 8.3-8.9 HA MET 113 - QD1 LEU 69 far 0 97 0 - 8.4-8.9 HB2 SER 103 - QD1 LEU 69 far 0 100 0 - 9.7-11.5 HA LYS 114 - QD1 LEU 69 far 0 99 0 - 9.8-11.2 HA GLU 75 - QD1 LEU 69 far 0 65 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2038 from aliabs.peaks (1.38, 1.18, 23.77 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.4-3.2 3.2=100 HB3 LEU 39 + QD1 LEU 26 OK 32 56 60 97 2.8-6.9 3.2/8112=31, ~8121=28...(25) HB2 LEU 69 - QD1 LEU 26 far 0 58 0 - 5.7-7.9 HG LEU 116 - QD1 LEU 69 far 0 83 0 - 5.8-7.6 HG LEU 116 - QD1 LEU 26 far 0 41 0 - 6.2-7.4 HB2 ARG 35 - QD1 LEU 26 far 0 38 0 - 6.5-8.4 HB VAL 82 - QD1 LEU 69 far 0 99 0 - 6.5-7.6 HB2 ARG 109 - QD1 LEU 69 far 0 99 0 - 7.0-9.0 HD3 LYS 76 - QD1 LEU 69 far 0 76 0 - 7.3-9.8 HG2 LYS 36 - QD1 LEU 26 far 0 43 0 - 7.8-11.4 HB2 ARG 35 - QD1 LEU 69 far 0 78 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2039 from aliabs.peaks (1.90, 1.18, 23.77 ppm; 3.54 A): 1 out of 17 assignments used, quality = 1.00: * HB3 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.5-3.2 3.2=100 HB3 GLN 111 - QD1 LEU 69 far 10 99 10 - 4.1-6.3 QE MET 68 - QD1 LEU 69 far 0 97 0 - 4.6-5.8 HB2 MET 59 - QD1 LEU 69 far 0 99 0 - 5.8-6.7 HB2 MET 59 - QD1 LEU 26 far 0 56 0 - 6.3-10.7 HB3 LEU 69 - QD1 LEU 26 far 0 58 0 - 6.4-8.1 HB2 GLN 62 - QD1 LEU 26 far 0 55 0 - 6.8-11.2 HB2 LYS 36 - QD1 LEU 26 far 0 26 0 - 6.9-9.8 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.2-8.5 QE MET 68 - QD1 LEU 26 far 0 53 0 - 7.3-8.7 HG13 ILE 83 - QD1 LEU 69 far 0 73 0 - 7.4-8.5 HB3 GLN 111 - QD1 LEU 26 far 0 56 0 - 7.6-10.0 HB3 LYS 24 - QD1 LEU 26 far 0 56 0 - 7.7-9.1 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.1-9.8 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 8.6-9.6 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.7-9.6 HB2 GLN 62 - QD1 LEU 69 far 0 99 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2040 from aliabs.peaks (1.86, 1.18, 23.77 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 36 - QD1 LEU 26 far 0 48 0 - 6.9-9.8 HB2 LYS 93 - QD1 LEU 69 far 0 89 0 - 7.6-8.7 HG LEU 69 - QD1 LEU 26 far 0 58 0 - 7.8-9.4 HB3 GLU 28 - QD1 LEU 26 far 0 58 0 - 8.0-9.7 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2041 from aliabs.peaks (1.18, 1.18, 23.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 69 + QD1 LEU 69 OK 100 100 - 100 QD1 LEU 26 + QD1 LEU 26 OK 45 45 - 100 Peak 2042 from aliabs.peaks (1.02, 1.18, 23.77 ppm; 2.78 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 116 - QD1 LEU 69 far 0 93 0 - 3.8-4.8 QD2 LEU 116 - QD1 LEU 26 far 0 49 0 - 4.1-5.8 QD1 LEU 116 - QD1 LEU 26 far 0 49 0 - 4.9-5.8 QG2 VAL 53 - QD1 LEU 26 far 0 55 0 - 5.0-8.3 QD2 LEU 69 - QD1 LEU 26 far 0 58 0 - 5.0-6.6 QD2 LEU 116 - QD1 LEU 69 far 0 93 0 - 5.6-6.6 QG2 THR 110 - QD1 LEU 69 far 0 73 0 - 7.3-9.3 QG2 VAL 53 - QD1 LEU 69 far 0 99 0 - 9.2-10.2 QG2 THR 110 - QD1 LEU 26 far 0 35 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2044 from aliabs.peaks (8.63, 1.02, 26.03 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.7-4.1 6694/2.1=94, 5.0=83...(18) Violated in 0 structures by 0.00 A. Peak 2045 from aliabs.peaks (4.01, 1.02, 26.03 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.7-3.8 3.9=100 HB THR 107 - QD2 LEU 69 far 0 83 0 - 5.9-6.9 HA MET 113 - QD2 LEU 69 far 0 97 0 - 6.1-7.0 HA VAL 63 - QD2 LEU 69 far 0 93 0 - 7.4-8.1 HA LYS 114 - QD2 LEU 69 far 0 99 0 - 7.5-8.7 HB2 SER 103 - QD2 LEU 69 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2046 from aliabs.peaks (1.38, 1.02, 26.03 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 HG LEU 116 + QD2 LEU 69 OK 65 83 80 99 3.5-5.3 ~10228=44, ~10296=41...(27) HB2 ARG 109 - QD2 LEU 69 far 0 99 0 - 6.5-7.7 HB VAL 82 - QD2 LEU 69 far 0 99 0 - 7.3-8.2 HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 8.8-10.5 HD3 LYS 76 - QD2 LEU 69 far 0 76 0 - 9.4-11.7 HB2 ARG 35 - QD2 LEU 69 far 0 78 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2047 from aliabs.peaks (1.90, 1.02, 26.03 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.6 3.2=100 HB3 GLN 111 + QD2 LEU 69 OK 74 99 100 75 2.4-4.3 11014/8478=37...(7) HB2 MET 59 - QD2 LEU 69 far 0 99 0 - 5.5-7.1 QE MET 68 - QD2 LEU 69 far 0 97 0 - 6.5-7.1 HG13 ILE 83 - QD2 LEU 69 far 0 73 0 - 7.8-8.3 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 8.8-10.6 HB2 GLN 62 - QD2 LEU 69 far 0 99 0 - 9.5-11.8 HB3 LYS 93 - QD2 LEU 69 far 0 93 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2048 from aliabs.peaks (1.86, 1.02, 26.03 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 76 - QD2 LEU 69 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2049 from aliabs.peaks (1.18, 1.02, 26.03 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 108 - QD2 LEU 69 poor 19 96 20 - 2.3-4.8 QG2 THR 92 - QD2 LEU 69 far 0 78 0 - 4.5-6.0 QD1 LEU 26 - QD2 LEU 69 far 0 89 0 - 5.0-6.6 HB2 LEU 72 - QD2 LEU 69 far 0 100 0 - 7.0-7.6 HG12 ILE 56 - QD2 LEU 69 far 0 99 0 - 7.2-10.2 HG13 ILE 56 - QD2 LEU 69 far 0 83 0 - 8.5-10.3 HG2 LYS 76 - QD2 LEU 69 far 0 93 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2050 from aliabs.peaks (1.02, 1.02, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 69 + QD2 LEU 69 OK 100 100 - 100 Peak 2052 from aliabs.peaks (7.51, 4.35, 62.26 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HA TYR 70 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2053 from aliabs.peaks (4.35, 4.35, 62.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HA TYR 70 OK 100 100 - 100 Peak 2054 from aliabs.peaks (3.15, 4.35, 62.26 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 79 + HA TYR 70 OK 43 99 100 44 6.0-6.9 8715/8566=30, 2361/8480=18 Violated in 0 structures by 0.00 A. Peak 2055 from aliabs.peaks (2.73, 4.35, 62.26 ppm; 6.35 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 GLU 120 - HA TYR 70 poor 15 100 45 34 5.4-9.2 5606/3.1=15...(8) HG3 MET 113 - HA TYR 70 far 0 83 0 - 8.7-11.8 HE2 LYS 76 - HA TYR 70 far 0 63 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2060 from aliabs.peaks (2.12, 4.35, 62.26 ppm; 6.43 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 73 + HA TYR 70 OK 100 100 100 100 2.3-2.8 6765/6754=95, 2166=85...(14) HB2 GLU 75 - HA TYR 70 poor 7 98 25 27 7.3-9.2 6777/6771=26 HG3 PRO 118 - HA TYR 70 far 0 73 0 - 9.8-13.3 HG2 PRO 118 - HA TYR 70 far 0 95 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2062 from aliabs.peaks (7.51, 3.15, 38.83 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.6-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2063 from aliabs.peaks (4.35, 3.15, 38.83 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 65 - HB2 TYR 70 far 0 89 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2064 from aliabs.peaks (3.15, 3.15, 38.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HB2 TYR 70 OK 100 100 - 100 Peak 2065 from aliabs.peaks (2.73, 3.15, 38.83 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 70 + HB2 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HB2 TYR 70 far 10 100 10 - 5.1-10.4 HG3 MET 113 - HB2 TYR 70 far 0 83 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2066 from aliabs.peaks (7.08, 3.15, 38.83 ppm; 5.51 A): 3 out of 3 assignments used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-2.8 2.6=100 QE PHE 67 + HB2 TYR 70 OK 50 73 80 85 5.5-7.7 5.6/1931=36...(7) H MET 68 + HB2 TYR 70 OK 26 85 35 87 5.5-7.8 6678/6711=59...(5) Violated in 0 structures by 0.00 A. Peak 2070 from aliabs.peaks (7.51, 2.73, 38.83 ppm; 5.67 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.1-2.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2071 from aliabs.peaks (4.35, 2.73, 38.83 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.5-2.9 3.0=100 HA ILE 56 - HB2 ASN 54 poor 18 59 30 - 7.1-9.0 HA ASP 65 - HB3 TYR 70 far 0 89 0 - 8.1-9.2 HA PRO 12 - HB2 ASN 54 far 0 52 0 - 8.2-25.1 HA THR 18 - HB2 ASN 54 far 0 29 0 - 9.7-22.1 Violated in 0 structures by 0.00 A. Peak 2072 from aliabs.peaks (3.15, 2.73, 38.83 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 79 - HB3 TYR 70 far 0 99 0 - 8.3-9.4 HB2 TRP 17 - HB2 ASN 54 far 0 52 0 - 9.4-20.7 Violated in 0 structures by 0.00 A. Peak 2073 from aliabs.peaks (2.73, 2.73, 38.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 70 + HB3 TYR 70 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 48 48 - 100 Peak 2076 from aliabs.peaks (8.32, 2.73, 38.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB3 TYR 70 OK 100 100 100 100 3.3-4.0 4.4=100 H GLY 78 - HB3 TYR 70 far 0 83 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2077 from aliabs.peaks (8.32, 2.98, 66.89 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + HA VAL 71 OK 100 100 100 100 2.8-2.9 2.9=100 H GLY 78 - HA VAL 82 far 0 41 0 - 5.4-6.7 H GLY 78 - HA VAL 71 far 0 83 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 2078 from aliabs.peaks (2.98, 2.98, 66.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HA VAL 71 OK 100 100 - 100 HA VAL 82 + HA VAL 82 OK 52 52 - 100 Peak 2079 from aliabs.peaks (1.67, 2.98, 66.89 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 71 + HA VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 124 - HA VAL 71 far 0 97 0 - 5.9-8.8 HB2 MET 68 - HA VAL 71 far 0 99 0 - 7.0-7.4 HG2 ARG 89 - HA VAL 82 far 0 58 0 - 7.3-11.2 HB2 LEU 95 - HA VAL 71 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2080 from aliabs.peaks (0.25, 2.98, 66.89 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HA VAL 71 OK 100 100 100 100 2.2-2.4 2093=100, 2.1/2081=62...(23) Violated in 0 structures by 0.00 A. Peak 2081 from aliabs.peaks (0.59, 2.98, 66.89 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 71 + HA VAL 71 OK 100 100 100 100 2.3-2.5 2099=97, 2.1/2093=70...(23) QD1 LEU 132 - HA VAL 82 far 0 55 0 - 7.7-8.9 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2082 from aliabs.peaks (8.60, 2.98, 66.89 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA VAL 71 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 72 - HA VAL 82 far 0 58 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2083 from aliabs.peaks (8.24, 2.98, 66.89 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + HA VAL 71 OK 100 100 100 100 3.6-4.1 6772=100, 8610/8503=94...(17) H THR 74 - HA VAL 82 far 0 58 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2084 from aliabs.peaks (3.71, 2.98, 66.89 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 4.9-5.3 2190=100, 2.8/8503=100...(11) HA ILE 91 - HA VAL 71 far 0 100 0 - 8.0-8.5 HA ILE 91 - HA VAL 82 far 0 58 0 - 8.0-8.6 HA ILE 136 - HA VAL 82 far 0 55 0 - 9.9-11.3 HB THR 74 - HA VAL 82 far 0 58 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2085 from aliabs.peaks (3.86, 1.67, 31.76 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 2.2-2.8 8506/2.1=95, 8438/2.1=84...(14) HA LEU 72 + HB VAL 71 OK 99 99 100 100 4.2-4.4 2.9/6741=80, 3.8/9938=52...(16) HA LEU 66 - HB2 PRO 57 far 0 70 0 - 6.5-9.5 HA LEU 66 - HB VAL 71 far 0 78 0 - 7.9-8.3 HA ALA 104 - HB2 PRO 57 far 0 85 0 - 8.0-10.5 HA ALA 104 - HB2 ARG 145 far 0 48 0 - 8.4-25.4 Violated in 0 structures by 0.00 A. Peak 2086 from aliabs.peaks (8.32, 1.67, 31.76 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB VAL 71 OK 100 100 100 100 2.4-2.6 3.8=100 H GLY 78 - HB VAL 71 far 0 83 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2087 from aliabs.peaks (2.98, 1.67, 31.76 ppm; 4.60 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + HB VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PHE 106 - HB2 ARG 145 far 1 29 5 - 5.1-20.6 HB3 PHE 67 - HB VAL 71 far 0 63 0 - 6.0-7.0 HB2 TYR 115 - HB2 PRO 57 far 0 53 0 - 6.5-10.4 HB2 ASP 30 - HB VAL 71 far 0 99 0 - 6.8-9.7 HB2 HIS 14 - HB2 PRO 57 far 0 94 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 2088 from aliabs.peaks (1.67, 1.67, 31.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 71 + HB VAL 71 OK 100 100 - 100 HB2 PRO 57 + HB2 PRO 57 OK 92 92 - 100 HB2 ARG 145 + HB2 ARG 145 OK 56 56 - 100 Peak 2089 from aliabs.peaks (0.25, 1.67, 31.76 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2090 from aliabs.peaks (0.59, 1.67, 31.76 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB2 PRO 57 poor 18 92 20 - 3.4-6.2 QG2 ILE 58 - HB2 PRO 57 far 0 63 0 - 5.7-7.0 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2091 from aliabs.peaks (8.60, 1.67, 31.76 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB VAL 71 OK 100 100 100 100 2.0-2.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 2092 from aliabs.peaks (8.32, 0.25, 22.30 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.5 6730=100, 6729/2.1=58...(29) H GLY 78 - QG2 VAL 71 far 0 83 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 2093 from aliabs.peaks (2.98, 0.25, 22.30 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.2-2.4 2080=91, 2081/2.1=57...(23) HB3 PHE 67 - QG2 VAL 71 far 0 63 0 - 4.1-4.8 HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 2094 from aliabs.peaks (1.67, 0.25, 22.30 ppm; 3.04 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG2 VAL 71 far 0 99 0 - 4.5-5.1 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 6.4-9.7 HG2 ARG 124 - QG2 VAL 71 far 0 97 0 - 6.5-8.9 HG LEU 26 - QG2 VAL 71 far 0 73 0 - 7.8-11.0 HB3 LEU 26 - QG2 VAL 71 far 0 85 0 - 8.8-11.2 HG LEU 97 - QG2 VAL 71 far 0 87 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2095 from aliabs.peaks (0.25, 0.25, 22.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG2 VAL 71 OK 100 100 - 100 Peak 2096 from aliabs.peaks (0.59, 0.25, 22.30 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 71 + QG2 VAL 71 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 2097 from aliabs.peaks (8.60, 0.25, 22.30 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.6-3.7 6742=93, 2103/2.1=71...(33) H ASP 40 - QG2 VAL 71 far 0 81 0 - 9.3-10.7 Violated in 19 structures by 0.08 A. Peak 2098 from aliabs.peaks (8.32, 0.59, 20.28 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.7-3.8 6731=100, 2092/2.1=87...(26) H GLY 78 - QG1 VAL 71 far 0 83 0 - 7.7-8.3 Violated in 20 structures by 0.15 A. Peak 2099 from aliabs.peaks (2.98, 0.59, 20.28 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.3-2.5 3.2=100 HB2 ASP 30 - QG1 VAL 71 far 0 99 0 - 5.7-8.6 HB3 PHE 67 - QG1 VAL 71 far 0 63 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 2100 from aliabs.peaks (1.67, 0.59, 20.28 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QG1 VAL 71 far 0 99 0 - 4.8-5.4 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 6.9-9.8 HG2 ARG 124 - QG1 VAL 71 far 0 97 0 - 7.3-9.3 HG LEU 97 - QG1 VAL 71 far 0 87 0 - 9.9-13.2 HD3 LYS 93 - QG1 VAL 71 far 0 100 0 - 10.0-13.2 HG LEU 26 - QG1 VAL 71 far 0 73 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2101 from aliabs.peaks (0.25, 0.59, 20.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG1 VAL 71 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2102 from aliabs.peaks (0.59, 0.59, 20.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 71 + QG1 VAL 71 OK 100 100 - 100 Peak 2103 from aliabs.peaks (8.60, 0.59, 20.28 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + QG1 VAL 71 OK 100 100 100 100 2.6-3.0 6743=100, 2097/2.1=77...(31) Violated in 0 structures by 0.00 A. Peak 2104 from aliabs.peaks (8.60, 3.87, 57.42 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HA LEU 72 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2105 from aliabs.peaks (3.87, 3.87, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 72 + HA LEU 72 OK 100 100 - 100 Peak 2106 from aliabs.peaks (1.18, 3.87, 57.42 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.5-2.7 3.0=100 HG2 LYS 76 + HA LEU 72 OK 80 90 100 89 3.4-4.7 8658/8990=34...(14) QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.3-6.7 QG2 THR 92 - HA LEU 72 far 0 73 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 2107 from aliabs.peaks (1.81, 3.87, 57.42 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 72 + HA LEU 72 OK 71 71 100 100 3.1-3.7 3.7=100 HB3 MET 68 - HA LEU 72 far 0 93 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2108 from aliabs.peaks (1.78, 3.87, 57.42 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HA LEU 72 OK 100 100 100 100 3.1-3.7 3.7=100 HB3 LEU 72 + HA LEU 72 OK 71 71 100 100 2.9-3.0 3.0=100 HG LEU 95 - HA LEU 72 far 0 71 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 2109 from aliabs.peaks (0.79, 3.87, 57.42 ppm; 3.24 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 1.9-3.1 2142=57, 2141/2.9=53...(28) QD1 LEU 72 + HA LEU 72 OK 80 81 100 100 1.8-3.9 3.8=62, 2.1/2142=45...(30) QG2 VAL 73 - HA LEU 72 far 0 87 0 - 5.0-5.3 QD2 LEU 95 - HA LEU 72 far 0 99 0 - 5.6-8.1 QG2 THR 74 - HA LEU 72 far 0 98 0 - 6.0-6.4 QD2 LEU 126 - HA LEU 72 far 0 90 0 - 8.0-10.7 QD1 LEU 108 - HA LEU 72 far 0 68 0 - 8.0-9.5 QD1 LEU 79 - HA LEU 72 far 0 99 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2110 from aliabs.peaks (0.77, 3.87, 57.42 ppm; 3.24 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.8-3.9 3.8=62, 2149/2.9=50...(31) QD2 LEU 72 + HA LEU 72 OK 80 81 100 99 1.9-3.1 3.9=56, 2141/2.9=38...(28) QG2 VAL 73 - HA LEU 72 far 0 100 0 - 5.0-5.3 QD2 LEU 95 - HA LEU 72 far 0 65 0 - 5.6-8.1 QD2 LEU 108 - HA LEU 72 far 0 97 0 - 7.9-9.7 QD1 LEU 108 - HA LEU 72 far 0 100 0 - 8.0-9.5 QD1 LEU 79 - HA LEU 72 far 0 60 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2111 from aliabs.peaks (8.01, 3.87, 57.42 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA LEU 72 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2112 from aliabs.peaks (8.40, 3.87, 57.42 ppm; 6.24 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA LEU 72 OK 100 100 100 100 3.2-3.8 6787=100, 6796/2216=100...(15) Violated in 0 structures by 0.00 A. Peak 2113 from aliabs.peaks (2.13, 3.87, 57.42 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 2.2-4.3 1.8/2216=87...(19) HB VAL 73 - HA LEU 72 far 0 98 0 - 5.6-5.7 HG2 GLU 81 - HA LEU 72 far 0 76 0 - 9.2-12.4 Violated in 1 structures by 0.01 A. Peak 2114 from aliabs.peaks (1.98, 3.87, 57.42 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HA LEU 72 OK 100 100 100 100 2.4-4.2 2216=100, 1.8/2113=78...(18) HB3 GLU 90 - HA LEU 72 far 0 68 0 - 5.3-6.7 Violated in 1 structures by 0.00 A. Peak 2116 from aliabs.peaks (8.60, 1.18, 42.88 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.5-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 2117 from aliabs.peaks (3.87, 1.18, 42.88 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.5-2.7 3.0=100 HA MET 68 - HB2 LEU 72 far 0 99 0 - 6.4-7.0 HA LEU 66 - HB2 LEU 72 far 0 63 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2118 from aliabs.peaks (1.18, 1.18, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 72 + HB2 LEU 72 OK 100 100 - 100 Peak 2119 from aliabs.peaks (1.81, 1.18, 42.88 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 + HB2 LEU 72 OK 71 71 100 100 2.3-3.0 3.0=100 HB3 MET 68 - HB2 LEU 72 far 0 93 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 2120 from aliabs.peaks (1.78, 1.18, 42.88 ppm; 5.59 A): 3 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 72 + HB2 LEU 72 OK 71 71 100 100 1.8-1.8 1.8=100 HG LEU 95 + HB2 LEU 72 OK 28 71 50 80 5.5-7.4 ~3132=13, 8972/8536=13...(19) Violated in 0 structures by 0.00 A. Peak 2121 from aliabs.peaks (0.79, 1.18, 42.88 ppm; 4.17 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 85 87 100 98 3.8-4.4 3.9/6759=57, 9925/3.4=46...(18) QD1 LEU 72 + HB2 LEU 72 OK 81 81 100 100 2.4-2.6 3.1=100 QD2 LEU 95 + HB2 LEU 72 OK 30 99 45 66 4.3-7.1 8424/8423=12...(18) QD1 LEU 108 - HB2 LEU 72 far 0 68 0 - 6.0-7.5 QG2 THR 74 - HB2 LEU 72 far 0 98 0 - 6.7-7.4 QD1 LEU 79 - HB2 LEU 72 far 0 99 0 - 7.2-10.1 QD2 LEU 126 - HB2 LEU 72 far 0 90 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 2122 from aliabs.peaks (0.77, 1.18, 42.88 ppm; 4.17 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.6 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 99 100 100 99 3.8-4.4 2179/6759=70...(18) QD2 LEU 72 + HB2 LEU 72 OK 81 81 100 100 2.4-3.2 3.2=100 QD2 LEU 95 - HB2 LEU 72 poor 18 65 45 62 4.3-7.1 8424/8423=11, 2130/1.8=9...(18) QD2 LEU 108 - HB2 LEU 72 far 0 97 0 - 5.8-7.9 QD1 LEU 108 - HB2 LEU 72 far 0 100 0 - 6.0-7.5 QD1 LEU 79 - HB2 LEU 72 far 0 60 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 2126 from aliabs.peaks (3.87, 1.81, 42.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.9-3.0 3.0=100 HA MET 68 + HB3 LEU 72 OK 99 99 100 100 4.7-5.4 6719/8495=97...(18) HA LEU 66 - HB3 LEU 72 far 0 63 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 2127 from aliabs.peaks (1.18, 1.81, 42.88 ppm; 4.83 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB3 LEU 72 OK 99 100 100 99 3.9-4.3 9876/3.4=65...(18) HG2 LYS 76 + HB3 LEU 72 OK 73 90 95 85 4.5-6.5 8658/8534=43...(9) QG2 THR 92 - HB3 LEU 72 far 0 73 0 - 6.4-6.9 HB3 LEU 108 - HB3 LEU 72 far 0 97 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 2128 from aliabs.peaks (1.81, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 72 + HB3 LEU 72 OK 100 100 - 100 Peak 2129 from aliabs.peaks (1.78, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB3 LEU 72 + HB3 LEU 72 OK 71 71 - 100 Reference assignment not found: HG LEU 72 - HB3 LEU 72 Peak 2130 from aliabs.peaks (0.79, 1.81, 42.88 ppm; 3.95 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 83 87 100 96 3.6-3.9 9925/3.4=42, 2179/4.4=40...(13) QD1 LEU 72 + HB3 LEU 72 OK 81 81 100 100 2.2-3.2 3.1=100 QD2 LEU 95 + HB3 LEU 72 OK 43 99 65 66 3.3-6.1 2143/2127=11...(20) QD1 LEU 108 - HB3 LEU 72 far 0 68 0 - 5.7-7.4 QG2 THR 74 - HB3 LEU 72 far 0 98 0 - 6.4-6.9 QD1 LEU 79 - HB3 LEU 72 far 0 99 0 - 7.3-10.4 QD2 LEU 126 - HB3 LEU 72 far 0 90 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2131 from aliabs.peaks (0.77, 1.81, 42.88 ppm; 3.95 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 98 100 100 98 3.6-3.9 9925/3.4=52, 2179/4.4=50...(13) QD2 LEU 72 + HB3 LEU 72 OK 81 81 100 100 2.0-3.2 3.2=100 QD2 LEU 95 + HB3 LEU 72 OK 26 65 65 61 3.3-6.1 8424/1994=10...(20) QD2 LEU 108 - HB3 LEU 72 far 0 97 0 - 5.6-7.3 QD1 LEU 108 - HB3 LEU 72 far 0 100 0 - 5.7-7.4 QD1 LEU 79 - HB3 LEU 72 far 0 60 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 2134 from aliabs.peaks (3.87, 1.78, 27.00 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 3.1-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 99 99 100 99 3.9-6.6 9874/5.3=80, 2126/3.0=49...(13) HA LYS 36 + HG LEU 39 OK 58 58 100 100 4.2-4.6 8104/2.1=99...(16) HA LEU 66 + HG LEU 39 OK 31 31 100 100 6.7-7.2 8117/2.1=90, ~11496=88...(18) HA MET 68 - HG LEU 39 far 6 58 10 - 7.5-8.8 HA LEU 66 - HG LEU 72 far 0 63 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2135 from aliabs.peaks (1.18, 1.78, 27.00 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HB2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 69 + HG LEU 72 OK 100 100 100 100 5.0-5.7 9876/5.3=80...(16) HG2 LYS 76 + HG LEU 72 OK 82 90 100 91 4.8-6.5 2106/3.7=44...(11) QD1 LEU 26 + HG LEU 39 OK 50 50 100 100 3.9-6.4 ~8121=99, ~10574=97...(25) QG2 THR 92 + HG LEU 72 OK 39 73 95 56 6.0-7.8 9029/8981=24, ~11547=16...(7) HG12 ILE 56 - HG LEU 39 far 3 59 5 - 7.6-11.4 HB3 LEU 108 - HG LEU 72 far 0 97 0 - 8.4-10.7 HG13 ILE 56 - HG LEU 39 far 0 46 0 - 8.6-11.7 QD1 LEU 69 - HG LEU 39 far 0 60 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2136 from aliabs.peaks (1.81, 1.78, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HG LEU 72 + HG LEU 72 OK 71 71 - 100 Reference assignment not found: HB3 LEU 72 - HG LEU 72 Peak 2137 from aliabs.peaks (1.78, 1.78, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 72 + HG LEU 72 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 54 54 - 100 Peak 2138 from aliabs.peaks (0.79, 1.78, 27.00 ppm; 4.87 A): 4 out of 10 assignments used, quality = 1.00: * QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 72 + HG LEU 72 OK 81 81 100 100 2.1-2.1 2.1=100 QG2 VAL 73 + HG LEU 72 OK 79 87 95 95 5.5-5.8 3.9/2140=52, 9925/5.3=40...(11) QD2 LEU 95 + HG LEU 72 OK 46 99 75 62 3.1-6.4 ~3132=12, 2130/3.0=11...(13) QD1 LEU 108 - HG LEU 72 far 0 68 0 - 6.0-8.1 QG2 THR 74 - HG LEU 72 far 0 98 0 - 7.5-8.8 QD2 LEU 95 - HG LEU 39 far 0 58 0 - 8.5-9.8 QD1 LEU 79 - HG LEU 72 far 0 99 0 - 8.9-11.9 QD2 LEU 72 - HG LEU 39 far 0 60 0 - 9.5-11.6 QG2 THR 74 - HG LEU 39 far 0 56 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2139 from aliabs.peaks (0.77, 1.78, 27.00 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: * QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 73 + HG LEU 72 OK 100 100 100 100 5.5-5.8 2179/2140=94...(11) QD2 LEU 72 + HG LEU 72 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 49 65 100 75 3.1-6.4 ~3132=21, ~3140=17...(14) QD2 LEU 108 + HG LEU 72 OK 37 97 95 40 6.1-8.0 3503/8972=19...(5) QD1 LEU 108 + HG LEU 72 OK 29 100 85 35 6.0-8.1 3511/8972=10, ~8535=9...(5) QD2 LEU 95 - HG LEU 39 far 0 32 0 - 8.5-9.8 QD1 LEU 79 - HG LEU 72 far 0 60 0 - 8.9-11.9 QD2 LEU 72 - HG LEU 39 far 0 41 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2141 from aliabs.peaks (8.60, 0.79, 22.25 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 72 + QD2 LEU 72 OK 100 100 100 100 1.8-3.4 2141=100, 2149/2.1=74...(38) H LEU 72 - QD2 LEU 95 poor 17 58 30 - 4.2-6.4 H LEU 72 - QG2 THR 74 far 0 94 0 - 5.5-5.8 H LEU 72 - QD1 LEU 79 far 0 75 0 - 7.9-10.8 H LEU 72 - QD2 LEU 126 far 0 66 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 2142 from aliabs.peaks (3.87, 0.79, 22.25 ppm; 3.02 A): 4 out of 25 assignments used, quality = 1.00: * HA LEU 72 + QD2 LEU 72 OK 99 100 100 99 1.9-3.1 2142=57, 2.9/2141=46...(28) HA MET 68 + QD2 LEU 72 OK 91 99 95 96 3.0-5.1 2142=43, 8506/8516=38...(16) HA MET 68 + QD2 LEU 95 OK 30 56 55 96 3.6-4.5 3.7/8427=37, 3.6/8466=35...(25) HB2 SER 127 + QG1 VAL 80 OK 21 31 70 93 2.6-5.2 8747/2.1=31, ~9991=30...(13) HB2 SER 127 - QD2 LEU 126 far 2 45 5 - 3.2-7.3 HA LEU 66 - QD2 LEU 95 far 0 29 0 - 4.1-6.0 HB2 SER 127 - QD1 LEU 79 far 0 52 0 - 5.3-8.7 HA GLN 133 - QD1 LEU 79 far 0 48 0 - 5.3-8.2 HA LEU 72 - QD2 LEU 95 far 0 58 0 - 5.6-8.1 HB2 SER 127 - QG2 THR 74 far 0 68 0 - 5.7-9.2 HA GLN 133 - QG1 VAL 80 far 0 29 0 - 5.8-6.8 HA LEU 72 - QG2 THR 74 far 0 94 0 - 6.0-6.4 HD2 PRO 118 - QD1 LEU 79 far 0 69 0 - 7.0-9.2 HD3 PRO 98 - QD2 LEU 95 far 0 28 0 - 7.3-8.9 HA LEU 66 - QD2 LEU 72 far 0 63 0 - 7.3-9.6 HD2 PRO 118 - QG2 THR 74 far 0 88 0 - 7.5-10.0 HA MET 68 - QG2 THR 74 far 0 92 0 - 7.5-7.7 HD2 PRO 118 - QD2 LEU 126 far 0 60 0 - 7.7-12.9 HA LEU 72 - QD2 LEU 126 far 0 66 0 - 8.0-10.7 HA ALA 104 - QD2 LEU 95 far 0 41 0 - 8.0-10.2 HA LEU 66 - QD1 LEU 79 far 0 40 0 - 8.0-10.9 HA LEU 66 - QG2 THR 74 far 0 54 0 - 8.1-8.8 HA LEU 72 - QD1 LEU 79 far 0 75 0 - 8.4-11.0 HA MET 68 - QD1 LEU 79 far 0 73 0 - 9.8-12.9 HA ALA 104 - QD1 LEU 79 far 0 55 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2143 from aliabs.peaks (1.18, 0.79, 22.25 ppm; 3.04 A): 2 out of 30 assignments used, quality = 1.00: * HB2 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.4-3.2 3.2=87, 3.4/2141=39...(39) QD1 LEU 69 + QD2 LEU 95 OK 57 58 100 99 1.8-3.7 6694/8466=34...(37) QG2 THR 92 - QD2 LEU 95 far 0 35 0 - 4.0-5.7 QD1 LEU 69 - QD2 LEU 72 far 0 100 0 - 4.0-5.7 HB2 LEU 72 - QD2 LEU 95 far 0 58 0 - 4.3-7.1 HG2 LYS 76 - QD2 LEU 72 far 0 90 0 - 4.4-6.6 QD1 LEU 26 - QD2 LEU 95 far 0 48 0 - 4.7-7.6 HB3 LEU 108 - QD1 LEU 79 far 0 70 0 - 5.0-7.9 QD1 LEU 69 - QD1 LEU 79 far 0 75 0 - 5.1-7.9 HB3 LEU 108 - QD2 LEU 95 far 0 53 0 - 5.8-8.4 QG2 THR 92 - QD2 LEU 72 far 0 73 0 - 6.0-6.9 HG2 LYS 76 - QG2 THR 74 far 0 80 0 - 6.3-8.0 QD1 LEU 69 - QG2 THR 74 far 0 94 0 - 6.6-7.2 HB2 LEU 72 - QG2 THR 74 far 0 94 0 - 6.7-7.4 HG2 LYS 76 - QD2 LEU 126 far 0 54 0 - 7.0-9.7 HG2 LYS 76 - QD1 LEU 79 far 0 62 0 - 7.1-10.0 QG2 THR 92 - QD1 LEU 79 far 0 48 0 - 7.1-9.5 HG2 LYS 76 - QD2 LEU 95 far 0 47 0 - 7.2-10.6 HB2 LEU 72 - QD1 LEU 79 far 0 75 0 - 7.2-10.1 HB3 LEU 108 - QD2 LEU 72 far 0 97 0 - 7.8-9.8 QD1 LEU 26 - QD2 LEU 72 far 0 92 0 - 8.4-11.2 HG12 ILE 56 - QD2 LEU 95 far 0 57 0 - 8.6-12.8 QD1 LEU 69 - QD2 LEU 126 far 0 66 0 - 8.8-11.8 HB2 LEU 72 - QD2 LEU 126 far 0 66 0 - 8.9-12.2 HB3 LEU 108 - QG2 THR 74 far 0 89 0 - 9.5-10.7 HG13 ILE 56 - QD2 LEU 95 far 0 44 0 - 9.7-12.4 HG2 LYS 76 - QG1 VAL 80 far 0 38 0 - 9.8-11.6 QG2 THR 92 - QG2 THR 74 far 0 64 0 - 9.8-10.4 QD1 LEU 26 - QD1 LEU 79 far 0 64 0 - 9.9-12.4 QD1 LEU 26 - QG2 THR 74 far 0 82 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2144 from aliabs.peaks (1.81, 0.79, 22.25 ppm; 3.26 A): 7 out of 26 assignments used, quality = 1.00: * HB3 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.0-3.2 3.2=100 HG LEU 72 + QD2 LEU 72 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QD2 LEU 126 OK 49 66 75 100 1.9-5.5 3.0/10673=37...(32) HB3 MET 68 + QD2 LEU 95 OK 49 49 100 100 1.8-2.3 2.9/8427=55, 2.9/8428=50...(27) HB2 ARG 124 + QG2 THR 74 OK 45 93 65 75 3.3-6.3 9481=23, 4208/11070=22...(9) HB VAL 80 + QG1 VAL 80 OK 34 34 100 100 2.1-2.1 2.1=100 HB3 MET 68 + QD2 LEU 72 OK 28 93 35 86 3.8-6.2 1.8/8430=30, 3.0/2142=27...(14) HG LEU 72 - QD2 LEU 95 poor 17 34 50 - 3.1-6.4 HB3 LEU 72 - QD2 LEU 95 poor 12 58 45 46 3.3-6.1 2130=8, 2127/2143=7...(13) HB VAL 80 - QD1 LEU 79 far 3 55 5 - 4.1-6.2 HB VAL 80 - QD2 LEU 126 far 0 48 0 - 5.7-8.3 HB3 LEU 72 - QG2 THR 74 far 0 94 0 - 6.4-6.9 HG2 PRO 57 - QD2 LEU 95 far 0 54 0 - 6.5-10.1 HB3 LEU 72 - QD1 LEU 79 far 0 75 0 - 7.3-10.4 HB VAL 80 - QG2 THR 74 far 0 73 0 - 7.4-8.1 HG LEU 72 - QG2 THR 74 far 0 61 0 - 7.5-8.8 HB2 ARG 124 - QD1 LEU 79 far 0 75 0 - 8.0-11.7 HD3 LYS 86 - QG1 VAL 80 far 0 45 0 - 8.4-9.8 HD3 LYS 86 - QD1 LEU 79 far 0 72 0 - 8.5-10.7 HG LEU 72 - QD1 LEU 79 far 0 46 0 - 8.9-11.9 HG2 PRO 57 - QD1 LEU 79 far 0 71 0 - 8.9-11.6 HB3 MET 68 - QG2 THR 74 far 0 84 0 - 9.0-9.4 HB3 LEU 72 - QD2 LEU 126 far 0 66 0 - 9.3-12.1 HD3 LYS 34 - QG2 THR 74 far 0 91 0 - 9.3-13.6 HB2 ARG 124 - QG1 VAL 80 far 0 48 0 - 9.7-12.1 HB3 MET 68 - QD1 LEU 79 far 0 65 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2145 from aliabs.peaks (1.78, 0.79, 22.25 ppm; 2.78 A): 4 out of 36 assignments used, quality = 1.00: * HG LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 72 OK 70 71 100 99 2.0-3.2 3.2=66, 1.8/2143=43...(37) HG LEU 95 + QD2 LEU 95 OK 34 34 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QD2 LEU 126 OK 24 34 70 99 1.9-5.5 3.0/10673=26, ~9495=24...(30) HG LEU 72 - QD2 LEU 95 poor 14 58 25 - 3.1-6.4 HB ILE 83 - QG1 VAL 80 poor 12 42 30 - 3.6-4.3 HG LEU 95 - QD2 LEU 72 poor 11 71 40 39 2.7-5.3 7118/7119=7, 3148=7...(17) HB2 ARG 124 - QG2 THR 74 poor 11 54 20 - 3.3-6.3 HB3 LEU 72 - QD2 LEU 95 poor 10 34 30 - 3.3-6.1 HB ILE 83 - QD1 LEU 79 far 0 66 0 - 3.8-4.8 HB3 MET 59 - QD2 LEU 95 far 0 56 0 - 5.4-8.3 HG LEU 66 - QD2 LEU 95 far 0 37 0 - 5.8-8.7 HB3 LEU 72 - QG2 THR 74 far 0 61 0 - 6.4-6.9 HG2 PRO 57 - QD2 LEU 95 far 0 47 0 - 6.5-10.1 HB3 LEU 72 - QD1 LEU 79 far 0 46 0 - 7.3-10.4 HG LEU 72 - QG2 THR 74 far 0 94 0 - 7.5-8.8 HB3 ARG 35 - QD2 LEU 95 far 0 47 0 - 7.9-10.8 HB2 ARG 124 - QD1 LEU 79 far 0 40 0 - 8.0-11.7 HG LEU 66 - QG2 THR 74 far 0 66 0 - 8.1-11.1 HD3 LYS 86 - QG1 VAL 80 far 0 37 0 - 8.4-9.8 HG LEU 39 - QD2 LEU 95 far 0 52 0 - 8.5-9.8 HD3 LYS 86 - QD1 LEU 79 far 0 61 0 - 8.5-10.7 HG LEU 66 - QD1 LEU 79 far 0 50 0 - 8.5-13.0 HB ILE 83 - QD2 LEU 126 far 0 58 0 - 8.9-11.9 HG LEU 72 - QD1 LEU 79 far 0 75 0 - 8.9-11.9 HG2 PRO 57 - QD1 LEU 79 far 0 62 0 - 8.9-11.6 HB3 ARG 35 - QD2 LEU 72 far 0 90 0 - 8.9-11.9 HG LEU 66 - QD2 LEU 72 far 0 76 0 - 9.1-11.9 HG LEU 95 - QG2 THR 74 far 0 61 0 - 9.1-11.5 HB3 LEU 72 - QD2 LEU 126 far 0 39 0 - 9.3-12.1 HD3 LYS 34 - QG2 THR 74 far 0 79 0 - 9.3-13.6 HG LEU 39 - QD2 LEU 72 far 0 97 0 - 9.5-11.6 HG LEU 95 - QD1 LEU 79 far 0 46 0 - 9.5-12.9 HG LEU 39 - QG2 THR 74 far 0 88 0 - 9.6-10.7 HB2 ARG 124 - QG1 VAL 80 far 0 24 0 - 9.7-12.1 HB ILE 83 - QG2 THR 74 far 0 85 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2146 from aliabs.peaks (0.79, 0.79, 22.25 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 72 72 - 100 QD2 LEU 95 + QD2 LEU 95 OK 56 56 - 100 QD2 LEU 126 + QD2 LEU 126 OK 54 54 - 100 QG1 VAL 80 + QG1 VAL 80 OK 38 38 - 100 Peak 2147 from aliabs.peaks (0.77, 0.79, 22.25 ppm; diagonal): 3 out of 3 assignments used, quality = 0.92: QD2 LEU 72 + QD2 LEU 72 OK 81 81 - 100 QD1 LEU 79 + QD1 LEU 79 OK 38 38 - 100 QD2 LEU 95 + QD2 LEU 95 OK 31 31 - 100 Reference assignment not found: QD1 LEU 72 - QD2 LEU 72 Peak 2148 from aliabs.peaks (8.01, 0.79, 22.25 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 3.9-4.7 2148=92, 3.0/2141=69...(26) H VAL 73 + QG2 THR 74 OK 93 94 100 100 4.0-4.7 3.2/2196=59, 3.0/9956=57...(17) H VAL 73 - QD2 LEU 95 far 0 58 0 - 4.9-7.9 H VAL 73 - QD1 LEU 79 far 0 75 0 - 5.6-8.5 H VAL 73 - QD2 LEU 126 far 0 66 0 - 7.2-9.6 Violated in 1 structures by 0.00 A. Peak 2149 from aliabs.peaks (8.60, 0.77, 26.47 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.2-3.6 2141/2.1=86...(39) H LEU 72 - QD1 LEU 108 far 0 98 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 2150 from aliabs.peaks (3.87, 0.77, 26.47 ppm; 3.66 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.8-3.9 3.8=90, 2.9/2149=62...(31) HA ALA 104 + QD1 LEU 108 OK 75 79 95 99 3.1-4.8 2.1/9196=80...(16) HA MET 68 - QD1 LEU 72 far 5 99 5 - 4.5-5.9 HD3 PRO 98 - QD1 LEU 108 far 0 57 0 - 6.4-9.0 HA LEU 66 - QD1 LEU 108 far 0 59 0 - 6.8-8.8 HA MET 68 - QD1 LEU 108 far 0 97 0 - 7.7-10.0 HA LEU 66 - QD1 LEU 72 far 0 63 0 - 7.9-10.1 HA LEU 72 - QD1 LEU 108 far 0 98 0 - 8.0-9.5 HD3 PRO 98 - QD1 LEU 72 far 0 60 0 - 9.6-13.3 HA ALA 104 - QD1 LEU 72 far 0 83 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2151 from aliabs.peaks (1.18, 0.77, 26.47 ppm; 3.11 A): 5 out of 12 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.4-2.6 3.1=97, 2143/2.1=48...(38) HB3 LEU 108 + QD1 LEU 108 OK 94 94 100 100 1.9-3.0 3.2=94, 1.8/3511=80...(24) QD1 LEU 69 + QD1 LEU 108 OK 93 98 100 95 2.2-3.9 8473/2.1=32...(22) QG2 THR 92 + QD1 LEU 108 OK 69 70 100 99 1.6-1.8 2.1/9259=49...(24) HG2 LYS 76 + QD1 LEU 72 OK 57 90 80 79 3.1-6.0 6814/8648=26...(14) QD1 LEU 69 - QD1 LEU 72 far 5 100 5 - 3.7-6.1 QG2 THR 92 - QD1 LEU 72 far 0 73 0 - 5.0-7.5 HB2 LEU 72 - QD1 LEU 108 far 0 98 0 - 6.0-7.5 HB3 LEU 108 - QD1 LEU 72 far 0 97 0 - 7.6-10.7 QD1 LEU 26 - QD1 LEU 108 far 0 88 0 - 7.7-11.0 HG2 LYS 76 - QD1 LEU 108 far 0 87 0 - 8.0-10.3 QD1 LEU 26 - QD1 LEU 72 far 0 92 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2152 from aliabs.peaks (1.81, 0.77, 26.47 ppm; 3.49 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.2-3.2 3.1=100 HG LEU 72 + QD1 LEU 72 OK 71 71 100 100 2.1-2.1 2.1=100 HB3 MET 68 - QD1 LEU 72 far 5 93 5 - 4.3-7.2 HB3 LEU 72 - QD1 LEU 108 far 0 98 0 - 5.7-7.4 HB3 MET 68 - QD1 LEU 108 far 0 90 0 - 6.0-8.6 HG LEU 72 - QD1 LEU 108 far 0 67 0 - 6.0-8.1 HG2 PRO 57 - QD1 LEU 108 far 0 95 0 - 7.2-9.7 HD3 LYS 86 - QD1 LEU 108 far 0 96 0 - 7.9-11.3 HB3 ARG 145 - QD1 LEU 108 far 0 85 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 2153 from aliabs.peaks (1.78, 0.77, 26.47 ppm; 3.29 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD1 LEU 72 OK 71 71 100 100 2.2-3.2 3.1=100 HG LEU 95 - QD1 LEU 72 far 4 71 5 - 2.9-6.9 HG LEU 95 - QD1 LEU 108 far 0 67 0 - 4.6-7.6 HB3 MET 59 - QD1 LEU 108 far 0 97 0 - 5.0-7.8 HB3 LEU 72 - QD1 LEU 108 far 0 67 0 - 5.7-7.4 HG LEU 72 - QD1 LEU 108 far 0 98 0 - 6.0-8.1 HG2 PRO 57 - QD1 LEU 108 far 0 87 0 - 7.2-9.7 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 7.9-11.3 HB ILE 83 - QD1 LEU 108 far 0 91 0 - 8.2-10.4 HG LEU 66 - QD1 LEU 108 far 0 72 0 - 8.7-10.9 HB3 MET 59 - QD1 LEU 72 far 0 99 0 - 9.7-13.5 HB3 ARG 145 - QD1 LEU 108 far 0 96 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 2154 from aliabs.peaks (0.79, 0.77, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 72 + QD1 LEU 72 OK 81 81 - 100 QD1 LEU 108 + QD1 LEU 108 OK 65 65 - 100 Reference assignment not found: QD2 LEU 72 - QD1 LEU 72 Peak 2155 from aliabs.peaks (0.77, 0.77, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 98 98 - 100 Peak 2156 from aliabs.peaks (8.01, 0.77, 26.47 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QD1 LEU 72 OK 100 100 100 100 4.4-4.9 2148/2.1=92, 3.0/2149=89...(24) H VAL 73 - QD1 LEU 108 far 0 98 0 - 6.5-8.5 Violated in 1 structures by 0.00 A. Peak 2157 from aliabs.peaks (8.01, 3.20, 65.90 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA VAL 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2158 from aliabs.peaks (3.20, 3.20, 65.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HA VAL 73 OK 100 100 - 100 Peak 2159 from aliabs.peaks (2.12, 3.20, 65.90 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 73 + HA VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 75 + HA VAL 73 OK 78 98 80 99 5.7-7.3 6807/6802=85...(8) Violated in 0 structures by 0.00 A. Peak 2160 from aliabs.peaks (0.12, 3.20, 65.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HA VAL 73 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2161 from aliabs.peaks (0.77, 3.20, 65.90 ppm; 3.52 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HA VAL 73 OK 100 100 100 100 2.1-2.3 3.2=100 QD1 LEU 79 - HA VAL 73 far 0 68 0 - 4.6-7.0 QG2 THR 74 - HA VAL 73 far 0 65 0 - 4.7-4.9 QD1 LEU 72 - HA VAL 73 far 0 100 0 - 5.2-5.9 QD2 LEU 72 - HA VAL 73 far 0 87 0 - 5.7-6.0 QD2 LEU 108 - HA VAL 73 far 0 93 0 - 6.5-8.5 QD1 LEU 108 - HA VAL 73 far 0 99 0 - 6.6-7.9 QD2 LEU 95 - HA VAL 73 far 0 73 0 - 6.7-9.5 QD1 ILE 136 - HA VAL 73 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2162 from aliabs.peaks (8.24, 3.20, 65.90 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HA VAL 73 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2164 from aliabs.peaks (1.48, 3.20, 65.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA VAL 73 OK 100 100 100 100 4.8-5.5 2249=100, 6812/6802=99...(15) HG LEU 126 + HA VAL 73 OK 24 95 25 100 6.5-10.3 ~10249=85, ~10338=80...(10) Violated in 0 structures by 0.00 A. Peak 2165 from aliabs.peaks (1.86, 3.20, 65.90 ppm; 6.37 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HA VAL 73 OK 100 100 100 100 3.2-4.1 1.8/2164=100...(18) HG LEU 69 + HA VAL 73 OK 100 100 100 100 5.7-6.3 8597/2161=99, ~8595=91...(22) HB3 LEU 126 - HA VAL 73 far 0 100 0 - 7.4-9.9 HB3 LYS 85 - HA VAL 73 far 0 99 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2166 from aliabs.peaks (4.35, 2.12, 30.80 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 70 + HB VAL 73 OK 100 100 100 100 2.3-2.8 2060=100, 6754/6765=98...(14) HA ILE 56 + HB VAL 53 OK 74 74 100 100 5.2-7.0 11305/2.1=100, ~1391=30 HB THR 51 - HB VAL 53 far 3 65 5 - 7.5-9.9 HA3 GLY 77 - HB VAL 73 far 0 73 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 2168 from aliabs.peaks (3.20, 2.12, 30.80 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: * HA VAL 73 + HB VAL 73 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 MET 46 + HB VAL 53 OK 64 64 100 100 4.1-6.2 ~10707=94, ~10699=94...(29) HD2 ARG 55 - HB VAL 53 poor 18 74 25 - 5.3-10.0 HD3 ARG 55 - HB VAL 53 poor 7 73 40 22 5.9-10.6 8240/2.1=12, ~8240=9 HD3 ARG 124 - HB VAL 73 far 4 78 5 - 6.7-11.7 HA LEU 39 - HB VAL 53 far 4 74 5 - 7.1-9.9 HB3 TYR 117 - HB VAL 73 far 0 92 0 - 8.5-13.2 HB3 TYR 117 - HB VAL 53 far 0 62 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 2169 from aliabs.peaks (2.12, 2.12, 30.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 73 + HB VAL 73 OK 100 100 - 100 HB VAL 53 + HB VAL 53 OK 70 70 - 100 Peak 2170 from aliabs.peaks (0.12, 2.12, 30.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2171 from aliabs.peaks (0.77, 2.12, 30.80 ppm; 4.61 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HB VAL 73 OK 65 65 100 100 2.9-3.3 9956/3.0=60, 4.0/6777=49...(16) QD1 LEU 79 + HB VAL 73 OK 64 68 95 99 4.0-6.8 ~8739=51, ~8591=45...(17) QD2 LEU 72 - HB VAL 73 far 0 87 0 - 5.8-6.7 QD2 LEU 95 - HB VAL 73 far 0 73 0 - 6.2-8.8 QD1 LEU 72 - HB VAL 73 far 0 100 0 - 6.3-6.6 QD2 LEU 108 - HB VAL 73 far 0 93 0 - 6.5-8.2 QD1 LEU 108 - HB VAL 73 far 0 99 0 - 7.4-8.3 QD1 ILE 136 - HB VAL 73 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2173 from aliabs.peaks (8.01, 0.12, 19.46 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG1 VAL 73 OK 100 100 100 100 3.7-3.8 6766=100, 2179/2.1=86...(26) Violated in 0 structures by 0.00 A. Peak 2174 from aliabs.peaks (3.20, 0.12, 19.46 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.4-2.5 3.2=100 HD3 ARG 124 - QG1 VAL 73 far 0 78 0 - 5.4-9.7 HB3 TYR 117 - QG1 VAL 73 far 0 92 0 - 6.2-10.2 Violated in 0 structures by 0.00 A. Peak 2175 from aliabs.peaks (2.12, 0.12, 19.46 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 75 - QG1 VAL 73 far 0 98 0 - 6.2-7.5 HG2 PRO 118 - QG1 VAL 73 far 0 95 0 - 9.3-11.1 HG3 PRO 118 - QG1 VAL 73 far 0 73 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2176 from aliabs.peaks (0.12, 0.12, 19.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG1 VAL 73 OK 100 100 - 100 Peak 2177 from aliabs.peaks (0.77, 0.12, 19.46 ppm; 2.74 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 THR 74 + QG1 VAL 73 OK 58 65 100 89 2.2-2.7 9948=23, 4.0/6778=21...(19) QD1 LEU 79 + QG1 VAL 73 OK 57 68 95 89 2.0-4.2 3.1/8591=24, 4.0/8715=23...(20) QD2 LEU 108 - QG1 VAL 73 far 0 93 0 - 6.0-7.4 QD1 LEU 108 - QG1 VAL 73 far 0 99 0 - 6.3-7.2 QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 6.3-6.7 QD2 LEU 72 - QG1 VAL 73 far 0 87 0 - 6.4-6.7 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 6.6-8.1 QD2 LEU 95 - QG1 VAL 73 far 0 73 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2178 from aliabs.peaks (8.24, 0.12, 19.46 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + QG1 VAL 73 OK 100 100 100 100 2.8-3.1 6778=100, 2184/2.1=69...(27) Violated in 0 structures by 0.00 A. Peak 2179 from aliabs.peaks (8.01, 0.77, 23.82 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.2-2.8 6765/2.1=69, 3.9=63...(23) H VAL 73 - QD2 LEU 108 far 0 81 0 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 2180 from aliabs.peaks (3.20, 0.77, 23.82 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.3 3.2=100 HA VAL 73 - QD2 LEU 108 far 0 81 0 - 6.5-8.5 HB3 TYR 117 - QG2 VAL 73 far 0 92 0 - 7.1-11.1 HD3 ARG 124 - QG2 VAL 73 far 0 78 0 - 7.5-11.7 HB3 TYR 117 - QD2 LEU 108 far 0 69 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2181 from aliabs.peaks (2.12, 0.77, 23.82 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 111 - QD2 LEU 108 far 4 78 5 - 3.5-6.8 HB2 GLU 75 - QG2 VAL 73 far 0 98 0 - 6.3-7.9 HB VAL 73 - QD2 LEU 108 far 0 81 0 - 6.5-8.2 HG2 GLN 111 - QG2 VAL 73 far 0 99 0 - 8.6-10.0 HB2 GLU 75 - QD2 LEU 108 far 0 76 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2182 from aliabs.peaks (0.12, 0.77, 23.82 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.0-2.1 2.1=100 QG1 VAL 73 - QD2 LEU 108 far 0 81 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 2183 from aliabs.peaks (0.77, 0.77, 23.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 73 + QG2 VAL 73 OK 100 100 - 100 QD2 LEU 108 + QD2 LEU 108 OK 70 70 - 100 Peak 2184 from aliabs.peaks (8.24, 0.77, 23.82 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 3.9-4.0 4.4=76, 6778/2.1=76...(22) H THR 74 - QD2 LEU 108 far 0 81 0 - 8.3-9.9 Violated in 2 structures by 0.00 A. Peak 2185 from aliabs.peaks (8.24, 3.41, 66.33 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2186 from aliabs.peaks (3.41, 3.41, 66.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 Peak 2187 from aliabs.peaks (3.71, 3.41, 66.33 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 2.4-2.5 3.0=100 HA ILE 91 - HA THR 74 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2188 from aliabs.peaks (0.80, 3.41, 66.33 ppm; 3.63 A): 2 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + HA THR 74 OK 100 100 100 100 2.3-2.5 3.2=100 QD2 LEU 126 + HA THR 74 OK 84 99 85 100 2.8-5.5 2.1/9493=68, 2194/3.0=29...(29) QG2 VAL 73 - HA THR 74 far 0 65 0 - 5.3-5.4 QD1 LEU 79 - HA THR 74 far 0 100 0 - 6.1-7.6 QD2 LEU 72 - HA THR 74 far 0 98 0 - 7.7-8.2 QG1 VAL 80 - HA THR 74 far 0 99 0 - 8.2-8.8 QD2 LEU 95 - HA THR 74 far 0 100 0 - 9.5-12.1 QD1 LEU 95 - HA THR 74 far 0 57 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2189 from aliabs.peaks (8.40, 3.41, 66.33 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.4-3.5 3.6=100 H TYR 117 - HA THR 74 far 0 100 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 2190 from aliabs.peaks (2.98, 3.71, 68.35 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 4.9-5.3 2084=100, 8503/2.8=100...(11) HA VAL 82 - HB THR 74 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2191 from aliabs.peaks (8.24, 3.71, 68.35 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 3.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2192 from aliabs.peaks (3.41, 3.71, 68.35 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2193 from aliabs.peaks (3.71, 3.71, 68.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2194 from aliabs.peaks (0.80, 3.71, 68.35 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 + HB THR 74 OK 82 99 85 98 2.5-4.7 2.1/9492=48, 2198=37...(24) QG2 VAL 73 - HB THR 74 far 0 65 0 - 6.7-6.8 QD1 LEU 79 - HB THR 74 far 0 100 0 - 7.7-9.1 QD2 LEU 72 - HB THR 74 far 0 98 0 - 7.8-8.5 QG1 VAL 80 - HB THR 74 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2195 from aliabs.peaks (8.40, 3.71, 68.35 ppm; 6.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 3.9-4.1 4.7=100 H TYR 117 - HB THR 74 far 0 100 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 2196 from aliabs.peaks (8.24, 0.80, 22.30 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.4 6782=78, 8610/3.0=53...(20) H THR 74 - QD2 LEU 126 far 0 88 0 - 5.1-7.6 H THR 74 - QD2 LEU 72 far 0 94 0 - 5.5-6.1 H THR 74 - QD1 LEU 79 far 0 87 0 - 5.8-8.1 H THR 74 - QD2 LEU 95 far 0 67 0 - 7.2-9.8 H THR 74 - QG1 VAL 80 far 0 64 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2197 from aliabs.peaks (3.41, 0.80, 22.30 ppm; 3.00 A): 3 out of 14 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 99 100 100 99 2.3-2.5 3.2=83, 3.0/2196=46...(14) HB3 TYR 112 + QD1 LEU 79 OK 69 87 85 93 2.4-4.6 2.7/8719=36...(18) HA THR 74 + QD2 LEU 126 OK 30 88 35 96 2.8-5.5 9493/2.1=46, 2188=30...(24) HA THR 74 - QD1 LEU 79 far 0 87 0 - 6.1-7.6 HB3 TYR 112 - QD2 LEU 95 far 0 67 0 - 6.7-10.0 HD2 PRO 98 - QD2 LEU 95 far 0 58 0 - 6.7-8.7 HB3 TYR 112 - QG2 THR 74 far 0 100 0 - 7.3-8.3 HA THR 74 - QD2 LEU 72 far 0 94 0 - 7.7-8.2 HA THR 74 - QG1 VAL 80 far 0 64 0 - 8.2-8.8 HB3 TYR 112 - QD2 LEU 126 far 0 88 0 - 8.4-12.7 HB3 TYR 112 - QD2 LEU 72 far 0 94 0 - 8.5-11.2 HB3 TYR 112 - QG1 VAL 80 far 0 64 0 - 9.0-11.0 HA THR 74 - QD2 LEU 95 far 0 67 0 - 9.5-12.1 HD2 PRO 98 - QD2 LEU 72 far 0 85 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2198 from aliabs.peaks (3.71, 0.80, 22.30 ppm; 2.83 A): 3 out of 16 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 91 + QD2 LEU 72 OK 86 94 100 93 3.2-3.7 2987/8542=32...(22) HB THR 74 + QD2 LEU 126 OK 63 88 75 95 2.5-4.7 9492/2.1=39, 2194=35...(23) HA ILE 91 - QD2 LEU 95 poor 19 67 50 57 3.4-6.4 7082/9035=13, 8962=10...(15) HA LEU 108 - QD1 LEU 79 far 0 66 0 - 5.7-8.7 HA LEU 108 - QD2 LEU 95 far 0 48 0 - 5.9-7.8 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 6.2-7.2 HA ILE 136 - QG1 VAL 80 far 0 62 0 - 6.3-7.4 HB THR 74 - QD1 LEU 79 far 0 87 0 - 7.7-9.1 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 7.8-10.7 HB THR 74 - QD2 LEU 72 far 0 94 0 - 7.8-8.5 HA THR 107 - QD1 LEU 79 far 0 87 0 - 8.1-10.2 HA ILE 91 - QG2 THR 74 far 0 100 0 - 8.2-8.6 HA LEU 108 - QD2 LEU 72 far 0 73 0 - 9.1-10.6 HA THR 107 - QD2 LEU 95 far 0 66 0 - 9.6-11.4 HB THR 74 - QG1 VAL 80 far 0 64 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2199 from aliabs.peaks (0.80, 0.80, 22.30 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QD2 LEU 72 + QD2 LEU 72 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 87 87 - 100 QD2 LEU 126 + QD2 LEU 126 OK 85 85 - 100 QD2 LEU 95 + QD2 LEU 95 OK 66 66 - 100 QG1 VAL 80 + QG1 VAL 80 OK 62 62 - 100 Peak 2200 from aliabs.peaks (8.40, 0.80, 22.30 ppm; 4.09 A): 1 out of 12 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 3.8-4.0 6793=100, 6790/2196=74...(13) H GLU 75 - QD2 LEU 126 far 0 88 0 - 5.0-7.6 H GLU 75 - QD2 LEU 72 far 0 94 0 - 5.1-5.7 H TYR 117 - QG2 THR 74 far 0 100 0 - 5.9-9.4 H LEU 116 - QD1 LEU 79 far 0 53 0 - 6.1-7.9 H TYR 117 - QD1 LEU 79 far 0 87 0 - 6.2-8.1 H TYR 117 - QD2 LEU 126 far 0 87 0 - 6.6-12.8 H GLU 75 - QD1 LEU 79 far 0 87 0 - 7.5-9.6 H GLU 75 - QD2 LEU 95 far 0 67 0 - 7.7-10.4 H LEU 116 - QG2 THR 74 far 0 68 0 - 7.8-9.2 H LEU 116 - QD2 LEU 95 far 0 38 0 - 8.6-10.9 H LEU 116 - QD2 LEU 126 far 0 53 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 2201 from aliabs.peaks (8.40, 3.98, 59.14 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 117 - HA LYS 114 far 0 36 0 - 5.1-7.9 Violated in 0 structures by 0.00 A. Peak 2202 from aliabs.peaks (3.98, 3.98, 59.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 HA LYS 48 + HA LYS 48 OK 55 55 - 100 HA LYS 114 + HA LYS 114 OK 26 26 - 100 Peak 2203 from aliabs.peaks (2.13, 3.98, 59.14 ppm; 3.04 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 PRO 118 - HA LYS 114 far 0 24 0 - 6.0-9.1 HG3 PRO 118 - HA LYS 114 far 0 30 0 - 6.1-8.8 HB VAL 73 - HA GLU 75 far 0 98 0 - 7.4-7.5 HB VAL 53 - HA LYS 114 far 0 37 0 - 7.4-10.0 HG2 GLN 111 - HA LYS 114 far 0 36 0 - 7.5-9.3 HG2 GLU 81 - HA GLU 75 far 0 76 0 - 7.7-10.5 HG3 PRO 118 - HA LYS 48 far 0 58 0 - 9.3-10.8 HG2 PRO 118 - HA LYS 48 far 0 47 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2204 from aliabs.peaks (1.98, 3.98, 59.14 ppm; 3.03 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 GLN 111 - HA LYS 114 far 0 29 0 - 7.1-7.9 HG3 PRO 52 - HA LYS 48 far 0 47 0 - 7.3-8.6 HB3 MET 11 - HA LYS 48 far 0 58 0 - 8.1-39.4 HB3 ARG 124 - HA GLU 75 far 0 92 0 - 8.4-10.4 HB3 GLU 90 - HA GLU 75 far 0 68 0 - 8.5-10.3 QE MET 11 - HA LYS 48 far 0 55 0 - 9.5-33.3 HG3 PRO 52 - HA LYS 114 far 0 24 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2205 from aliabs.peaks (2.20, 3.98, 59.14 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.4-3.6 2225=100, 1.8/2232=79...(19) HB2 MET 113 - HA LYS 114 poor 13 33 40 - 3.8-5.6 HB2 MET 46 - HA LYS 114 far 0 34 0 - 6.3-9.1 HB3 PRO 57 - HA LYS 114 far 0 33 0 - 7.1-10.2 HB2 MET 46 - HA LYS 48 far 0 65 0 - 7.4-8.5 Violated in 20 structures by 0.10 A. Peak 2206 from aliabs.peaks (2.29, 3.98, 59.14 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 3.9-4.0 2232=100, 1.8/2225=78...(20) HB3 MET 113 - HA LYS 114 poor 7 27 25 - 3.8-5.4 HG3 GLU 81 - HA GLU 75 far 0 100 0 - 8.3-10.5 HG3 GLU 120 - HA GLU 75 far 0 100 0 - 8.6-12.2 HG2 GLU 120 - HA GLU 75 far 0 99 0 - 8.7-12.4 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.4-12.3 Violated in 20 structures by 0.62 A. Peak 2208 from aliabs.peaks (3.87, 2.13, 28.78 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 GLU 75 OK 100 100 100 100 2.2-4.3 2113=86, 2216/1.8=82...(19) HD2 PRO 118 + HG3 PRO 118 OK 69 69 100 100 2.3-2.7 2.3=100 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 2209 from aliabs.peaks (8.40, 2.13, 28.78 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.1-3.6 3.9=100 H TYR 117 - HG3 PRO 118 lone 8 76 100 11 3.5-4.5 10478/10689=11 H LEU 116 - HG3 PRO 118 far 0 44 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 2210 from aliabs.peaks (3.98, 2.13, 28.78 ppm; 3.03 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.7 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 58 0 - 6.1-8.8 HA MET 113 - HG3 PRO 118 far 0 61 0 - 6.3-8.1 HA3 GLY 94 - HB2 GLU 75 far 0 76 0 - 7.3-9.6 HA LEU 69 - HB2 GLU 75 far 0 65 0 - 7.6-9.7 HA LYS 48 - HG3 PRO 118 far 0 61 0 - 9.3-10.8 HB3 SER 127 - HG3 PRO 118 far 0 64 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2211 from aliabs.peaks (2.13, 2.13, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG3 PRO 118 + HG3 PRO 118 OK 64 64 - 100 Peak 2212 from aliabs.peaks (1.98, 2.13, 28.78 ppm; 2.64 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 122 - HG3 PRO 118 far 0 42 0 - 5.0-7.0 HB3 GLU 90 - HB2 GLU 75 far 0 68 0 - 7.2-8.7 QE MET 113 - HG3 PRO 118 far 0 44 0 - 7.9-10.1 HB3 ARG 124 - HB2 GLU 75 far 0 92 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2213 from aliabs.peaks (2.20, 2.13, 28.78 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 46 + HG3 PRO 118 OK 30 71 80 52 3.6-5.6 1084/10689=15, ~11504=13...(12) HB2 MET 113 - HG3 PRO 118 far 0 69 0 - 7.4-10.1 HG2 PRO 129 - HG3 PRO 118 far 0 42 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 2214 from aliabs.peaks (2.29, 2.13, 28.78 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 120 - HG3 PRO 118 far 0 74 0 - 6.3-10.6 HB3 MET 113 - HG3 PRO 118 far 0 59 0 - 7.1-9.2 HG3 GLU 120 - HG3 PRO 118 far 0 76 0 - 7.7-10.8 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 8.4-11.1 HG2 GLU 120 - HB2 GLU 75 far 0 99 0 - 8.9-13.2 HG3 GLU 81 - HB2 GLU 75 far 0 100 0 - 9.0-12.0 HG3 GLU 120 - HB2 GLU 75 far 0 100 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 2216 from aliabs.peaks (3.87, 1.98, 28.78 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 2.4-4.2 2114=92, 2113/1.8=69...(18) HA MET 68 - HB3 GLU 75 far 0 99 0 - 7.6-9.3 Violated in 5 structures by 0.06 A. Peak 2217 from aliabs.peaks (8.40, 1.98, 28.78 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2218 from aliabs.peaks (3.98, 1.98, 28.78 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-2.7 3.0=100 HA LEU 69 - HB3 GLU 75 far 0 65 0 - 7.9-10.0 HA3 GLY 94 - HB3 GLU 75 far 0 76 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2219 from aliabs.peaks (2.13, 1.98, 28.78 ppm; 2.61 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HB3 GLU 75 far 0 98 0 - 6.3-8.1 HG2 GLU 81 - HB3 GLU 75 far 0 76 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 2220 from aliabs.peaks (1.98, 1.98, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 2221 from aliabs.peaks (2.20, 1.98, 28.78 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2222 from aliabs.peaks (2.29, 1.98, 28.78 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 8.2-11.4 HG2 GLU 120 - HB3 GLU 75 far 0 99 0 - 9.2-14.3 HG3 GLU 81 - HB3 GLU 75 far 0 100 0 - 9.7-12.3 HG3 GLU 120 - HB3 GLU 75 far 0 100 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 2224 from aliabs.peaks (8.40, 2.20, 36.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.4-3.9 6797=100, 2231/1.8=97...(19) Violated in 0 structures by 0.00 A. Peak 2225 from aliabs.peaks (3.98, 2.20, 36.56 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.4-3.6 2205=79, 2232/1.8=69...(19) HA3 GLY 94 - HG2 GLU 75 far 0 76 0 - 7.8-9.5 HA LEU 69 - HG2 GLU 75 far 0 65 0 - 8.7-9.5 Violated in 20 structures by 0.36 A. Peak 2226 from aliabs.peaks (2.13, 2.20, 36.56 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLN 25 - HG2 GLU 28 far 0 21 0 - 5.1-8.6 HG LEU 29 - HG2 GLU 28 far 0 24 0 - 5.8-8.2 HB3 LYS 36 - HG2 GLU 28 far 0 22 0 - 6.9-9.7 HG2 GLU 81 - HG2 GLU 75 far 0 76 0 - 7.1-10.5 HB VAL 73 - HG2 GLU 75 far 0 98 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 2227 from aliabs.peaks (1.98, 2.20, 36.56 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.5-3.0 2221=97, 2222/1.8=66...(21) HB3 GLU 90 - HG2 GLU 75 far 0 68 0 - 5.3-7.0 Violated in 4 structures by 0.01 A. Peak 2228 from aliabs.peaks (2.20, 2.20, 36.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 33 33 - 100 Peak 2229 from aliabs.peaks (2.29, 2.20, 36.56 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HG2 GLU 75 far 0 90 0 - 6.0-9.1 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 2231 from aliabs.peaks (8.40, 2.29, 36.56 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.5-3.1 6798=100, 2224/1.8=97...(24) H TYR 117 - HG2 GLU 120 poor 6 86 30 25 3.9-8.3 3.9/11114=24 H TYR 117 - HG3 GLU 120 far 0 90 0 - 5.6-8.5 H GLU 75 - HG2 GLU 120 far 0 86 0 - 7.0-11.1 H GLU 75 - HG3 GLU 120 far 0 91 0 - 7.2-10.9 H LEU 116 - HG2 GLU 120 far 0 52 0 - 7.2-11.6 H LEU 116 - HG3 GLU 120 far 0 56 0 - 8.2-11.3 H GLU 75 - HG2 GLU 90 far 0 39 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2232 from aliabs.peaks (3.98, 2.29, 36.56 ppm; 3.11 A): 1 out of 20 assignments used, quality = 0.95: * HA GLU 75 + HG3 GLU 75 OK 95 100 95 100 3.9-4.0 2206=83, 2225/1.8=71...(20) HB3 SER 127 - HG3 GLU 120 far 12 79 15 - 3.2-9.2 HB3 SER 127 - HG2 GLU 131 far 9 58 15 - 3.4-8.4 HB3 SER 127 - HG2 GLU 120 far 0 74 0 - 4.2-9.2 HB2 SER 138 - HG3 GLU 142 far 0 63 0 - 4.6-8.7 HA3 GLY 143 - HG3 GLU 142 far 0 58 0 - 5.5-7.0 HA MET 113 - HG2 GLU 120 far 0 71 0 - 5.7-10.2 HB3 SER 138 - HG3 GLU 142 far 0 61 0 - 6.0-10.1 HA MET 113 - HG3 GLU 120 far 0 75 0 - 6.0-10.2 HA3 GLY 94 - HG3 GLU 75 far 0 76 0 - 6.3-8.1 HA LEU 69 - HG3 GLU 75 far 0 65 0 - 7.1-7.8 HA3 GLY 94 - HG2 GLU 90 far 0 24 0 - 7.7-8.9 HB3 SER 138 - HG2 GLU 131 far 0 55 0 - 8.3-11.2 HA GLU 75 - HG3 GLU 120 far 0 91 0 - 8.6-12.2 HA LEU 69 - HG2 GLU 120 far 0 50 0 - 8.6-13.1 HA GLU 75 - HG2 GLU 120 far 0 86 0 - 8.7-12.4 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.4-12.3 HB2 SER 138 - HG2 GLU 131 far 0 56 0 - 9.5-12.5 HA LEU 69 - HG3 GLU 120 far 0 54 0 - 9.5-12.9 HA PHE 106 - HG3 GLU 142 far 0 44 0 - 9.9-14.3 Violated in 20 structures by 0.82 A. Peak 2233 from aliabs.peaks (2.13, 2.29, 36.56 ppm; 3.00 A): 1 out of 18 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 73 - HG2 GLU 120 far 0 82 0 - 4.9-9.0 HB VAL 73 - HG3 GLU 75 far 0 98 0 - 5.7-6.5 HB VAL 73 - HG3 GLU 120 far 0 86 0 - 5.9-8.9 HG3 PRO 118 - HG2 GLU 120 far 0 74 0 - 6.3-10.6 HG2 PRO 118 - HG2 GLU 120 far 0 61 0 - 6.8-10.4 HB3 GLN 133 - HG2 GLU 131 far 0 59 0 - 7.0-8.8 HG2 PRO 118 - HG3 GLU 120 far 0 65 0 - 7.1-10.6 HG3 PRO 118 - HG3 GLU 120 far 0 79 0 - 7.7-10.8 HG2 GLU 81 - HG3 GLU 75 far 0 76 0 - 7.8-11.2 HG2 GLU 81 - HG2 GLU 131 far 0 45 0 - 7.8-12.7 HB2 GLN 133 - HG2 GLU 131 far 0 60 0 - 7.9-9.6 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.4-11.1 HG2 GLU 81 - HG3 GLU 120 far 0 63 0 - 8.6-11.8 HB2 GLU 75 - HG2 GLU 120 far 0 86 0 - 8.9-13.2 HG2 GLU 81 - HG2 GLU 90 far 0 24 0 - 9.0-12.7 HB2 GLU 75 - HG3 GLU 120 far 0 91 0 - 9.1-12.9 HG2 GLU 81 - HG2 GLU 120 far 0 59 0 - 9.4-12.7 Violated in 1 structures by 0.00 A. Peak 2234 from aliabs.peaks (1.98, 2.29, 36.56 ppm; 3.30 A): 4 out of 14 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 74 74 100 100 2.3-2.9 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 22 79 60 47 2.0-6.1 9495/9494=22, 4854=11...(8) HB3 GLU 90 + HG2 GLU 90 OK 21 21 100 100 2.2-3.0 3.0=100 HB3 ARG 124 - HG2 GLU 120 poor 9 74 30 38 2.9-6.6 9495/9494=15, 4854/1.8=8...(8) HB3 GLU 90 - HG3 GLU 75 far 0 68 0 - 4.8-6.9 QE MET 113 - HG2 GLU 120 far 0 52 0 - 5.7-10.9 HB3 GLU 122 - HG2 GLU 120 far 0 50 0 - 6.0-8.3 HB3 GLU 122 - HG3 GLU 120 far 0 54 0 - 6.3-8.0 QE MET 113 - HG3 GLU 120 far 0 56 0 - 7.2-11.5 QE MET 113 - HG2 GLU 131 far 0 39 0 - 7.8-11.8 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.2-11.4 HB3 GLU 75 - HG2 GLU 120 far 0 86 0 - 9.2-14.3 HB3 GLU 75 - HG3 GLU 120 far 0 91 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 2235 from aliabs.peaks (2.20, 2.29, 36.56 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 5.8-12.3 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 6.0-9.1 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 6.7-9.7 HG2 PRO 129 - HG3 GLU 120 far 0 54 0 - 7.3-12.6 HB2 MET 113 - HG3 GLU 120 far 0 84 0 - 7.5-12.8 HG2 PRO 129 - HG2 GLU 120 far 0 50 0 - 7.6-12.2 HB3 LYS 86 - HG3 GLU 142 far 0 61 0 - 8.6-13.0 HG2 PRO 129 - HG2 GLU 131 far 0 38 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2236 from aliabs.peaks (2.29, 2.29, 36.56 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 91 91 - 100 HG2 GLU 120 + HG2 GLU 120 OK 84 84 - 100 HG3 GLU 142 + HG3 GLU 142 OK 64 64 - 100 HG2 GLU 131 + HG2 GLU 131 OK 58 58 - 100 HG2 GLU 90 + HG2 GLU 90 OK 31 31 - 100 Peak 2238 from aliabs.peaks (6.82, 4.16, 54.47 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + HA LYS 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2239 from aliabs.peaks (4.16, 4.16, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HA LYS 76 OK 100 100 - 100 Peak 2240 from aliabs.peaks (1.48, 4.16, 54.47 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 HG LEU 126 - HA LYS 76 far 0 95 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 2241 from aliabs.peaks (1.86, 4.16, 54.47 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LYS 85 - HA LYS 76 far 0 99 0 - 6.9-8.9 HB3 LEU 126 - HA LYS 76 far 0 100 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 2242 from aliabs.peaks (1.17, 4.16, 54.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-3.4 2274=100, 1.8/2285=79...(25) HB2 LEU 72 - HA LYS 76 far 0 90 0 - 6.1-7.4 QD1 LEU 69 - HA LYS 76 far 0 93 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2243 from aliabs.peaks (1.53, 4.16, 54.47 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.3-3.9 2285=81, 1.8/2242=69...(25) HD2 LYS 76 + HA LYS 76 OK 97 97 100 100 1.8-4.3 2296=95, 1.8/2245=71...(31) HG3 LYS 85 - HA LYS 76 far 0 100 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 2244 from aliabs.peaks (1.54, 4.16, 54.47 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 76 + HA LYS 76 OK 100 100 100 100 1.8-4.3 2296=100, 1.8/2245=71...(31) HG3 LYS 76 + HA LYS 76 OK 97 97 100 100 3.3-3.9 2285=76, 1.8/2242=69...(25) HD2 LYS 85 - HA LYS 76 far 0 78 0 - 4.9-8.9 HG3 LYS 85 - HA LYS 76 far 0 92 0 - 6.1-7.8 HB2 LEU 126 - HA LYS 76 far 0 73 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 2245 from aliabs.peaks (1.36, 4.16, 54.47 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.4-4.0 2307=100, 1.8/2296=81...(27) HG2 LYS 85 - HA LYS 76 far 0 71 0 - 7.3-9.0 Violated in 7 structures by 0.06 A. Peak 2246 from aliabs.peaks (2.75, 4.16, 54.47 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-5.5 3.0/2296=94, 3.0/2245=91...(29) * HE2 LYS 76 + HA LYS 76 OK 95 100 95 100 3.7-6.0 3.0/2296=94, 3.0/2245=91...(29) Violated in 1 structures by 0.01 A. Peak 2247 from aliabs.peaks (2.76, 4.16, 54.47 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-5.5 3.0/2296=94, 3.0/2245=91...(29) HE2 LYS 76 + HA LYS 76 OK 95 100 95 100 3.7-6.0 3.0/2296=94, 3.0/2245=91...(29) Violated in 1 structures by 0.01 A. Peak 2248 from aliabs.peaks (7.36, 4.16, 54.47 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA LYS 76 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from aliabs.peaks (3.20, 1.48, 31.66 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HB2 LYS 76 OK 100 100 100 100 4.8-5.5 2164=100, 6802/6812=91...(16) Violated in 0 structures by 0.00 A. Peak 2251 from aliabs.peaks (4.16, 1.48, 31.66 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 2252 from aliabs.peaks (1.48, 1.48, 31.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HB2 LYS 76 OK 100 100 - 100 Peak 2253 from aliabs.peaks (1.86, 1.48, 31.66 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB2 LYS 76 far 10 99 10 - 4.7-7.1 HB3 LEU 126 - HB2 LYS 76 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2254 from aliabs.peaks (1.17, 1.48, 31.66 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 72 - HB2 LYS 76 far 0 90 0 - 5.9-6.9 QD1 LEU 69 - HB2 LYS 76 far 0 93 0 - 8.9-9.9 QG2 THR 92 - HB2 LYS 76 far 0 99 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2255 from aliabs.peaks (1.53, 1.48, 31.66 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 97 97 100 100 2.1-3.4 3.5=100 HG3 LYS 85 - HB2 LYS 76 poor 20 100 20 - 3.9-5.9 QB ALA 135 - HB2 LYS 76 far 0 100 0 - 9.5-10.3 HB3 LEU 79 - HB2 LYS 76 far 0 90 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2256 from aliabs.peaks (1.54, 1.48, 31.66 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.1-3.4 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 97 97 100 100 2.2-2.7 3.0=100 HG3 LYS 85 - HB2 LYS 76 poor 18 92 20 - 3.9-5.9 HD2 LYS 85 - HB2 LYS 76 poor 16 78 20 - 2.9-7.6 HB2 LEU 126 - HB2 LYS 76 far 0 73 0 - 8.9-11.4 QB ALA 135 - HB2 LYS 76 far 0 99 0 - 9.5-10.3 HB3 LEU 79 - HB2 LYS 76 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2257 from aliabs.peaks (1.36, 1.48, 31.66 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.1-4.0 3.5=100 HG2 LYS 85 - HB2 LYS 76 far 11 71 15 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 2258 from aliabs.peaks (2.75, 1.48, 31.66 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-5.2 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-4.4 5.1=100 Violated in 0 structures by 0.00 A. Peak 2259 from aliabs.peaks (2.76, 1.48, 31.66 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-4.4 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-5.2 5.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from aliabs.peaks (3.20, 1.86, 31.66 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.2-4.1 2164/1.8=100...(18) HG3 MET 46 + HB3 LYS 48 OK 39 57 95 71 6.2-8.1 8197/4.3=30...(7) HA LEU 39 - HB2 LYS 36 poor 19 48 40 - 7.5-8.5 HG3 MET 46 - HB2 LYS 48 far 7 75 10 - 7.6-9.5 HA VAL 73 - HB3 LYS 85 far 0 91 0 - 8.2-10.9 HD3 ARG 124 - HB3 LYS 76 far 0 78 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 2263 from aliabs.peaks (4.16, 1.86, 31.66 ppm; 4.30 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 SER 44 - HB3 LYS 48 far 10 66 15 - 4.4-6.3 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 5.6-7.5 HB3 SER 44 - HB2 LYS 48 far 0 85 0 - 5.9-7.9 HA LYS 76 - HB3 LYS 85 far 0 91 0 - 6.9-8.9 HB2 SER 44 - HB2 LYS 48 far 0 84 0 - 7.2-9.2 HA PHE 38 - HB2 LYS 36 far 0 42 0 - 7.8-8.3 HA LEU 126 - HB3 LYS 76 far 0 99 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2264 from aliabs.peaks (1.48, 1.86, 31.66 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 86 - HB3 LYS 85 far 0 83 0 - 4.4-6.3 HB2 LYS 76 - HB3 LYS 85 far 0 91 0 - 4.7-7.1 HG LEU 126 - HB3 LYS 76 far 0 95 0 - 7.0-10.6 HB3 LEU 29 - HB2 LYS 36 far 0 46 0 - 8.0-12.0 HG3 LYS 86 - HB3 LYS 76 far 0 96 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2265 from aliabs.peaks (1.86, 1.86, 31.66 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HB3 LYS 76 OK 100 100 - 100 HB3 LYS 85 + HB3 LYS 85 OK 88 88 - 100 HB2 LYS 48 + HB2 LYS 48 OK 80 80 - 100 HB3 LYS 48 + HB3 LYS 48 OK 54 54 - 100 HB2 LYS 93 + HB2 LYS 93 OK 41 41 - 100 HB2 LYS 36 + HB2 LYS 36 OK 39 39 - 100 Peak 2266 from aliabs.peaks (1.17, 1.86, 31.66 ppm; 4.19 A): 1 out of 12 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LEU 72 - HB3 LYS 76 far 9 90 10 - 5.1-6.5 QG2 THR 92 - HB2 LYS 93 far 0 49 0 - 6.0-6.6 HG2 LYS 76 - HB3 LYS 85 far 0 91 0 - 7.0-9.9 HB2 LEU 72 - HB2 LYS 93 far 0 41 0 - 7.0-9.0 QD1 LEU 69 - HB2 LYS 93 far 0 43 0 - 7.6-8.7 QD1 LEU 69 - HB3 LYS 76 far 0 93 0 - 8.0-9.0 HG2 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.9-11.9 QG2 THR 92 - HB3 LYS 76 far 0 99 0 - 8.9-10.4 QG2 THR 92 - HB3 LYS 85 far 0 87 0 - 9.5-12.3 HB2 LEU 72 - HB3 LYS 85 far 0 77 0 - 9.5-12.6 HB3 LEU 108 - HB3 LYS 76 far 0 68 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2267 from aliabs.peaks (1.53, 1.86, 31.66 ppm; 3.95 A): 4 out of 14 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 97 97 100 100 2.0-3.9 3.5=100 HG3 LYS 85 + HB3 LYS 85 OK 90 90 100 100 2.2-3.0 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 49 49 100 100 2.5-3.0 2.9=100 HG3 LYS 85 - HB3 LYS 76 far 5 100 5 - 4.4-6.2 HG3 LYS 76 - HB3 LYS 85 far 0 91 0 - 5.4-8.6 HD2 LYS 76 - HB3 LYS 85 far 0 84 0 - 6.8-9.7 HG2 LYS 34 - HB2 LYS 36 far 0 27 0 - 7.0-10.1 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 7.7-8.6 HB3 LEU 79 - HB3 LYS 76 far 0 90 0 - 8.0-9.5 HG3 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.4-11.3 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 8.8-9.8 HD2 LYS 76 - HB2 LYS 93 far 0 46 0 - 8.9-11.6 HB2 LEU 29 - HB2 LYS 36 far 0 48 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2268 from aliabs.peaks (1.54, 1.86, 31.66 ppm; 3.99 A): 5 out of 16 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.0-3.9 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 97 97 100 100 2.2-2.8 3.0=100 HG3 LYS 85 + HB3 LYS 85 OK 79 79 100 100 2.2-3.0 3.0=100 HD2 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.1-4.0 3.6=100 HG2 LYS 93 + HB2 LYS 93 OK 51 51 100 100 2.5-3.0 2.9=100 HG3 LYS 85 - HB3 LYS 76 far 5 92 5 - 4.4-6.2 HD2 LYS 85 - HB3 LYS 76 far 4 78 5 - 3.8-8.5 HG3 LYS 76 - HB3 LYS 85 far 0 84 0 - 5.4-8.6 HD2 LYS 76 - HB3 LYS 85 far 0 91 0 - 6.8-9.7 HB2 LEU 126 - HB3 LYS 76 far 0 73 0 - 7.7-10.1 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 7.7-8.6 HB3 LEU 79 - HB3 LYS 76 far 0 100 0 - 8.0-9.5 HG3 LYS 76 - HB2 LYS 93 far 0 46 0 - 8.4-11.3 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 8.8-9.8 HD2 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.9-11.6 HB2 LEU 29 - HB2 LYS 36 far 0 45 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2269 from aliabs.peaks (1.36, 1.86, 31.66 ppm; 4.95 A): 3 out of 9 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.0-4.2 3.5=100 HG2 LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.6-3.0 3.0=100 HB3 ARG 49 + HB2 LYS 48 OK 33 84 40 97 5.4-7.1 6465/4.3=73...(23) HB3 LEU 39 - HB2 LYS 36 poor 18 39 45 - 4.9-7.7 HG2 LYS 85 - HB3 LYS 76 far 11 71 15 - 5.4-7.8 HD3 LYS 76 - HB3 LYS 85 far 5 91 5 - 5.8-10.1 HB3 ARG 49 - HB3 LYS 48 far 3 66 5 - 5.8-7.3 HD3 LYS 76 - HB2 LYS 93 far 0 51 0 - 7.4-11.7 QB ALA 60 - HB2 LYS 93 far 0 35 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2270 from aliabs.peaks (2.75, 1.86, 31.66 ppm; 6.80 A): 4 out of 13 assignments used, quality = 1.00: * HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 4.2-5.3 5.1=100 HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.6-5.1 5.1=100 HB3 ASP 40 + HB2 LYS 36 OK 48 48 100 99 4.7-6.2 ~10283=96, 11185/4.5=41...(9) HE3 LYS 76 + HB3 LYS 85 OK 30 89 40 84 5.7-9.0 8864/3.0=46...(7) HE2 LYS 76 - HB3 LYS 85 poor 18 91 20 - 6.4-10.2 HE3 LYS 76 - HB2 LYS 93 poor 18 50 35 - 6.3-10.1 HB2 ASN 96 - HB2 LYS 93 poor 9 45 20 - 7.1-9.6 HE2 LYS 76 - HB2 LYS 93 lone 4 51 60 15 6.8-9.4 11059/11056=9, 2320=3 HB2 PHE 38 - HB2 LYS 36 far 4 45 10 - 7.5-9.3 HB2 ASP 41 - HB2 LYS 36 far 0 39 0 - 7.9-10.0 HB3 PHE 43 - HB3 LYS 48 far 0 61 0 - 7.9-9.7 HB2 ASP 41 - HB3 LYS 48 far 0 54 0 - 9.1-11.5 HB3 PHE 43 - HB2 LYS 48 far 0 79 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2271 from aliabs.peaks (2.76, 1.86, 31.66 ppm; 6.80 A): 4 out of 13 assignments used, quality = 1.00: * HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.6-5.1 5.1=100 HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 4.2-5.3 5.1=100 HB3 ASP 40 + HB2 LYS 36 OK 46 46 100 99 4.7-6.2 ~10283=96, 11185/4.5=40...(9) HE3 LYS 76 + HB3 LYS 85 OK 31 91 40 84 5.7-9.0 8864/3.0=45...(7) HE3 LYS 76 - HB2 LYS 93 poor 18 51 35 - 6.3-10.1 HE2 LYS 76 - HB3 LYS 85 poor 18 89 20 - 6.4-10.2 HB2 ASN 96 - HB2 LYS 93 poor 8 40 20 - 7.1-9.6 HB2 PHE 38 - HB2 LYS 36 far 5 48 10 - 7.5-9.3 HE2 LYS 76 - HB2 LYS 93 lone 4 50 60 15 6.8-9.4 11059/11056=9, 2320=3 HB2 ASP 41 - HB2 LYS 36 far 0 44 0 - 7.9-10.0 HB3 PHE 43 - HB3 LYS 48 far 0 54 0 - 7.9-9.7 HB2 ASP 41 - HB3 LYS 48 far 0 61 0 - 9.1-11.5 HB3 PHE 43 - HB2 LYS 48 far 0 71 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2274 from aliabs.peaks (4.16, 1.17, 24.61 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-3.4 2242=100, 2285/1.8=80...(25) Violated in 0 structures by 0.00 A. Peak 2275 from aliabs.peaks (1.48, 1.17, 24.61 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 126 - HG2 LYS 76 far 0 95 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 2276 from aliabs.peaks (1.86, 1.17, 24.61 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 LYS 85 - HG2 LYS 76 far 0 99 0 - 7.0-9.9 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.2-11.0 HB3 LEU 126 - HG2 LYS 76 far 0 100 0 - 8.6-11.1 HB2 LYS 93 - HG2 LYS 76 far 0 90 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 2277 from aliabs.peaks (1.17, 1.17, 24.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 76 + HG2 LYS 76 OK 100 100 - 100 Peak 2278 from aliabs.peaks (1.53, 1.17, 24.61 ppm; 2.92 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 96 97 100 100 2.3-3.0 3.0=95, 2296/2242=32...(31) HG3 LYS 85 - HG2 LYS 76 far 0 100 0 - 6.4-8.4 HB3 LEU 79 - HG2 LYS 76 far 0 90 0 - 8.8-12.3 HG2 LYS 93 - HG2 LYS 76 far 0 99 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2279 from aliabs.peaks (1.54, 1.17, 24.61 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 76 + HG2 LYS 76 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 LYS 85 - HG2 LYS 76 far 0 78 0 - 5.6-10.6 HG3 LYS 85 - HG2 LYS 76 far 0 92 0 - 6.4-8.4 HB3 LEU 79 - HG2 LYS 76 far 0 100 0 - 8.8-12.3 HB2 LEU 126 - HG2 LYS 76 far 0 73 0 - 9.0-11.2 HG2 LYS 93 - HG2 LYS 76 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2280 from aliabs.peaks (1.36, 1.17, 24.61 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 - HG2 LYS 76 far 0 71 0 - 7.3-10.1 HB2 LEU 69 - HG2 LYS 76 far 0 76 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2281 from aliabs.peaks (2.75, 1.17, 24.61 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.5-4.1 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2282 from aliabs.peaks (2.76, 1.17, 24.61 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.9-3.9 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.5-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 2285 from aliabs.peaks (4.16, 1.53, 24.61 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.3-3.9 2242/1.8=79, 4.1=78...(25) Violated in 17 structures by 0.08 A. Peak 2286 from aliabs.peaks (1.48, 1.53, 24.61 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HG13 ILE 101 - HG2 LYS 93 far 0 83 0 - 8.5-14.5 HG LEU 126 - HG3 LYS 76 far 0 95 0 - 8.7-12.9 HG3 LYS 86 - HG3 LYS 76 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2287 from aliabs.peaks (1.86, 1.53, 24.61 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 85 85 100 100 2.5-3.0 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 99 0 - 5.4-8.6 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.2-10.8 HB2 LYS 93 - HG3 LYS 76 far 0 90 0 - 8.4-11.3 HB3 LEU 126 - HG3 LYS 76 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2288 from aliabs.peaks (1.17, 1.53, 24.61 ppm; 3.24 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 72 + HG3 LYS 76 OK 38 90 60 70 3.7-5.2 8537/8661=18, ~2106=12...(18) QG2 THR 92 - HG2 LYS 93 far 0 94 0 - 6.3-7.0 HB2 LEU 72 - HG2 LYS 93 far 0 85 0 - 7.0-10.3 QD1 LEU 69 - HG3 LYS 76 far 0 93 0 - 7.1-9.0 QG2 THR 92 - HG3 LYS 76 far 0 99 0 - 7.4-9.5 QD1 LEU 69 - HG2 LYS 93 far 0 88 0 - 7.9-9.9 HB3 LEU 108 - HG3 LYS 76 far 0 68 0 - 9.1-12.1 HG2 LYS 76 - HG2 LYS 93 far 0 97 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2289 from aliabs.peaks (1.53, 1.53, 24.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Peak 2290 from aliabs.peaks (1.54, 1.53, 24.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 76 + HG3 LYS 76 OK 97 97 - 100 HG2 LYS 93 + HG2 LYS 93 OK 96 96 - 100 Reference assignment not found: HD2 LYS 76 - HG3 LYS 76 Peak 2291 from aliabs.peaks (1.36, 1.53, 24.61 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 85 - HG3 LYS 76 far 0 71 0 - 6.0-9.1 QB ALA 60 - HG2 LYS 93 far 0 75 0 - 8.4-12.3 HD3 LYS 76 - HG2 LYS 93 far 0 97 0 - 9.0-12.8 HB2 LEU 69 - HG3 LYS 76 far 0 76 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2292 from aliabs.peaks (2.75, 1.53, 24.61 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.9-3.4 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 90 0 - 6.2-9.7 HE2 LYS 76 - HG2 LYS 93 far 0 97 0 - 7.5-11.0 HE3 LYS 76 - HG2 LYS 93 far 0 96 0 - 7.6-12.6 Violated in 0 structures by 0.00 A. Peak 2293 from aliabs.peaks (2.76, 1.53, 24.61 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.9-3.4 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 83 0 - 6.2-9.7 HE2 LYS 76 - HG2 LYS 93 far 0 96 0 - 7.5-11.0 HE3 LYS 76 - HG2 LYS 93 far 0 97 0 - 7.6-12.6 Violated in 0 structures by 0.00 A. Peak 2296 from aliabs.peaks (4.16, 1.54, 27.63 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.8-4.3 2245/1.8=69, 2242/3.0=50...(31) Violated in 1 structures by 0.04 A. Peak 2297 from aliabs.peaks (1.48, 1.54, 27.63 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.1-3.4 3.5=100 HG LEU 126 - HD2 LYS 76 far 0 95 0 - 9.6-13.7 HG3 LYS 86 - HD2 LYS 76 far 0 96 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2298 from aliabs.peaks (1.86, 1.54, 27.63 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.0-3.9 3.5=100 HB3 LYS 85 - HD2 LYS 76 far 0 99 0 - 6.8-9.7 HG LEU 69 - HD2 LYS 76 far 0 100 0 - 8.2-12.2 HB2 LYS 93 - HD2 LYS 76 far 0 90 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2299 from aliabs.peaks (1.17, 1.54, 27.63 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 72 - HD2 LYS 76 far 5 90 5 - 3.2-6.2 QD1 LEU 69 - HD2 LYS 76 far 0 93 0 - 7.0-9.8 QG2 THR 92 - HD2 LYS 76 far 0 99 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2300 from aliabs.peaks (1.53, 1.54, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HD2 LYS 76 + HD2 LYS 76 OK 97 97 - 100 Reference assignment not found: HG3 LYS 76 - HD2 LYS 76 Peak 2301 from aliabs.peaks (1.54, 1.54, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 Peak 2302 from aliabs.peaks (1.36, 1.54, 27.63 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 85 - HD2 LYS 76 far 0 71 0 - 7.5-10.4 HB2 LEU 69 - HD2 LYS 76 far 0 76 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2303 from aliabs.peaks (2.75, 1.54, 27.63 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2304 from aliabs.peaks (2.76, 1.54, 27.63 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2307 from aliabs.peaks (4.16, 1.36, 27.63 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.4-4.0 2245=100, 2296/1.8=80...(27) Violated in 9 structures by 0.06 A. Peak 2308 from aliabs.peaks (1.48, 1.36, 27.63 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.1-4.0 3.5=100 HG3 LYS 86 - HD3 LYS 76 far 0 96 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2309 from aliabs.peaks (1.86, 1.36, 27.63 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 3.0-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 0 99 0 - 5.8-10.1 HB2 LYS 93 - HD3 LYS 76 far 0 90 0 - 7.4-11.7 HG LEU 69 - HD3 LYS 76 far 0 100 0 - 8.9-11.7 Violated in 14 structures by 0.17 A. Peak 2310 from aliabs.peaks (1.17, 1.36, 27.63 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 72 - HD3 LYS 76 poor 18 90 30 65 2.6-6.3 8979/8666=23...(17) QD1 LEU 69 - HD3 LYS 76 far 0 93 0 - 7.3-9.8 QG2 THR 92 - HD3 LYS 76 far 0 99 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2311 from aliabs.peaks (1.53, 1.36, 27.63 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=96, 2285/2245=30...(21) HD2 LYS 76 + HD3 LYS 76 OK 97 97 100 100 1.8-1.8 1.8=100 HG3 LYS 85 - HD3 LYS 76 far 0 100 0 - 5.8-9.2 HG2 LYS 93 - HD3 LYS 76 far 0 99 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2312 from aliabs.peaks (1.54, 1.36, 27.63 ppm; 2.61 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HD3 LYS 76 OK 91 97 100 94 2.4-3.0 3.0=68, 2285/2245=22...(20) HD2 LYS 85 - HD3 LYS 76 far 0 78 0 - 4.3-11.0 HG3 LYS 85 - HD3 LYS 76 far 0 92 0 - 5.8-9.2 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2313 from aliabs.peaks (1.36, 1.36, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 76 + HD3 LYS 76 OK 100 100 - 100 Peak 2314 from aliabs.peaks (2.75, 1.36, 27.63 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2315 from aliabs.peaks (2.76, 1.36, 27.63 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2318 from aliabs.peaks (4.16, 2.75, 41.80 ppm; 5.12 A): 4 out of 5 assignments used, quality = 1.00: * HA LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.7-6.0 2296/3.0=96, 2245/3.0=93...(29) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-5.5 2296/3.0=96, 2245/3.0=93...(29) HB2 SER 44 + HB2 ASP 41 OK 71 72 100 99 4.4-5.5 10730/3.8=46, 895/3.0=43...(18) HA PHE 38 + HB2 ASP 41 OK 59 64 100 92 3.8-4.7 6290/3.8=69, 796=42...(5) HB3 SER 44 - HB2 ASP 41 poor 15 73 20 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 2319 from aliabs.peaks (1.48, 2.75, 41.80 ppm; 4.03 A): 4 out of 7 assignments used, quality = 1.00: HB2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-4.4 5.1=50, ~2296=31...(41) * HB2 LYS 76 + HE2 LYS 76 OK 95 100 95 100 3.0-5.2 5.1=50, ~2296=31...(41) HD3 LYS 114 + HE2 LYS 114 OK 85 85 100 100 2.3-3.0 3.0=100 HB3 LYS 114 + HE2 LYS 114 OK 72 72 100 100 2.4-4.4 2.9/3784=69, 1.8/3811=66...(36) HB3 LYS 123 - HB2 ASP 41 far 0 44 0 - 8.2-12.1 HG3 LYS 86 - HE3 LYS 76 far 0 93 0 - 9.2-12.0 HG3 LYS 86 - HE2 LYS 76 far 0 96 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2320 from aliabs.peaks (1.86, 2.75, 41.80 ppm; 4.64 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.2-5.3 5.1=77, ~2296=43...(55) HB3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.6-5.1 5.1=77, ~2296=43...(55) HB3 LYS 85 - HE3 LYS 76 far 0 97 0 - 5.7-9.0 HB2 LYS 93 - HE3 LYS 76 far 0 87 0 - 6.3-10.1 HB3 LYS 85 - HE2 LYS 76 far 0 99 0 - 6.4-10.2 HB2 LYS 93 - HE2 LYS 76 far 0 90 0 - 6.8-9.4 HB2 LYS 36 - HB2 ASP 41 far 0 60 0 - 7.9-10.0 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 8.0-11.8 HG LEU 69 - HE3 LYS 76 far 0 99 0 - 9.0-12.1 HB3 LYS 48 - HB2 ASP 41 far 0 60 0 - 9.1-11.5 HG LEU 69 - HE2 LYS 114 far 0 97 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 2321 from aliabs.peaks (1.17, 2.75, 41.80 ppm; 4.07 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.5-4.1 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.9-3.9 3.9=100 HB2 LEU 72 + HE2 LYS 76 OK 34 90 55 68 2.2-6.0 3.1/8544=20...(11) HB2 LEU 72 + HE3 LYS 76 OK 27 87 45 68 3.4-6.5 3.1/8544=20...(11) QD1 LEU 69 - HE2 LYS 76 far 0 93 0 - 6.3-9.3 QG2 THR 92 - HE2 LYS 76 far 0 99 0 - 7.0-8.6 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 7.0-9.7 QD1 LEU 69 - HE3 LYS 76 far 0 91 0 - 7.3-9.9 HG12 ILE 56 - HE2 LYS 114 far 0 75 0 - 7.8-15.4 QD1 LEU 69 - HE2 LYS 114 far 0 88 0 - 8.1-12.5 HG LEU 64 - HE2 LYS 114 far 0 85 0 - 9.0-12.4 HB3 LEU 108 - HE2 LYS 114 far 0 63 0 - 9.0-13.9 HB3 LEU 108 - HE2 LYS 76 far 0 68 0 - 9.4-11.8 HB3 LEU 108 - HE3 LYS 76 far 0 65 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2322 from aliabs.peaks (1.53, 2.75, 41.80 ppm; 3.81 A): 4 out of 15 assignments used, quality = 1.00: * HG3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=91, 2312/3.0=39...(20) HG3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 1.9-3.4 3.9=91, 2312/3.0=39...(20) HD2 LYS 76 + HE2 LYS 76 OK 97 97 100 100 2.4-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 94 94 100 100 2.2-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 far 0 98 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 68 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 6.4-10.7 HG2 ARG 55 - HE2 LYS 114 far 0 63 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 100 0 - 6.8-10.4 HG2 ARG 109 - HE2 LYS 114 far 0 55 0 - 7.3-13.3 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 97 0 - 7.6-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 55 0 - 8.2-12.0 HB2 GLU 122 - HB2 ASP 41 far 0 72 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 85 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2323 from aliabs.peaks (1.54, 2.75, 41.80 ppm; 3.76 A): 4 out of 16 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 96 97 100 99 2.1-3.6 3.9=88, 2312/3.0=38...(19) HG3 LYS 76 + HE3 LYS 76 OK 94 94 100 100 1.9-3.4 3.9=88, 2312/3.0=38...(20) HD2 LYS 85 - HE3 LYS 76 far 0 75 0 - 5.3-9.9 HG3 LYS 85 - HE3 LYS 76 far 0 89 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 89 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 65 0 - 6.4-10.7 HD2 LYS 85 - HE2 LYS 76 far 0 78 0 - 6.4-10.4 HG2 ARG 55 - HE2 LYS 114 far 0 86 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 92 0 - 6.8-10.4 HG2 ARG 109 - HE2 LYS 114 far 0 81 0 - 7.3-13.3 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 98 0 - 7.6-12.6 HB2 GLU 122 - HB2 ASP 41 far 0 62 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 96 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2324 from aliabs.peaks (1.36, 2.75, 41.80 ppm; 3.53 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 85 - HE3 LYS 76 far 0 68 0 - 6.7-9.9 HB3 LEU 39 - HB2 ASP 41 far 0 60 0 - 6.9-8.6 HB2 ARG 109 - HE2 LYS 114 far 0 55 0 - 7.2-13.2 HG LEU 132 - HE2 LYS 114 far 0 83 0 - 8.0-13.6 HG2 LYS 85 - HE2 LYS 76 far 0 71 0 - 8.4-10.5 HB3 ARG 49 - HE2 LYS 114 far 0 96 0 - 8.8-16.1 HB2 LEU 69 - HE2 LYS 76 far 0 76 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2325 from aliabs.peaks (2.75, 2.75, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 98 98 - 100 HE2 LYS 114 + HE2 LYS 114 OK 95 95 - 100 HB2 ASP 41 + HB2 ASP 41 OK 60 60 - 100 Peak 2326 from aliabs.peaks (2.76, 2.75, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 67 67 - 100 Reference assignment not found: HE3 LYS 76 - HE2 LYS 76 Peak 2329 from aliabs.peaks (4.16, 2.76, 41.80 ppm; 4.78 A): 4 out of 5 assignments used, quality = 1.00: * HA LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-5.5 2296/3.0=91, 2245/3.0=88...(29) HA LYS 76 + HE2 LYS 76 OK 94 99 95 100 3.7-6.0 2296/3.0=91, 2245/3.0=88...(29) HB2 SER 44 + HB2 ASP 41 OK 86 88 100 98 4.4-5.5 10730/3.8=41, 896/3.0=40...(18) HA PHE 38 + HB2 ASP 41 OK 72 80 100 89 3.8-4.7 6290/3.8=62, 796=46...(5) HB3 SER 44 - HB2 ASP 41 far 4 89 5 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 2330 from aliabs.peaks (1.48, 2.76, 41.80 ppm; 4.10 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-4.4 5.1=53, ~2296=32...(41) HB2 LYS 76 + HE2 LYS 76 OK 94 99 95 100 3.0-5.2 5.1=53, ~2296=32...(41) HD3 LYS 114 + HE2 LYS 114 OK 90 90 100 100 2.3-3.0 3.0=100 HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 2.4-4.4 2.9/3784=72, 1.8/3811=71...(36) HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 8.2-12.1 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 9.2-12.0 HG3 LYS 86 - HE2 LYS 76 far 0 93 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2331 from aliabs.peaks (1.86, 2.76, 41.80 ppm; 4.62 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.6-5.1 5.1=76, ~2296=43...(55) HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.2-5.3 5.1=76, ~2296=43...(55) HB3 LYS 85 - HE3 LYS 76 far 0 99 0 - 5.7-9.0 HB2 LYS 93 - HE3 LYS 76 far 0 90 0 - 6.3-10.1 HB3 LYS 85 - HE2 LYS 76 far 0 97 0 - 6.4-10.2 HB2 LYS 93 - HE2 LYS 76 far 0 87 0 - 6.8-9.4 HB2 LYS 36 - HB2 ASP 41 far 0 76 0 - 7.9-10.0 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 8.0-11.8 HG LEU 69 - HE3 LYS 76 far 0 100 0 - 9.0-12.1 HB3 LYS 48 - HB2 ASP 41 far 0 76 0 - 9.1-11.5 HG LEU 69 - HE2 LYS 114 far 0 100 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 2332 from aliabs.peaks (1.17, 2.76, 41.80 ppm; 3.87 A): 3 out of 14 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.9-3.9 3.9=96, 2278/3.0=40...(37) HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.5-4.1 3.9=96, 2278/3.0=40...(36) HB2 LEU 72 + HE2 LYS 76 OK 28 87 50 64 2.2-6.0 3.1/8544=17...(11) HB2 LEU 72 - HE3 LYS 76 poor 17 90 30 64 3.4-6.5 8537/11720=17...(11) QD1 LEU 69 - HE2 LYS 76 far 0 91 0 - 6.3-9.3 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 7.0-8.6 QG2 THR 92 - HE3 LYS 76 far 0 99 0 - 7.0-9.7 QD1 LEU 69 - HE3 LYS 76 far 0 93 0 - 7.3-9.9 HG12 ILE 56 - HE2 LYS 114 far 0 80 0 - 7.8-15.4 QD1 LEU 69 - HE2 LYS 114 far 0 93 0 - 8.1-12.5 HG LEU 64 - HE2 LYS 114 far 0 90 0 - 9.0-12.4 HB3 LEU 108 - HE2 LYS 114 far 0 68 0 - 9.0-13.9 HB3 LEU 108 - HE2 LYS 76 far 0 65 0 - 9.4-11.8 HB3 LEU 108 - HE3 LYS 76 far 0 68 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2333 from aliabs.peaks (1.53, 2.76, 41.80 ppm; 3.67 A): 4 out of 15 assignments used, quality = 1.00: * HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 99 1.9-3.4 3.9=81, 2312/3.0=37...(20) HG3 LYS 76 + HE2 LYS 76 OK 98 99 100 99 2.1-3.6 3.9=81, 2312/3.0=37...(20) HD2 LYS 76 + HE3 LYS 76 OK 97 97 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 94 94 100 100 2.4-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 far 0 100 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 73 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.4-10.7 HG2 ARG 55 - HE2 LYS 114 far 0 68 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 98 0 - 6.8-10.4 HG2 ARG 109 - HE2 LYS 114 far 0 60 0 - 7.3-13.3 HG2 LYS 93 - HE2 LYS 76 far 0 97 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 7.6-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 70 0 - 8.2-12.0 HB2 GLU 122 - HB2 ASP 41 far 0 88 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 90 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2334 from aliabs.peaks (1.54, 2.76, 41.80 ppm; 3.63 A): 4 out of 16 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 96 97 100 99 1.9-3.4 3.9=78, 2312/3.0=36...(20) HG3 LYS 76 + HE2 LYS 76 OK 93 94 100 99 2.1-3.6 3.9=78, 2312/3.0=36...(19) HD2 LYS 85 - HE3 LYS 76 far 0 78 0 - 5.3-9.9 HG3 LYS 85 - HE3 LYS 76 far 0 92 0 - 5.3-9.6 HG3 ARG 55 - HE2 LYS 114 far 0 94 0 - 6.2-16.7 HG3 PRO 57 - HE2 LYS 114 far 0 70 0 - 6.4-10.7 HD2 LYS 85 - HE2 LYS 76 far 0 75 0 - 6.4-10.4 HG2 ARG 55 - HE2 LYS 114 far 0 91 0 - 6.5-16.9 HG3 LYS 85 - HE2 LYS 76 far 0 89 0 - 6.8-10.4 HG2 ARG 109 - HE2 LYS 114 far 0 86 0 - 7.3-13.3 HG2 LYS 93 - HE2 LYS 76 far 0 98 0 - 7.5-11.0 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 7.6-12.6 HB2 GLU 122 - HB2 ASP 41 far 0 77 0 - 8.8-13.8 HB3 LEU 79 - HE2 LYS 114 far 0 99 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2335 from aliabs.peaks (1.36, 2.76, 41.80 ppm; 3.41 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 85 - HE3 LYS 76 far 0 71 0 - 6.7-9.9 HB3 LEU 39 - HB2 ASP 41 far 0 76 0 - 6.9-8.6 HB2 ARG 109 - HE2 LYS 114 far 0 60 0 - 7.2-13.2 HG LEU 132 - HE2 LYS 114 far 0 88 0 - 8.0-13.6 HG2 LYS 85 - HE2 LYS 76 far 0 68 0 - 8.4-10.5 HB3 ARG 49 - HE2 LYS 114 far 0 100 0 - 8.8-16.1 HB2 LEU 69 - HE2 LYS 76 far 0 73 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2336 from aliabs.peaks (2.75, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 99 99 - 100 HB2 ASP 41 + HB2 ASP 41 OK 76 76 - 100 Reference assignment not found: HE2 LYS 76 - HE3 LYS 76 Peak 2337 from aliabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 98 98 - 100 HB2 ASP 41 + HB2 ASP 41 OK 83 83 - 100 Peak 2340 from aliabs.peaks (3.52, 3.52, 44.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA2 GLY 77 OK 100 100 - 100 Peak 2341 from aliabs.peaks (4.37, 3.52, 44.28 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 70 - HA2 GLY 77 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2344 from aliabs.peaks (3.52, 4.37, 44.28 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA3 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2345 from aliabs.peaks (4.37, 4.37, 44.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA3 GLY 77 OK 100 100 - 100 Peak 2348 from aliabs.peaks (3.08, 3.08, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA2 GLY 78 OK 100 100 - 100 Peak 2349 from aliabs.peaks (4.28, 3.08, 43.05 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA2 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2351 from aliabs.peaks (8.34, 4.28, 43.05 ppm; 6.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 78 + HA3 GLY 78 OK 100 100 100 100 2.4-3.0 3.0=100 H VAL 71 - HA3 GLY 78 far 0 83 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 2352 from aliabs.peaks (3.08, 4.28, 43.05 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA3 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2353 from aliabs.peaks (4.28, 4.28, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA3 GLY 78 OK 100 100 - 100 Peak 2356 from aliabs.peaks (3.14, 3.14, 58.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HA LEU 79 OK 100 100 - 100 Peak 2357 from aliabs.peaks (1.59, 3.14, 58.71 ppm; 4.96 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 109 - HA LEU 79 far 4 89 5 - 5.5-8.5 HB2 LEU 126 - HA LEU 79 far 3 65 5 - 5.9-9.5 HB2 LEU 87 - HA LEU 79 far 0 71 0 - 6.5-10.0 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 7.1-11.0 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 8.1-11.0 HG3 ARG 124 - HA LEU 79 far 0 96 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2358 from aliabs.peaks (1.55, 3.14, 58.71 ppm; 5.21 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 - HA LEU 79 far 14 95 15 - 5.7-8.2 HG3 ARG 109 - HA LEU 79 far 6 60 10 - 5.5-8.5 QB ALA 135 - HA LEU 79 far 5 97 5 - 6.0-6.7 HB2 LEU 126 - HA LEU 79 far 4 85 5 - 5.9-9.5 HG3 LYS 76 - HA LEU 79 far 0 90 0 - 6.7-9.6 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 7.1-11.0 HD2 LYS 76 - HA LEU 79 far 0 100 0 - 7.4-10.0 HG3 LYS 85 - HA LEU 79 far 0 83 0 - 7.4-8.3 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 2359 from aliabs.peaks (1.31, 3.14, 58.71 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.2-3.7 3.7=100 HG12 ILE 83 + HA LEU 79 OK 55 95 60 97 5.1-6.1 2.1/10008=37...(13) HG2 LYS 85 - HA LEU 79 far 0 68 0 - 7.4-9.2 HG LEU 87 - HA LEU 79 far 0 100 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 2360 from aliabs.peaks (0.64, 3.14, 58.71 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 3.8-4.1 3.8=100 QD1 LEU 126 - HA LEU 79 far 10 97 10 - 4.7-7.3 QD2 LEU 64 - HA LEU 79 far 0 89 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2361 from aliabs.peaks (0.80, 3.14, 58.71 ppm; 3.46 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 79 + HA LEU 79 OK 99 100 100 99 1.9-3.6 2398=78, 8616/10006=36...(19) QG2 VAL 73 + HA LEU 79 OK 66 68 100 96 3.2-3.6 2.1/8715=67, ~8713=29...(13) QG2 THR 74 - HA LEU 79 far 0 100 0 - 4.8-5.5 QD2 LEU 126 - HA LEU 79 far 0 99 0 - 4.9-8.7 QG1 VAL 80 - HA LEU 79 far 0 99 0 - 6.1-6.2 QD1 ILE 136 - HA LEU 79 far 0 76 0 - 6.3-8.4 QD1 LEU 72 - HA LEU 79 far 0 60 0 - 8.7-9.5 QD2 LEU 72 - HA LEU 79 far 0 99 0 - 9.0-9.6 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2364 from aliabs.peaks (1.39, 3.14, 58.71 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 82 + HA LEU 79 OK 100 100 100 100 2.4-3.3 2.1/10006=75...(16) HB2 ARG 109 - HA LEU 79 far 0 100 0 - 5.9-9.2 HB2 LEU 69 - HA LEU 79 far 0 99 0 - 7.4-9.6 HG LEU 132 - HA LEU 79 far 0 93 0 - 7.9-9.1 HG LEU 116 - HA LEU 79 far 0 96 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2366 from aliabs.peaks (3.14, 1.59, 41.06 ppm; 6.10 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 80 + HB2 LEU 79 OK 98 99 100 100 4.4-5.6 ~6860=64, ~8760=60...(17) HB3 ASN 96 + HB2 LEU 97 OK 39 49 80 100 6.0-7.9 4.7/7156=89...(10) HB2 TYR 70 - HB2 LEU 79 far 5 99 5 - 6.3-9.4 HD2 ARG 109 - HB2 LEU 79 far 0 65 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 2367 from aliabs.peaks (1.59, 1.59, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 HB2 LEU 97 + HB2 LEU 97 OK 69 69 - 100 Peak 2368 from aliabs.peaks (1.55, 1.59, 41.06 ppm; 4.60 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HB2 LEU 79 far 4 85 5 - 4.9-9.5 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 5.8-9.4 QB ALA 135 - HB2 LEU 79 far 0 97 0 - 6.1-7.4 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 6.1-8.5 HG2 LYS 93 - HB2 LEU 97 far 0 70 0 - 6.5-10.4 HG3 LYS 76 - HB2 LEU 79 far 0 90 0 - 9.0-11.7 HB2 LEU 29 - HB2 LEU 97 far 0 63 0 - 9.3-14.9 HD2 LYS 76 - HB2 LEU 79 far 0 100 0 - 9.4-12.2 HD3 LYS 85 - HB2 LEU 79 far 0 71 0 - 9.4-13.1 HG3 LYS 85 - HB2 LEU 79 far 0 83 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2369 from aliabs.peaks (1.31, 1.59, 41.06 ppm; 6.06 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 83 + HB2 LEU 79 OK 76 95 80 100 6.2-7.1 11153/3.1=47, ~2542=41...(20) QB ALA 104 + HB2 LEU 97 OK 64 64 100 99 2.8-5.5 9197/10128=65...(17) HG2 LYS 85 - HB2 LEU 79 far 0 68 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2370 from aliabs.peaks (0.64, 1.59, 41.06 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-2.6 3.1=100 QD1 LEU 126 - HB2 LEU 79 far 14 97 15 - 4.2-7.2 QD2 LEU 64 - HB2 LEU 97 far 0 60 0 - 5.3-9.0 QD2 LEU 64 - HB2 LEU 79 far 0 89 0 - 8.9-10.9 QD1 ILE 56 - HB2 LEU 97 far 0 67 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2371 from aliabs.peaks (0.80, 1.59, 41.06 ppm; 3.78 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 VAL 73 + HB2 LEU 79 OK 60 68 90 98 3.4-5.4 ~8591=42, ~8715=34...(21) QG2 THR 74 - HB2 LEU 79 poor 13 100 50 27 4.4-5.3 6851/3.6=22, 2402/2370=4 QD2 LEU 126 - HB2 LEU 79 far 5 99 5 - 3.4-8.3 QD2 LEU 95 - HB2 LEU 97 far 0 74 0 - 5.0-7.1 QG1 VAL 80 - HB2 LEU 79 far 0 99 0 - 5.6-6.8 QD1 ILE 136 - HB2 LEU 79 far 0 76 0 - 5.6-7.8 QD1 LEU 72 - HB2 LEU 97 far 0 38 0 - 7.4-11.6 QD2 LEU 72 - HB2 LEU 97 far 0 71 0 - 8.3-10.1 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 8.6-11.0 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 9.1-12.4 QD2 LEU 72 - HB2 LEU 79 far 0 99 0 - 9.4-11.2 QD1 LEU 72 - HB2 LEU 79 far 0 60 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2374 from aliabs.peaks (3.14, 1.55, 41.06 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 99 99 100 100 4.1-5.6 ~6860=76, 3.6/8778=73...(21) HA LEU 79 + HB2 LEU 126 OK 27 48 60 94 5.9-9.5 ~10350=73, ~6850=35...(11) HA VAL 80 - HB2 LEU 126 poor 11 45 25 - 6.5-11.0 HD2 ARG 109 - HB3 LEU 79 far 10 65 15 - 5.8-10.4 HB2 TYR 70 - HB3 LEU 79 far 5 99 5 - 6.7-10.4 HB2 TYR 70 - HB2 LEU 126 far 0 45 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2375 from aliabs.peaks (1.59, 1.55, 41.06 ppm; 4.16 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HB3 LEU 79 far 7 65 10 - 4.1-8.9 HB2 LEU 79 - HB2 LEU 126 far 2 48 5 - 4.9-9.5 HG3 ARG 124 - HB2 LEU 126 far 0 42 0 - 5.2-7.9 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 6.1-9.5 HG3 ARG 124 - HB3 LEU 79 far 0 96 0 - 8.1-12.0 HB2 LEU 87 - HB3 LEU 79 far 0 71 0 - 8.5-12.6 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 9.1-14.3 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 9.3-12.7 HD3 LYS 85 - HB3 LEU 79 far 0 81 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2376 from aliabs.peaks (1.55, 1.55, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 79 + HB3 LEU 79 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 35 35 - 100 Peak 2377 from aliabs.peaks (1.31, 1.55, 41.06 ppm; 5.38 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 83 - HB3 LEU 79 far 5 95 5 - 4.5-7.1 HG LEU 79 - HB2 LEU 126 far 2 48 5 - 5.1-11.1 HG LEU 87 - HB3 LEU 79 far 0 100 0 - 9.5-12.0 HG2 LYS 85 - HB3 LEU 79 far 0 68 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2378 from aliabs.peaks (0.64, 1.55, 41.06 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.1-2.7 3.1=100 QD1 LEU 126 + HB2 LEU 126 OK 43 43 100 100 1.9-3.2 3.1=100 QD1 LEU 126 - HB3 LEU 79 poor 17 97 25 72 3.8-8.3 10350/3.6=46...(6) QD2 LEU 79 - HB2 LEU 126 far 0 48 0 - 5.2-9.6 QD2 LEU 64 - HB3 LEU 79 far 0 89 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2379 from aliabs.peaks (0.80, 1.55, 41.06 ppm; 3.93 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 2.1-3.2 3.1=100 QG2 THR 74 - HB2 LEU 126 poor 17 48 35 - 4.0-6.0 QD2 LEU 126 - HB3 LEU 79 far 15 99 15 - 3.6-8.1 QG2 VAL 73 - HB3 LEU 79 far 10 68 15 - 3.7-5.8 QG2 THR 74 - HB3 LEU 79 far 10 100 10 - 4.7-6.3 QD1 ILE 136 - HB3 LEU 79 far 0 76 0 - 4.9-7.5 QG1 VAL 80 - HB3 LEU 79 far 0 99 0 - 5.2-6.8 QG1 VAL 80 - HB2 LEU 126 far 0 45 0 - 5.8-9.4 QD1 LEU 79 - HB2 LEU 126 far 0 48 0 - 6.2-10.0 QG2 VAL 73 - HB2 LEU 126 far 0 26 0 - 7.5-9.8 QD1 ILE 136 - HB2 LEU 126 far 0 30 0 - 8.4-13.7 QD2 LEU 72 - HB3 LEU 79 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2382 from aliabs.peaks (3.14, 1.31, 26.38 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.2-3.7 3.7=100 HA VAL 80 + HG LEU 79 OK 99 99 100 100 2.9-3.7 ~6860=87, 3.2/8760=82...(21) HD2 ARG 109 + HG LEU 79 OK 52 65 80 99 4.9-8.0 1.8/11019=41, ~2400=33...(22) HA LEU 79 - HG LEU 87 far 4 89 5 - 7.5-9.2 HA VAL 80 - HG LEU 87 far 0 86 0 - 8.5-11.3 HB2 TYR 70 - HG LEU 79 far 0 99 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 2383 from aliabs.peaks (1.59, 1.31, 26.38 ppm; 5.57 A): 5 out of 10 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 109 + HG LEU 79 OK 68 89 80 96 3.7-8.5 ~2400=31, 3.0/11019=28...(17) HD3 LYS 85 + HG LEU 87 OK 59 66 90 100 4.2-7.3 ~10040=74, ~10048=44...(30) HB2 LEU 87 + HG LEU 87 OK 57 57 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG LEU 87 OK 43 48 90 100 4.1-7.3 ~10040=74, ~10048=44...(30) HB2 LEU 126 - HG LEU 79 far 7 65 10 - 5.1-11.1 HB2 LEU 87 - HG LEU 79 far 0 71 0 - 8.8-12.0 HD3 LYS 85 - HG LEU 79 far 0 81 0 - 9.2-12.5 HG3 ARG 109 - HG LEU 87 far 0 74 0 - 9.7-13.3 HD2 LYS 85 - HG LEU 79 far 0 60 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2384 from aliabs.peaks (1.55, 1.31, 26.38 ppm; 5.24 A): 9 out of 19 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 135 + HG LEU 79 OK 95 97 100 98 4.5-5.5 9627/8760=67...(13) HG3 LYS 76 + HG LEU 87 OK 76 76 100 100 2.5-5.2 11568/11566=77...(38) HG2 ARG 109 + HG LEU 79 OK 74 95 80 98 4.0-7.4 2400/2.1=35...(25) HG3 LYS 85 + HG LEU 87 OK 65 68 95 100 2.8-6.6 ~10040=84, ~10048=51...(43) HD2 LYS 85 + HG LEU 87 OK 63 74 85 100 4.1-7.3 ~10040=67, ~10048=40...(30) HD3 LYS 85 + HG LEU 87 OK 51 57 90 100 4.2-7.3 ~10040=67, ~10048=40...(29) HD2 LYS 76 + HG LEU 87 OK 44 88 50 100 4.3-6.5 8662/2.1=68...(26) HG3 ARG 109 + HG LEU 79 OK 42 60 75 94 3.7-8.5 ~2400=30, 3.0/11019=25...(18) HB2 LEU 126 - HG LEU 79 far 4 85 5 - 5.1-11.1 QB ALA 135 - HG LEU 87 far 0 83 0 - 7.5-10.7 HG3 LYS 85 - HG LEU 79 far 0 83 0 - 9.0-10.0 HD3 LYS 85 - HG LEU 79 far 0 71 0 - 9.2-12.5 HG2 ARG 109 - HG LEU 87 far 0 80 0 - 9.3-12.2 HB3 LEU 79 - HG LEU 87 far 0 89 0 - 9.5-12.0 HG3 LYS 76 - HG LEU 79 far 0 90 0 - 9.7-12.7 HG3 ARG 109 - HG LEU 87 far 0 48 0 - 9.7-13.3 HD2 LYS 85 - HG LEU 79 far 0 89 0 - 9.9-12.4 HG2 LYS 93 - HG LEU 87 far 0 85 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 2385 from aliabs.peaks (1.31, 1.31, 26.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 89 89 - 100 Peak 2386 from aliabs.peaks (0.64, 1.31, 26.38 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 - HG LEU 79 far 0 97 0 - 5.9-8.8 QD1 LEU 126 - HG LEU 87 far 0 83 0 - 9.2-11.3 QD2 LEU 64 - HG LEU 79 far 0 89 0 - 9.6-11.6 QD2 LEU 79 - HG LEU 87 far 0 89 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2387 from aliabs.peaks (0.80, 1.31, 26.38 ppm; 5.41 A): 4 out of 15 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 80 + HG LEU 79 OK 98 99 100 100 4.8-5.4 8760=81, 3.2/8744=42...(23) QG2 VAL 73 + HG LEU 79 OK 68 68 100 100 5.0-5.9 ~8739=68, ~8591=63...(22) QD1 ILE 136 + HG LEU 79 OK 65 76 100 85 3.9-5.6 9686/10979=58...(13) QD1 LEU 72 - HG LEU 87 poor 12 48 25 - 5.5-9.3 QD2 LEU 126 - HG LEU 79 far 10 99 10 - 4.8-10.0 QG2 VAL 73 - HG LEU 87 far 5 55 10 - 6.1-7.7 QG2 THR 74 - HG LEU 79 far 5 100 5 - 6.0-7.5 QD2 LEU 72 - HG LEU 87 far 0 86 0 - 7.5-10.4 QD1 LEU 79 - HG LEU 87 far 0 89 0 - 7.6-9.1 QG1 VAL 80 - HG LEU 87 far 0 86 0 - 7.8-10.7 QD2 LEU 95 - HG LEU 87 far 0 89 0 - 8.7-13.6 QG2 THR 74 - HG LEU 87 far 0 89 0 - 9.5-10.6 QD2 LEU 126 - HG LEU 87 far 0 86 0 - 9.6-12.4 QD1 ILE 136 - HG LEU 87 far 0 62 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2390 from aliabs.peaks (3.14, 0.64, 26.93 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.8-4.1 3.8=100 HA VAL 80 + QD2 LEU 79 OK 86 99 90 96 4.0-4.9 2.8/6860=56, ~8760=29...(17) HD2 ARG 109 - QD2 LEU 79 poor 13 65 20 - 4.3-7.1 HB2 TYR 70 - QD2 LEU 79 far 0 99 0 - 6.4-8.8 HB3 PHE 106 - QD2 LEU 79 far 0 89 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2391 from aliabs.peaks (1.59, 0.64, 26.93 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.6 3.1=100 HG3 ARG 109 + QD2 LEU 79 OK 29 89 35 92 3.8-7.3 3.9/8728=34, ~2400=19...(24) HB2 LEU 126 - QD2 LEU 79 far 0 65 0 - 5.2-9.6 HG3 ARG 124 - QD2 LEU 79 far 0 96 0 - 7.7-10.3 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 8.8-10.5 HB2 LEU 87 - QD2 LEU 79 far 0 71 0 - 9.1-11.6 HD3 LYS 85 - QD2 LEU 79 far 0 81 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2392 from aliabs.peaks (1.55, 0.64, 26.93 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.7 3.1=100 HG2 ARG 109 + QD2 LEU 79 OK 27 95 30 94 3.4-6.3 3.9/8728=31, 2400/2.1=28...(28) HG3 ARG 109 - QD2 LEU 79 poor 18 60 35 87 3.8-7.3 3.9/8728=31, ~2400=18...(23) QB ALA 135 - QD2 LEU 79 far 5 97 5 - 4.7-5.8 HB2 LEU 126 - QD2 LEU 79 far 0 85 0 - 5.2-9.6 HG3 LYS 76 - QD2 LEU 79 far 0 90 0 - 9.3-11.7 HB2 GLU 122 - QD2 LEU 79 far 0 83 0 - 9.4-11.2 HG3 LYS 85 - QD2 LEU 79 far 0 83 0 - 9.5-10.2 HD3 LYS 85 - QD2 LEU 79 far 0 71 0 - 9.5-12.3 HD2 LYS 76 - QD2 LEU 79 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2393 from aliabs.peaks (1.31, 0.64, 26.93 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 - QD2 LEU 79 far 0 95 0 - 4.9-6.1 HG2 LYS 85 - QD2 LEU 79 far 0 68 0 - 9.3-10.6 HG LEU 87 - QD2 LEU 79 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2394 from aliabs.peaks (0.64, 0.64, 26.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 79 + QD2 LEU 79 OK 100 100 - 100 Peak 2395 from aliabs.peaks (0.80, 0.64, 26.93 ppm; 2.99 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 136 - QD2 LEU 79 poor 16 76 35 60 3.5-4.6 9686/8738=26...(10) QD2 LEU 126 - QD2 LEU 79 far 0 99 0 - 4.0-8.5 QG2 VAL 73 - QD2 LEU 79 far 0 68 0 - 4.1-5.2 QG2 THR 74 - QD2 LEU 79 far 0 100 0 - 4.9-5.9 QG1 VAL 80 - QD2 LEU 79 far 0 99 0 - 4.9-5.9 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 8.7-10.9 HG LEU 42 - QD2 LEU 79 far 0 65 0 - 8.9-11.0 QD2 LEU 72 - QD2 LEU 79 far 0 99 0 - 9.5-10.5 QD1 LEU 72 - QD2 LEU 79 far 0 60 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2398 from aliabs.peaks (3.14, 0.80, 22.65 ppm; 3.19 A): 2 out of 14 assignments used, quality = 0.97: * HA LEU 79 + QD1 LEU 79 OK 95 100 100 95 1.9-3.6 2361=57, 8794/9941=24...(18) HB2 TYR 70 + QG2 THR 74 OK 40 84 70 68 2.8-4.4 3.0/8480=33...(8) HB3 ASN 96 - QD2 LEU 95 poor 14 72 20 - 3.8-6.3 HA VAL 80 - QD1 LEU 79 far 10 99 10 - 2.3-4.6 HD2 ARG 109 - QD1 LEU 79 far 0 65 0 - 4.2-6.2 HA LEU 79 - QG2 THR 74 far 0 87 0 - 4.8-5.5 HB2 TYR 70 - QD2 LEU 72 far 0 72 0 - 6.4-8.2 HB2 TYR 70 - QD1 LEU 79 far 0 99 0 - 6.4-10.3 HB2 TYR 70 - QD2 LEU 95 far 0 96 0 - 6.8-8.9 HB3 ASN 96 - QD2 LEU 72 far 0 50 0 - 7.3-9.6 HA VAL 80 - QG2 THR 74 far 0 84 0 - 8.1-8.7 HB3 PHE 106 - QD1 LEU 79 far 0 89 0 - 8.6-11.1 HA LEU 79 - QD2 LEU 72 far 0 75 0 - 9.0-9.6 HA LEU 79 - QD2 LEU 95 far 0 98 0 - 9.0-11.9 Violated in 1 structures by 0.01 A. Peak 2399 from aliabs.peaks (1.59, 0.80, 22.65 ppm; 3.34 A): 3 out of 29 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 40 80 60 83 2.7-5.1 1.8/11070=29, 10677=24...(12) HG3 ARG 109 + QD1 LEU 79 OK 36 89 50 82 2.5-5.3 3.9/9271=33, 10677=14...(20) HB2 LEU 126 - QG2 THR 74 far 8 51 15 - 4.0-6.0 HB2 LEU 79 - QG2 THR 74 far 0 87 0 - 4.4-5.3 HB2 LEU 97 - QD2 LEU 95 far 0 94 0 - 5.0-7.1 HB2 LEU 66 - QD2 LEU 95 far 0 89 0 - 5.9-7.5 HG LEU 108 - QD2 LEU 95 far 0 92 0 - 6.1-7.5 HB2 LEU 126 - QD1 LEU 79 far 0 65 0 - 6.2-10.0 HB2 LEU 87 - QD1 LEU 79 far 0 71 0 - 6.8-9.1 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 7.0-10.1 HB2 LEU 87 - QD2 LEU 72 far 0 46 0 - 7.1-10.4 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 7.4-10.7 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 8.2-10.7 HB2 LEU 87 - QD2 LEU 95 far 0 67 0 - 8.2-13.1 HB2 LEU 97 - QD2 LEU 72 far 0 70 0 - 8.3-10.1 HB2 LEU 87 - QG2 THR 74 far 0 55 0 - 8.3-11.4 HG3 ARG 124 - QD1 LEU 79 far 0 96 0 - 8.6-11.1 HG LEU 108 - QD2 LEU 72 far 0 68 0 - 8.7-10.0 HB2 LEU 66 - QD2 LEU 72 far 0 65 0 - 8.9-11.2 HD3 LYS 85 - QG2 THR 74 far 0 64 0 - 9.0-12.3 HB2 LEU 79 - QD2 LEU 95 far 0 98 0 - 9.1-12.4 HG3 ARG 109 - QG2 THR 74 far 0 72 0 - 9.2-11.8 HB2 LEU 66 - QG2 THR 74 far 0 77 0 - 9.2-10.2 HB2 LEU 79 - QD2 LEU 72 far 0 75 0 - 9.4-11.2 HD2 LYS 85 - QG2 THR 74 far 0 46 0 - 9.6-12.1 HG3 ARG 124 - QD2 LEU 72 far 0 68 0 - 9.7-13.2 HG3 ARG 109 - QD2 LEU 95 far 0 84 0 - 9.9-13.0 HB2 LEU 66 - QD1 LEU 79 far 0 93 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2400 from aliabs.peaks (1.55, 0.80, 22.65 ppm; 3.42 A): 3 out of 32 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-3.2 3.1=100 HG2 ARG 109 + QD1 LEU 79 OK 70 95 80 92 2.6-4.8 3.9/9271=35...(29) HG3 ARG 109 + QD1 LEU 79 OK 29 60 60 79 2.5-5.3 3.9/9271=35, 3.0/9275=13...(20) HB2 LEU 126 - QG2 THR 74 far 10 68 15 - 4.0-6.0 QB ALA 135 - QD1 LEU 79 far 5 97 5 - 3.5-5.4 HB2 LEU 29 - QD2 LEU 95 far 4 88 5 - 4.2-8.6 HB3 LEU 79 - QG2 THR 74 far 0 87 0 - 4.7-6.3 HG3 LYS 76 - QD2 LEU 72 far 0 62 0 - 5.0-7.2 HD2 LYS 76 - QD2 LEU 72 far 0 74 0 - 5.8-7.6 HG2 LYS 93 - QD2 LEU 72 far 0 71 0 - 5.8-8.4 HG2 LYS 93 - QD2 LEU 95 far 0 95 0 - 6.1-9.2 HB2 LEU 126 - QD1 LEU 79 far 0 85 0 - 6.2-10.0 HB2 LEU 29 - QD2 LEU 72 far 0 64 0 - 6.3-10.6 HD2 LYS 76 - QG2 THR 74 far 0 86 0 - 6.7-9.1 HG3 LYS 76 - QG2 THR 74 far 0 74 0 - 6.9-8.6 HG3 LYS 76 - QD1 LEU 79 far 0 90 0 - 7.1-9.6 HD2 LYS 76 - QD2 LEU 95 far 0 97 0 - 7.2-11.9 HG3 LYS 85 - QD1 LEU 79 far 0 83 0 - 7.3-8.3 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 7.4-10.7 HG3 LYS 76 - QD2 LEU 95 far 0 86 0 - 7.6-10.5 HD2 LYS 76 - QD1 LEU 79 far 0 100 0 - 7.7-11.3 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 8.2-10.7 HB2 GLU 122 - QG2 THR 74 far 0 66 0 - 8.2-9.9 QB ALA 135 - QG2 THR 74 far 0 81 0 - 8.8-9.6 HD3 LYS 85 - QG2 THR 74 far 0 55 0 - 9.0-12.3 HG3 ARG 109 - QG2 THR 74 far 0 46 0 - 9.2-11.8 HG3 LYS 85 - QG2 THR 74 far 0 66 0 - 9.5-10.4 HG2 ARG 109 - QG2 THR 74 far 0 78 0 - 9.5-11.6 HD2 LYS 85 - QG2 THR 74 far 0 72 0 - 9.6-12.1 HB3 LEU 79 - QD2 LEU 72 far 0 75 0 - 9.7-11.9 HG2 ARG 109 - QD2 LEU 95 far 0 91 0 - 9.7-13.7 HG3 ARG 109 - QD2 LEU 95 far 0 56 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2401 from aliabs.peaks (1.31, 0.80, 22.65 ppm; 3.09 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD1 LEU 79 OK 83 95 100 88 2.9-4.0 4.4/9937=18, 11153=16...(23) HG LEU 79 - QG2 THR 74 far 0 87 0 - 6.0-7.5 QB ALA 104 - QD2 LEU 95 far 0 89 0 - 6.6-8.1 HG2 LYS 85 - QD1 LEU 79 far 0 68 0 - 7.1-9.0 HG LEU 87 - QD2 LEU 72 far 0 75 0 - 7.5-10.4 HG LEU 87 - QD1 LEU 79 far 0 100 0 - 7.6-9.1 QB ALA 104 - QD2 LEU 72 far 0 65 0 - 8.4-10.1 QB ALA 104 - QD1 LEU 79 far 0 93 0 - 8.5-10.7 HG LEU 87 - QD2 LEU 95 far 0 98 0 - 8.7-13.6 HG12 ILE 83 - QG2 THR 74 far 0 78 0 - 9.4-10.4 HG LEU 87 - QG2 THR 74 far 0 87 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2402 from aliabs.peaks (0.64, 0.80, 22.65 ppm; 2.70 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 79 81 100 97 1.8-3.1 4304=45, 9492/2.1=33...(29) QD2 LEU 64 - QD2 LEU 95 far 0 84 0 - 4.1-5.8 QD2 LEU 79 - QG2 THR 74 far 0 87 0 - 4.9-5.9 QD1 LEU 126 - QD1 LEU 79 far 0 97 0 - 5.4-7.6 QD2 LEU 64 - QD1 LEU 79 far 0 89 0 - 6.4-9.1 QD1 ILE 56 - QD2 LEU 95 far 0 92 0 - 7.5-9.7 QD2 LEU 64 - QD2 LEU 72 far 0 61 0 - 7.7-9.5 QD1 LEU 126 - QD2 LEU 72 far 0 69 0 - 7.8-9.2 QD2 LEU 79 - QD2 LEU 95 far 0 98 0 - 8.7-10.9 QD2 LEU 64 - QG2 THR 74 far 0 72 0 - 8.8-9.4 QD2 LEU 79 - QD2 LEU 72 far 0 75 0 - 9.5-10.5 QD1 LEU 126 - QD2 LEU 95 far 0 93 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2403 from aliabs.peaks (0.80, 0.80, 22.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 98 98 - 100 QG2 THR 74 + QG2 THR 74 OK 87 87 - 100 QD2 LEU 72 + QD2 LEU 72 OK 72 72 - 100 Peak 2405 from aliabs.peaks (8.49, 3.13, 67.65 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HA VAL 80 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2406 from aliabs.peaks (3.13, 3.13, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 80 + HA VAL 80 OK 100 100 - 100 Peak 2407 from aliabs.peaks (1.83, 3.13, 67.65 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 80 + HA VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 86 - HA VAL 80 far 0 63 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2408 from aliabs.peaks (0.81, 3.13, 67.65 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + HA VAL 80 OK 100 100 100 100 2.3-2.5 3.2=100 QD1 LEU 79 - HA VAL 80 far 15 99 15 - 2.3-4.6 QD2 LEU 126 - HA VAL 80 far 0 100 0 - 6.8-10.1 QG2 THR 74 - HA VAL 80 far 0 99 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 2409 from aliabs.peaks (0.91, 3.13, 67.65 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + HA VAL 80 OK 100 100 100 100 2.1-2.4 3.2=100 QG2 ILE 136 - HA VAL 80 far 0 96 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 2412 from aliabs.peaks (1.77, 3.13, 67.65 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HA VAL 80 OK 100 100 100 100 2.8-3.4 2505=79, 3.2/8742=64...(18) Violated in 0 structures by 0.00 A. Peak 2414 from aliabs.peaks (3.13, 1.83, 30.54 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 80 + HB VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 79 - HB VAL 80 far 0 99 0 - 5.7-5.9 HB3 ASN 96 - HB3 MET 68 far 0 78 0 - 6.1-9.1 HB2 TYR 70 - HB3 MET 68 far 0 76 0 - 7.0-9.0 HD2 ARG 109 - HB VAL 80 far 0 85 0 - 8.6-11.6 HD3 ARG 145 - HB2 ARG 141 far 0 87 0 - 9.6-16.1 HD2 ARG 145 - HB2 ARG 141 far 0 85 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 2415 from aliabs.peaks (1.83, 1.83, 30.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HB VAL 80 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 96 96 - 100 HB3 MET 68 + HB3 MET 68 OK 88 88 - 100 Peak 2416 from aliabs.peaks (0.81, 1.83, 30.54 ppm; 3.06 A): 3 out of 9 assignments used, quality = 1.00: * QG1 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HB3 MET 68 OK 83 85 100 98 1.8-2.3 8428/2.9=46, 8427/2.9=43...(26) QD1 LEU 95 + HB3 MET 68 OK 49 62 80 97 2.2-4.4 ~8427=22, ~8427=21...(32) QD2 LEU 72 - HB3 MET 68 poor 15 76 20 - 3.8-6.2 QD1 LEU 79 - HB VAL 80 far 0 99 0 - 4.1-6.2 QD2 LEU 126 - HB VAL 80 far 0 100 0 - 5.7-8.3 QG2 THR 74 - HB VAL 80 far 0 99 0 - 7.4-8.1 QG2 THR 74 - HB3 MET 68 far 0 88 0 - 9.0-9.4 QD1 LEU 79 - HB3 MET 68 far 0 87 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2417 from aliabs.peaks (0.91, 1.83, 30.54 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: * QG2 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 29 - HB3 MET 68 far 11 73 15 - 3.9-7.1 QD1 LEU 97 - HB3 MET 68 far 0 84 0 - 5.6-8.3 HB2 LEU 64 - HB3 MET 68 far 0 81 0 - 6.2-7.7 QG2 ILE 56 - HB3 MET 68 far 0 76 0 - 7.6-9.6 QG1 VAL 63 - HB3 MET 68 far 0 56 0 - 7.9-9.2 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 8.1-9.1 HB2 LEU 108 - HB3 MET 68 far 0 62 0 - 8.1-10.8 QG2 ILE 136 - HB VAL 80 far 0 96 0 - 9.6-10.1 QD1 ILE 101 - HB3 MET 68 far 0 82 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2418 from aliabs.peaks (7.33, 1.83, 30.54 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.4-2.9 4.7=100 H PHE 67 + HB3 MET 68 OK 60 60 100 100 4.6-5.0 3.6/6673=88, 8418/2.9=59...(13) H ASP 30 - HB3 MET 68 far 0 58 0 - 6.4-8.9 QD TYR 115 - HB3 MET 68 far 0 67 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2420 from aliabs.peaks (3.13, 0.81, 21.79 ppm; 3.55 A): 2 out of 15 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.3-2.5 3.2=100 HB2 TYR 70 + QG2 THR 74 OK 38 52 100 74 2.8-4.4 3.0/8761=52...(6) HA LEU 79 - QG2 THR 74 far 0 61 0 - 4.8-5.5 HA LEU 79 - QD2 LEU 126 far 0 93 0 - 4.9-8.7 HB2 TYR 70 - QD2 LEU 126 far 0 84 0 - 5.0-9.5 HA TYR 119 - QD2 LEU 126 far 0 59 0 - 6.1-10.5 HA LEU 79 - QG1 VAL 80 far 0 99 0 - 6.1-6.2 HB2 TYR 70 - QD2 LEU 72 far 0 38 0 - 6.4-8.2 HA VAL 80 - QD2 LEU 126 far 0 96 0 - 6.8-10.1 HD2 ARG 109 - QG1 VAL 80 far 0 85 0 - 6.9-9.2 HA TYR 119 - QG2 THR 74 far 0 35 0 - 7.1-8.2 HB3 ASN 96 - QD2 LEU 72 far 0 40 0 - 7.3-9.6 HA VAL 80 - QG2 THR 74 far 0 64 0 - 8.1-8.7 HA LEU 79 - QD2 LEU 72 far 0 45 0 - 9.0-9.6 HA ALA 105 - QD2 LEU 72 far 0 25 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2421 from aliabs.peaks (1.83, 0.81, 21.79 ppm; 2.66 A): 3 out of 14 assignments used, quality = 1.00: * HB VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QD2 LEU 126 OK 56 82 70 98 1.9-5.5 3.0/9993=28, ~9495=22...(29) HB3 LEU 72 + QD2 LEU 72 OK 33 34 100 96 2.0-3.2 3.2=58, 1.8/2143=19...(32) HB2 ARG 124 - QG2 THR 74 far 5 51 10 - 3.3-6.3 HB3 MET 68 - QD2 LEU 72 far 0 47 0 - 3.8-6.2 HB VAL 80 - QD2 LEU 126 far 0 96 0 - 5.7-8.3 HB2 LYS 93 - QD2 LEU 72 far 0 41 0 - 5.7-7.8 HB3 LEU 72 - QG2 THR 74 far 0 46 0 - 6.4-6.9 HB VAL 80 - QG2 THR 74 far 0 64 0 - 7.4-8.1 HD3 LYS 86 - QG1 VAL 80 far 0 63 0 - 8.4-9.8 HB3 MET 68 - QG2 THR 74 far 0 62 0 - 9.0-9.4 HB3 LEU 72 - QD2 LEU 126 far 0 76 0 - 9.3-12.1 HD3 LYS 34 - QG2 THR 74 far 0 33 0 - 9.3-13.6 HB2 ARG 124 - QG1 VAL 80 far 0 89 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2422 from aliabs.peaks (0.81, 0.81, 21.79 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + QG1 VAL 80 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 62 62 - 100 QD2 LEU 72 + QD2 LEU 72 OK 38 38 - 100 Peak 2423 from aliabs.peaks (0.91, 0.81, 21.79 ppm; 2.61 A): 1 out of 13 assignments used, quality = 1.00: * QG2 VAL 80 + QG1 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 80 - QD2 LEU 126 far 0 96 0 - 4.5-7.6 QD1 LEU 97 - QD2 LEU 72 far 0 43 0 - 5.6-9.2 QD2 LEU 29 - QD2 LEU 72 far 0 36 0 - 6.4-9.4 QG2 VAL 80 - QG2 THR 74 far 0 64 0 - 6.4-7.3 QG2 ILE 136 - QG1 VAL 80 far 0 96 0 - 6.9-7.7 HB2 LEU 108 - QD2 LEU 72 far 0 30 0 - 7.6-9.8 HB2 LEU 64 - QD2 LEU 72 far 0 42 0 - 8.4-11.4 HB2 LEU 108 - QG2 THR 74 far 0 41 0 - 9.0-10.9 QD1 ILE 101 - QD2 LEU 72 far 0 42 0 - 9.1-12.2 QG2 ILE 56 - QD2 LEU 72 far 0 38 0 - 9.8-12.2 QG2 ILE 101 - QD2 LEU 72 far 0 41 0 - 9.9-12.3 QG1 VAL 63 - QD2 LEU 72 far 0 26 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2426 from aliabs.peaks (3.13, 0.91, 24.85 ppm; 3.03 A): 1 out of 4 assignments used, quality = 0.99: * HA VAL 80 + QG2 VAL 80 OK 99 100 100 99 2.1-2.4 2409=88, 2.8/6865=44...(12) HA LEU 79 - QG2 VAL 80 far 0 99 0 - 5.0-5.3 HD2 ARG 109 - QG2 VAL 80 far 0 85 0 - 5.7-8.8 HB2 TYR 70 - QG2 VAL 80 far 0 90 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2427 from aliabs.peaks (1.83, 0.91, 24.85 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 124 - QG2 VAL 80 far 0 89 0 - 7.9-10.3 HD3 LYS 86 - QG2 VAL 80 far 0 63 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2428 from aliabs.peaks (0.81, 0.91, 24.85 ppm; 2.52 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + QG2 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 79 - QG2 VAL 80 far 5 99 5 - 2.2-4.8 QD2 LEU 126 - QG2 VAL 80 far 0 100 0 - 4.5-7.6 QG2 THR 74 - QG2 VAL 80 far 0 99 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 2429 from aliabs.peaks (0.91, 0.91, 24.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 80 + QG2 VAL 80 OK 100 100 - 100 Peak 2431 from aliabs.peaks (7.33, 4.03, 58.92 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.8 2.9=100 QD PHE 43 - HA GLU 37 far 0 79 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2432 from aliabs.peaks (4.03, 4.03, 58.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 HA GLU 37 + HA GLU 37 OK 91 91 - 100 Peak 2433 from aliabs.peaks (1.74, 4.03, 58.92 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 48 89 55 98 2.4-6.5 6222/2.8=51...(23) HB2 LYS 85 - HA GLU 81 far 0 83 0 - 4.9-6.9 HB3 ARG 35 - HA GLU 37 far 0 49 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 2434 from aliabs.peaks (1.73, 4.03, 58.92 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 49 90 55 98 2.4-6.5 6222/2.8=56, ~6223=40...(23) HB2 LYS 85 - HA GLU 81 far 0 99 0 - 4.9-6.9 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2435 from aliabs.peaks (2.15, 4.03, 58.92 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-4.2 3.7=100 Violated in 1 structures by 0.02 A. Peak 2436 from aliabs.peaks (2.29, 4.03, 58.92 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-3.7 3.7=100 HG2 GLU 131 - HA GLU 81 far 0 85 0 - 6.6-9.7 HG2 GLU 120 - HA GLU 81 far 0 97 0 - 9.2-12.4 HG3 GLU 120 - HA GLU 81 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2439 from aliabs.peaks (2.72, 4.03, 58.92 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HA GLU 81 OK 100 100 100 100 2.3-4.1 2553=100, 1.8/2561=85...(11) HB3 ASP 40 + HA GLU 37 OK 47 49 100 95 2.7-3.5 1.8/877=42, 4.4/6289=40...(10) Violated in 0 structures by 0.00 A. Peak 2440 from aliabs.peaks (2.79, 4.03, 58.92 ppm; 4.72 A): 3 out of 5 assignments used, quality = 1.00: * HB3 ASN 84 + HA GLU 81 OK 100 100 100 100 2.3-4.2 2561=100, 1.8/2553=90...(10) HB3 ASP 41 + HA GLU 37 OK 63 89 100 71 4.6-5.5 3.8/6289=50, 903/4.9=34...(5) HB2 ASP 41 + HA GLU 37 OK 24 70 55 63 3.8-6.1 3.8/6289=50, 796/4.9=22...(4) HB2 PHE 38 - HA GLU 37 far 3 56 5 - 5.6-6.4 HB2 ASN 128 - HA GLU 81 far 0 97 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 2441 from aliabs.peaks (7.33, 1.74, 29.11 ppm; 4.84 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.9 4.0=100 H GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-3.6 4.0=100 H ASP 30 - HD2 LYS 36 far 0 60 0 - 7.2-11.0 QD PHE 43 - HD2 LYS 36 far 0 80 0 - 8.2-10.8 QD TYR 115 - HB3 ARG 109 far 0 27 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2442 from aliabs.peaks (4.03, 1.74, 29.11 ppm; 3.73 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.3-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 49 92 55 98 2.4-6.5 2.8/6222=49...(25) HB THR 107 - HB3 ARG 109 far 0 39 0 - 6.4-8.2 HD2 PRO 33 - HD2 LYS 36 far 0 62 0 - 6.5-9.4 HB2 SER 103 - HB3 ARG 109 far 0 30 0 - 7.0-8.8 HA LYS 24 - HD2 LYS 36 far 0 64 0 - 7.1-12.2 HA LEU 69 - HB3 ARG 109 far 0 27 0 - 9.9-11.8 HA GLN 25 - HD2 LYS 36 far 0 52 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2443 from aliabs.peaks (1.74, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 90 90 - 100 HB3 GLU 81 + HB3 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 30 30 - 100 Peak 2444 from aliabs.peaks (1.73, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLU 81 + HB2 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 91 91 - 100 HB3 GLU 81 + HB3 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 39 39 - 100 Reference assignment not found: HB3 GLU 81 - HB2 GLU 81 Peak 2445 from aliabs.peaks (2.15, 1.74, 29.11 ppm; 3.53 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-2.7 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 22 0 - 6.8-9.7 HG LEU 29 - HD2 LYS 36 far 0 91 0 - 7.6-12.4 HB2 GLN 133 - HB3 ARG 109 far 0 36 0 - 8.9-12.7 HB2 GLU 75 - HB3 GLU 81 far 0 59 0 - 9.0-11.2 HB2 GLU 75 - HB2 GLU 81 far 0 76 0 - 9.2-11.3 HB3 GLN 133 - HB3 ARG 109 far 0 37 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2446 from aliabs.peaks (2.29, 1.74, 29.11 ppm; 3.66 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.5-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 26 0 - 5.8-9.4 HG2 GLU 120 - HB2 GLU 81 far 0 97 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 85 0 - 7.4-10.8 HG3 GLU 75 - HB3 GLU 81 far 0 86 0 - 7.8-10.2 HG2 GLU 120 - HB3 GLU 81 far 0 82 0 - 7.8-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 100 0 - 7.8-10.4 HG3 GLU 120 - HB3 GLU 81 far 0 86 0 - 8.0-12.1 HG3 GLU 75 - HB2 GLU 81 far 0 100 0 - 8.1-10.7 HG2 GLU 131 - HB3 GLU 81 far 0 68 0 - 8.5-11.9 HG2 GLU 90 - HB3 GLU 81 far 0 66 0 - 9.3-11.4 HG2 GLU 90 - HB2 GLU 81 far 0 83 0 - 9.8-12.8 HG2 GLU 120 - HB3 ARG 109 far 0 36 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 2447 from aliabs.peaks (7.63, 1.74, 29.11 ppm; 5.26 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB2 GLU 81 OK 100 100 100 100 2.3-4.0 4.6=100 H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.3-3.9 4.6=100 H VAL 82 - HB3 ARG 109 far 0 39 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2448 from aliabs.peaks (7.33, 1.73, 29.11 ppm; 5.29 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.6 4.0=100 H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.9 4.0=100 H ASP 30 - HD2 LYS 36 far 0 62 0 - 7.2-11.0 QD PHE 43 - HD2 LYS 36 far 0 83 0 - 8.2-10.8 QD TYR 115 - HB3 ARG 109 far 0 45 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2449 from aliabs.peaks (4.03, 1.73, 29.11 ppm; 3.76 A): 3 out of 10 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.3-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 51 94 55 98 2.4-6.5 2.8/6222=50, ~6223=35...(25) HB THR 107 - HB3 ARG 109 far 0 64 0 - 6.4-8.2 HD2 PRO 33 - HD2 LYS 36 far 0 65 0 - 6.5-9.4 HB2 SER 103 - HB3 ARG 109 far 0 51 0 - 7.0-8.8 HA LYS 24 - HD2 LYS 36 far 0 67 0 - 7.1-12.2 HA LYS 114 - HB3 ARG 109 far 0 32 0 - 8.9-11.2 HA LEU 69 - HB3 ARG 109 far 0 45 0 - 9.9-11.8 HA GLN 25 - HD2 LYS 36 far 0 55 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2450 from aliabs.peaks (1.74, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 92 92 - 100 HB2 GLU 81 + HB2 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 51 51 - 100 Reference assignment not found: HB2 GLU 81 - HB3 GLU 81 Peak 2451 from aliabs.peaks (1.73, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 63 63 - 100 Peak 2452 from aliabs.peaks (2.15, 1.73, 29.11 ppm; 3.47 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.7 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.3-3.0 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 38 0 - 6.8-9.7 HG LEU 29 - HD2 LYS 36 far 0 94 0 - 7.6-12.4 HB2 GLN 133 - HB3 ARG 109 far 0 60 0 - 8.9-12.7 HB2 GLU 75 - HB3 GLU 81 far 0 76 0 - 9.0-11.2 HB2 GLU 75 - HB2 GLU 81 far 0 59 0 - 9.2-11.3 HB3 GLN 133 - HB3 ARG 109 far 0 61 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2453 from aliabs.peaks (2.29, 1.73, 29.11 ppm; 3.61 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.2-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 43 0 - 5.8-9.4 HG2 GLU 120 - HB2 GLU 81 far 0 82 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 68 0 - 7.4-10.8 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 7.8-10.2 HG2 GLU 120 - HB3 GLU 81 far 0 97 0 - 7.8-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 86 0 - 7.8-10.4 HG3 GLU 120 - HB3 GLU 81 far 0 100 0 - 8.0-12.1 HG3 GLU 75 - HB2 GLU 81 far 0 86 0 - 8.1-10.7 HG2 GLU 131 - HB3 GLU 81 far 0 85 0 - 8.5-11.9 HG2 GLU 90 - HB3 GLU 81 far 0 83 0 - 9.3-11.4 HG2 GLU 90 - HB2 GLU 81 far 0 66 0 - 9.8-12.8 HG2 GLU 120 - HB3 ARG 109 far 0 60 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 2454 from aliabs.peaks (7.63, 1.73, 29.11 ppm; 5.95 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB3 GLU 81 OK 100 100 100 100 2.3-3.9 4.6=100 H VAL 82 + HB2 GLU 81 OK 87 87 100 100 2.3-4.0 4.6=100 H VAL 82 - HB3 ARG 109 far 0 65 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2455 from aliabs.peaks (7.33, 2.15, 35.27 ppm; 6.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.6-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 2456 from aliabs.peaks (4.03, 2.15, 35.27 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-4.2 3.7=100 Violated in 1 structures by 0.00 A. Peak 2457 from aliabs.peaks (1.74, 2.15, 35.27 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.7 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 8 83 10 - 4.3-6.8 Violated in 0 structures by 0.00 A. Peak 2458 from aliabs.peaks (1.73, 2.15, 35.27 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.3-3.0 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 10 99 10 - 4.3-6.8 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 2459 from aliabs.peaks (2.15, 2.15, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 Peak 2460 from aliabs.peaks (2.29, 2.15, 35.27 ppm; 2.81 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 7.8-11.2 HG2 GLU 131 - HG2 GLU 81 far 0 85 0 - 7.8-12.7 HG3 GLU 120 - HG2 GLU 81 far 0 100 0 - 8.6-11.8 HG2 GLU 90 - HG2 GLU 81 far 0 83 0 - 9.0-12.7 HG2 GLU 120 - HG2 GLU 81 far 0 97 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2462 from aliabs.peaks (7.33, 2.29, 35.27 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.6-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 2463 from aliabs.peaks (4.03, 2.29, 35.27 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.0-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 2464 from aliabs.peaks (1.74, 2.29, 35.27 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.5-3.0 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 12 83 15 - 4.4-7.7 Violated in 0 structures by 0.00 A. Peak 2465 from aliabs.peaks (1.73, 2.29, 35.27 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 15 99 15 - 4.4-7.7 HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 2466 from aliabs.peaks (2.15, 2.29, 35.27 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 75 - HG3 GLU 81 far 0 76 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 2467 from aliabs.peaks (2.29, 2.29, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 2470 from aliabs.peaks (2.99, 2.99, 66.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HA VAL 82 OK 100 100 - 100 HA VAL 71 + HA VAL 71 OK 52 52 - 100 Peak 2471 from aliabs.peaks (1.39, 2.99, 66.39 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + HA VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 86 - HA VAL 82 far 0 100 0 - 6.7-8.5 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 7.2-8.0 HB2 ARG 109 - HA VAL 82 far 0 100 0 - 8.0-10.5 HB2 ARG 35 - HA VAL 71 far 0 49 0 - 8.8-12.8 HG LEU 116 - HA VAL 71 far 0 51 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2472 from aliabs.peaks (-1.11, 2.99, 66.39 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HA VAL 82 OK 100 100 100 100 2.4-2.6 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 58 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2473 from aliabs.peaks (0.44, 2.99, 66.39 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 82 + HA VAL 82 OK 100 100 100 100 2.0-2.4 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 58 0 - 7.1-7.7 QD2 LEU 132 - HA VAL 82 far 0 63 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2476 from aliabs.peaks (1.72, 2.99, 66.39 ppm; 4.27 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLU 81 + HA VAL 82 OK 98 99 100 100 3.7-4.8 6890/2.9=38, ~2437=33...(30) * HB2 LYS 85 + HA VAL 82 OK 89 100 90 99 3.5-5.6 2580=74, 6959/6949=62...(8) HB2 GLU 81 + HA VAL 82 OK 54 83 65 100 4.3-5.6 6890/2.9=36, ~2437=33...(28) HD2 LYS 86 - HA VAL 82 far 0 87 0 - 6.0-7.4 HG3 ARG 89 - HA VAL 82 far 0 99 0 - 7.0-11.4 HB3 ARG 109 - HA VAL 82 far 0 100 0 - 8.5-11.0 HB3 LEU 95 - HA VAL 71 far 0 47 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2477 from aliabs.peaks (1.86, 2.99, 66.39 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.99: HB3 LYS 76 + HA VAL 82 OK 99 99 100 100 3.3-4.7 8801/2492=75, ~8655=45...(26) * HB3 LYS 85 + HA VAL 82 OK 40 100 40 99 3.3-5.6 1.8/2580=70...(10) HG LEU 69 - HA VAL 71 far 0 56 0 - 8.0-8.7 HB3 LYS 76 - HA VAL 71 far 0 55 0 - 8.5-9.1 HB3 LEU 126 - HA VAL 82 far 0 100 0 - 8.7-11.4 HG LEU 69 - HA VAL 82 far 0 99 0 - 9.1-10.2 HB3 LEU 126 - HA VAL 71 far 0 57 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2478 from aliabs.peaks (3.14, 1.39, 30.17 ppm; 5.06 A): 4 out of 9 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 2.4-3.3 2364=100, 10006/2.1=93...(15) HA VAL 80 + HB VAL 82 OK 97 99 100 98 5.2-5.7 2411/6906=68...(9) HD2 ARG 109 + HB2 ARG 109 OK 36 36 100 100 2.5-4.1 3.6=100 HB3 PHE 106 + HB2 ARG 109 OK 29 52 55 100 4.8-7.1 3.0/3428=63, ~3539=54...(15) HA LEU 79 - HB2 ARG 109 far 3 66 5 - 5.9-9.2 HA VAL 80 - HB2 ARG 109 far 0 63 0 - 6.2-9.4 HB2 TYR 70 - HB2 ARG 35 far 0 77 0 - 7.7-12.6 HD2 ARG 109 - HB VAL 82 far 0 65 0 - 7.9-9.4 HB2 TYR 70 - HB VAL 82 far 0 99 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2479 from aliabs.peaks (7.63, 1.39, 30.17 ppm; 6.21 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 82 + HB VAL 82 OK 100 100 100 100 2.3-2.6 4.0=100 H VAL 82 - HB2 ARG 109 far 0 66 0 - 7.6-10.4 H LEU 66 - HB2 ARG 35 far 0 79 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 2480 from aliabs.peaks (2.99, 1.39, 30.17 ppm; 4.13 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 82 + HB VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASP 30 - HB2 ARG 35 lone 6 62 55 19 2.9-6.5 3.8/593=15, ~10922=3 HB3 TYR 27 - HB2 ARG 35 far 3 56 5 - 4.7-9.5 HE3 LYS 36 - HB2 ARG 35 far 0 39 0 - 5.8-10.2 HA VAL 82 - HB2 ARG 109 far 0 66 0 - 8.0-10.5 HA VAL 71 - HB2 ARG 35 far 0 74 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 2481 from aliabs.peaks (1.39, 1.39, 30.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 82 + HB VAL 82 OK 100 100 - 100 HB2 ARG 35 + HB2 ARG 35 OK 70 70 - 100 HB2 ARG 109 + HB2 ARG 109 OK 66 66 - 100 Peak 2482 from aliabs.peaks (-1.11, 1.39, 30.17 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 82 - HB2 ARG 109 far 0 66 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 2483 from aliabs.peaks (0.44, 1.39, 30.17 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HB2 ARG 109 far 0 34 0 - 5.8-8.6 QG2 VAL 82 - HB2 ARG 109 far 0 66 0 - 6.8-8.9 QD2 LEU 132 - HB VAL 82 far 0 63 0 - 7.4-8.5 HG2 LYS 114 - HB2 ARG 109 far 0 61 0 - 7.5-12.7 Violated in 0 structures by 0.00 A. Peak 2485 from aliabs.peaks (7.63, -1.11, 18.38 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + QG1 VAL 82 OK 100 100 100 100 3.7-3.8 4.0=100 H LEU 97 - QG1 VAL 82 far 0 73 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2486 from aliabs.peaks (2.99, -1.11, 18.38 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.4-2.6 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2487 from aliabs.peaks (1.39, -1.11, 18.38 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QG1 VAL 82 far 0 100 0 - 4.8-6.9 HG2 LYS 86 - QG1 VAL 82 far 0 100 0 - 6.0-7.3 HB2 LEU 69 - QG1 VAL 82 far 0 99 0 - 7.0-8.3 HG LEU 132 - QG1 VAL 82 far 0 93 0 - 8.9-10.5 HG LEU 116 - QG1 VAL 82 far 0 96 0 - 9.3-11.1 HG3 LYS 93 - QG1 VAL 82 far 0 76 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2488 from aliabs.peaks (-1.11, -1.11, 18.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG1 VAL 82 OK 100 100 - 100 Peak 2489 from aliabs.peaks (0.44, -1.11, 18.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG1 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 63 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 2491 from aliabs.peaks (7.63, 0.44, 24.59 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.0-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 2492 from aliabs.peaks (2.99, 0.44, 24.59 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.0-2.4 3.2=96, 2.9/6896=56...(23) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 2493 from aliabs.peaks (1.39, 0.44, 24.59 ppm; 3.15 A): 1 out of 11 assignments used, quality = 1.00: * HB VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 116 - HG2 LYS 114 far 0 83 0 - 6.7-8.9 HB2 ARG 109 - QG2 VAL 82 far 0 100 0 - 6.8-8.9 HB2 LEU 69 - QG2 VAL 82 far 0 99 0 - 6.9-8.3 HB2 ARG 109 - HG2 LYS 114 far 0 90 0 - 7.5-12.7 HG2 LYS 86 - QG2 VAL 82 far 0 100 0 - 7.5-9.1 HB3 ARG 49 - HG2 LYS 114 far 0 54 0 - 8.2-15.1 HG2 ARG 49 - HG2 LYS 114 far 0 89 0 - 9.1-14.0 HG LEU 116 - QG2 VAL 82 far 0 96 0 - 9.2-10.8 HG LEU 132 - QG2 VAL 82 far 0 93 0 - 9.6-10.6 HB2 LEU 69 - HG2 LYS 114 far 0 87 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2494 from aliabs.peaks (-1.11, 0.44, 24.59 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2495 from aliabs.peaks (0.44, 0.44, 24.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG2 VAL 82 OK 100 100 - 100 HG2 LYS 114 + HG2 LYS 114 OK 85 85 - 100 Peak 2496 from aliabs.peaks (7.90, 0.44, 24.59 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QG2 VAL 82 OK 100 100 100 100 3.9-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 2497 from aliabs.peaks (7.90, 3.67, 64.81 ppm; 6.01 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + HA ILE 83 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2498 from aliabs.peaks (3.67, 3.67, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HA ILE 83 OK 100 100 - 100 Peak 2499 from aliabs.peaks (1.77, 3.67, 64.81 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HA ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2500 from aliabs.peaks (0.86, 3.67, 64.81 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HA ILE 83 OK 100 100 100 100 2.3-2.5 2515=100, 2541/2539=49...(32) QG2 ILE 136 - HA ILE 83 far 0 60 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 2501 from aliabs.peaks (1.32, 3.67, 64.81 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + HA ILE 83 OK 100 100 100 100 2.8-3.3 3.8=100 HG2 LYS 85 - HA ILE 83 far 5 95 5 - 4.7-7.0 HG LEU 87 - HA ILE 83 far 0 97 0 - 5.8-8.3 HG LEU 79 - HA ILE 83 far 0 95 0 - 6.1-8.1 QB ALA 104 - HA ILE 83 far 0 65 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2502 from aliabs.peaks (1.93, 3.67, 64.81 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + HA ILE 83 OK 100 100 100 100 2.4-2.8 3.8=100 HB2 LYS 86 - HA ILE 83 far 0 99 0 - 4.8-6.1 HB ILE 136 - HA ILE 83 far 0 99 0 - 7.7-9.7 HB2 ARG 89 - HA ILE 83 far 0 100 0 - 9.0-10.6 HB3 ARG 89 - HA ILE 83 far 0 60 0 - 9.2-11.2 HB2 ARG 140 - HA ILE 83 far 0 100 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2503 from aliabs.peaks (0.68, 3.67, 64.81 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 3.7-3.9 2539=100, 2541/2515=73...(25) Violated in 20 structures by 0.22 A. Peak 2505 from aliabs.peaks (3.13, 1.77, 38.66 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.8-3.4 2412=100, 8742/3.2=84...(18) HA LEU 79 - HB ILE 83 far 10 99 10 - 5.4-6.0 HD2 ARG 109 - HB ILE 83 far 8 85 10 - 5.2-7.5 HA ALA 105 - HB ILE 83 far 0 65 0 - 8.9-10.5 HB3 PHE 106 - HB ILE 83 far 0 98 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 2507 from aliabs.peaks (3.67, 1.77, 38.66 ppm; 6.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2508 from aliabs.peaks (1.77, 1.77, 38.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HB ILE 83 OK 100 100 - 100 Peak 2509 from aliabs.peaks (0.86, 1.77, 38.66 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 136 - HB ILE 83 far 0 60 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 2510 from aliabs.peaks (1.32, 1.77, 38.66 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + HB ILE 83 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 79 + HB ILE 83 OK 94 95 100 100 4.4-6.0 2542/3.2=43, 2.1/9996=41...(23) HG2 LYS 85 - HB ILE 83 far 5 95 5 - 5.9-7.0 HG LEU 87 - HB ILE 83 far 0 97 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 2511 from aliabs.peaks (1.93, 1.77, 38.66 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 2.6-2.9 3.0=100 HB ILE 136 - HB ILE 83 far 0 99 0 - 6.2-7.7 HB2 LYS 86 - HB ILE 83 far 0 99 0 - 7.4-8.6 HB3 LEU 132 - HB ILE 83 far 0 98 0 - 7.4-8.1 HB2 ARG 140 - HB ILE 83 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2512 from aliabs.peaks (0.68, 1.77, 38.66 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HB ILE 83 OK 100 100 100 100 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 2514 from aliabs.peaks (7.90, 0.86, 16.44 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.8-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2515 from aliabs.peaks (3.67, 0.86, 16.44 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.5 2500=98, 2539/2541=46...(32) Violated in 0 structures by 0.00 A. Peak 2516 from aliabs.peaks (1.77, 0.86, 16.44 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2517 from aliabs.peaks (0.86, 0.86, 16.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 83 + QG2 ILE 83 OK 100 100 - 100 Peak 2518 from aliabs.peaks (1.32, 0.86, 16.44 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.0-2.2 3.2=100 HG LEU 79 - QG2 ILE 83 far 0 95 0 - 4.9-6.6 HG2 LYS 85 - QG2 ILE 83 far 0 95 0 - 5.7-7.0 HG LEU 87 - QG2 ILE 83 far 0 97 0 - 7.0-9.4 QB ALA 104 - QG2 ILE 83 far 0 65 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 2519 from aliabs.peaks (1.93, 0.86, 16.44 ppm; 3.50 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.9-3.2 3.2=100 HB ILE 136 + QG2 ILE 83 OK 59 99 60 99 3.9-5.6 2.9/11042=48...(24) HB2 LYS 86 - QG2 ILE 83 far 0 99 0 - 4.9-6.6 HB2 ARG 140 - QG2 ILE 83 far 0 100 0 - 6.1-7.2 HB3 LEU 132 - QG2 ILE 83 far 0 98 0 - 6.9-7.8 HB2 ARG 89 - QG2 ILE 83 far 0 100 0 - 9.5-11.2 HB3 ARG 89 - QG2 ILE 83 far 0 60 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2520 from aliabs.peaks (0.68, 0.86, 16.44 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.2-3.0 2541=100, 2.1/2518=45...(29) QD2 LEU 64 - QG2 ILE 83 far 0 63 0 - 9.6-10.5 Violated in 5 structures by 0.05 A. Peak 2523 from aliabs.peaks (3.67, 1.32, 27.86 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.8-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 2524 from aliabs.peaks (1.77, 1.32, 27.86 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2525 from aliabs.peaks (0.86, 1.32, 27.86 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.0-2.2 3.2=100 QG2 ILE 136 - HG12 ILE 83 poor 15 60 25 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 2526 from aliabs.peaks (1.32, 1.32, 27.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 83 + HG12 ILE 83 OK 100 100 - 100 Peak 2527 from aliabs.peaks (1.93, 1.32, 27.86 ppm; 5.10 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + HG12 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 136 - HG12 ILE 83 poor 20 99 20 - 5.5-7.3 HB2 LYS 86 - HG12 ILE 83 far 0 99 0 - 7.2-8.9 HB2 ARG 140 - HG12 ILE 83 far 0 100 0 - 8.0-10.4 HB3 LEU 132 - HG12 ILE 83 far 0 98 0 - 8.0-8.9 HB3 LEU 69 - HG12 ILE 83 far 0 73 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2528 from aliabs.peaks (0.68, 1.32, 27.86 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG12 ILE 83 far 0 63 0 - 9.6-10.7 HB3 LEU 116 - HG12 ILE 83 far 0 98 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 2531 from aliabs.peaks (3.67, 1.93, 27.86 ppm; 6.77 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.4-2.8 3.8=100 HA ILE 83 + HB2 LYS 86 OK 71 71 100 100 4.8-6.1 10011/3.0=100...(9) Violated in 0 structures by 0.00 A. Peak 2532 from aliabs.peaks (1.77, 1.93, 27.86 ppm; 4.89 A): 3 out of 5 assignments used, quality = 1.00: * HB ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 52 52 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 27 27 100 100 2.3-3.0 2.3=100 HB ILE 83 - HB2 LYS 86 far 0 71 0 - 7.4-8.6 HB3 ARG 55 - HG2 PRO 12 far 0 27 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 2533 from aliabs.peaks (0.86, 1.93, 27.86 ppm; 4.26 A): 1 out of 9 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.9-3.2 3.2=100 QG2 ILE 83 - HB2 LYS 86 far 4 71 5 - 4.9-6.6 QG2 ILE 136 - HG13 ILE 83 far 0 60 0 - 5.9-7.0 QD2 LEU 97 - HG2 PRO 12 far 0 26 0 - 6.9-19.2 QG2 ILE 56 - HG3 PRO 12 far 0 34 0 - 7.9-17.4 QD2 LEU 97 - HG3 PRO 12 far 0 50 0 - 8.1-20.2 QD1 ILE 101 - HG3 PRO 12 far 0 28 0 - 8.6-22.9 QG2 ILE 136 - HB2 LYS 86 far 0 36 0 - 9.2-10.8 QD1 LEU 64 - HG13 ILE 83 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2534 from aliabs.peaks (1.32, 1.93, 27.86 ppm; 4.38 A): 2 out of 11 assignments used, quality = 1.00: * HG12 ILE 83 + HG13 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 + HG13 ILE 83 OK 88 95 95 98 3.6-5.6 2542/2.1=44, ~2401=33...(25) HG LEU 87 - HB2 LYS 86 far 7 66 10 - 5.1-8.3 QB ALA 60 - HG2 PRO 12 far 1 24 5 - 4.8-20.6 QB ALA 60 - HG3 PRO 12 far 0 46 0 - 5.5-21.4 HG2 LYS 85 - HB2 LYS 86 far 0 63 0 - 6.2-7.8 HG2 LYS 85 - HG13 ILE 83 far 0 95 0 - 6.2-8.2 HG LEU 87 - HG13 ILE 83 far 0 97 0 - 6.8-9.1 HG12 ILE 83 - HB2 LYS 86 far 0 71 0 - 7.2-8.9 QB ALA 104 - HB2 LYS 86 far 0 39 0 - 7.5-10.3 QB ALA 104 - HG13 ILE 83 far 0 65 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2535 from aliabs.peaks (1.93, 1.93, 27.86 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HG13 ILE 83 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 69 69 - 100 HG3 PRO 12 + HG3 PRO 12 OK 57 57 - 100 HG2 PRO 52 + HG2 PRO 52 OK 50 50 - 100 HG2 PRO 12 + HG2 PRO 12 OK 22 22 - 100 Peak 2536 from aliabs.peaks (0.68, 1.93, 27.86 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 83 - HB2 LYS 86 far 0 71 0 - 7.6-8.9 HB3 LEU 116 - HG13 ILE 83 far 0 98 0 - 9.2-12.3 QD2 LEU 64 - HG13 ILE 83 far 0 63 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2538 from aliabs.peaks (7.90, 0.68, 15.18 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.4-3.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 2539 from aliabs.peaks (3.67, 0.68, 15.18 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 3.7-3.9 2503=85, 2515/2541=67...(25) Violated in 20 structures by 0.41 A. Peak 2540 from aliabs.peaks (1.77, 0.68, 15.18 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 2541 from aliabs.peaks (0.86, 0.68, 15.18 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.2-3.0 2520=100, 2518/2.1=46...(29) QG2 ILE 136 - QD1 ILE 83 far 0 60 0 - 4.2-5.3 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 8.7-9.3 Violated in 5 structures by 0.04 A. Peak 2542 from aliabs.peaks (1.32, 0.68, 15.18 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 79 + QD1 ILE 83 OK 86 95 100 91 1.8-3.5 10979/10018=22...(23) HG2 LYS 85 - QD1 ILE 83 far 0 95 0 - 6.3-7.7 HG LEU 87 - QD1 ILE 83 far 0 97 0 - 6.9-9.3 QB ALA 104 - QD1 ILE 83 far 0 65 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2543 from aliabs.peaks (1.93, 0.68, 15.18 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 136 - QD1 ILE 83 far 0 99 0 - 4.6-6.4 HB3 LEU 132 - QD1 ILE 83 far 0 98 0 - 5.1-5.9 HB2 LYS 86 - QD1 ILE 83 far 0 99 0 - 7.6-8.9 HB2 ARG 140 - QD1 ILE 83 far 0 100 0 - 7.9-9.5 HB3 LEU 69 - QD1 ILE 83 far 0 73 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 2544 from aliabs.peaks (0.68, 0.68, 15.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QD1 ILE 83 OK 100 100 - 100 Peak 2547 from aliabs.peaks (4.43, 4.43, 55.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HA ASN 84 OK 100 100 - 100 Peak 2548 from aliabs.peaks (2.72, 4.43, 55.60 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HA ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 60 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2549 from aliabs.peaks (2.79, 4.43, 55.60 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HA ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ASN 139 - HA ASN 84 far 0 97 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 2553 from aliabs.peaks (4.03, 2.72, 37.77 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HB2 ASN 84 OK 100 100 100 100 2.3-4.1 2439=100, 2561/1.8=77...(11) Violated in 0 structures by 0.00 A. Peak 2555 from aliabs.peaks (4.43, 2.72, 37.77 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2556 from aliabs.peaks (2.72, 2.72, 37.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 84 + HB2 ASN 84 OK 100 100 - 100 Peak 2557 from aliabs.peaks (2.79, 2.72, 37.77 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB2 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 139 - HB2 ASN 84 far 0 97 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2561 from aliabs.peaks (4.03, 2.79, 37.77 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 81 + HB3 ASN 84 OK 100 100 100 100 2.3-4.2 2439/1.8=82...(10) HA LYS 123 - HB3 TYR 119 far 0 76 0 - 6.0-9.0 HA GLU 122 - HB3 TYR 119 far 0 61 0 - 6.8-8.1 HA LYS 114 - HB3 TYR 119 far 0 39 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2563 from aliabs.peaks (4.43, 2.79, 37.77 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2564 from aliabs.peaks (2.72, 2.79, 37.77 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ASN 84 + HB3 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB3 TYR 119 far 0 76 0 - 5.0-9.9 HB3 TYR 70 - HB3 TYR 119 far 0 75 0 - 5.1-7.7 HB3 GLU 120 - HB3 TYR 119 far 0 76 0 - 5.3-6.5 HB3 CYS 121 - HB3 TYR 119 far 0 65 0 - 6.9-9.3 HG3 MET 113 - HB3 TYR 119 far 0 49 0 - 9.2-12.1 HB3 PHE 43 - HB3 TYR 119 far 0 54 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2565 from aliabs.peaks (2.79, 2.79, 37.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB3 ASN 84 OK 100 100 - 100 HB3 TYR 119 + HB3 TYR 119 OK 70 70 - 100 Peak 2570 from aliabs.peaks (4.23, 4.23, 55.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HA LYS 85 OK 100 100 - 100 Peak 2571 from aliabs.peaks (1.72, 4.23, 55.53 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 86 + HA LYS 85 OK 21 87 30 82 2.6-5.2 2725/3.6=34...(9) HB3 GLU 81 - HA LYS 85 far 0 99 0 - 6.1-8.5 HB2 GLU 81 - HA LYS 85 far 0 83 0 - 7.5-8.7 HG3 ARG 89 - HA LYS 85 far 0 99 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 2572 from aliabs.peaks (1.86, 4.23, 55.53 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2573 from aliabs.peaks (1.33, 4.23, 55.53 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-3.6 2605=100, 1.8/2574=69...(42) HG LEU 87 - HA LYS 85 far 0 76 0 - 4.5-7.9 HD3 LYS 76 - HA LYS 85 far 0 71 0 - 8.5-11.7 HG12 ILE 83 - HA LYS 85 far 0 95 0 - 9.1-9.7 Violated in 3 structures by 0.02 A. Peak 2574 from aliabs.peaks (1.53, 4.23, 55.53 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.6-4.0 2616=100, 1.8/2573=86...(45) QB ALA 135 - HA LYS 85 far 0 98 0 - 6.5-7.6 HG3 LYS 76 - HA LYS 85 far 0 100 0 - 8.3-9.9 HD2 LYS 76 - HA LYS 85 far 0 92 0 - 8.7-11.5 Violated in 19 structures by 0.18 A. Peak 2575 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.98: * HD2 LYS 85 + HA LYS 85 OK 90 100 90 100 3.6-5.4 3.0/2573=74, 3.0/2616=68...(44) HD3 LYS 85 + HA LYS 85 OK 84 99 85 100 3.7-5.4 3.0/2573=74, 3.0/2616=68...(43) QB ALA 135 - HA LYS 85 far 0 63 0 - 6.5-7.6 HD2 LYS 76 - HA LYS 85 far 0 78 0 - 8.7-11.5 Violated in 3 structures by 0.05 A. Peak 2576 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 3.93 A): 2 out of 2 assignments used, quality = 0.95: * HD3 LYS 85 + HA LYS 85 OK 80 100 80 100 3.7-5.4 3.0/2573=73, 3.0/2616=66...(43) HD2 LYS 85 + HA LYS 85 OK 74 99 75 100 3.6-5.4 3.0/2573=73, 3.0/2616=66...(44) Violated in 3 structures by 0.06 A. Peak 2577 from aliabs.peaks (2.95, 4.23, 55.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.5-6.0 5.8=100 HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.6-6.4 5.8=100 Violated in 0 structures by 0.00 A. Peak 2578 from aliabs.peaks (2.94, 4.23, 55.53 ppm; 5.78 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.6-6.4 5.8=98, 3.5/2573=98...(43) HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.5-6.0 5.8=98, 3.5/2573=98...(43) Violated in 0 structures by 0.00 A. Peak 2580 from aliabs.peaks (2.99, 1.72, 31.43 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + HB2 LYS 85 OK 100 100 100 100 3.5-5.6 6949/6959=73...(8) Violated in 5 structures by 0.10 A. Peak 2582 from aliabs.peaks (4.23, 1.72, 31.43 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2583 from aliabs.peaks (1.72, 1.72, 31.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 85 + HB2 LYS 85 OK 100 100 - 100 Peak 2584 from aliabs.peaks (1.86, 1.72, 31.43 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 76 - HB2 LYS 85 far 0 99 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 2585 from aliabs.peaks (1.33, 1.72, 31.43 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 + HB2 LYS 85 OK 57 76 75 100 1.8-7.0 7003/6996=49...(36) HD3 LYS 76 - HB2 LYS 85 far 0 71 0 - 5.5-9.7 HG12 ILE 83 - HB2 LYS 85 far 0 95 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 2586 from aliabs.peaks (1.53, 1.72, 31.43 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 - HB2 LYS 85 far 0 92 0 - 5.8-9.8 HG3 LYS 76 - HB2 LYS 85 far 0 100 0 - 6.1-8.5 QB ALA 135 - HB2 LYS 85 far 0 98 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 2587 from aliabs.peaks (1.57, 1.72, 31.43 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.8-4.0 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.3-4.0 3.6=100 HD2 LYS 76 - HB2 LYS 85 far 0 78 0 - 5.8-9.8 QB ALA 135 - HB2 LYS 85 far 0 63 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 2588 from aliabs.peaks (1.57, 1.72, 31.43 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.3-4.0 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.8-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2594 from aliabs.peaks (4.23, 1.86, 31.43 ppm; 4.62 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HA PHE 45 + HB2 LYS 48 OK 59 65 90 100 4.6-5.6 1020/1.8=87...(9) HA PHE 45 + HB3 LYS 48 OK 57 58 100 100 3.2-4.4 1020=91, 10469/2.9=59...(11) HA2 GLY 50 - HB2 LYS 48 far 0 49 0 - 6.8-7.8 HA2 GLY 50 - HB3 LYS 48 far 0 43 0 - 7.2-8.3 HA LYS 85 - HB3 LYS 76 far 0 91 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2595 from aliabs.peaks (1.72, 1.86, 31.43 ppm; 3.41 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB3 LYS 76 OK 21 87 50 48 3.4-5.7 707=15, 11010/8801=15...(5) HB2 GLU 81 - HB3 LYS 76 far 3 70 5 - 4.2-6.5 HD2 LYS 86 - HB3 LYS 85 far 0 87 0 - 4.6-7.1 HB3 GLU 81 - HB3 LYS 85 far 0 99 0 - 4.9-7.8 HB2 ARG 49 - HB3 LYS 48 far 0 44 0 - 5.6-7.2 HB2 ARG 49 - HB2 LYS 48 far 0 51 0 - 5.6-7.0 HB2 LYS 85 - HB3 LYS 76 far 0 91 0 - 5.7-7.8 HB2 GLU 81 - HB3 LYS 85 far 0 83 0 - 6.6-8.2 HG3 ARG 89 - HB3 LYS 76 far 0 89 0 - 8.2-12.5 HG3 ARG 89 - HB3 LYS 85 far 0 99 0 - 8.5-13.0 HD2 LYS 86 - HB3 LYS 76 far 0 74 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2596 from aliabs.peaks (1.86, 1.86, 31.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HB3 LYS 85 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 88 88 - 100 HB2 LYS 48 + HB2 LYS 48 OK 74 74 - 100 HB3 LYS 48 + HB3 LYS 48 OK 62 62 - 100 Peak 2597 from aliabs.peaks (1.33, 1.86, 31.43 ppm; 4.26 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 87 + HB3 LYS 85 OK 64 76 85 100 3.3-6.8 2.1/8897=54, 2.1/8891=46...(30) HG LEU 87 + HB3 LYS 76 OK 63 63 100 100 4.3-5.2 ~10772=59, ~11145=57...(33) HD3 LYS 76 + HB3 LYS 76 OK 58 58 100 100 3.0-4.2 3.5=100 HB3 ARG 49 - HB2 LYS 48 far 0 37 0 - 5.4-7.1 HG2 LYS 85 - HB3 LYS 76 far 0 91 0 - 5.4-7.8 HB3 ARG 49 - HB3 LYS 48 far 0 32 0 - 5.8-7.3 HD3 LYS 76 - HB3 LYS 85 far 0 71 0 - 5.8-10.1 HG LEU 79 - HB3 LYS 76 far 0 56 0 - 8.8-10.3 HG12 ILE 83 - HB3 LYS 85 far 0 95 0 - 8.9-10.7 HG12 ILE 83 - HB3 LYS 76 far 0 82 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2598 from aliabs.peaks (1.53, 1.86, 31.43 ppm; 5.11 A): 4 out of 9 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 90 90 100 100 2.2-2.8 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 79 79 100 100 2.0-3.9 3.5=100 HG3 LYS 85 + HB3 LYS 76 OK 57 91 85 74 4.4-6.2 10049/8891=21...(12) HG3 LYS 76 - HB3 LYS 85 far 5 100 5 - 5.4-8.6 HD2 LYS 76 - HB3 LYS 85 far 0 92 0 - 6.8-9.7 QB ALA 135 - HB3 LYS 85 far 0 98 0 - 7.7-8.6 HB3 LEU 79 - HB3 LYS 76 far 0 70 0 - 8.0-9.5 QB ALA 135 - HB3 LYS 76 far 0 87 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2599 from aliabs.peaks (1.57, 1.86, 31.43 ppm; 5.04 A): 3 out of 13 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.1-4.0 3.6=100 HD3 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.0-3.6 3.6=100 HD2 LYS 76 + HB3 LYS 76 OK 65 65 100 100 2.0-3.9 3.5=100 HD2 LYS 85 - HB3 LYS 76 poor 17 91 25 74 3.8-8.5 8818/2477=44, ~11509=17...(11) HD3 LYS 85 - HB3 LYS 76 far 13 87 15 - 3.6-8.2 HD2 LYS 76 - HB3 LYS 85 far 0 78 0 - 6.8-9.7 HB2 LEU 126 - HB3 LYS 76 far 0 90 0 - 7.7-10.1 QB ALA 135 - HB3 LYS 85 far 0 63 0 - 7.7-8.6 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 7.9-9.1 HB3 LEU 79 - HB3 LYS 76 far 0 75 0 - 8.0-9.5 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 8.8-9.8 HG3 ARG 109 - HB3 LYS 85 far 0 96 0 - 9.5-14.1 HG3 ARG 109 - HB3 LYS 76 far 0 83 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2600 from aliabs.peaks (1.57, 1.86, 31.43 ppm; 4.97 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-3.6 3.6=100 HD2 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.1-4.0 3.6=100 HD2 LYS 85 - HB3 LYS 76 poor 17 87 20 - 3.8-8.5 HD3 LYS 85 - HB3 LYS 76 far 14 91 15 - 3.6-8.2 HB2 LEU 126 - HB3 LYS 76 far 0 89 0 - 7.7-10.1 HB2 LEU 79 - HB3 LYS 76 far 0 67 0 - 7.9-9.1 HB3 LEU 79 - HB3 LYS 76 far 0 58 0 - 8.0-9.5 HG3 ARG 109 - HB3 LYS 85 far 0 100 0 - 9.5-14.1 HG3 ARG 109 - HB3 LYS 76 far 0 90 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2601 from aliabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 74 91 95 86 3.8-8.3 11509/2.9=40, ~11509=18...(17) HE2 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.7-4.8 4.9=100 HE3 LYS 85 + HB3 LYS 76 OK 72 89 95 85 3.9-8.7 ~11509=35, 11509/2.9=21...(16) HE2 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.6-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 2602 from aliabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.7-4.8 4.9=100 HE3 LYS 85 + HB3 LYS 76 OK 73 91 95 85 3.9-8.7 ~11509=35, 11509/2.9=21...(16) HE2 LYS 85 + HB3 LYS 76 OK 73 89 95 86 3.8-8.3 11509/2.9=40, ~11509=18...(17) HE2 LYS 48 + HB2 LYS 48 OK 72 72 100 100 2.3-4.5 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 63 63 100 100 2.6-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 2605 from aliabs.peaks (4.23, 1.33, 25.93 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.8-3.6 2573=100, 2574/1.8=69...(42) Violated in 3 structures by 0.02 A. Peak 2606 from aliabs.peaks (1.72, 1.33, 25.93 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 81 + HG2 LYS 85 OK 53 99 55 97 3.5-5.6 3.0/8780=36, 3.0/8787=32...(23) HD2 LYS 86 - HG2 LYS 85 far 0 87 0 - 5.0-6.7 HB2 GLU 81 - HG2 LYS 85 far 0 83 0 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 2607 from aliabs.peaks (1.86, 1.33, 25.93 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 76 - HG2 LYS 85 far 0 99 0 - 5.4-7.8 HB3 LEU 126 - HG2 LYS 85 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2608 from aliabs.peaks (1.33, 1.33, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 85 + HG2 LYS 85 OK 100 100 - 100 Peak 2609 from aliabs.peaks (1.53, 1.33, 25.93 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 135 - HG2 LYS 85 far 0 98 0 - 6.0-6.9 HG3 LYS 76 - HG2 LYS 85 far 0 100 0 - 6.0-9.1 HD2 LYS 76 - HG2 LYS 85 far 0 92 0 - 7.5-10.4 HB3 LEU 79 - HG2 LYS 85 far 0 83 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2610 from aliabs.peaks (1.57, 1.33, 25.93 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.2-2.9 3.0=100 QB ALA 135 - HG2 LYS 85 far 0 63 0 - 6.0-6.9 HD2 LYS 76 - HG2 LYS 85 far 0 78 0 - 7.5-10.4 HG2 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.0-12.5 HG3 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.6-13.1 HB3 LEU 79 - HG2 LYS 85 far 0 89 0 - 9.6-11.0 HB2 LEU 79 - HG2 LYS 85 far 0 60 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2611 from aliabs.peaks (1.57, 1.33, 25.93 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.0-12.5 HG3 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.6-13.1 HB3 LEU 79 - HG2 LYS 85 far 0 71 0 - 9.6-11.0 HB2 LEU 79 - HG2 LYS 85 far 0 81 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2612 from aliabs.peaks (2.95, 1.33, 25.93 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2613 from aliabs.peaks (2.94, 1.33, 25.93 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2616 from aliabs.peaks (4.23, 1.53, 25.93 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.6-4.0 2574=100, 2573/1.8=89...(45) Violated in 19 structures by 0.07 A. Peak 2617 from aliabs.peaks (1.72, 1.53, 25.93 ppm; 3.57 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HG3 LYS 85 OK 77 99 80 97 2.2-6.5 3.0/8779=50, ~8780=26...(25) HB2 GLU 81 + HG3 LYS 85 OK 24 83 30 98 3.7-7.1 3.0/8779=50, ~8780=26...(36) HD2 LYS 86 - HG3 LYS 85 far 0 87 0 - 5.8-7.1 HG3 ARG 89 - HG3 LYS 85 far 0 99 0 - 8.9-13.2 HB3 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2618 from aliabs.peaks (1.86, 1.53, 25.93 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 76 - HG3 LYS 85 far 5 99 5 - 4.4-6.2 HB3 LEU 126 - HG3 LYS 85 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 2619 from aliabs.peaks (1.33, 1.53, 25.93 ppm; 3.01 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 + HG3 LYS 85 OK 52 76 70 97 2.8-6.6 ~10040=31, 2.1/10041=23...(39) HD3 LYS 76 - HG3 LYS 85 far 0 71 0 - 5.8-9.2 HG12 ILE 83 - HG3 LYS 85 far 0 95 0 - 8.1-8.9 HG LEU 79 - HG3 LYS 85 far 0 68 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2620 from aliabs.peaks (1.53, 1.53, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 85 + HG3 LYS 85 OK 100 100 - 100 Peak 2621 from aliabs.peaks (1.57, 1.53, 25.93 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 LYS 76 - HG3 LYS 85 far 0 78 0 - 6.3-8.8 QB ALA 135 - HG3 LYS 85 far 0 63 0 - 6.4-8.3 HG3 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.3-12.6 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.4-10.7 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.5-12.7 HB2 LEU 79 - HG3 LYS 85 far 0 60 0 - 9.7-10.6 HG2 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2622 from aliabs.peaks (1.57, 1.53, 25.93 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.3-12.6 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.4-10.7 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.5-12.7 HB2 LEU 79 - HG3 LYS 85 far 0 81 0 - 9.7-10.6 HG2 ARG 109 - HG3 LYS 85 far 0 96 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2623 from aliabs.peaks (2.95, 1.53, 25.93 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-4.1 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2624 from aliabs.peaks (2.94, 1.53, 25.93 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2627 from aliabs.peaks (4.23, 1.57, 28.74 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 85 + HD2 LYS 85 OK 100 100 100 100 3.6-5.4 2573/3.0=89, 2574/3.0=84...(44) HA LYS 85 + HD3 LYS 85 OK 96 96 100 100 3.7-5.4 2573/3.0=89, 2574/3.0=84...(43) Violated in 0 structures by 0.00 A. Peak 2628 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.71 A): 4 out of 9 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.8-4.0 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-4.0 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 54 99 55 99 3.5-6.8 3.0/8786=26...(31) HB3 GLU 81 + HD3 LYS 85 OK 27 93 30 99 2.7-6.4 ~8779=23, 2617/3.0=23...(30) HB2 GLU 81 - HD3 LYS 85 far 4 75 5 - 4.4-7.1 HB2 GLU 81 - HD2 LYS 85 far 0 83 0 - 4.7-7.0 HD2 LYS 86 - HD3 LYS 85 far 0 79 0 - 6.3-9.1 HD2 LYS 86 - HD2 LYS 85 far 0 87 0 - 7.0-9.1 HG3 ARG 89 - HD2 LYS 85 far 0 99 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 2629 from aliabs.peaks (1.86, 1.57, 28.74 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.1-4.0 3.6=100 HB3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.0-3.6 3.6=100 HB3 LYS 76 - HD2 LYS 85 far 15 99 15 - 3.8-8.5 HB3 LYS 76 - HD3 LYS 85 far 9 93 10 - 3.6-8.2 HB3 LEU 126 - HD3 LYS 85 far 0 95 0 - 8.6-12.7 HB3 LEU 126 - HD2 LYS 85 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2630 from aliabs.peaks (1.33, 1.57, 28.74 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-2.9 3.0=100 HG LEU 87 - HD2 LYS 85 poor 15 76 20 - 4.1-7.3 HG LEU 87 - HD3 LYS 85 far 7 68 10 - 4.2-7.3 HD3 LYS 76 - HD2 LYS 85 far 4 71 5 - 4.3-11.0 HD3 LYS 76 - HD3 LYS 85 far 0 63 0 - 5.0-10.5 HG12 ILE 83 - HD3 LYS 85 far 0 87 0 - 9.0-11.5 HG LEU 79 - HD3 LYS 85 far 0 61 0 - 9.2-12.5 HG12 ILE 83 - HD2 LYS 85 far 0 95 0 - 9.5-11.6 HG LEU 79 - HD2 LYS 85 far 0 68 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2631 from aliabs.peaks (1.53, 1.57, 28.74 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 9 95 10 - 4.7-9.2 HG3 LYS 76 - HD2 LYS 85 far 5 100 5 - 4.4-9.7 HD2 LYS 76 - HD3 LYS 85 far 0 84 0 - 5.7-9.2 HD2 LYS 76 - HD2 LYS 85 far 0 92 0 - 5.9-10.2 QB ALA 135 - HD3 LYS 85 far 0 92 0 - 7.5-9.0 QB ALA 135 - HD2 LYS 85 far 0 98 0 - 7.5-8.9 HB3 LEU 79 - HD3 LYS 85 far 0 75 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2632 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 85 + HD2 LYS 85 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 93 93 - 100 Peak 2633 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 85 + HD2 LYS 85 OK 99 99 - 100 HD3 LYS 85 + HD3 LYS 85 OK 96 96 - 100 Reference assignment not found: HD3 LYS 85 - HD2 LYS 85 Peak 2634 from aliabs.peaks (2.95, 1.57, 28.74 ppm; 5.09 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2635 from aliabs.peaks (2.94, 1.57, 28.74 ppm; 3.75 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2638 from aliabs.peaks (4.23, 1.57, 28.74 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 85 + HD3 LYS 85 OK 100 100 100 100 3.7-5.4 2573/3.0=93, 2574/3.0=89...(43) HA LYS 85 + HD2 LYS 85 OK 96 96 100 100 3.6-5.4 2573/3.0=93, 2574/3.0=89...(44) Violated in 0 structures by 0.00 A. Peak 2639 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.63 A): 4 out of 9 assignments used, quality = 1.00: * HB2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-4.0 3.6=100 HB2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.8-4.0 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 46 93 50 99 3.5-6.8 2617/3.0=22, ~8779=22...(31) HB3 GLU 81 + HD3 LYS 85 OK 29 99 30 98 2.7-6.4 2617/3.0=22, ~8779=22...(30) HB2 GLU 81 - HD3 LYS 85 far 4 83 5 - 4.4-7.1 HB2 GLU 81 - HD2 LYS 85 far 0 75 0 - 4.7-7.0 HD2 LYS 86 - HD3 LYS 85 far 0 87 0 - 6.3-9.1 HD2 LYS 86 - HD2 LYS 85 far 0 79 0 - 7.0-9.1 HG3 ARG 89 - HD2 LYS 85 far 0 94 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 2640 from aliabs.peaks (1.86, 1.57, 28.74 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.0-3.6 3.6=100 HB3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.1-4.0 3.6=100 HB3 LYS 76 - HD3 LYS 85 far 10 99 10 - 3.6-8.2 HB3 LYS 76 - HD2 LYS 85 far 5 93 5 - 3.8-8.5 HB3 LEU 126 - HD3 LYS 85 far 0 100 0 - 8.6-12.7 HB3 LEU 126 - HD2 LYS 85 far 0 95 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2641 from aliabs.peaks (1.33, 1.57, 28.74 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG LEU 87 - HD2 LYS 85 poor 14 68 20 - 4.1-7.3 HG LEU 87 - HD3 LYS 85 far 8 76 10 - 4.2-7.3 HD3 LYS 76 - HD2 LYS 85 far 3 63 5 - 4.3-11.0 HD3 LYS 76 - HD3 LYS 85 far 0 71 0 - 5.0-10.5 HG12 ILE 83 - HD3 LYS 85 far 0 95 0 - 9.0-11.5 HG LEU 79 - HD3 LYS 85 far 0 68 0 - 9.2-12.5 HG12 ILE 83 - HD2 LYS 85 far 0 87 0 - 9.5-11.6 HG LEU 79 - HD2 LYS 85 far 0 61 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2642 from aliabs.peaks (1.53, 1.57, 28.74 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 10 100 10 - 4.7-9.2 HG3 LYS 76 - HD2 LYS 85 far 5 95 5 - 4.4-9.7 HD2 LYS 76 - HD3 LYS 85 far 0 92 0 - 5.7-9.2 HD2 LYS 76 - HD2 LYS 85 far 0 84 0 - 5.9-10.2 QB ALA 135 - HD3 LYS 85 far 0 98 0 - 7.5-9.0 QB ALA 135 - HD2 LYS 85 far 0 92 0 - 7.5-8.9 HB3 LEU 79 - HD3 LYS 85 far 0 83 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2643 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 85 + HD3 LYS 85 OK 99 99 - 100 HD2 LYS 85 + HD2 LYS 85 OK 96 96 - 100 Reference assignment not found: HD2 LYS 85 - HD3 LYS 85 Peak 2644 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 85 + HD3 LYS 85 OK 100 100 - 100 HD2 LYS 85 + HD2 LYS 85 OK 93 93 - 100 Peak 2645 from aliabs.peaks (2.95, 1.57, 28.74 ppm; 4.82 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2646 from aliabs.peaks (2.94, 1.57, 28.74 ppm; 3.57 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2649 from aliabs.peaks (4.23, 2.95, 41.80 ppm; 4.78 A): 6 out of 10 assignments used, quality = 1.00: HA LYS 85 + HE3 LYS 85 OK 89 99 90 100 3.6-6.4 2573/3.5=85, 2574/3.5=80...(43) HA LYS 93 + HE3 LYS 93 OK 86 91 95 100 4.1-5.8 3017/3.0=81, 3016/3.0=78...(33) HA LYS 93 + HE2 LYS 93 OK 84 99 85 100 4.2-5.8 3017/3.0=81, 3016/3.0=78...(33) HA PHE 45 + HE3 LYS 48 OK 60 94 65 97 2.2-6.7 10469/3.6=56...(8) HA PHE 45 + HE2 LYS 48 OK 55 94 60 97 2.0-7.0 10469/3.6=56...(8) * HA LYS 85 + HE2 LYS 85 OK 50 100 50 100 4.5-6.0 2573/3.5=85, 2574/3.5=80...(43) HB THR 92 - HE2 LYS 93 far 0 83 0 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 73 0 - 7.0-9.3 HA2 GLY 50 - HE3 LYS 48 far 0 75 0 - 9.0-11.8 HA2 GLY 50 - HE2 LYS 48 far 0 75 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2650 from aliabs.peaks (1.72, 2.95, 41.80 ppm; 4.37 A): 7 out of 18 assignments used, quality = 1.00: * HB2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.3-5.1 4.8=74, 2639/2.9=35...(53) HB2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-4.9 4.8=74, 2639/2.9=35...(54) HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 87 87 100 100 2.3-3.0 3.0=100 HB3 GLU 81 + HE2 LYS 85 OK 73 99 75 99 2.4-6.9 ~8779=29, ~8779=28...(24) HB3 GLU 81 + HE3 LYS 85 OK 67 97 70 99 2.4-7.1 ~8779=29, ~8779=28...(24) HB2 GLU 81 + HE2 LYS 85 OK 37 83 45 100 4.0-7.3 ~8779=29, ~8779=28...(33) HB2 GLU 81 - HE3 LYS 85 poor 16 80 20 - 4.0-7.5 HG3 ARG 89 - HE2 LYS 93 far 5 99 5 - 3.9-10.6 HG3 ARG 89 - HE3 LYS 93 far 5 92 5 - 5.2-10.9 HB2 ARG 49 - HE3 LYS 48 far 0 78 0 - 5.6-10.5 HB2 ARG 49 - HE2 LYS 48 far 0 78 0 - 6.4-10.0 HD2 LYS 86 - HE3 LYS 85 far 0 84 0 - 6.9-10.1 HD2 LYS 86 - HE2 LYS 85 far 0 87 0 - 8.0-10.0 HG3 ARG 89 - HE3 LYS 85 far 0 98 0 - 8.1-15.6 HB3 LEU 95 - HE3 LYS 93 far 0 81 0 - 9.0-11.8 HB3 LEU 95 - HE2 LYS 93 far 0 90 0 - 9.7-12.6 HG3 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2651 from aliabs.peaks (1.86, 2.95, 41.80 ppm; 4.57 A): 12 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=84, 2640/2.9=42...(54) HB2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-4.5 4.9=82, 2.9/1232=46...(49) HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=82, 2.9/1191=43...(49) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-4.6 4.8=84, 2640/2.9=42...(54) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.6-4.6 4.9=82, 2.9/1232=46...(52) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.6-4.7 4.9=82, 2.9/1191=43...(52) HB2 LYS 93 + HE2 LYS 93 OK 72 76 95 100 3.7-5.5 5.1=70, ~3070=58...(59) HB3 LYS 93 + HE2 LYS 93 OK 71 71 100 100 4.0-4.9 5.1=70, ~3069=61...(59) HB2 LYS 93 + HE3 LYS 93 OK 66 66 100 100 3.7-5.1 5.1=70, ~3070=58...(60) HB3 LYS 93 + HE3 LYS 93 OK 59 62 95 100 3.9-5.5 5.1=70, ~3069=61...(59) HB3 LYS 76 + HE2 LYS 85 OK 49 99 70 71 3.8-8.3 2.9/11509=25...(17) HB3 LYS 76 + HE3 LYS 85 OK 37 97 55 69 3.9-8.7 ~11509=18, 2.9/11509=13...(16) HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2652 from aliabs.peaks (1.33, 2.95, 41.80 ppm; 3.47 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 85 + HE2 LYS 85 OK 99 100 100 99 2.2-4.2 3.5=99 HG2 LYS 85 + HE3 LYS 85 OK 98 99 100 99 2.2-4.2 3.5=99 HG LEU 87 + HE3 LYS 85 OK 35 73 50 95 2.9-7.3 ~10040=22, 2.1/8895=18...(29) HG LEU 87 + HE2 LYS 85 OK 29 76 40 95 2.9-7.3 ~10040=22, 2.1/8895=21...(29) HD3 LYS 76 - HE2 LYS 85 far 4 71 5 - 3.7-11.0 HD3 LYS 76 - HE3 LYS 85 far 0 68 0 - 4.6-11.4 HB3 ARG 49 - HE3 LYS 48 far 0 60 0 - 5.9-10.4 HB3 ARG 49 - HE2 LYS 48 far 0 60 0 - 6.6-10.2 QB ALA 60 - HE2 LYS 93 far 0 100 0 - 7.8-12.5 QB ALA 60 - HE3 LYS 93 far 0 93 0 - 8.8-12.8 HD3 LYS 76 - HE2 LYS 93 far 0 71 0 - 9.3-13.5 HD3 LYS 76 - HE3 LYS 93 far 0 62 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2653 from aliabs.peaks (1.53, 2.95, 41.80 ppm; 3.55 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-4.1 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-3.7 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.3-4.0 3.8=82, 3052/3.0=65...(39) HG2 LYS 93 + HE3 LYS 93 OK 88 88 100 100 2.7-4.0 3.8=82, 3052/3.0=65...(39) HG3 LYS 76 - HE2 LYS 85 far 5 100 5 - 4.4-9.8 HD2 LYS 76 - HE3 LYS 85 far 0 89 0 - 4.8-10.1 HD2 LYS 76 - HE2 LYS 85 far 0 92 0 - 4.8-9.9 HG3 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 98 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 96 0 - 7.6-9.6 HB2 GLU 122 - HE3 LYS 48 far 0 100 0 - 8.4-16.3 HB2 GLU 122 - HE2 LYS 48 far 0 100 0 - 8.9-16.0 HB3 LEU 79 - HE3 LYS 85 far 0 80 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2654 from aliabs.peaks (1.57, 2.95, 41.80 ppm; 3.53 A): 6 out of 13 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HG2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 2.3-4.0 3.8=81, 3082/3.0=45...(39) HG2 LYS 93 + HE3 LYS 93 OK 59 59 100 100 2.7-4.0 3.8=81, 3082/3.0=45...(39) HD2 LYS 76 - HE3 LYS 85 far 0 75 0 - 4.8-10.1 HD2 LYS 76 - HE2 LYS 85 far 0 78 0 - 4.8-9.9 QB ALA 135 - HE2 LYS 85 far 0 63 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 60 0 - 7.6-9.6 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 100 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 86 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2655 from aliabs.peaks (1.57, 2.95, 41.80 ppm; 3.52 A): 4 out of 7 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HB2 LEU 126 - HE3 LYS 85 far 0 98 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 68 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2656 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 90 90 - 100 Peak 2657 from aliabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 93 93 - 100 Reference assignment not found: HE3 LYS 85 - HE2 LYS 85 Peak 2660 from aliabs.peaks (4.23, 2.94, 41.80 ppm; 5.31 A): 6 out of 10 assignments used, quality = 1.00: HA LYS 85 + HE2 LYS 85 OK 99 99 100 100 4.5-6.0 2573/3.5=94, 2574/3.5=90...(43) HA LYS 93 + HE3 LYS 93 OK 97 97 100 100 4.1-5.8 3017/3.0=90, 3016/3.0=88...(33) HA LYS 93 + HE2 LYS 93 OK 96 96 100 100 4.2-5.8 3017/3.0=90, 3016/3.0=88...(33) * HA LYS 85 + HE3 LYS 85 OK 95 100 95 100 3.6-6.4 2573/3.5=94, 2574/3.5=90...(43) HA PHE 45 + HE3 LYS 48 OK 74 94 80 99 2.2-6.7 10469/3.6=67...(8) HA PHE 45 + HE2 LYS 48 OK 53 89 60 99 2.0-7.0 10469/3.6=67...(8) HB THR 92 - HE2 LYS 93 far 4 78 5 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 81 0 - 7.0-9.3 HA2 GLY 50 - HE3 LYS 48 far 0 75 0 - 9.0-11.8 HA2 GLY 50 - HE2 LYS 48 far 0 70 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2661 from aliabs.peaks (1.72, 2.94, 41.80 ppm; 4.53 A): 7 out of 18 assignments used, quality = 1.00: * HB2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-4.9 4.8=83, 2639/2.9=37...(54) HB2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-5.1 4.8=83, 2639/2.9=37...(53) HD2 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 74 99 75 100 2.4-7.1 ~8779=32, ~8779=31...(24) HB3 GLU 81 + HE2 LYS 85 OK 72 97 75 100 2.4-6.9 ~8779=32, ~8779=31...(24) HB2 GLU 81 + HE2 LYS 85 OK 44 80 55 100 4.0-7.3 ~8779=32, ~8779=31...(33) HB2 GLU 81 - HE3 LYS 85 poor 17 83 20 - 4.0-7.5 HG3 ARG 89 - HE2 LYS 93 far 10 97 10 - 3.9-10.6 HG3 ARG 89 - HE3 LYS 93 far 5 98 5 - 5.2-10.9 HB2 ARG 49 - HE3 LYS 48 far 0 77 0 - 5.6-10.5 HB2 ARG 49 - HE2 LYS 48 far 0 72 0 - 6.4-10.0 HD2 LYS 86 - HE3 LYS 85 far 0 87 0 - 6.9-10.1 HD2 LYS 86 - HE2 LYS 85 far 0 84 0 - 8.0-10.0 HG3 ARG 89 - HE3 LYS 85 far 0 99 0 - 8.1-15.6 HB3 LEU 95 - HE3 LYS 93 far 0 89 0 - 9.0-11.8 HB3 LEU 95 - HE2 LYS 93 far 0 86 0 - 9.7-12.6 HG3 ARG 89 - HE2 LYS 85 far 0 98 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2662 from aliabs.peaks (1.86, 2.94, 41.80 ppm; 5.62 A): 12 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-4.6 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.7-4.8 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-4.6 4.8=100 HB3 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.6-4.7 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 97 97 100 100 2.3-4.5 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 2.6-4.6 4.9=100 HB2 LYS 93 + HE3 LYS 93 OK 74 74 100 100 3.7-5.1 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 72 72 100 100 3.7-5.5 5.1=100 HB3 LYS 76 + HE2 LYS 85 OK 71 97 90 82 3.8-8.3 2.9/11509=33, ~11509=14...(17) HB3 LYS 93 + HE3 LYS 93 OK 69 69 100 100 3.9-5.5 5.1=100 HB3 LYS 76 + HE3 LYS 85 OK 68 99 85 81 3.9-8.7 ~11509=26, 2.9/11509=17...(16) HB3 LYS 93 + HE2 LYS 93 OK 67 67 100 100 4.0-4.9 5.1=100 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 100 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2663 from aliabs.peaks (1.33, 2.94, 41.80 ppm; 3.35 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 85 + HE3 LYS 85 OK 98 100 100 98 2.2-4.2 3.5=89, 2573/5.8=19...(36) HG2 LYS 85 + HE2 LYS 85 OK 97 99 100 98 2.2-4.2 3.5=89, 2573/5.8=19...(36) HG LEU 87 + HE3 LYS 85 OK 35 76 50 93 2.9-7.3 ~10040=20, 2619/3.5=17...(29) HG LEU 87 + HE2 LYS 85 OK 20 73 30 93 2.9-7.3 ~10040=20, 2619/3.5=17...(29) HD3 LYS 76 - HE2 LYS 85 far 3 68 5 - 3.7-11.0 HD3 LYS 76 - HE3 LYS 85 far 0 71 0 - 4.6-11.4 HB3 ARG 49 - HE3 LYS 48 far 0 59 0 - 5.9-10.4 HB3 ARG 49 - HE2 LYS 48 far 0 55 0 - 6.6-10.2 QB ALA 60 - HE2 LYS 93 far 0 98 0 - 7.8-12.5 QB ALA 60 - HE3 LYS 93 far 0 99 0 - 8.8-12.8 HD3 LYS 76 - HE2 LYS 93 far 0 67 0 - 9.3-13.5 HD3 LYS 76 - HE3 LYS 93 far 0 69 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2664 from aliabs.peaks (1.53, 2.94, 41.80 ppm; 3.43 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=96, 1.8/2663=32...(27) HG3 LYS 85 + HE2 LYS 85 OK 98 99 100 100 2.2-4.1 3.5=96, 1.8/2663=32...(27) HG2 LYS 93 + HE3 LYS 93 OK 95 95 100 100 2.7-4.0 3.8=74, 3052/3.0=62...(39) HG2 LYS 93 + HE2 LYS 93 OK 93 93 100 100 2.3-4.0 3.8=74, 3052/3.0=62...(39) HG3 LYS 76 - HE2 LYS 85 far 0 98 0 - 4.4-9.8 HD2 LYS 76 - HE3 LYS 85 far 0 92 0 - 4.8-10.1 HD2 LYS 76 - HE2 LYS 85 far 0 89 0 - 4.8-9.9 HG3 LYS 76 - HE3 LYS 85 far 0 100 0 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 96 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 7.6-9.6 HB2 GLU 122 - HE3 LYS 48 far 0 100 0 - 8.4-16.3 HB2 GLU 122 - HE2 LYS 48 far 0 97 0 - 8.9-16.0 HB3 LEU 79 - HE3 LYS 85 far 0 83 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2665 from aliabs.peaks (1.57, 2.94, 41.80 ppm; 3.33 A): 6 out of 13 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HG2 LYS 93 + HE3 LYS 93 OK 66 66 100 100 2.7-4.0 3.8=68, 3082/3.0=41...(39) HG2 LYS 93 + HE2 LYS 93 OK 64 64 100 100 2.3-4.0 3.8=68, 3082/3.0=41...(39) HD2 LYS 76 - HE3 LYS 85 far 0 78 0 - 4.8-10.1 HD2 LYS 76 - HE2 LYS 85 far 0 75 0 - 4.8-9.9 QB ALA 135 - HE2 LYS 85 far 0 60 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 63 0 - 7.6-9.6 HB2 LEU 126 - HE3 LYS 85 far 0 100 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 89 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2666 from aliabs.peaks (1.57, 2.94, 41.80 ppm; 3.32 A): 4 out of 7 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.8-13.3 HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 71 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2667 from aliabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 99 99 - 100 HE2 LYS 93 + HE2 LYS 93 OK 98 98 - 100 HE2 LYS 48 + HE2 LYS 48 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 Reference assignment not found: HE2 LYS 85 - HE3 LYS 85 Peak 2668 from aliabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 99 99 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 95 95 - 100 Peak 2671 from aliabs.peaks (3.95, 3.95, 57.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 86 + HA LYS 86 OK 100 100 - 100 Peak 2672 from aliabs.peaks (1.92, 3.95, 57.01 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 83 - HA LYS 86 far 0 99 0 - 5.1-5.9 HB2 ARG 89 - HA LYS 86 far 0 97 0 - 6.4-7.8 HB3 ARG 89 - HA LYS 86 far 0 78 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 2673 from aliabs.peaks (2.19, 3.95, 57.01 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from aliabs.peaks (1.39, 3.95, 57.01 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.2-4.1 2704=100, 1.8/2675=79...(27) HB VAL 82 - HA LYS 86 far 0 100 0 - 5.8-6.8 HB2 ARG 109 - HA LYS 86 far 0 100 0 - 6.6-9.0 Violated in 14 structures by 0.14 A. Peak 2675 from aliabs.peaks (1.46, 3.95, 57.01 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: * HG3 LYS 86 + HA LYS 86 OK 99 100 100 99 2.5-4.1 3.9=99 HG12 ILE 91 - HA LYS 86 far 0 71 0 - 6.8-7.0 HB2 LYS 76 - HA LYS 86 far 0 96 0 - 7.6-9.0 Violated in 2 structures by 0.02 A. Peak 2676 from aliabs.peaks (1.70, 3.95, 57.01 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-4.4 2726=100, 1.8/2737=93...(35) HB2 LYS 85 + HA LYS 86 OK 65 87 75 100 4.9-6.4 4.6/6979=62...(14) HG3 ARG 89 - HA LYS 86 far 0 73 0 - 5.8-9.9 HB3 ARG 109 - HA LYS 86 far 0 81 0 - 6.6-9.7 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 2677 from aliabs.peaks (1.80, 3.95, 57.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.1-4.4 2737=100, 1.8/2726=82...(36) Violated in 2 structures by 0.01 A. Peak 2678 from aliabs.peaks (3.06, 3.95, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.5-5.5 6.3=100 HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.8 6.3=100 HB3 TRP 88 + HA LYS 86 OK 94 98 100 96 3.9-5.7 4.0/11698=47...(11) Violated in 0 structures by 0.00 A. Peak 2679 from aliabs.peaks (3.06, 3.95, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.5-5.5 6.3=100 * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.9-5.8 6.3=100 HB3 TRP 88 + HA LYS 86 OK 93 97 100 96 3.9-5.7 4.0/11698=47...(11) Violated in 0 structures by 0.00 A. Peak 2680 from aliabs.peaks (8.12, 3.95, 57.01 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HA LYS 86 OK 100 100 100 100 2.7-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2682 from aliabs.peaks (3.95, 1.92, 28.31 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 86 - HG13 ILE 83 far 0 71 0 - 5.1-5.9 HA LYS 86 - HB2 ARG 89 far 0 60 0 - 6.4-7.8 HA PHE 106 - HG13 ILE 83 far 0 69 0 - 6.5-8.4 HA PHE 106 - HB2 LYS 86 far 0 99 0 - 7.3-11.0 HA TYR 112 - HG13 ILE 83 far 0 50 0 - 9.0-9.6 HA3 GLY 94 - HB2 ARG 89 far 0 56 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2683 from aliabs.peaks (1.92, 1.92, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 86 + HB2 LYS 86 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 69 69 - 100 HB2 ARG 89 + HB2 ARG 89 OK 55 55 - 100 Peak 2684 from aliabs.peaks (2.19, 1.92, 28.31 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 86 - HB2 ARG 89 far 0 60 0 - 5.7-8.3 HB2 MET 113 - HG13 ILE 83 far 0 69 0 - 6.4-9.4 HB3 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2685 from aliabs.peaks (1.39, 1.92, 28.31 ppm; 4.32 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.2-2.7 2.9=100 HB VAL 82 + HG13 ILE 83 OK 71 71 100 100 3.0-3.8 6906/6913=65, ~10020=45...(17) HB2 ARG 109 + HG13 ILE 83 OK 39 71 55 100 3.2-6.3 1.8/11118=69...(18) HG3 LYS 93 - HB2 ARG 89 far 0 37 0 - 7.2-9.3 HG LEU 132 - HG13 ILE 83 far 0 63 0 - 7.2-8.7 HG2 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.6-9.3 HG2 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.6-9.9 HB2 ARG 109 - HB2 LYS 86 far 0 100 0 - 7.8-11.1 HB VAL 82 - HB2 LYS 86 far 0 100 0 - 8.0-9.3 HB VAL 82 - HB2 ARG 89 far 0 60 0 - 9.5-10.9 HB2 LEU 69 - HG13 ILE 83 far 0 69 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2686 from aliabs.peaks (1.46, 1.92, 28.31 ppm; 4.25 A): 1 out of 11 assignments used, quality = 1.00: * HG3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.2-3.0 2.9=100 HG12 ILE 91 - HB2 ARG 89 far 0 36 0 - 5.6-7.4 HG12 ILE 91 - HG13 ILE 83 far 0 43 0 - 6.3-7.7 HG3 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.8-8.9 HB2 LYS 76 - HB2 ARG 89 far 0 54 0 - 7.6-10.7 HG12 ILE 91 - HB2 LYS 86 far 0 71 0 - 7.9-9.1 HG3 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.1-9.6 HG LEU 126 - HG13 ILE 83 far 0 71 0 - 8.4-13.6 HB2 LYS 76 - HG13 ILE 83 far 0 64 0 - 8.5-9.7 QB ALA 134 - HG13 ILE 83 far 0 52 0 - 8.8-9.7 HB2 LYS 76 - HB2 LYS 86 far 0 96 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2687 from aliabs.peaks (1.70, 1.92, 28.31 ppm; 4.27 A): 2 out of 16 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.8-3.9 3.5=100 HG3 ARG 89 + HB2 ARG 89 OK 37 37 100 100 2.5-3.0 2.8=100 HB3 ARG 109 - HG13 ILE 83 poor 15 50 30 - 3.9-6.3 HB2 LYS 85 - HB2 LYS 86 far 9 87 10 - 4.8-7.0 HG3 ARG 89 - HB2 LYS 86 far 4 73 5 - 5.0-10.0 HD2 LYS 93 - HB2 ARG 89 far 3 59 5 - 4.8-9.7 HD2 LYS 86 - HG13 ILE 83 far 0 71 0 - 5.8-9.7 HB3 GLU 81 - HG13 ILE 83 far 0 41 0 - 6.4-8.0 HB2 LYS 85 - HG13 ILE 83 far 0 55 0 - 7.6-9.3 HG LEU 97 - HB2 ARG 89 far 0 48 0 - 7.7-11.7 HD2 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.1-10.7 HB2 LYS 85 - HB2 ARG 89 far 0 46 0 - 8.1-10.1 HB3 ARG 109 - HB2 LYS 86 far 0 81 0 - 8.1-11.3 HB3 GLU 81 - HB2 LYS 86 far 0 68 0 - 9.4-11.6 HG3 ARG 89 - HG13 ILE 83 far 0 45 0 - 9.6-13.2 HB3 LEU 95 - HB2 ARG 89 far 0 60 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2688 from aliabs.peaks (1.80, 1.92, 28.31 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.0-4.0 3.5=100 HB VAL 80 - HG13 ILE 83 far 0 37 0 - 6.4-7.5 HD3 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.9-9.4 HD3 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.7-10.5 HG LEU 72 - HB2 ARG 89 far 0 48 0 - 8.5-11.6 HB3 LEU 72 - HB2 ARG 89 far 0 57 0 - 9.5-11.3 Violated in 2 structures by 0.02 A. Peak 2689 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 4 out of 10 assignments used, quality = 1.00: * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.1 4.9=100 HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.2 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 73 98 100 74 4.4-6.7 4.0/2681=36, 2678/3.0=25...(5) HB3 TRP 88 + HG13 ILE 83 OK 44 67 90 73 5.9-7.2 5.3/8918=38, 6.5/8939=34...(4) HB3 TRP 88 - HB2 ARG 89 poor 13 57 100 24 4.6-6.2 7017/8934=22 HE2 LYS 86 - HG13 ILE 83 far 4 71 5 - 6.9-10.0 HA2 GLY 78 - HG13 ILE 83 far 0 60 0 - 7.6-8.9 HE3 LYS 86 - HG13 ILE 83 far 0 71 0 - 8.0-10.1 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.8-11.9 HE2 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2690 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 4 out of 10 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.2 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.1-5.1 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 72 97 100 74 4.4-6.7 4.0/2681=36, 2678/3.0=25...(5) HB3 TRP 88 + HG13 ILE 83 OK 43 66 90 73 5.9-7.2 5.3/8918=38, 6.5/8939=34...(4) HB3 TRP 88 - HB2 ARG 89 poor 13 56 100 24 4.6-6.2 7017/8934=22 HE2 LYS 86 - HG13 ILE 83 far 4 71 5 - 6.9-10.0 HA2 GLY 78 - HG13 ILE 83 far 0 59 0 - 7.6-8.9 HE3 LYS 86 - HG13 ILE 83 far 0 71 0 - 8.0-10.1 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.8-11.9 HE2 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2693 from aliabs.peaks (3.95, 2.19, 28.31 ppm; 4.02 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 129 + HG2 PRO 129 OK 57 57 100 100 2.3-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 33 33 100 100 2.3-2.7 2.3=100 HA LEU 29 - HB2 GLN 25 far 0 92 0 - 5.2-7.6 HA PHE 106 - HB3 LYS 86 far 0 99 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 2694 from aliabs.peaks (1.92, 2.19, 28.31 ppm; 3.57 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 89 - HB3 LYS 86 far 0 78 0 - 5.7-9.0 HB2 ARG 89 - HB3 LYS 86 far 0 97 0 - 5.7-8.3 HB2 GLN 62 - HB2 GLN 25 far 0 60 0 - 5.9-12.1 HB3 LYS 24 - HB2 GLN 25 far 0 62 0 - 5.9-7.3 HB3 LEU 132 - HG2 PRO 129 far 0 46 0 - 6.4-6.8 HG13 ILE 83 - HB3 LYS 86 far 0 99 0 - 6.7-8.8 HB2 PRO 118 - HG2 PRO 129 far 0 54 0 - 7.2-9.5 HB2 MET 59 - HB2 GLN 25 far 0 87 0 - 8.3-13.6 HG3 PRO 12 - HB2 GLN 25 far 0 92 0 - 9.0-19.9 HG2 PRO 12 - HB2 GLN 25 far 0 57 0 - 9.3-18.5 HB2 ARG 140 - HB3 LYS 86 far 0 100 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 2695 from aliabs.peaks (2.19, 2.19, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB3 LYS 86 OK 100 100 - 100 HB2 GLN 25 + HB2 GLN 25 OK 88 88 - 100 HG2 PRO 129 + HG2 PRO 129 OK 52 52 - 100 Peak 2696 from aliabs.peaks (1.39, 2.19, 28.31 ppm; 4.08 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 132 - HG2 PRO 129 far 0 49 0 - 7.9-8.8 HB2 ARG 109 - HB3 LYS 86 far 0 100 0 - 8.1-11.7 HB VAL 82 - HB3 LYS 86 far 0 100 0 - 8.2-9.2 HB3 LEU 39 - HB2 GLN 25 far 0 82 0 - 8.6-11.9 HB2 ARG 35 - HB2 GLN 25 far 0 80 0 - 9.7-12.3 HB3 ARG 49 - HG2 PRO 129 far 0 32 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2697 from aliabs.peaks (1.46, 2.19, 28.31 ppm; 4.18 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 LYS 24 - HB2 GLN 25 far 7 71 10 - 4.8-8.1 HB3 LEU 29 - HB2 GLN 25 far 0 71 0 - 5.4-9.1 HG12 ILE 91 - HB3 LYS 86 far 0 71 0 - 8.0-9.3 HB2 LYS 76 - HB3 LYS 86 far 0 96 0 - 8.3-10.9 HB3 LEU 66 - HB2 GLN 25 far 0 91 0 - 8.9-12.0 QB ALA 134 - HG2 PRO 129 far 0 41 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2698 from aliabs.peaks (1.70, 2.19, 28.31 ppm; 4.26 A): 3 out of 9 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.0-4.0 3.5=100 HG LEU 26 + HB2 GLN 25 OK 70 86 85 97 3.5-7.3 11455/9873=55...(19) HB2 LYS 85 + HB3 LYS 86 OK 52 87 65 92 4.9-7.4 4.6/6981=49, 2.9/8861=46...(8) HG3 ARG 89 - HB3 LYS 86 far 0 73 0 - 5.6-10.3 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 7.5-12.5 HB3 LEU 95 - HB2 GLN 25 far 0 92 0 - 7.8-14.9 HB3 GLU 81 - HB3 LYS 86 far 0 68 0 - 8.8-11.6 HB3 ARG 144 - HB3 LYS 86 far 0 60 0 - 8.9-19.4 HG LEU 97 - HB2 GLN 25 far 0 77 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 2699 from aliabs.peaks (1.80, 2.19, 28.31 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.1-3.7 3.5=100 HB2 LYS 24 - HB2 GLN 25 far 4 80 5 - 4.3-6.6 HG2 PRO 57 - HB2 GLN 25 far 0 92 0 - 7.4-11.6 HB3 MET 59 - HB2 GLN 25 far 0 64 0 - 8.6-13.8 HB3 MET 68 - HB2 GLN 25 far 0 66 0 - 8.6-13.4 HB3 ARG 55 - HB2 GLN 25 far 0 75 0 - 9.3-13.3 HG LEU 39 - HB2 GLN 25 far 0 52 0 - 9.3-11.8 HB VAL 80 - HG2 PRO 129 far 0 29 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2700 from aliabs.peaks (3.06, 2.19, 28.31 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.5 4.9=100 HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.2 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 80 98 100 82 4.5-7.4 4.0/2692=39, 2678/3.0=29...(6) HB2 TYR 27 + HB2 GLN 25 OK 74 91 90 90 6.0-8.0 3.9/210=41, 290/4.6=36...(9) HB3 ASP 65 - HB2 GLN 25 lone 4 62 35 19 6.9-11.7 8383/10939=12...(3) HD3 ARG 49 - HG2 PRO 129 far 0 48 0 - 8.9-12.4 HB3 ASP 30 - HB2 GLN 25 far 0 89 0 - 9.5-13.2 HB2 HIS 10 - HB2 GLN 25 far 0 66 0 - 9.9-26.4 Violated in 0 structures by 0.00 A. Peak 2701 from aliabs.peaks (3.06, 2.19, 28.31 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.2 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.0-5.5 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 79 97 100 82 4.5-7.4 4.0/2692=39, 2678/3.0=28...(6) HB2 TYR 27 + HB2 GLN 25 OK 74 91 90 90 6.0-8.0 3.9/210=41, 290/4.6=36...(9) HB3 ASP 65 - HB2 GLN 25 lone 4 64 35 20 6.9-11.7 8383/10939=12...(3) HD3 ARG 49 - HG2 PRO 129 far 0 47 0 - 8.9-12.4 HB3 ASP 30 - HB2 GLN 25 far 0 89 0 - 9.5-13.2 HB2 HIS 10 - HB2 GLN 25 far 0 69 0 - 9.9-26.4 Violated in 0 structures by 0.00 A. Peak 2704 from aliabs.peaks (3.95, 1.39, 24.82 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-4.1 3.9=100 HA PHE 106 - HG2 LYS 86 far 0 99 0 - 7.9-11.3 HA3 GLY 143 - HG2 LYS 86 far 0 93 0 - 9.8-14.1 Violated in 1 structures by 0.00 A. Peak 2705 from aliabs.peaks (1.92, 1.39, 24.82 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-2.7 2.9=100 HB3 ARG 89 - HG2 LYS 86 far 0 78 0 - 7.5-10.6 HG13 ILE 83 - HG2 LYS 86 far 0 99 0 - 7.6-9.3 HB2 ARG 89 - HG2 LYS 86 far 0 97 0 - 7.6-9.9 HB3 LYS 24 - HG2 LYS 36 far 0 34 0 - 8.8-12.8 HB2 ARG 140 - HG2 LYS 86 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 2706 from aliabs.peaks (2.19, 1.39, 24.82 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 29 - HG2 LYS 36 far 0 27 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 2707 from aliabs.peaks (1.39, 1.39, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HG2 LYS 86 OK 100 100 - 100 HG2 LYS 36 + HG2 LYS 36 OK 49 49 - 100 Peak 2708 from aliabs.peaks (1.46, 1.39, 24.82 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 24 - HG2 LYS 36 far 0 40 0 - 8.3-13.8 HB3 LEU 29 - HG2 LYS 36 far 0 40 0 - 8.7-12.8 HB2 LYS 76 - HG2 LYS 86 far 0 96 0 - 9.1-11.7 HG12 ILE 91 - HG2 LYS 86 far 0 71 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2709 from aliabs.peaks (1.70, 1.39, 24.82 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 85 - HG2 LYS 86 far 9 87 10 - 4.8-6.8 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 7.3-11.9 HB3 ARG 144 - HG2 LYS 86 far 0 60 0 - 9.6-17.8 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 9.6-12.4 HB3 GLU 81 - HG2 LYS 86 far 0 68 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2710 from aliabs.peaks (1.80, 1.39, 24.82 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 36 + HG2 LYS 36 OK 38 38 100 100 2.6-3.0 2.9=100 HD2 LYS 34 - HG2 LYS 36 far 0 53 0 - 7.1-11.2 HG LEU 39 - HG2 LYS 36 far 0 28 0 - 7.9-8.4 HD3 LYS 34 - HG2 LYS 36 far 0 56 0 - 8.3-11.6 HB2 LYS 24 - HG2 LYS 36 far 0 46 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2711 from aliabs.peaks (3.06, 1.39, 24.82 ppm; 4.46 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=100 HB2 TYR 27 - HG2 LYS 36 far 8 55 15 - 4.7-9.2 HB3 TRP 88 - HG2 LYS 86 far 0 98 0 - 6.3-9.2 HE3 LYS 34 - HG2 LYS 36 far 0 54 0 - 7.4-12.2 HB3 ASP 30 - HG2 LYS 36 far 0 53 0 - 8.7-12.5 HE2 LYS 34 - HG2 LYS 36 far 0 51 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 2712 from aliabs.peaks (3.06, 1.39, 24.82 ppm; 4.46 A): 2 out of 7 assignments used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HB2 TYR 27 - HG2 LYS 36 far 8 55 15 - 4.7-9.2 HB3 TRP 88 - HG2 LYS 86 far 0 97 0 - 6.3-9.2 HE3 LYS 34 - HG2 LYS 36 far 0 55 0 - 7.4-12.2 HB3 ASP 30 - HG2 LYS 36 far 0 53 0 - 8.7-12.5 HE2 LYS 34 - HG2 LYS 36 far 0 52 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 2715 from aliabs.peaks (3.95, 1.46, 24.82 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.5-4.1 2675=100, 2704/1.8=76...(27) HA PHE 106 - HG3 LYS 86 far 0 99 0 - 7.7-11.6 Violated in 2 structures by 0.04 A. Peak 2716 from aliabs.peaks (1.92, 1.46, 24.82 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 83 - HG3 LYS 86 far 0 99 0 - 6.8-8.9 HB3 ARG 89 - HG3 LYS 86 far 0 78 0 - 8.1-10.5 HB2 ARG 89 - HG3 LYS 86 far 0 97 0 - 8.1-9.6 HB2 ARG 140 - HG3 LYS 86 far 0 100 0 - 9.3-13.4 HB ILE 136 - HG3 LYS 86 far 0 95 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2717 from aliabs.peaks (2.19, 1.46, 24.82 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2718 from aliabs.peaks (1.39, 1.46, 24.82 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG3 LYS 86 far 0 100 0 - 7.6-12.0 HB VAL 82 - HG3 LYS 86 far 0 100 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 2719 from aliabs.peaks (1.46, 1.46, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG3 LYS 86 OK 100 100 - 100 Peak 2720 from aliabs.peaks (1.70, 1.46, 24.82 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 85 - HG3 LYS 86 far 0 87 0 - 4.6-6.2 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 7.8-12.0 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 8.3-11.7 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2721 from aliabs.peaks (1.80, 1.46, 24.82 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2722 from aliabs.peaks (3.06, 1.46, 24.82 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=100 * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 98 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 2723 from aliabs.peaks (3.06, 1.46, 24.82 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 97 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 2726 from aliabs.peaks (3.95, 1.70, 29.40 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.3-4.4 2737/1.8=82, 3.0/2727=77...(35) HA3 GLY 94 - HD2 LYS 93 far 0 62 0 - 5.1-7.5 HA PHE 106 - HD2 LYS 86 far 0 99 0 - 7.7-12.1 Violated in 3 structures by 0.04 A. Peak 2727 from aliabs.peaks (1.92, 1.70, 29.40 ppm; 3.96 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.8-3.9 3.5=100 HB2 ARG 89 - HD2 LYS 93 far 3 61 5 - 4.8-9.7 HB3 ARG 89 - HD2 LYS 93 far 2 45 5 - 4.3-10.2 HG13 ILE 83 - HD2 LYS 86 far 0 99 0 - 5.8-9.7 QE MET 68 - HD2 LYS 93 far 0 64 0 - 7.3-10.2 HB3 PRO 98 - HD2 LYS 93 far 0 33 0 - 7.6-12.5 HB3 ARG 89 - HD2 LYS 86 far 0 78 0 - 7.8-11.7 HB2 ARG 89 - HD2 LYS 86 far 0 97 0 - 8.1-10.7 HB2 ARG 140 - HD2 LYS 86 far 0 100 0 - 9.3-13.6 HB ILE 101 - HD2 LYS 93 far 0 51 0 - 9.6-13.2 HB2 MET 59 - HD2 LYS 93 far 0 62 0 - 9.6-15.9 HB ILE 136 - HD2 LYS 86 far 0 95 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 2728 from aliabs.peaks (2.19, 1.70, 29.40 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.0-4.0 3.5=100 Violated in 14 structures by 0.10 A. Peak 2729 from aliabs.peaks (1.39, 1.70, 29.40 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HD2 LYS 93 OK 42 42 100 100 2.4-2.7 3.0=100 HB2 ARG 109 - HD2 LYS 86 far 0 100 0 - 7.0-11.1 HB VAL 82 - HD2 LYS 86 far 0 100 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 2730 from aliabs.peaks (1.46, 1.70, 29.40 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 91 - HD2 LYS 93 far 0 40 0 - 8.1-11.2 HG12 ILE 91 - HD2 LYS 86 far 0 71 0 - 9.0-10.5 QB ALA 134 - HD2 LYS 86 far 0 83 0 - 9.1-11.9 HB2 LYS 76 - HD2 LYS 86 far 0 96 0 - 9.5-10.9 HG13 ILE 101 - HD2 LYS 93 far 0 33 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 2731 from aliabs.peaks (1.70, 1.70, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 86 + HD2 LYS 86 OK 100 100 - 100 HD2 LYS 93 + HD2 LYS 93 OK 65 65 - 100 Peak 2732 from aliabs.peaks (1.80, 1.70, 29.40 ppm; 2.58 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 - HD2 LYS 93 far 0 53 0 - 7.3-10.9 HB3 LEU 72 - HD2 LYS 93 far 0 63 0 - 9.5-10.6 HB3 MET 68 - HD2 LYS 93 far 0 45 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2733 from aliabs.peaks (3.06, 1.70, 29.40 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 98 0 - 5.9-9.3 HB3 TRP 88 - HD2 LYS 93 far 0 63 0 - 9.7-12.6 HB3 ASP 65 - HD2 LYS 93 far 0 42 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2734 from aliabs.peaks (3.06, 1.70, 29.40 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 97 0 - 5.9-9.3 HB3 TRP 88 - HD2 LYS 93 far 0 62 0 - 9.7-12.6 HB3 ASP 65 - HD2 LYS 93 far 0 43 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2737 from aliabs.peaks (3.95, 1.80, 29.40 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.1-4.4 2677=78, 3.0/2739=68...(36) HA PHE 106 - HD3 LYS 86 far 0 99 0 - 7.4-12.1 HA3 GLY 143 - HD3 LYS 86 far 0 93 0 - 8.6-15.1 Violated in 5 structures by 0.11 A. Peak 2738 from aliabs.peaks (1.92, 1.80, 29.40 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.0-4.0 3.5=94, 2727/1.8=83...(46) HG13 ILE 83 - HD3 LYS 86 far 0 99 0 - 6.9-9.4 HB3 ARG 89 - HD3 LYS 86 far 0 78 0 - 7.6-11.0 HB2 ARG 89 - HD3 LYS 86 far 0 97 0 - 7.7-10.5 HB2 ARG 140 - HD3 LYS 86 far 0 100 0 - 8.5-12.6 HB ILE 136 - HD3 LYS 86 far 0 95 0 - 9.4-13.1 Violated in 3 structures by 0.06 A. Peak 2739 from aliabs.peaks (2.19, 1.80, 29.40 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.1-3.7 2699=94, 2728/1.8=80...(48) Violated in 13 structures by 0.09 A. Peak 2740 from aliabs.peaks (1.39, 1.80, 29.40 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 109 - HD3 LYS 86 far 0 100 0 - 7.3-11.0 HB VAL 82 - HD3 LYS 86 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2741 from aliabs.peaks (1.46, 1.80, 29.40 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 - HD3 LYS 86 far 0 96 0 - 9.3-12.0 QB ALA 134 - HD3 LYS 86 far 0 83 0 - 9.4-11.5 HG12 ILE 91 - HD3 LYS 86 far 0 71 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2742 from aliabs.peaks (1.70, 1.80, 29.40 ppm; 2.64 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 85 - HD3 LYS 86 far 0 87 0 - 4.7-7.8 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 6.8-12.3 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 7.8-12.4 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 8.1-12.1 HB3 ARG 144 - HD3 LYS 86 far 0 60 0 - 8.7-19.5 Violated in 0 structures by 0.00 A. Peak 2743 from aliabs.peaks (1.80, 1.80, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD3 LYS 86 OK 100 100 - 100 Peak 2744 from aliabs.peaks (3.06, 1.80, 29.40 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 98 0 - 5.6-9.6 Violated in 0 structures by 0.00 A. Peak 2745 from aliabs.peaks (3.06, 1.80, 29.40 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 97 0 - 5.6-9.6 Violated in 0 structures by 0.00 A. Peak 2748 from aliabs.peaks (3.95, 3.06, 42.04 ppm; 4.50 A): 3 out of 8 assignments used, quality = 0.99: * HA LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.5-5.5 2737/3.0=77, 2726/3.0=73...(40) HA LYS 86 + HE3 LYS 86 OK 70 100 70 100 4.9-5.8 2737/3.0=77, 2726/3.0=73...(39) HA LEU 29 + HB3 ASP 30 OK 30 97 70 44 5.0-6.4 10847/8446=15...(6) HA3 GLY 94 - HB3 ASP 30 far 0 93 0 - 7.3-12.7 HA PHE 106 - HE2 LYS 86 far 0 99 0 - 8.8-11.3 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 9.1-13.8 HA3 GLY 143 - HE2 LYS 86 far 0 93 0 - 9.2-13.8 HA PHE 106 - HE3 LYS 86 far 0 99 0 - 9.8-12.3 Violated in 5 structures by 0.03 A. Peak 2749 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 4.05 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.1-5.1 2727/3.0=79, 2738/3.0=76...(43) HB2 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.1-5.2 2727/3.0=79, 2738/3.0=76...(43) QE MET 68 + HB3 ASP 30 OK 35 95 50 73 3.3-7.5 8450=56, 1995/8446=21...(6) HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 6.9-10.0 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 8.0-10.1 QE MET 68 - HE2 LYS 34 far 0 82 0 - 8.4-12.3 QE MET 68 - HE3 LYS 34 far 0 89 0 - 8.4-12.4 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 8.8-11.4 HB3 ARG 89 - HE2 LYS 86 far 0 78 0 - 9.2-13.3 HB ILE 136 - HE2 LYS 86 far 0 95 0 - 9.2-13.1 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 9.5-11.7 HB3 ARG 89 - HE3 LYS 86 far 0 78 0 - 9.7-12.5 HB2 ARG 89 - HE3 LYS 86 far 0 96 0 - 9.8-11.9 HB2 ARG 89 - HE2 LYS 86 far 0 97 0 - 9.9-12.4 Violated in 1 structures by 0.00 A. Peak 2750 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.93: HB3 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.0-5.2 2739/3.0=81, 2728/3.0=81...(45) * HB3 LYS 86 + HE2 LYS 86 OK 35 100 35 100 4.0-5.5 2739/3.0=81, 2728/3.0=81...(45) HG LEU 29 - HB3 ASP 30 far 5 55 10 - 2.6-7.4 HB2 GLN 25 - HB3 ASP 30 far 0 93 0 - 9.5-13.2 Violated in 12 structures by 0.05 A. Peak 2751 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.34 A): 2 out of 16 assignments used, quality = 1.00: * HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=64, 3.0/2753=31...(33) HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=64, 2.9/2750=31...(33) HB2 ARG 35 - HB3 ASP 30 poor 17 86 20 - 3.0-6.2 HB2 ARG 35 - HE2 LYS 34 far 0 72 0 - 4.6-9.6 HB2 ARG 35 - HE3 LYS 34 far 0 80 0 - 5.8-9.6 HG2 LYS 36 - HE3 LYS 34 far 0 84 0 - 7.4-12.2 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 8.4-12.1 HB3 LEU 39 - HB3 ASP 30 far 0 88 0 - 8.4-11.6 HG2 LYS 36 - HB3 ASP 30 far 0 90 0 - 8.7-12.5 HG2 LYS 36 - HE2 LYS 34 far 0 77 0 - 8.7-12.5 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 8.7-10.9 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.0-12.8 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 9.3-11.4 HB3 LEU 39 - HE3 LYS 34 far 0 81 0 - 9.6-14.4 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 9.6-12.5 HB3 LEU 39 - HE2 LYS 34 far 0 74 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2752 from aliabs.peaks (1.46, 3.06, 42.04 ppm; 3.67 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=85, 1.8/2751=42...(35) HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=85, 1.8/2762=42...(35) HB3 LEU 29 + HB3 ASP 30 OK 32 77 80 52 3.4-6.1 6132/3.8=36, ~10922=7...(5) HB3 LYS 123 - HE3 LYS 34 far 0 83 0 - 8.2-14.7 HB3 LEU 66 - HB3 ASP 30 far 0 97 0 - 8.3-12.6 QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 63 0 - 8.7-15.6 HB3 LYS 123 - HE2 LYS 34 far 0 75 0 - 9.2-15.3 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2753 from aliabs.peaks (1.70, 3.06, 42.04 ppm; 3.20 A): 2 out of 15 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 68 - HB3 ASP 30 far 0 55 0 - 5.0-9.7 HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 5.5-12.9 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.2-7.8 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.4-7.8 HG LEU 26 - HB3 ASP 30 far 0 92 0 - 6.8-12.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.6-18.3 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 8.8-12.2 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 8.9-11.5 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.1-14.1 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.5-12.7 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.5-14.5 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.7-12.9 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2754 from aliabs.peaks (1.80, 3.06, 42.04 ppm; 3.56 A): 6 out of 19 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 92 92 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 89 89 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 84 84 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 82 82 100 100 2.2-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 72 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 69 0 - 5.4-10.2 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 95 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.2-9.1 HD3 LYS 34 - HB3 ASP 30 far 0 97 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 8.2-14.1 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.4-11.1 HD3 LYS 36 - HB3 ASP 30 far 0 75 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 46 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 52 0 - 8.9-11.9 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2755 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 90 90 - 100 HE2 LYS 34 + HE2 LYS 34 OK 79 79 - 100 Peak 2756 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 94 94 - 100 HE3 LYS 34 + HE3 LYS 34 OK 90 90 - 100 HE2 LYS 34 + HE2 LYS 34 OK 80 80 - 100 Reference assignment not found: HE3 LYS 86 - HE2 LYS 86 Peak 2759 from aliabs.peaks (3.95, 3.06, 42.04 ppm; 4.50 A): 3 out of 8 assignments used, quality = 0.99: HA LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.5-5.5 2737/3.0=77, 2726/3.0=73...(40) * HA LYS 86 + HE3 LYS 86 OK 70 100 70 100 4.9-5.8 2737/3.0=77, 2726/3.0=73...(39) HA LEU 29 + HB3 ASP 30 OK 29 95 70 44 5.0-6.4 10847/8446=15...(6) HA3 GLY 94 - HB3 ASP 30 far 0 91 0 - 7.3-12.7 HA PHE 106 - HE2 LYS 86 far 0 99 0 - 8.8-11.3 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 9.1-13.8 HA3 GLY 143 - HE2 LYS 86 far 0 93 0 - 9.2-13.8 HA PHE 106 - HE3 LYS 86 far 0 99 0 - 9.8-12.3 Violated in 5 structures by 0.03 A. Peak 2760 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 4.05 A): 3 out of 14 assignments used, quality = 1.00: HB2 LYS 86 + HE2 LYS 86 OK 95 100 95 100 4.1-5.1 2727/3.0=79, 2738/3.0=76...(43) * HB2 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.1-5.2 2727/3.0=79, 2738/3.0=76...(43) QE MET 68 + HB3 ASP 30 OK 34 93 50 73 3.3-7.5 8450=55, 1995/8446=21...(6) HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 6.9-10.0 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 8.0-10.1 QE MET 68 - HE2 LYS 34 far 0 84 0 - 8.4-12.3 QE MET 68 - HE3 LYS 34 far 0 91 0 - 8.4-12.4 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 8.8-11.4 HB3 ARG 89 - HE2 LYS 86 far 0 78 0 - 9.2-13.3 HB ILE 136 - HE2 LYS 86 far 0 94 0 - 9.2-13.1 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 9.5-11.7 HB3 ARG 89 - HE3 LYS 86 far 0 78 0 - 9.7-12.5 HB2 ARG 89 - HE3 LYS 86 far 0 97 0 - 9.8-11.9 HB2 ARG 89 - HE2 LYS 86 far 0 96 0 - 9.9-12.4 Violated in 1 structures by 0.00 A. Peak 2761 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.93: * HB3 LYS 86 + HE3 LYS 86 OK 90 100 90 100 4.0-5.2 2739/3.0=81, 2728/3.0=81...(45) HB3 LYS 86 + HE2 LYS 86 OK 35 100 35 100 4.0-5.5 2739/3.0=81, 2728/3.0=81...(45) HG LEU 29 - HB3 ASP 30 far 5 53 10 - 2.6-7.4 HB2 GLN 25 - HB3 ASP 30 far 0 92 0 - 9.5-13.2 Violated in 12 structures by 0.05 A. Peak 2762 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.35 A): 2 out of 16 assignments used, quality = 1.00: HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=64, 3.0/2753=31...(34) * HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.4 3.9=64, 2.9/2761=31...(34) HB2 ARG 35 - HB3 ASP 30 poor 17 84 20 - 3.0-6.2 HB2 ARG 35 - HE2 LYS 34 far 0 75 0 - 4.6-9.6 HB2 ARG 35 - HE3 LYS 34 far 0 81 0 - 5.8-9.6 HG2 LYS 36 - HE3 LYS 34 far 0 86 0 - 7.4-12.2 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 8.4-12.1 HB3 LEU 39 - HB3 ASP 30 far 0 86 0 - 8.4-11.6 HG2 LYS 36 - HB3 ASP 30 far 0 89 0 - 8.7-12.5 HG2 LYS 36 - HE2 LYS 34 far 0 79 0 - 8.7-12.5 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 8.7-10.9 HB2 LEU 69 - HB3 ASP 30 far 0 93 0 - 9.0-12.8 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 9.3-11.4 HB3 LEU 39 - HE3 LYS 34 far 0 83 0 - 9.6-14.4 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 9.6-12.5 HB3 LEU 39 - HE2 LYS 34 far 0 76 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2763 from aliabs.peaks (1.46, 3.06, 42.04 ppm; 3.67 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.6 3.9=85, 1.8/2762=42...(35) HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.5 3.9=85, 1.8/2751=42...(35) HB3 LEU 29 + HB3 ASP 30 OK 31 75 80 52 3.4-6.1 6132/3.8=36, ~10922=8...(5) HB3 LYS 123 - HE3 LYS 34 far 0 84 0 - 8.2-14.7 HB3 LEU 66 - HB3 ASP 30 far 0 95 0 - 8.3-12.6 QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.4-11.1 HB3 LEU 29 - HE2 LYS 34 far 0 65 0 - 8.7-15.6 HB3 LYS 123 - HE2 LYS 34 far 0 77 0 - 9.2-15.3 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2764 from aliabs.peaks (1.70, 3.06, 42.04 ppm; 3.21 A): 2 out of 15 assignments used, quality = 1.00: * HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 MET 68 - HB3 ASP 30 far 0 53 0 - 5.0-9.7 HB3 LEU 95 - HB3 ASP 30 far 0 95 0 - 5.5-12.9 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.2-7.8 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.4-7.8 HG LEU 26 - HB3 ASP 30 far 0 90 0 - 6.8-12.4 HB3 ARG 144 - HE3 LYS 86 far 0 60 0 - 8.6-18.3 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 8.8-12.2 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 8.9-11.5 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 9.1-14.1 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 9.5-12.7 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.5-14.5 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.7-12.9 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2765 from aliabs.peaks (1.80, 3.06, 42.04 ppm; 3.58 A): 6 out of 19 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 93 93 100 100 2.3-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 91 91 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 87 87 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 84 84 100 100 2.2-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 71 0 - 5.1-9.3 HD3 LYS 36 - HE3 LYS 34 far 0 70 0 - 5.4-10.2 HD3 LYS 36 - HE2 LYS 34 far 0 63 0 - 6.5-10.1 HD2 LYS 34 - HB3 ASP 30 far 0 93 0 - 6.8-12.1 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.2-9.1 HD3 LYS 34 - HB3 ASP 30 far 0 96 0 - 8.0-11.3 HG LEU 72 - HB3 ASP 30 far 0 81 0 - 8.2-14.1 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.4-11.1 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 8.4-11.9 HG LEU 39 - HE2 LYS 34 far 0 48 0 - 8.5-12.4 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 8.8-13.6 HG LEU 39 - HE3 LYS 34 far 0 53 0 - 8.9-11.9 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2766 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 91 91 - 100 HE2 LYS 34 + HE2 LYS 34 OK 81 81 - 100 Reference assignment not found: HE2 LYS 86 - HE3 LYS 86 Peak 2767 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 92 92 - 100 HE2 LYS 34 + HE2 LYS 34 OK 82 82 - 100 Peak 2770 from aliabs.peaks (4.64, 4.64, 53.94 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 HA ARG 124 + HA ARG 124 OK 75 75 - 100 HA ASP 16 + HA ASP 16 OK 50 50 - 100 HA ASN 139 + HA ASN 139 OK 42 42 - 100 Peak 2771 from aliabs.peaks (1.62, 4.64, 53.94 ppm; 4.08 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 144 - HA ASN 139 far 0 46 0 - 5.1-14.4 HG2 ARG 141 - HA ASN 139 far 0 39 0 - 5.6-7.1 HG2 ARG 144 - HA ASN 139 far 0 35 0 - 6.4-13.8 HD2 LYS 24 - HA ASP 16 far 0 62 0 - 7.2-20.8 HB3 LEU 64 - HA ASP 16 far 0 62 0 - 8.0-16.2 HD2 LYS 61 - HA ASP 16 far 0 41 0 - 8.3-21.6 HD3 LYS 61 - HA ASP 16 far 0 39 0 - 8.3-20.7 HB2 LEU 79 - HA ARG 124 far 0 49 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2772 from aliabs.peaks (1.24, 4.64, 53.94 ppm; 4.22 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HG12 ILE 58 - HA ASP 16 far 3 64 5 - 4.9-11.7 HG13 ILE 58 - HA ASP 16 far 3 59 5 - 4.3-11.8 QG2 THR 107 - HA ASP 16 far 0 47 0 - 5.7-16.2 HD3 LYS 123 - HA ARG 124 far 0 75 0 - 6.1-7.9 HG3 LYS 61 - HA ASP 16 far 0 37 0 - 6.3-20.5 HG2 LYS 61 - HA ASP 16 far 0 49 0 - 6.3-19.4 HG12 ILE 101 - HA ASP 16 far 0 65 0 - 8.5-22.0 Violated in 0 structures by 0.00 A. Peak 2773 from aliabs.peaks (1.31, 4.64, 53.94 ppm; 3.96 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-3.8 2.1/2802=96, 4.3=80...(17) HG3 LYS 24 - HA ASP 16 far 0 64 0 - 5.2-19.5 HG2 LYS 85 - HA LEU 87 far 0 76 0 - 5.3-7.4 QB ALA 60 - HA ASP 16 far 0 36 0 - 7.5-17.9 HG12 ILE 83 - HA ASN 139 far 0 42 0 - 7.8-9.2 QB ALA 104 - HA LEU 87 far 0 89 0 - 8.3-9.4 HG12 ILE 83 - HA LEU 87 far 0 97 0 - 9.2-10.4 QB ALA 104 - HA ASP 16 far 0 52 0 - 9.9-21.2 Violated in 0 structures by 0.00 A. Peak 2774 from aliabs.peaks (0.71, 4.64, 53.94 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.4 2802=100, 2803/3.0=62...(19) QD1 LEU 87 + HA LEU 87 OK 96 96 100 100 3.6-4.1 2.1/2802=86, 2810=78...(18) QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2775 from aliabs.peaks (0.72, 4.64, 53.94 ppm; 3.12 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + HA LEU 87 OK 96 96 100 100 2.2-3.4 2802=93, 2.1/2810=51...(17) * QD1 LEU 87 + HA LEU 87 OK 70 100 70 100 3.6-4.1 2.1/2802=77, 2810=63...(18) QD2 LEU 87 - HA ASN 139 far 0 41 0 - 9.9-12.7 Violated in 4 structures by 0.01 A. Peak 2778 from aliabs.peaks (4.64, 1.62, 42.12 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 111 - HB3 LEU 64 far 0 67 0 - 6.5-8.4 HA GLN 62 - HB3 LEU 64 far 0 94 0 - 7.4-8.0 HA ASP 16 - HB3 LEU 64 far 0 78 0 - 8.0-16.2 Violated in 0 structures by 0.00 A. Peak 2779 from aliabs.peaks (1.62, 1.62, 42.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 91 91 - 100 Peak 2780 from aliabs.peaks (1.24, 1.62, 42.12 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 + HB3 LEU 64 OK 45 74 80 76 4.3-5.9 10916/3.1=46, 9252=28...(11) HG13 ILE 58 - HB3 LEU 64 far 0 88 0 - 5.2-8.5 HG12 ILE 58 - HB3 LEU 64 far 0 93 0 - 5.7-7.8 HB3 LEU 97 - HB3 LEU 64 far 0 55 0 - 6.0-10.2 HG12 ILE 101 - HB3 LEU 64 far 0 94 0 - 6.2-11.6 Violated in 0 structures by 0.00 A. Peak 2781 from aliabs.peaks (1.31, 1.62, 42.12 ppm; 4.12 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 85 - HB2 LEU 87 far 11 76 15 - 3.0-6.8 QB ALA 60 - HB3 LEU 64 far 0 57 0 - 6.1-7.6 QB ALA 104 - HB3 LEU 64 far 0 80 0 - 6.8-10.0 HG12 ILE 83 - HB2 LEU 87 far 0 97 0 - 7.9-10.3 HG LEU 79 - HB2 LEU 87 far 0 100 0 - 8.8-12.0 QB ALA 104 - HB2 LEU 87 far 0 89 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2782 from aliabs.peaks (0.71, 1.62, 42.12 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-3.2 3.1=100 QD1 LEU 87 + HB2 LEU 87 OK 96 96 100 100 1.9-2.3 3.2=100 QD2 LEU 66 - HB3 LEU 64 far 6 62 10 - 3.9-6.9 QD2 LEU 39 - HB3 LEU 64 far 0 81 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 2783 from aliabs.peaks (0.72, 1.62, 42.12 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.3 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 96 96 100 100 2.5-3.2 3.1=100 QD2 LEU 39 - HB3 LEU 64 far 0 55 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 2786 from aliabs.peaks (4.64, 1.24, 42.12 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2787 from aliabs.peaks (1.62, 1.24, 42.12 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 79 - HB3 LEU 87 far 0 71 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2788 from aliabs.peaks (1.24, 1.24, 42.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 2789 from aliabs.peaks (1.31, 1.24, 42.12 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 - HB3 LEU 87 far 4 76 5 - 4.8-7.3 HG12 ILE 83 - HB3 LEU 87 far 0 97 0 - 9.2-11.4 QB ALA 104 - HB3 LEU 87 far 0 89 0 - 9.2-10.8 HG LEU 79 - HB3 LEU 87 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2790 from aliabs.peaks (0.71, 1.24, 42.12 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 96 96 100 100 2.4-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 2791 from aliabs.peaks (0.72, 1.24, 42.12 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-2.8 3.2=100 QD2 LEU 87 + HB3 LEU 87 OK 96 96 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2794 from aliabs.peaks (4.64, 1.31, 26.06 ppm; 6.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-3.8 4.3=100 HA PRO 129 + HG LEU 79 OK 49 87 60 94 6.6-7.9 10270/10979=92...(5) HA GLN 111 - HG LEU 79 far 0 62 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2795 from aliabs.peaks (1.62, 1.31, 26.06 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 57 57 100 100 2.5-3.0 3.0=100 HB2 LEU 87 - HG LEU 79 far 0 89 0 - 8.8-12.0 HB2 LYS 114 - HG LEU 79 far 0 45 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2796 from aliabs.peaks (1.24, 1.31, 26.06 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 132 + HG LEU 79 OK 47 48 100 98 3.6-4.7 3.2/10979=54, ~8738=35...(19) HB3 LEU 87 - HG LEU 79 far 0 89 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2797 from aliabs.peaks (1.31, 1.31, 26.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 89 89 - 100 Peak 2798 from aliabs.peaks (0.71, 1.31, 26.06 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 89 0 - 7.3-10.4 QD1 LEU 87 - HG LEU 79 far 0 82 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 2799 from aliabs.peaks (0.72, 1.31, 26.06 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 82 0 - 7.3-10.4 QD1 LEU 87 - HG LEU 79 far 0 89 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 2802 from aliabs.peaks (4.64, 0.71, 22.08 ppm; 2.81 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 2.2-3.4 3.0/2803=42, 3.0/2804=41...(20) HA GLN 111 - QD2 LEU 39 far 0 48 0 - 9.2-10.4 HA ASP 32 - QD2 LEU 39 far 0 70 0 - 9.5-10.7 HA ASN 139 - QD2 LEU 87 far 0 97 0 - 9.9-12.7 Violated in 8 structures by 0.13 A. Peak 2803 from aliabs.peaks (1.62, 0.71, 22.08 ppm; 3.10 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.5-3.2 3.1=95, 1.8/2804=72...(24) HB3 LEU 26 + QD2 LEU 39 OK 32 42 80 95 3.0-5.6 3.1/8121=33, ~10915=19...(19) HB2 LEU 79 - QD2 LEU 87 far 0 71 0 - 7.3-10.7 HB3 LEU 64 - QD2 LEU 39 far 0 70 0 - 7.5-8.5 HG LEU 108 - QD2 LEU 87 far 0 95 0 - 7.9-12.0 HB2 LYS 114 - QD2 LEU 39 far 0 35 0 - 8.6-10.5 HG3 LYS 34 - QD2 LEU 39 far 0 70 0 - 9.0-10.0 HB2 LEU 97 - QD2 LEU 87 far 0 92 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 2804 from aliabs.peaks (1.24, 0.71, 22.08 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HD3 LYS 123 - QD2 LEU 39 far 0 69 0 - 8.2-13.0 HB3 LEU 97 - QD2 LEU 87 far 0 63 0 - 9.0-14.7 QG2 THR 107 - QD2 LEU 39 far 0 53 0 - 9.6-10.7 QG2 THR 107 - QD2 LEU 87 far 0 83 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2805 from aliabs.peaks (1.31, 0.71, 22.08 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 - QD2 LEU 87 far 8 76 10 - 3.1-6.5 HG12 ILE 83 - QD2 LEU 87 far 0 97 0 - 6.4-9.7 HG LEU 79 - QD2 LEU 87 far 0 100 0 - 7.3-10.4 QB ALA 104 - QD2 LEU 87 far 0 89 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 2806 from aliabs.peaks (0.71, 0.71, 22.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 QD2 LEU 39 + QD2 LEU 39 OK 60 60 - 100 Peak 2807 from aliabs.peaks (0.72, 0.71, 22.08 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 87 + QD2 LEU 87 OK 96 96 - 100 QD2 LEU 39 + QD2 LEU 39 OK 38 38 - 100 Reference assignment not found: QD1 LEU 87 - QD2 LEU 87 Peak 2810 from aliabs.peaks (4.64, 0.72, 25.72 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.6-4.1 2802/2.1=91, 4.0=73...(22) Violated in 19 structures by 0.35 A. Peak 2811 from aliabs.peaks (1.62, 0.72, 25.72 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.3 3.2=100 HB2 LEU 79 - QD1 LEU 87 far 0 71 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 2812 from aliabs.peaks (1.24, 0.72, 25.72 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.4-2.8 3.2=100 HB2 LEU 132 - QD1 LEU 87 far 0 60 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2813 from aliabs.peaks (1.31, 0.72, 25.72 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 + QD1 LEU 87 OK 49 76 65 99 3.3-4.6 10040=48, 1.8/10049=24...(50) HG12 ILE 83 - QD1 LEU 87 far 0 97 0 - 7.2-9.1 HG LEU 79 - QD1 LEU 87 far 0 100 0 - 7.7-9.4 QB ALA 104 - QD1 LEU 87 far 0 89 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2814 from aliabs.peaks (0.71, 0.72, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 87 + QD1 LEU 87 OK 96 96 - 100 Reference assignment not found: QD2 LEU 87 - QD1 LEU 87 Peak 2815 from aliabs.peaks (0.72, 0.72, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 2818 from aliabs.peaks (4.19, 4.19, 60.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HA TRP 88 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 30 30 - 100 Peak 2819 from aliabs.peaks (3.31, 4.19, 60.27 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 109 - HA TRP 88 far 0 97 0 - 8.1-10.6 HD2 ARG 124 - HA PHE 38 far 0 40 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 2820 from aliabs.peaks (3.07, 4.19, 60.27 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HE3 LYS 34 - HA PHE 38 far 0 32 0 - 6.5-10.6 HE2 LYS 34 - HA PHE 38 far 0 29 0 - 6.6-10.9 HE2 LYS 86 - HA TRP 88 far 0 98 0 - 9.8-10.7 HA2 GLY 78 - HA TRP 88 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2822 from aliabs.peaks (7.25, 4.19, 60.27 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.0-2.8 2822=100, 8998/8976=57...(17) Violated in 0 structures by 0.00 A. Peak 2828 from aliabs.peaks (2.40, 4.19, 60.27 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 3.0-3.7 2953=100, 2.1/8976=73...(21) HG3 GLU 37 - HA PHE 38 far 1 25 5 - 4.6-6.6 HG2 MET 46 - HA PHE 38 far 0 38 0 - 9.2-12.1 HG3 MET 59 - HA TRP 88 far 0 100 0 - 9.5-12.3 HG2 MET 59 - HA TRP 88 far 0 99 0 - 9.5-12.3 QE MET 46 - HA PHE 38 far 0 32 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2830 from aliabs.peaks (4.19, 3.31, 29.06 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HA THR 102 - HB2 TRP 88 far 0 63 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2831 from aliabs.peaks (3.31, 3.31, 29.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 88 + HB2 TRP 88 OK 100 100 - 100 Peak 2832 from aliabs.peaks (3.07, 3.31, 29.06 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HB2 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 86 - HB2 TRP 88 far 0 98 0 - 8.1-10.9 HE3 LYS 86 - HB2 TRP 88 far 0 97 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2833 from aliabs.peaks (7.48, 3.31, 29.06 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.5-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 2840 from aliabs.peaks (4.19, 3.07, 29.06 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HA THR 102 - HB3 TRP 88 far 0 63 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2841 from aliabs.peaks (3.31, 3.07, 29.06 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HB3 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HB3 TRP 88 far 0 97 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 2842 from aliabs.peaks (3.07, 3.07, 29.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 88 + HB3 TRP 88 OK 100 100 - 100 Peak 2843 from aliabs.peaks (7.48, 3.07, 29.06 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2849 from aliabs.peaks (4.30, 4.30, 59.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 89 + HA ARG 89 OK 100 100 - 100 Peak 2850 from aliabs.peaks (1.93, 4.30, 59.11 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 89 + HA ARG 89 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 101 - HA ARG 89 far 0 60 0 - 6.8-9.4 HB2 LYS 86 - HA ARG 89 far 0 97 0 - 7.1-8.5 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 2851 from aliabs.peaks (1.90, 4.30, 59.11 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LYS 93 - HA ARG 89 far 0 98 0 - 4.6-5.4 HB ILE 101 - HA ARG 89 far 0 100 0 - 6.8-9.4 HB2 LYS 86 - HA ARG 89 far 0 78 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2852 from aliabs.peaks (1.67, 4.30, 59.11 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.99: * HG2 ARG 89 + HA ARG 89 OK 99 100 100 99 3.4-3.8 3.8=86, 1.8/2853=74...(7) HD3 LYS 93 - HA ARG 89 far 0 100 0 - 4.5-8.1 HG LEU 97 - HA ARG 89 far 0 87 0 - 4.8-8.9 HB2 LEU 95 - HA ARG 89 far 0 100 0 - 7.8-11.6 Violated in 13 structures by 0.06 A. Peak 2853 from aliabs.peaks (1.72, 4.30, 59.11 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.98: * HG3 ARG 89 + HA ARG 89 OK 98 100 100 98 2.3-3.7 3.8=83, 1.8/2852=71...(6) HD2 LYS 93 - HA ARG 89 far 0 87 0 - 5.4-8.6 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 7.8-11.1 HB3 ARG 109 - HA ARG 89 far 0 100 0 - 9.5-12.4 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 9.7-11.2 Violated in 3 structures by 0.03 A. Peak 2854 from aliabs.peaks (3.25, 4.30, 59.11 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HA ARG 89 OK 94 100 95 99 3.3-5.3 3.0/2853=76, 3.0/2852=76...(5) HD3 ARG 89 + HA ARG 89 OK 92 93 100 99 3.4-4.9 3.0/2853=76, 3.0/2852=76...(5) Violated in 0 structures by 0.00 A. Peak 2855 from aliabs.peaks (3.23, 4.30, 59.11 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HA ARG 89 OK 99 100 100 99 3.4-4.9 3.0/2853=76, 3.0/2852=76...(5) HD2 ARG 89 + HA ARG 89 OK 87 93 95 99 3.3-5.3 3.0/2853=76, 3.0/2852=76...(5) Violated in 0 structures by 0.00 A. Peak 2858 from aliabs.peaks (4.25, 4.30, 59.11 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.57: * HB THR 92 + HA ARG 89 OK 35 100 35 100 4.4-5.3 2999=100, 2.1/8947=78...(9) HB THR 99 + HA ARG 89 OK 34 89 55 70 3.3-10.9 2.1/8949=49...(5) HA LYS 93 - HA ARG 89 far 0 63 0 - 6.2-6.9 Violated in 13 structures by 0.45 A. Peak 2859 from aliabs.peaks (4.30, 1.93, 28.79 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 89 - HB2 LYS 86 far 0 60 0 - 7.1-8.5 HA SER 100 - HB2 ARG 89 far 0 100 0 - 8.3-15.1 Violated in 0 structures by 0.00 A. Peak 2860 from aliabs.peaks (1.93, 1.93, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 89 + HB2 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 55 55 - 100 Peak 2861 from aliabs.peaks (1.90, 1.93, 28.79 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 93 - HB2 ARG 89 far 0 98 0 - 5.1-6.9 HB3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.4-8.3 HB2 LYS 86 - HB2 ARG 89 far 0 78 0 - 5.6-8.2 HG13 ILE 83 - HB2 LYS 86 far 0 29 0 - 7.0-8.6 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 2862 from aliabs.peaks (1.67, 1.93, 28.79 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 89 - HB2 LYS 86 far 0 60 0 - 4.3-10.1 HD3 LYS 93 - HB2 ARG 89 far 0 100 0 - 5.6-9.4 HG LEU 97 - HB2 ARG 89 far 0 87 0 - 7.7-11.7 HB2 LEU 95 - HB2 ARG 89 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2863 from aliabs.peaks (1.72, 1.93, 28.79 ppm; 3.14 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HD2 LYS 86 + HB2 LYS 86 OK 37 37 100 100 2.8-3.9 3.5=73, 1.8/2738=65...(47) HB2 LYS 85 - HB2 LYS 86 far 0 59 0 - 4.8-7.0 HD2 LYS 93 - HB2 ARG 89 far 0 87 0 - 4.8-9.7 HG3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.0-10.0 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.1-10.7 HB2 LYS 85 - HB2 ARG 89 far 0 99 0 - 8.1-10.1 HB3 ARG 109 - HB2 LYS 86 far 0 60 0 - 8.1-11.3 HB3 GLU 81 - HB2 LYS 86 far 0 60 0 - 9.4-11.6 HB3 LEU 95 - HB2 ARG 89 far 0 78 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2864 from aliabs.peaks (3.25, 1.93, 28.79 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.7-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.2-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 52 0 - 5.5-10.5 HD2 ARG 89 - HB2 LYS 86 far 0 60 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 2865 from aliabs.peaks (3.23, 1.93, 28.79 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-4.0 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.7-4.0 3.5=100 HD3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.5-10.5 HD2 ARG 89 - HB2 LYS 86 far 0 52 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 2867 from aliabs.peaks (4.30, 1.90, 28.79 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 100 - HB3 ARG 89 far 0 100 0 - 7.0-13.8 Violated in 0 structures by 0.00 A. Peak 2868 from aliabs.peaks (1.93, 1.90, 28.79 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 86 - HB3 ARG 89 far 0 97 0 - 5.4-8.3 HB ILE 101 - HB3 ARG 89 far 0 60 0 - 7.9-10.8 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 2869 from aliabs.peaks (1.90, 1.90, 28.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 89 + HB3 ARG 89 OK 100 100 - 100 Peak 2870 from aliabs.peaks (1.67, 1.90, 28.79 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD3 LYS 93 - HB3 ARG 89 far 0 100 0 - 4.5-9.8 HG LEU 97 - HB3 ARG 89 far 0 87 0 - 6.9-11.2 HB2 LEU 95 - HB3 ARG 89 far 0 100 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2871 from aliabs.peaks (1.72, 1.90, 28.79 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD2 LYS 93 - HB3 ARG 89 far 0 87 0 - 4.3-10.2 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 7.8-11.7 HB2 LYS 85 - HB3 ARG 89 far 0 99 0 - 8.7-11.1 HB3 LEU 95 - HB3 ARG 89 far 0 78 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 2872 from aliabs.peaks (3.25, 1.90, 28.79 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2873 from aliabs.peaks (3.23, 1.90, 28.79 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.1-3.5 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.0-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2875 from aliabs.peaks (4.30, 1.67, 27.30 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.99: * HA ARG 89 + HG2 ARG 89 OK 96 100 100 96 3.4-3.8 2852=74, 2853/1.8=61...(6) HA ARG 140 + HG2 ARG 140 OK 77 77 100 100 3.3-4.1 4707=93, 4708/1.8=72...(29) HA ARG 140 - HG3 ARG 141 far 0 66 0 - 5.5-7.5 HA SER 100 - HG2 ARG 89 far 0 100 0 - 7.2-14.1 Violated in 2 structures by 0.01 A. Peak 2876 from aliabs.peaks (1.93, 1.67, 27.30 ppm; 2.85 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 79 79 100 100 2.2-2.8 2.9=91, 4718/1.8=67...(45) HB ILE 136 - HG2 ARG 140 far 0 80 0 - 3.9-5.9 HB2 ARG 140 - HG3 ARG 141 far 0 68 0 - 4.2-8.1 HB2 LYS 86 - HG2 ARG 89 far 0 97 0 - 4.3-10.1 HB ILE 136 - HG3 ARG 141 far 0 69 0 - 8.5-12.0 HB ILE 101 - HG2 ARG 89 far 0 60 0 - 9.1-12.2 HB3 PRO 98 - HG2 ARG 89 far 0 87 0 - 9.1-15.0 HG13 ILE 83 - HG2 ARG 140 far 0 80 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 89 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2877 from aliabs.peaks (1.90, 1.67, 27.30 ppm; 3.05 A): 4 out of 14 assignments used, quality = 1.00: * HB3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB3 ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.8-2.9 2.9=100 HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.3-3.0 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.2-2.8 2.9=100 HB3 ARG 141 - HG2 ARG 140 far 11 73 15 - 3.8-7.7 HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 4.1-7.9 HB2 ARG 140 - HG3 ARG 141 far 0 38 0 - 4.2-8.1 HB2 LYS 86 - HG2 ARG 89 far 0 78 0 - 4.3-10.1 HB3 ARG 140 - HG3 ARG 141 far 0 66 0 - 4.9-7.2 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 6.8-15.8 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 7.0-12.5 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 9.1-12.2 HG13 ILE 83 - HG2 ARG 140 far 0 41 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 89 far 0 60 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2878 from aliabs.peaks (1.67, 1.67, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HG2 ARG 89 OK 100 100 - 100 HG2 ARG 140 + HG2 ARG 140 OK 74 74 - 100 HG3 ARG 141 + HG3 ARG 141 OK 55 55 - 100 Peak 2879 from aliabs.peaks (1.72, 1.67, 27.30 ppm; 2.50 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 + HG2 ARG 140 OK 69 69 100 100 1.8-1.8 1.8=100 HD2 LYS 93 - HG2 ARG 89 far 4 87 5 - 3.3-8.8 HG3 ARG 140 - HG3 ARG 141 far 0 58 0 - 5.6-8.9 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 5.8-16.0 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 6.5-13.1 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 6.9-10.3 HB2 LYS 85 - HG2 ARG 89 far 0 99 0 - 7.3-12.2 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 7.3-12.6 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2880 from aliabs.peaks (3.25, 1.67, 27.30 ppm; 2.90 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HG2 ARG 89 OK 97 100 100 97 2.2-3.0 3.0=91, 2888/1.8=33...(6) HD3 ARG 89 + HG2 ARG 89 OK 90 93 100 97 2.3-3.0 3.0=91, 2888/1.8=31...(6) Violated in 0 structures by 0.00 A. Peak 2881 from aliabs.peaks (3.23, 1.67, 27.30 ppm; 2.96 A): 5 out of 8 assignments used, quality = 1.00: * HD3 ARG 89 + HG2 ARG 89 OK 99 100 100 99 2.3-3.0 3.0=97, 2888/1.8=28...(6) HD2 ARG 89 + HG2 ARG 89 OK 92 93 100 99 2.2-3.0 3.0=97, 2888/1.8=30...(6) HD2 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD3 ARG 141 + HG3 ARG 141 OK 36 36 100 98 2.2-3.0 3.0=97, 3.5/1969=16...(6) HD2 ARG 140 - HG3 ARG 141 far 0 54 0 - 4.9-10.1 HD3 ARG 140 - HG3 ARG 141 far 0 54 0 - 6.4-10.3 HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 2883 from aliabs.peaks (4.30, 1.72, 27.30 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HG3 ARG 89 OK 99 100 100 99 2.3-3.7 2853=90, 2852/1.8=67...(5) HA ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.1-4.2 4708=86, 4707/1.8=80...(25) HA SER 100 - HG3 ARG 89 far 0 100 0 - 6.1-13.2 Violated in 0 structures by 0.00 A. Peak 2884 from aliabs.peaks (1.93, 1.72, 27.30 ppm; 2.89 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.5-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.2-2.9 2.9=95, 1.8/4728=64...(40) HB ILE 136 - HG3 ARG 140 far 0 68 0 - 4.5-5.9 HB2 LYS 86 - HG3 ARG 89 far 0 97 0 - 5.0-10.0 HB ILE 101 - HG3 ARG 89 far 0 60 0 - 7.4-12.1 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 7.6-14.2 HG13 ILE 83 - HG3 ARG 89 far 0 100 0 - 9.6-13.2 HG13 ILE 83 - HG3 ARG 140 far 0 67 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2885 from aliabs.peaks (1.90, 1.72, 27.30 ppm; 2.93 A): 3 out of 10 assignments used, quality = 1.00: * HB3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB3 ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.7-2.9 2.9=99, 1.8/4718=62...(41) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 100 2.2-2.9 2.9=99, 1.8/4728=66...(41) HB3 LYS 93 - HG3 ARG 89 far 0 98 0 - 3.8-7.6 HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 4.0-7.4 HB2 LYS 86 - HG3 ARG 89 far 0 78 0 - 5.0-10.0 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 5.8-15.5 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 7.4-12.1 HG13 ILE 83 - HG3 ARG 89 far 0 60 0 - 9.6-13.2 HG13 ILE 83 - HG3 ARG 140 far 0 34 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2886 from aliabs.peaks (1.67, 1.72, 27.30 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 1.8-1.8 1.8=100 HD3 LYS 93 - HG3 ARG 89 far 5 100 5 - 3.3-9.4 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 5.6-11.1 HG3 ARG 141 - HG3 ARG 140 far 0 54 0 - 5.6-8.9 HG13 ILE 136 - HG3 ARG 140 far 0 68 0 - 6.1-7.2 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 7.1-17.6 HB2 LEU 95 - HG3 ARG 89 far 0 100 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 2887 from aliabs.peaks (1.72, 1.72, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 89 + HG3 ARG 89 OK 100 100 - 100 HG3 ARG 140 + HG3 ARG 140 OK 57 57 - 100 Peak 2888 from aliabs.peaks (3.25, 1.72, 27.30 ppm; 2.97 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HG3 ARG 89 OK 99 100 100 99 2.3-3.0 3.0=98, 2880/1.8=36...(6) HD3 ARG 89 + HG3 ARG 89 OK 93 93 100 99 2.3-3.0 3.0=98, 2880/1.8=33...(6) Violated in 0 structures by 0.00 A. Peak 2889 from aliabs.peaks (3.23, 1.72, 27.30 ppm; 3.01 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 89 + HG3 ARG 89 OK 93 93 100 100 2.3-3.0 3.0=100 HD3 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.3-3.0 2.9=100 HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 2891 from aliabs.peaks (4.30, 3.25, 43.17 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.99: * HA ARG 89 + HD2 ARG 89 OK 93 100 95 98 3.3-5.3 2853/3.0=75, 2852/3.0=74...(5) HA ARG 89 + HD3 ARG 89 OK 79 81 100 98 3.4-4.9 2853/3.0=75, 2852/3.0=74...(5) HA SER 100 - HD2 ARG 89 far 5 100 5 - 4.8-13.2 HA SER 100 - HD3 ARG 89 far 0 81 0 - 6.1-13.3 Violated in 1 structures by 0.00 A. Peak 2892 from aliabs.peaks (1.93, 3.25, 43.17 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.7-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.2-4.0 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 74 0 - 5.5-10.5 HB2 LYS 86 - HD2 ARG 89 far 0 97 0 - 6.5-9.5 HB ILE 101 - HD2 ARG 89 far 0 60 0 - 7.0-12.7 HB ILE 101 - HD3 ARG 89 far 0 42 0 - 8.1-12.1 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 8.2-14.4 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 2893 from aliabs.peaks (1.90, 3.25, 43.17 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.0-3.5 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.1-3.5 3.5=100 HB2 LYS 86 - HD3 ARG 89 far 0 56 0 - 5.5-10.5 HB3 LYS 93 - HD2 ARG 89 far 0 98 0 - 5.8-7.4 HB3 LYS 93 - HD3 ARG 89 far 0 76 0 - 6.1-8.8 HB2 LYS 86 - HD2 ARG 89 far 0 78 0 - 6.5-9.5 HB ILE 101 - HD2 ARG 89 far 0 100 0 - 7.0-12.7 HB ILE 101 - HD3 ARG 89 far 0 80 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 2894 from aliabs.peaks (1.67, 3.25, 43.17 ppm; 3.34 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HD3 LYS 93 - HD2 ARG 89 far 0 100 0 - 5.4-9.4 HD3 LYS 93 - HD3 ARG 89 far 0 81 0 - 5.6-9.9 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 7.4-13.1 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 2895 from aliabs.peaks (1.72, 3.25, 43.17 ppm; 3.85 A): 2 out of 8 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 LYS 93 - HD3 ARG 89 far 0 64 0 - 5.3-10.3 HD2 LYS 93 - HD2 ARG 89 far 0 87 0 - 5.4-10.0 HB2 LYS 85 - HD3 ARG 89 far 0 79 0 - 7.8-12.7 HD2 LYS 86 - HD3 ARG 89 far 0 52 0 - 8.4-13.0 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 8.4-13.4 HB2 LYS 85 - HD2 ARG 89 far 0 99 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 2896 from aliabs.peaks (3.25, 3.25, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HD2 ARG 89 OK 100 100 - 100 HD3 ARG 89 + HD3 ARG 89 OK 70 70 - 100 Peak 2897 from aliabs.peaks (3.23, 3.25, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 89 + HD2 ARG 89 OK 93 93 - 100 HD3 ARG 89 + HD3 ARG 89 OK 81 81 - 100 Reference assignment not found: HD3 ARG 89 - HD2 ARG 89 Peak 2899 from aliabs.peaks (4.30, 3.23, 43.17 ppm; 4.65 A): 4 out of 6 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 100 100 100 100 3.4-4.9 2853/3.0=83, 2852/3.0=83...(5) HA ARG 89 + HD2 ARG 89 OK 80 81 100 100 3.3-5.3 2853/3.0=83, 2852/3.0=83...(5) HA ARG 140 + HD3 ARG 140 OK 59 59 100 100 3.2-5.2 4707/2.9=89, 4708/2.9=89...(35) HA ARG 140 + HD2 ARG 140 OK 59 59 100 100 3.5-4.5 4707/2.9=89, 4708/2.9=89...(35) HA SER 100 - HD2 ARG 89 far 4 81 5 - 4.8-13.2 HA SER 100 - HD3 ARG 89 far 0 100 0 - 6.1-13.3 Violated in 0 structures by 0.00 A. Peak 2900 from aliabs.peaks (1.93, 3.23, 43.17 ppm; 3.74 A): 4 out of 12 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.2-4.0 3.5=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.7-4.0 3.5=100 HB2 ARG 140 + HD2 ARG 140 OK 60 60 100 100 3.0-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 60 60 100 100 3.0-4.0 3.4=100 HB ILE 136 - HD3 ARG 140 far 0 62 0 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 62 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 97 0 - 5.5-10.5 HB2 LYS 86 - HD2 ARG 89 far 0 74 0 - 6.5-9.5 HB ILE 101 - HD2 ARG 89 far 0 42 0 - 7.0-12.7 HB ILE 101 - HD3 ARG 89 far 0 60 0 - 8.1-12.1 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 8.2-14.4 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 2901 from aliabs.peaks (1.90, 3.23, 43.17 ppm; 4.07 A): 6 out of 16 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.1-3.5 3.5=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.0-3.5 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 59 59 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 59 59 100 100 1.9-3.5 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 33 33 100 100 3.0-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 33 33 100 100 3.0-4.0 3.4=100 HB2 ARG 144 - HD2 ARG 140 far 2 32 5 - 4.4-16.5 HB3 ARG 141 - HD2 ARG 140 far 0 55 0 - 5.0-9.2 HB2 LYS 86 - HD3 ARG 89 far 0 78 0 - 5.5-10.5 HB3 LYS 93 - HD2 ARG 89 far 0 76 0 - 5.8-7.4 HB2 ARG 144 - HD3 ARG 140 far 0 32 0 - 6.0-16.5 HB3 LYS 93 - HD3 ARG 89 far 0 98 0 - 6.1-8.8 HB3 ARG 141 - HD3 ARG 140 far 0 55 0 - 6.4-8.7 HB2 LYS 86 - HD2 ARG 89 far 0 56 0 - 6.5-9.5 HB ILE 101 - HD2 ARG 89 far 0 80 0 - 7.0-12.7 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 2902 from aliabs.peaks (1.67, 3.23, 43.17 ppm; 3.48 A): 4 out of 14 assignments used, quality = 1.00: * HG2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD2 ARG 140 OK 56 56 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD3 ARG 140 OK 56 56 100 100 2.2-3.0 2.9=100 HG3 ARG 141 - HD2 ARG 140 far 0 49 0 - 4.9-10.1 HD3 LYS 93 - HD2 ARG 89 far 0 81 0 - 5.4-9.4 HD3 LYS 93 - HD3 ARG 89 far 0 100 0 - 5.6-9.9 HG13 ILE 136 - HD3 ARG 140 far 0 62 0 - 6.0-8.1 HG13 ILE 136 - HD2 ARG 140 far 0 62 0 - 6.1-9.1 HG3 ARG 141 - HD3 ARG 140 far 0 49 0 - 6.4-10.3 HB2 ARG 145 - HD2 ARG 140 far 0 61 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 61 0 - 6.9-19.9 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 7.4-13.1 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 2903 from aliabs.peaks (1.72, 3.23, 43.17 ppm; 3.83 A): 4 out of 14 assignments used, quality = 1.00: * HG3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HG3 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.3-3.0 2.9=100 HB3 ARG 144 - HD2 ARG 140 far 3 61 5 - 3.5-15.8 HB3 ARG 144 - HD3 ARG 140 far 3 61 5 - 4.5-17.2 HD2 LYS 93 - HD3 ARG 89 far 0 87 0 - 5.3-10.3 HD2 LYS 93 - HD2 ARG 89 far 0 64 0 - 5.4-10.0 HB3 ARG 109 - HD3 ARG 140 far 0 61 0 - 7.3-10.9 HB3 ARG 109 - HD2 ARG 140 far 0 61 0 - 7.7-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 99 0 - 7.8-12.7 HD2 LYS 86 - HD3 ARG 89 far 0 73 0 - 8.4-13.0 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 8.4-13.4 HB2 LYS 85 - HD2 ARG 89 far 0 79 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 2904 from aliabs.peaks (3.25, 3.23, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 89 + HD3 ARG 89 OK 93 93 - 100 HD2 ARG 89 + HD2 ARG 89 OK 81 81 - 100 Reference assignment not found: HD2 ARG 89 - HD3 ARG 89 Peak 2905 from aliabs.peaks (3.23, 3.23, 43.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HD3 ARG 89 OK 100 100 - 100 HD2 ARG 89 + HD2 ARG 89 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 47 47 - 100 HD2 ARG 140 + HD2 ARG 140 OK 47 47 - 100 Peak 2908 from aliabs.peaks (4.08, 4.08, 58.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 HA GLN 25 + HA GLN 25 OK 41 41 - 100 Peak 2909 from aliabs.peaks (2.02, 4.08, 58.53 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 90 + HA GLU 90 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 95 95 100 100 2.3-2.5 3.0=100 HB VAL 63 - HA GLN 25 far 0 50 0 - 6.6-7.8 HB ILE 56 - HA GLN 25 far 0 26 0 - 7.7-10.5 QE MET 11 - HA GLN 25 far 0 38 0 - 7.8-19.5 QE MET 59 - HA GLU 90 far 0 98 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2910 from aliabs.peaks (2.00, 4.08, 58.53 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 GLU 90 + HA GLU 90 OK 95 95 100 100 3.0-3.0 3.0=100 HB VAL 63 - HA GLN 25 far 0 57 0 - 6.6-7.8 HB ILE 56 - HA GLN 25 far 0 45 0 - 7.7-10.5 QE MET 11 - HA GLN 25 far 0 53 0 - 7.8-19.5 QE MET 59 - HA GLU 90 far 0 100 0 - 9.0-10.5 HB3 GLU 75 - HA GLU 90 far 0 68 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2911 from aliabs.peaks (2.27, 4.08, 58.53 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.5-3.7 3.8=94, 1.8/2939=50...(16) HG3 GLU 90 + HA GLU 90 OK 90 90 100 100 3.4-3.9 3.8=94, 1.8/2932=49...(16) HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.2-8.9 HG3 GLN 62 - HA GLN 25 far 0 50 0 - 8.0-13.3 HG2 GLN 62 - HA GLN 25 far 0 51 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 2912 from aliabs.peaks (2.26, 4.08, 58.53 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 90 + HA GLU 90 OK 99 100 100 99 3.4-3.9 3.8=86, 1.8/2932=47...(16) HG2 GLU 90 + HA GLU 90 OK 90 90 100 99 2.5-3.7 3.8=86, 1.8/2939=48...(15) HG3 GLN 62 - HA GLN 25 far 0 57 0 - 8.0-13.3 HG2 GLN 62 - HA GLN 25 far 0 56 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 2915 from aliabs.peaks (1.84, 4.08, 58.53 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.95: * HB2 LYS 93 + HA GLU 90 OK 95 100 95 100 3.2-4.9 3021=100, 1.8/3033=88...(4) HB3 GLU 28 - HA GLN 25 poor 19 47 40 - 2.7-5.9 HB2 LYS 24 - HA GLN 25 poor 16 30 90 58 3.9-5.3 3.0/11311=21...(6) HB3 LYS 76 - HA GLU 90 far 0 90 0 - 8.0-9.4 HB3 MET 68 - HA GLN 25 far 0 41 0 - 9.5-13.0 HB3 LYS 85 - HA GLU 90 far 0 76 0 - 9.6-11.7 HG LEU 69 - HA GLU 90 far 0 89 0 - 9.9-11.5 Violated in 3 structures by 0.07 A. Peak 2916 from aliabs.peaks (1.89, 4.08, 58.53 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 93 + HA GLU 90 OK 100 100 100 100 2.4-3.3 3033=100, 1.8/3021=82...(4) HB3 ARG 89 - HA GLU 90 far 0 98 0 - 4.6-5.6 HB3 LYS 24 - HA GLN 25 far 0 55 0 - 4.7-5.8 HB2 GLN 62 - HA GLN 25 far 0 55 0 - 7.0-12.8 QE MET 68 - HA GLU 90 far 0 73 0 - 7.7-8.7 HB3 LYS 85 - HA GLU 90 far 0 71 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2918 from aliabs.peaks (4.08, 2.02, 28.78 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB2 GLU 90 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2919 from aliabs.peaks (2.02, 2.02, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + HB2 GLU 90 OK 100 100 - 100 HB3 GLU 90 + HB3 GLU 90 OK 75 75 - 100 Peak 2920 from aliabs.peaks (2.00, 2.02, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB2 GLU 90 + HB2 GLU 90 OK 95 95 - 100 HB3 GLU 90 + HB3 GLU 90 OK 84 84 - 100 Reference assignment not found: HB3 GLU 90 - HB2 GLU 90 Peak 2921 from aliabs.peaks (2.27, 2.02, 28.78 ppm; 3.63 A): 4 out of 7 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.7 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 70 0 - 4.8-6.9 HG3 GLU 75 - HB2 GLU 90 far 0 90 0 - 5.0-6.6 HG3 GLU 81 - HB2 GLU 90 far 0 83 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2922 from aliabs.peaks (2.26, 2.02, 28.78 ppm; 4.06 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.7 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.8 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2925 from aliabs.peaks (4.08, 2.00, 28.78 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.3-2.5 3.0=100 HA GLU 90 + HB2 GLU 90 OK 84 84 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2926 from aliabs.peaks (2.02, 2.00, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 90 + HB3 GLU 90 OK 95 95 - 100 HB2 GLU 90 + HB2 GLU 90 OK 84 84 - 100 Reference assignment not found: HB2 GLU 90 - HB3 GLU 90 Peak 2927 from aliabs.peaks (2.00, 2.00, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 90 + HB3 GLU 90 OK 100 100 - 100 HB2 GLU 90 + HB2 GLU 90 OK 75 75 - 100 Peak 2928 from aliabs.peaks (2.27, 2.00, 28.78 ppm; 3.58 A): 4 out of 7 assignments used, quality = 1.00: * HG2 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.2-2.8 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.2-2.7 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 4.8-6.9 HG3 GLU 75 - HB2 GLU 90 far 0 70 0 - 5.0-6.6 HG3 GLU 81 - HB2 GLU 90 far 0 63 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2929 from aliabs.peaks (2.26, 2.00, 28.78 ppm; 3.95 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.2-2.7 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2932 from aliabs.peaks (4.08, 2.27, 36.00 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: * HA GLU 90 + HG2 GLU 90 OK 96 100 100 96 2.5-3.7 3.8=65, 2912/1.8=35...(14) HA GLU 90 + HG3 GLU 90 OK 71 73 100 97 3.4-3.9 3.8=65, 2911/1.8=33...(16) HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 2933 from aliabs.peaks (2.02, 2.27, 36.00 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-2.7 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.2-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 33 0 - 4.8-6.9 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 2934 from aliabs.peaks (2.00, 2.27, 36.00 ppm; 3.00 A): 6 out of 10 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.2-2.8 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.2-2.7 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.3-2.9 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 21 21 100 100 2.3-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 4.8-6.9 HB2 GLU 90 - HG3 GLU 75 far 0 33 0 - 5.0-6.6 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 8.2-10.1 HB3 GLU 75 - HG2 GLU 90 far 0 68 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 2935 from aliabs.peaks (2.27, 2.27, 36.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HG2 GLU 90 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 76 76 - 100 HG3 GLU 90 + HG3 GLU 90 OK 60 60 - 100 HG3 GLU 75 + HG3 GLU 75 OK 31 31 - 100 Peak 2936 from aliabs.peaks (2.26, 2.27, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 90 + HG2 GLU 90 OK 90 90 - 100 HG3 GLU 90 + HG3 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 61 61 - 100 Reference assignment not found: HG3 GLU 90 - HG2 GLU 90 Peak 2939 from aliabs.peaks (4.08, 2.26, 36.00 ppm; 3.26 A): 2 out of 2 assignments used, quality = 0.99: * HA GLU 90 + HG3 GLU 90 OK 96 100 100 96 3.4-3.9 3.8=62, 2911/1.8=32...(16) HA GLU 90 + HG2 GLU 90 OK 70 73 100 96 2.5-3.7 3.8=62, 2912/1.8=34...(15) Violated in 1 structures by 0.00 A. Peak 2940 from aliabs.peaks (2.02, 2.26, 36.00 ppm; 3.02 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.2-2.8 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2941 from aliabs.peaks (2.00, 2.26, 36.00 ppm; 3.12 A): 5 out of 7 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.2-2.7 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.2-2.8 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.3-2.9 3.0=100 HB3 GLU 75 - HG3 GLU 90 far 0 68 0 - 8.2-10.1 HB3 GLU 75 - HG2 GLU 90 far 0 43 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 2942 from aliabs.peaks (2.27, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 90 + HG3 GLU 90 OK 90 90 - 100 HG2 GLU 90 + HG2 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Reference assignment not found: HG2 GLU 90 - HG3 GLU 90 Peak 2943 from aliabs.peaks (2.26, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HG3 GLU 90 OK 100 100 - 100 HG2 GLU 90 + HG2 GLU 90 OK 60 60 - 100 HG3 GLU 142 + HG3 GLU 142 OK 35 35 - 100 Peak 2946 from aliabs.peaks (3.71, 3.71, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 91 + HA ILE 91 OK 100 100 - 100 Peak 2947 from aliabs.peaks (2.40, 3.71, 62.40 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 MET 68 - HA ILE 91 far 0 71 0 - 8.1-9.2 HG3 MET 59 - HA ILE 91 far 0 100 0 - 9.5-13.1 HG2 MET 59 - HA ILE 91 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2948 from aliabs.peaks (0.94, 3.71, 62.40 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + HA ILE 91 OK 100 100 100 100 2.2-2.3 3.2=100 HB2 LEU 108 - HA ILE 91 far 0 89 0 - 6.8-8.2 QD2 LEU 29 - HA ILE 91 far 0 78 0 - 9.3-12.7 HB2 LEU 64 - HA ILE 91 far 0 65 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2949 from aliabs.peaks (1.44, 3.71, 62.40 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HA ILE 91 OK 100 100 100 100 3.3-4.0 3.8=100 HG3 LYS 93 - HA ILE 91 far 0 71 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 2950 from aliabs.peaks (1.06, 3.71, 62.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HA ILE 91 OK 100 100 100 100 3.2-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2951 from aliabs.peaks (0.34, 3.71, 62.40 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HA ILE 91 OK 100 100 100 100 2.1-2.5 2987=100, 2989/2963=55...(29) Violated in 0 structures by 0.00 A. Peak 2953 from aliabs.peaks (4.19, 2.40, 35.83 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HB ILE 91 OK 100 100 100 100 3.0-3.7 2828=100, 8976/2.1=81...(21) HA LEU 64 - HB ILE 91 far 0 99 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 2955 from aliabs.peaks (3.71, 2.40, 35.83 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HB ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 108 - HB ILE 91 far 0 78 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2956 from aliabs.peaks (2.40, 2.40, 35.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 91 + HB ILE 91 OK 100 100 - 100 Peak 2957 from aliabs.peaks (0.94, 2.40, 35.83 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + HB ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 108 + HB ILE 91 OK 47 89 60 89 4.1-5.3 3.2/9944=31, ~10173=18...(19) HB2 LEU 64 - HB ILE 91 far 0 65 0 - 7.6-9.2 QD2 LEU 29 - HB ILE 91 far 0 78 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2958 from aliabs.peaks (1.44, 2.40, 35.83 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 LYS 93 - HB ILE 91 far 0 71 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2959 from aliabs.peaks (1.06, 2.40, 35.83 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LEU 116 - HB ILE 91 far 0 98 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2960 from aliabs.peaks (0.34, 2.40, 35.83 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HB ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2963 from aliabs.peaks (3.71, 0.94, 17.96 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.2-2.3 3.2=100 HA LEU 108 - QG2 ILE 91 far 0 78 0 - 5.4-6.5 HB THR 74 - QG2 ILE 91 far 0 100 0 - 7.7-8.3 HA THR 107 - QG2 ILE 91 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2964 from aliabs.peaks (2.40, 0.94, 17.96 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 MET 68 - QG2 ILE 91 far 0 71 0 - 6.6-7.1 HG3 MET 59 - QG2 ILE 91 far 0 100 0 - 6.8-10.4 HG2 MET 59 - QG2 ILE 91 far 0 99 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 2965 from aliabs.peaks (0.94, 0.94, 17.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 91 + QG2 ILE 91 OK 100 100 - 100 Peak 2966 from aliabs.peaks (1.44, 0.94, 17.96 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.4-3.2 3.2=100 HB3 LEU 66 - QG2 ILE 91 far 0 63 0 - 7.8-8.4 HG3 LYS 93 - QG2 ILE 91 far 0 71 0 - 8.2-9.0 HG LEU 126 - QG2 ILE 91 far 0 73 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 2967 from aliabs.peaks (1.06, 0.94, 17.96 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.3-3.2 3.2=98, 2.1/2989=73...(24) HB2 LEU 116 - QG2 ILE 91 far 0 98 0 - 6.4-8.6 QD2 LEU 26 - QG2 ILE 91 far 0 81 0 - 7.8-9.4 QG2 THR 110 - QG2 ILE 91 far 0 83 0 - 9.1-10.3 Violated in 2 structures by 0.00 A. Peak 2968 from aliabs.peaks (0.34, 0.94, 17.96 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 91 + QG2 ILE 91 OK 100 100 100 100 1.8-2.1 2989=100, 2.1/2967=62...(29) QD2 LEU 42 - QG2 ILE 91 far 0 99 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2971 from aliabs.peaks (3.71, 1.44, 26.96 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.3-4.0 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 78 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 2972 from aliabs.peaks (2.40, 1.44, 26.96 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 MET 59 - HG12 ILE 91 far 0 100 0 - 9.7-13.0 HG2 MET 59 - HG12 ILE 91 far 0 99 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2973 from aliabs.peaks (0.94, 1.44, 26.96 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-3.2 3.2=100 HB2 LEU 108 - HG12 ILE 91 far 0 89 0 - 4.8-6.5 HB2 LEU 64 - HG12 ILE 91 far 0 65 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2974 from aliabs.peaks (1.44, 1.44, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 91 + HG12 ILE 91 OK 100 100 - 100 Peak 2975 from aliabs.peaks (1.06, 1.44, 26.96 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2976 from aliabs.peaks (0.34, 1.44, 26.96 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2979 from aliabs.peaks (3.71, 1.06, 26.96 ppm; 5.70 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + HG13 ILE 91 OK 100 100 100 100 3.2-4.0 3.8=100 HA LEU 108 - HG13 ILE 91 far 0 78 0 - 7.0-8.9 HB THR 74 - HG13 ILE 91 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2980 from aliabs.peaks (2.40, 1.06, 26.96 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 MET 59 - HG13 ILE 91 far 0 100 0 - 9.4-13.2 HG2 MET 59 - HG13 ILE 91 far 0 99 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2981 from aliabs.peaks (0.94, 1.06, 26.96 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.3-3.2 3.2=100 HB2 LEU 108 - HG13 ILE 91 far 4 89 5 - 4.7-6.5 HB2 LEU 64 - HG13 ILE 91 far 0 65 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2982 from aliabs.peaks (1.44, 1.06, 26.96 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 93 - HG13 ILE 91 far 0 71 0 - 9.2-11.3 HG LEU 126 - HG13 ILE 91 far 0 73 0 - 9.4-15.1 HG3 LYS 86 - HG13 ILE 91 far 0 71 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2983 from aliabs.peaks (1.06, 1.06, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG13 ILE 91 OK 100 100 - 100 Peak 2984 from aliabs.peaks (0.34, 1.06, 26.96 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2987 from aliabs.peaks (3.71, 0.34, 10.47 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.5 2951=100, 2963/2989=57...(29) HB THR 74 - QD1 ILE 91 far 0 100 0 - 7.2-7.9 HA LEU 108 - QD1 ILE 91 far 0 78 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 2988 from aliabs.peaks (2.40, 0.34, 10.47 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + QD1 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 MET 68 - QD1 ILE 91 far 0 71 0 - 8.8-9.3 HG3 MET 59 - QD1 ILE 91 far 0 100 0 - 9.3-12.4 HG2 MET 59 - QD1 ILE 91 far 0 99 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2989 from aliabs.peaks (0.94, 0.34, 10.47 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.8-2.1 2968=100, 2967/2.1=60...(29) HB2 LEU 108 - QD1 ILE 91 far 0 89 0 - 5.7-6.9 HB2 LEU 64 - QD1 ILE 91 far 0 65 0 - 9.2-10.3 QD2 LEU 29 - QD1 ILE 91 far 0 78 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2990 from aliabs.peaks (1.44, 0.34, 10.47 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 126 - QD1 ILE 91 far 0 73 0 - 7.6-11.1 HG3 LYS 93 - QD1 ILE 91 far 0 71 0 - 8.1-8.8 HG3 LYS 86 - QD1 ILE 91 far 0 71 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 2991 from aliabs.peaks (1.06, 0.34, 10.47 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 116 - QD1 ILE 91 far 0 98 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 2992 from aliabs.peaks (0.34, 0.34, 10.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + QD1 ILE 91 OK 100 100 - 100 Peak 2995 from aliabs.peaks (3.66, 3.66, 66.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 92 + HA THR 92 OK 100 100 - 100 Peak 2996 from aliabs.peaks (4.25, 3.66, 66.86 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 92 + HA THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HA LYS 93 - HA THR 92 far 0 63 0 - 4.7-4.9 HA LEU 95 - HA THR 92 far 0 73 0 - 4.9-6.5 HB THR 99 - HA THR 92 far 0 89 0 - 5.0-11.0 Violated in 0 structures by 0.00 A. Peak 2997 from aliabs.peaks (1.16, 3.66, 66.86 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 92 + HA THR 92 OK 100 100 100 100 2.3-2.6 3.2=100 QD1 LEU 69 + HA THR 92 OK 42 78 95 57 3.4-4.5 9074/9067=24...(13) QB ALA 105 - HA THR 92 far 0 71 0 - 6.3-7.9 HB2 LEU 72 - HA THR 92 far 0 73 0 - 6.3-7.5 HG LEU 64 - HA THR 92 far 0 99 0 - 7.4-9.2 HG2 LYS 76 - HA THR 92 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2999 from aliabs.peaks (4.30, 4.25, 67.40 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.35: * HA ARG 89 + HB THR 92 OK 35 100 35 99 4.4-5.3 8947/2.1=78, 2858=57...(9) HA LEU 95 - HB THR 92 far 0 63 0 - 6.8-8.1 HA SER 100 - HB THR 92 far 0 100 0 - 7.2-11.1 Violated in 20 structures by 0.98 A. Peak 3001 from aliabs.peaks (3.66, 4.25, 67.40 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + HB THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HA2 GLY 94 - HB THR 92 far 0 96 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3002 from aliabs.peaks (4.25, 4.25, 67.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 92 + HB THR 92 OK 100 100 - 100 Peak 3003 from aliabs.peaks (1.16, 4.25, 67.40 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 92 + HB THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 - HB THR 92 far 0 78 0 - 4.9-6.1 QB ALA 105 - HB THR 92 far 0 71 0 - 5.4-7.2 HB2 LEU 72 - HB THR 92 far 0 73 0 - 8.4-9.4 HG LEU 64 - HB THR 92 far 0 99 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3006 from aliabs.peaks (3.66, 1.16, 21.95 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 92 + QG2 THR 92 OK 99 100 100 99 2.3-2.6 3.2=75, 2.9/7076=45...(21) HA2 GLY 94 - QG2 THR 92 far 0 96 0 - 7.5-7.7 HA ILE 83 - QG2 THR 92 far 0 97 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 3007 from aliabs.peaks (4.25, 1.16, 21.95 ppm; 2.61 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 92 + QG2 THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 99 - QG2 THR 92 far 4 89 5 - 3.4-9.1 HA LYS 93 - QG2 THR 92 far 0 63 0 - 5.2-5.4 HA LEU 95 - QG2 THR 92 far 0 73 0 - 6.4-7.8 HB THR 102 - QG2 THR 92 far 0 87 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 3008 from aliabs.peaks (1.16, 1.16, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 92 + QG2 THR 92 OK 100 100 - 100 Peak 3011 from aliabs.peaks (4.22, 4.22, 58.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HA LYS 93 OK 100 100 - 100 HA PHE 67 + HA PHE 67 OK 41 41 - 100 Peak 3012 from aliabs.peaks (1.84, 4.22, 58.61 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 68 - HA PHE 67 far 0 41 0 - 5.7-5.8 HG LEU 69 - HA PHE 67 far 0 45 0 - 7.5-8.1 HB3 MET 68 - HA LYS 93 far 0 83 0 - 8.6-10.3 HD3 LYS 36 - HA PHE 67 far 0 39 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3013 from aliabs.peaks (1.89, 4.22, 58.61 ppm; 2.98 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 LEU 69 - HA PHE 67 far 0 49 0 - 5.2-6.0 QE MET 68 - HA PHE 67 far 0 35 0 - 5.7-6.1 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.7-8.9 QE MET 68 - HA LYS 93 far 0 73 0 - 7.4-8.2 HB ILE 101 - HA LYS 93 far 0 95 0 - 7.8-11.0 HB2 MET 59 - HA LYS 93 far 0 81 0 - 9.0-12.5 HB2 GLN 62 - HA LYS 93 far 0 99 0 - 9.8-14.7 HB2 LYS 36 - HA PHE 67 far 0 46 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3014 from aliabs.peaks (1.54, 4.22, 58.61 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-3.6 3046=100, 1.8/3057=71...(24) HB2 LEU 29 - HA PHE 67 far 0 55 0 - 5.5-9.5 HB2 LYS 123 - HA PHE 67 far 0 32 0 - 9.1-14.1 HG3 PRO 57 - HA PHE 67 far 0 39 0 - 9.5-12.6 Violated in 3 structures by 0.04 A. Peak 3015 from aliabs.peaks (1.41, 4.22, 58.61 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.6-3.6 3057=100, 1.8/3046=74...(23) HB2 ARG 35 - HA PHE 67 far 0 53 0 - 5.1-7.8 HG LEU 116 - HA PHE 67 far 0 52 0 - 6.3-7.6 HG12 ILE 91 - HA LYS 93 far 0 71 0 - 8.3-9.6 Violated in 6 structures by 0.07 A. Peak 3016 from aliabs.peaks (1.71, 4.22, 58.61 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 93 + HA LYS 93 OK 100 100 100 100 1.9-4.5 3068=85, 3069/3.0=76...(39) HB3 LEU 95 - HA LYS 93 far 0 100 0 - 5.0-7.2 HG LEU 97 - HA LYS 93 far 0 76 0 - 5.1-7.5 HG LEU 26 - HA PHE 67 far 0 45 0 - 5.5-8.9 HG3 ARG 89 - HA LYS 93 far 0 87 0 - 5.6-9.3 HB3 LEU 95 - HA PHE 67 far 0 56 0 - 7.9-10.9 Violated in 12 structures by 0.14 A. Peak 3017 from aliabs.peaks (1.66, 4.22, 58.61 ppm; 3.79 A): 1 out of 11 assignments used, quality = 0.95: * HD3 LYS 93 + HA LYS 93 OK 95 100 95 100 2.1-5.1 3052/3046=71...(40) HB2 LEU 95 - HA LYS 93 far 0 100 0 - 5.0-7.1 HG LEU 97 - HA LYS 93 far 0 85 0 - 5.1-7.5 HG LEU 26 - HA PHE 67 far 0 33 0 - 5.5-8.9 HB VAL 71 - HA PHE 67 far 0 57 0 - 5.6-6.2 HG2 ARG 89 - HA LYS 93 far 0 100 0 - 6.4-10.0 HB2 MET 68 - HA PHE 67 far 0 55 0 - 6.6-6.6 HB3 LEU 26 - HA PHE 67 far 0 44 0 - 6.7-9.6 HB2 LEU 95 - HA PHE 67 far 0 57 0 - 7.7-10.9 HB2 MET 68 - HA LYS 93 far 0 99 0 - 7.9-9.3 HG2 ARG 124 - HA PHE 67 far 0 53 0 - 8.8-12.3 Violated in 7 structures by 0.09 A. Peak 3018 from aliabs.peaks (2.95, 4.22, 58.61 ppm; 5.15 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 93 + HA LYS 93 OK 100 100 100 100 4.2-5.8 3.0/3017=89, 3.0/3016=87...(33) HE3 LYS 93 + HA LYS 93 OK 97 97 100 100 4.1-5.8 3.0/3017=89, 3.0/3016=87...(33) HB3 PHE 67 + HA PHE 67 OK 57 57 100 100 2.5-3.0 3.0=100 HA VAL 71 - HA PHE 67 far 0 26 0 - 6.2-6.7 HB2 ASP 30 - HA PHE 67 far 0 38 0 - 6.7-9.5 HB2 TYR 119 - HA PHE 67 far 0 50 0 - 7.9-10.2 HB2 TYR 115 - HA PHE 67 far 0 57 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 3019 from aliabs.peaks (2.94, 4.22, 58.61 ppm; 4.84 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 93 + HA LYS 93 OK 95 100 95 100 4.1-5.8 3.0/3017=84, 3.0/3016=81...(33) HE2 LYS 93 + HA LYS 93 OK 83 97 85 100 4.2-5.8 3.0/3017=84, 3.0/3016=81...(33) HB3 PHE 67 + HA PHE 67 OK 51 51 100 100 2.5-3.0 3.0=100 HB2 TYR 119 - HA PHE 67 far 0 57 0 - 7.9-10.2 HB2 TYR 115 - HA PHE 67 far 0 52 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 3021 from aliabs.peaks (4.08, 1.84, 32.09 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.95: * HA GLU 90 + HB2 LYS 93 OK 95 100 95 100 3.2-4.9 2915=100, 3033/1.8=84...(4) HA GLU 90 - HB3 LYS 76 far 0 51 0 - 8.0-9.4 Violated in 9 structures by 0.12 A. Peak 3023 from aliabs.peaks (4.22, 1.84, 32.09 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 63 0 - 5.3-6.7 HA LYS 85 - HB3 LYS 76 far 0 49 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3024 from aliabs.peaks (1.84, 1.84, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HB2 LYS 93 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 41 41 - 100 Peak 3025 from aliabs.peaks (1.89, 1.84, 32.09 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB3 LYS 76 far 0 30 0 - 5.6-8.2 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 6.2-8.5 QE MET 68 - HB2 LYS 93 far 0 73 0 - 6.6-8.9 HB3 LEU 126 - HB3 LYS 76 far 0 23 0 - 7.1-9.4 QE MET 68 - HB3 LYS 76 far 0 31 0 - 9.0-9.9 HB3 ARG 89 - HB3 LYS 76 far 0 48 0 - 9.6-11.8 HB3 LEU 69 - HB3 LYS 76 far 0 43 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3026 from aliabs.peaks (1.54, 1.84, 32.09 ppm; 3.67 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 HD2 LYS 76 + HB3 LYS 76 OK 51 51 100 100 2.0-3.9 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 49 49 100 100 2.2-2.8 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 2 46 5 - 4.4-6.2 HD2 LYS 85 - HB3 LYS 76 far 1 28 5 - 3.8-8.5 HB2 LEU 126 - HB3 LYS 76 far 0 26 0 - 7.7-10.1 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.0-9.5 HG3 LYS 76 - HB2 LYS 93 far 0 99 0 - 8.4-11.3 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 8.8-9.8 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 3027 from aliabs.peaks (1.41, 1.84, 32.09 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.4 2.9=100 HB VAL 82 - HB3 LYS 76 far 2 32 5 - 4.4-5.9 HG12 ILE 91 - HB3 LYS 76 far 0 30 0 - 5.4-7.0 HG12 ILE 91 - HB2 LYS 93 far 0 71 0 - 7.5-9.0 HG2 LYS 86 - HB3 LYS 76 far 0 31 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3028 from aliabs.peaks (1.71, 1.84, 32.09 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=100 HB3 GLU 81 - HB3 LYS 76 poor 8 36 75 28 3.4-5.7 10061/8891=8, 8677/4.6=7...(5) HG3 ARG 89 - HB2 LYS 93 far 0 87 0 - 5.4-9.2 HB2 LYS 85 - HB3 LYS 76 far 0 45 0 - 5.7-7.8 HB3 LEU 95 - HB2 LYS 93 far 0 100 0 - 6.2-8.4 HG LEU 97 - HB2 LYS 93 far 0 76 0 - 7.3-10.1 HG3 ARG 89 - HB3 LYS 76 far 0 39 0 - 8.2-12.5 HD2 LYS 86 - HB3 LYS 76 far 0 50 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3029 from aliabs.peaks (1.66, 1.84, 32.09 ppm; 3.95 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.5-3.9 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 100 0 - 5.4-9.3 HB2 LEU 95 - HB2 LYS 93 far 0 100 0 - 6.1-8.9 HG LEU 97 - HB2 LYS 93 far 0 85 0 - 7.3-10.1 HB2 MET 68 - HB2 LYS 93 far 0 99 0 - 7.8-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 51 0 - 8.6-11.9 HB VAL 71 - HB3 LYS 76 far 0 51 0 - 9.2-9.9 HG2 ARG 124 - HB3 LYS 76 far 0 47 0 - 9.4-11.8 HB VAL 71 - HB2 LYS 93 far 0 100 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3030 from aliabs.peaks (2.95, 1.84, 32.09 ppm; 6.56 A): 4 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.7-5.5 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 3.7-5.1 5.1=100 HE2 LYS 85 + HB3 LYS 76 OK 38 51 90 82 3.8-8.3 11509/2.9=40, ~11509=17...(13) HE3 LYS 85 + HB3 LYS 76 OK 36 50 90 80 3.9-8.7 ~11509=33, 11509/2.9=21...(12) HA VAL 71 - HB3 LYS 76 far 0 23 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3031 from aliabs.peaks (2.94, 1.84, 32.09 ppm; 5.12 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 99 100 100 99 3.7-5.1 5.1=99 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 99 3.7-5.5 5.1=99 HE2 LYS 85 + HB3 LYS 76 OK 27 48 80 71 3.8-8.3 11509/2.9=29, ~11509=12...(13) HE3 LYS 85 + HB3 LYS 76 OK 25 51 70 70 3.9-8.7 ~11509=22, 11509/2.9=15...(12) Violated in 0 structures by 0.00 A. Peak 3033 from aliabs.peaks (4.08, 1.89, 32.09 ppm; 3.35 A): 2 out of 13 assignments used, quality = 0.99: * HA GLU 90 + HB3 LYS 93 OK 99 100 100 99 2.4-3.3 2916=91, 3021/1.8=72...(4) HA LYS 24 + HB3 LYS 24 OK 37 37 100 100 2.3-2.7 3.0=100 HA GLN 25 - HB3 LYS 24 far 0 45 0 - 4.7-5.8 HA LYS 34 - HB2 LYS 36 far 0 73 0 - 5.1-7.1 HD3 PRO 33 - HB2 LYS 36 far 0 59 0 - 6.0-9.9 HD2 PRO 33 - HB2 LYS 36 far 0 46 0 - 6.4-10.1 HA GLN 25 - HB2 GLN 62 far 0 39 0 - 7.0-12.8 HA PRO 52 - HB3 LYS 48 far 0 39 0 - 7.0-7.9 HA LYS 24 - HB2 LYS 36 far 0 44 0 - 7.2-10.1 HA LEU 26 - HB3 LYS 24 far 0 52 0 - 7.8-8.6 HA LEU 26 - HB2 LYS 36 far 0 62 0 - 8.4-10.1 HA LEU 26 - HB2 GLN 62 far 0 45 0 - 8.8-12.0 HD3 PRO 118 - HB3 LYS 48 far 0 61 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3035 from aliabs.peaks (4.22, 1.89, 32.09 ppm; 3.33 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.7-2.9 3.0=100 HA PHE 45 + HB3 LYS 48 OK 50 67 85 88 3.2-4.4 1020=48, 10469/2.9=29...(10) HB THR 92 - HB3 LYS 93 far 0 63 0 - 4.9-5.7 HA PHE 43 - HB3 LYS 48 far 0 41 0 - 7.7-9.0 HB THR 92 - HB2 GLN 62 far 0 27 0 - 8.7-12.6 HA ILE 101 - HB2 GLN 62 far 0 50 0 - 9.3-14.2 HA LYS 93 - HB2 GLN 62 far 0 54 0 - 9.8-14.7 HA PHE 67 - HB2 LYS 36 far 0 54 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3036 from aliabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 4 out of 13 assignments used, quality = 1.00: * HB2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 48 + HB3 LYS 48 OK 39 39 100 100 1.8-1.8 1.8=100 HB2 LYS 24 + HB3 LYS 24 OK 34 34 100 100 1.8-1.8 1.8=100 HD3 LYS 36 + HB2 LYS 36 OK 24 52 50 91 2.1-4.1 1.8/707=37, 3.6=33...(19) HB3 GLU 28 - HB3 LYS 24 far 0 52 0 - 5.6-7.7 HB3 GLU 28 - HB2 LYS 36 far 0 62 0 - 7.4-13.1 HB2 MET 11 - HB2 GLN 62 far 0 30 0 - 7.8-22.9 HB2 LYS 24 - HB2 LYS 36 far 0 41 0 - 7.8-12.7 HD3 LYS 36 - HB3 LYS 24 far 0 43 0 - 8.9-13.8 HB3 GLU 28 - HB2 GLN 62 far 0 45 0 - 9.0-16.2 HB2 LYS 24 - HB2 GLN 62 far 0 29 0 - 9.3-16.4 HB3 MET 68 - HB3 LYS 93 far 0 83 0 - 9.8-11.3 HB2 MET 11 - HB3 LYS 48 far 0 39 0 - 9.9-40.1 Violated in 0 structures by 0.00 A. Peak 3037 from aliabs.peaks (1.89, 1.89, 32.09 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 LYS 93 + HB3 LYS 93 OK 100 100 - 100 HB2 LYS 36 + HB2 LYS 36 OK 60 60 - 100 HB3 LYS 24 + HB3 LYS 24 OK 60 60 - 100 HB3 LYS 48 + HB3 LYS 48 OK 56 56 - 100 HB2 GLN 62 + HB2 GLN 62 OK 53 53 - 100 Peak 3038 from aliabs.peaks (1.54, 1.89, 32.09 ppm; 3.42 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.3-2.8 2.9=100 HG3 LYS 76 - HB3 LYS 93 far 0 99 0 - 8.3-10.0 HB2 LEU 29 - HB3 LYS 24 far 0 61 0 - 8.8-12.3 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 8.9-10.2 HB2 LEU 29 - HB2 GLN 62 far 0 53 0 - 9.0-13.5 HG3 PRO 57 - HB2 GLN 62 far 0 37 0 - 9.1-12.4 HB2 LEU 29 - HB2 LYS 36 far 0 71 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3039 from aliabs.peaks (1.41, 1.89, 32.09 ppm; 3.55 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 66 66 100 100 2.2-2.6 3.0=100 HG2 LYS 48 + HB3 LYS 48 OK 36 36 100 100 2.7-3.0 2.9=100 HG2 ARG 49 - HB3 LYS 48 far 5 53 10 - 4.3-7.2 HB2 ARG 35 - HB2 LYS 36 far 3 69 5 - 4.3-7.3 HG12 ILE 91 - HB3 LYS 93 far 0 71 0 - 6.5-8.3 HB2 ARG 35 - HB3 LYS 24 far 0 59 0 - 8.4-13.6 HG2 LYS 36 - HB3 LYS 24 far 0 56 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 3040 from aliabs.peaks (1.71, 1.89, 32.09 ppm; 4.02 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.0-3.6 3.4=100 HD2 LYS 36 + HB2 LYS 36 OK 44 44 100 100 2.1-3.4 3.6=100 HG3 ARG 89 - HB3 LYS 93 lone 5 87 70 9 3.8-7.6 9022/9023=8 HB3 LEU 95 - HB3 LYS 93 far 0 100 0 - 6.3-8.8 HB3 LEU 95 - HB2 GLN 62 far 0 53 0 - 6.5-12.7 HG LEU 97 - HB3 LYS 93 far 0 76 0 - 6.5-9.4 HG LEU 97 - HB2 GLN 62 far 0 34 0 - 6.8-11.9 HD2 LYS 36 - HB3 LYS 24 far 0 37 0 - 7.3-14.1 HB ILE 58 - HB2 GLN 62 far 0 32 0 - 7.4-8.1 HG LEU 26 - HB3 LYS 24 far 0 49 0 - 8.2-10.3 HG LEU 26 - HB2 LYS 36 far 0 59 0 - 8.3-11.4 HG LEU 26 - HB2 GLN 62 far 0 42 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3041 from aliabs.peaks (1.66, 1.89, 32.09 ppm; 3.81 A): 3 out of 16 assignments used, quality = 1.00: * HD3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-3.8 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.0-4.2 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 2.3-3.6 3.6=100 HG2 ARG 89 - HB3 LYS 93 lone 0 100 40 0 4.1-7.9 HB2 LEU 95 - HB3 LYS 93 far 0 100 0 - 6.2-9.0 HG LEU 97 - HB3 LYS 93 far 0 85 0 - 6.5-9.4 HB3 LEU 26 - HB2 LYS 36 far 0 57 0 - 6.6-10.3 HB2 LEU 95 - HB2 GLN 62 far 0 54 0 - 6.8-12.2 HG LEU 97 - HB2 GLN 62 far 0 40 0 - 6.8-11.9 HB3 LEU 26 - HB3 LYS 24 far 0 48 0 - 7.4-9.0 HG LEU 26 - HB3 LYS 24 far 0 37 0 - 8.2-10.3 HG LEU 26 - HB2 LYS 36 far 0 44 0 - 8.3-11.4 HB2 MET 68 - HB3 LYS 93 far 0 99 0 - 8.5-10.1 HB3 LEU 26 - HB2 GLN 62 far 0 41 0 - 8.9-13.9 HG LEU 26 - HB2 GLN 62 far 0 32 0 - 9.1-11.8 HB2 PRO 57 - HB2 GLN 62 far 0 52 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 3042 from aliabs.peaks (2.95, 1.89, 32.09 ppm; 5.37 A): 6 out of 14 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.0-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 3.9-5.5 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.6-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.6-4.7 4.9=100 HB3 TYR 27 + HB3 LYS 24 OK 46 46 100 100 3.8-5.6 ~11314=66, ~11341=54...(13) HB3 TYR 27 + HB2 LYS 36 OK 28 55 50 100 5.1-7.8 11208/3.0=61, ~10971=56...(21) HB2 HIS 14 - HB2 GLN 62 far 5 33 15 - 2.3-13.8 HB3 HIS 14 - HB2 GLN 62 far 4 27 15 - 2.1-15.3 HB2 ASP 30 - HB2 LYS 36 far 0 50 0 - 8.2-12.5 HB2 HIS 14 - HB3 LYS 24 far 0 39 0 - 8.2-22.0 HB3 PHE 67 - HB2 LYS 36 far 0 73 0 - 8.5-10.5 HB3 HIS 14 - HB3 LYS 24 far 0 32 0 - 8.6-21.2 HB3 HIS 14 - HB2 LYS 36 far 0 39 0 - 8.8-27.8 HB2 HIS 14 - HB2 LYS 36 far 0 46 0 - 9.5-29.0 Violated in 0 structures by 0.00 A. Peak 3043 from aliabs.peaks (2.94, 1.89, 32.09 ppm; 5.11 A): 5 out of 12 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 3.9-5.5 5.1=99, 3.0/3070=94...(68) HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.0-4.9 5.1=99, 3.0/3070=94...(68) HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.6-4.7 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 2.6-4.6 4.9=100 HB3 TYR 27 + HB3 LYS 24 OK 30 30 100 99 3.8-5.6 ~11314=60, ~10901=49...(12) HB3 TYR 27 - HB2 LYS 36 poor 11 37 30 - 5.1-7.8 HB3 HIS 14 - HB2 GLN 62 far 6 41 15 - 2.1-15.3 HE2 LYS 61 - HB2 GLN 62 far 2 33 5 - 5.6-10.9 HE3 LYS 61 - HB2 GLN 62 far 0 27 0 - 6.3-10.4 HB3 PHE 67 - HB2 LYS 36 far 0 66 0 - 8.5-10.5 HB3 HIS 14 - HB3 LYS 24 far 0 48 0 - 8.6-21.2 HB3 HIS 14 - HB2 LYS 36 far 0 57 0 - 8.8-27.8 Violated in 0 structures by 0.00 A. Peak 3046 from aliabs.peaks (4.22, 1.54, 24.58 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.1-3.6 3014=97, 3057/1.8=70...(24) HB THR 92 - HG2 LYS 93 far 0 63 0 - 5.6-7.1 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.3-9.9 Violated in 3 structures by 0.05 A. Peak 3047 from aliabs.peaks (1.84, 1.54, 24.58 ppm; 3.48 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 85 85 100 100 2.2-2.8 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 70 0 - 5.4-8.6 HG LEU 69 - HG3 LYS 76 far 0 83 0 - 8.2-10.8 HB2 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.4-11.3 HB3 LEU 126 - HG3 LYS 76 far 0 81 0 - 9.0-11.9 HB3 MET 68 - HG2 LYS 93 far 0 83 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3048 from aliabs.peaks (1.89, 1.54, 24.58 ppm; 3.26 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.8 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 65 0 - 5.4-8.6 HB3 ARG 89 - HG2 LYS 93 far 0 98 0 - 5.6-9.0 QE MET 68 - HG2 LYS 93 far 0 73 0 - 7.0-9.8 HB3 ARG 89 - HG3 LYS 76 far 0 93 0 - 7.5-10.1 QE MET 68 - HG3 LYS 76 far 0 68 0 - 8.0-9.1 HB3 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.3-10.0 HB ILE 101 - HG2 LYS 93 far 0 95 0 - 8.6-13.4 HB3 LEU 126 - HG3 LYS 76 far 0 52 0 - 9.0-11.9 HB3 LEU 69 - HG3 LYS 76 far 0 88 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3049 from aliabs.peaks (1.54, 1.54, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG2 LYS 93 OK 100 100 - 100 HG3 LYS 76 + HG3 LYS 76 OK 95 95 - 100 Peak 3050 from aliabs.peaks (1.41, 1.54, 24.58 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 91 - HG3 LYS 76 far 0 65 0 - 3.8-6.5 HB VAL 82 - HG3 LYS 76 far 0 70 0 - 5.2-7.8 HG12 ILE 91 - HG2 LYS 93 far 0 71 0 - 7.9-10.7 HG2 LYS 86 - HG3 LYS 76 far 0 68 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3051 from aliabs.peaks (1.71, 1.54, 24.58 ppm; 2.93 A): 1 out of 9 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.9-3.0 3071=100, 1.8/3082=68...(40) HG3 ARG 89 - HG2 LYS 93 far 0 87 0 - 4.5-9.7 HB3 GLU 81 - HG3 LYS 76 far 0 77 0 - 5.4-7.7 HB2 LYS 85 - HG3 LYS 76 far 0 90 0 - 6.1-8.5 HG3 ARG 89 - HG3 LYS 76 far 0 81 0 - 6.4-10.7 HG LEU 97 - HG2 LYS 93 far 0 76 0 - 6.9-10.3 HB3 LEU 95 - HG2 LYS 93 far 0 100 0 - 7.1-10.3 HD2 LYS 93 - HG3 LYS 76 far 0 97 0 - 9.1-12.5 HD2 LYS 86 - HG3 LYS 76 far 0 95 0 - 10.0-11.3 Violated in 17 structures by 0.03 A. Peak 3052 from aliabs.peaks (1.66, 1.54, 24.58 ppm; 2.76 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-2.5 3082=87, 3063/1.8=62...(38) HG2 ARG 89 - HG2 LYS 93 far 0 100 0 - 4.7-10.1 HG2 ARG 89 - HG3 LYS 76 far 0 97 0 - 6.9-9.9 HG LEU 97 - HG2 LYS 93 far 0 85 0 - 6.9-10.3 HB2 LEU 95 - HG2 LYS 93 far 0 100 0 - 7.1-10.1 HB2 MET 68 - HG2 LYS 93 far 0 99 0 - 7.9-11.5 HB VAL 71 - HG3 LYS 76 far 0 97 0 - 8.4-10.0 HD3 LYS 93 - HG3 LYS 76 far 0 97 0 - 9.4-13.4 HB2 LEU 95 - HG3 LYS 76 far 0 97 0 - 9.4-13.5 HB2 MET 68 - HG3 LYS 76 far 0 95 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3053 from aliabs.peaks (2.95, 1.54, 24.58 ppm; 4.37 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-4.0 3.8=100 HE3 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.7-4.0 3.8=100 HE2 LYS 85 - HG3 LYS 76 far 10 97 10 - 4.4-9.8 HE3 LYS 85 - HG3 LYS 76 far 0 95 0 - 5.4-10.0 HA VAL 71 - HG3 LYS 76 far 0 52 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 3054 from aliabs.peaks (2.94, 1.54, 24.58 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.7-4.0 3.8=66, 3.0/3052=61...(41) HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.3-4.0 3.8=66, 3.0/3052=61...(41) HE2 LYS 85 - HG3 LYS 76 far 0 93 0 - 4.4-9.8 HE3 LYS 85 - HG3 LYS 76 far 0 96 0 - 5.4-10.0 Violated in 1 structures by 0.00 A. Peak 3057 from aliabs.peaks (4.22, 1.41, 24.58 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.6-3.6 3015=90, 3046/1.8=70...(23) HB THR 92 - HG3 LYS 93 far 0 63 0 - 6.7-7.8 Violated in 11 structures by 0.11 A. Peak 3058 from aliabs.peaks (1.84, 1.41, 24.58 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 3059 from aliabs.peaks (1.89, 1.41, 24.58 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 ARG 89 - HG3 LYS 93 far 0 98 0 - 6.3-9.7 QE MET 68 - HG3 LYS 93 far 0 73 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 3060 from aliabs.peaks (1.54, 1.41, 24.58 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3061 from aliabs.peaks (1.41, 1.41, 24.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 93 + HG3 LYS 93 OK 100 100 - 100 Peak 3062 from aliabs.peaks (1.71, 1.41, 24.58 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HG3 ARG 89 - HG3 LYS 93 far 0 87 0 - 5.7-10.2 HB3 LEU 95 - HG3 LYS 93 far 0 100 0 - 7.7-10.0 HG LEU 97 - HG3 LYS 93 far 0 76 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 3063 from aliabs.peaks (1.66, 1.41, 24.58 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.9-3.0 3.0=90, 3052/1.8=69...(43) HG2 ARG 89 - HG3 LYS 93 far 0 100 0 - 5.5-10.4 HB2 LEU 95 - HG3 LYS 93 far 0 100 0 - 7.7-9.9 HG LEU 97 - HG3 LYS 93 far 0 85 0 - 8.3-10.5 HB2 MET 68 - HG3 LYS 93 far 0 99 0 - 8.9-11.5 Violated in 20 structures by 0.09 A. Peak 3064 from aliabs.peaks (2.95, 1.41, 24.58 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.7 3.8=100 HE3 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 3065 from aliabs.peaks (2.94, 1.41, 24.58 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=70, 3.0/3063=61...(46) HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.1-3.7 3.8=70, 3.0/3063=61...(46) Violated in 0 structures by 0.00 A. Peak 3068 from aliabs.peaks (4.22, 1.71, 28.90 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 93 + HD2 LYS 93 OK 100 100 100 100 1.9-4.5 3016=82, 3017/1.8=71...(39) HA LYS 85 - HD2 LYS 86 poor 18 63 35 81 2.6-5.2 8861/3.5=30...(9) HB THR 92 - HD2 LYS 93 far 0 63 0 - 4.8-7.5 HA GLU 142 - HD2 LYS 86 far 0 38 0 - 9.4-12.8 Violated in 12 structures by 0.29 A. Peak 3069 from aliabs.peaks (1.84, 1.71, 28.90 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.5-3.7 3.4=67, 2.9/3071=51...(72) HB3 LYS 85 - HD2 LYS 86 far 0 43 0 - 4.6-7.1 HB3 MET 68 - HD2 LYS 93 far 0 83 0 - 9.5-13.3 HB3 LYS 76 - HD2 LYS 86 far 0 54 0 - 10.0-10.9 Violated in 2 structures by 0.07 A. Peak 3070 from aliabs.peaks (1.89, 1.71, 28.90 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.0-3.6 3.4=90, 2.9/3071=61...(70) HB3 ARG 89 - HD2 LYS 93 far 0 98 0 - 4.3-10.2 HB3 LYS 85 - HD2 LYS 86 far 0 40 0 - 4.6-7.1 QE MET 68 - HD2 LYS 93 far 0 73 0 - 7.3-10.2 HB3 ARG 89 - HD2 LYS 86 far 0 63 0 - 7.8-11.7 HB3 ARG 141 - HD2 LYS 86 far 0 66 0 - 9.1-11.6 HB ILE 101 - HD2 LYS 93 far 0 95 0 - 9.6-13.2 HB2 MET 59 - HD2 LYS 93 far 0 81 0 - 9.6-15.9 Violated in 8 structures by 0.08 A. Peak 3071 from aliabs.peaks (1.54, 1.71, 28.90 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.9-3.0 3051=99, 3052/1.8=71...(43) QB ALA 135 - HD2 LYS 86 far 0 66 0 - 5.1-8.7 HG3 LYS 85 - HD2 LYS 86 far 0 61 0 - 5.8-7.1 HG2 ARG 109 - HD2 LYS 86 far 0 45 0 - 6.6-12.3 HD2 LYS 85 - HD2 LYS 86 far 0 38 0 - 7.0-9.1 HG3 LYS 76 - HD2 LYS 93 far 0 99 0 - 9.1-12.5 HD2 LYS 76 - HD2 LYS 93 far 0 100 0 - 9.7-13.3 HG3 LYS 76 - HD2 LYS 86 far 0 64 0 - 10.0-11.3 Violated in 20 structures by 0.04 A. Peak 3072 from aliabs.peaks (1.41, 1.71, 28.90 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 86 + HD2 LYS 86 OK 42 42 100 100 2.3-3.0 3.0=100 HB2 ARG 109 - HD2 LYS 86 far 0 40 0 - 7.0-11.1 HB VAL 82 - HD2 LYS 86 far 0 43 0 - 7.3-9.8 HG12 ILE 91 - HD2 LYS 93 far 0 71 0 - 8.1-11.2 HG12 ILE 91 - HD2 LYS 86 far 0 40 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3073 from aliabs.peaks (1.71, 1.71, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 93 + HD2 LYS 93 OK 100 100 - 100 HD2 LYS 86 + HD2 LYS 86 OK 65 65 - 100 Peak 3074 from aliabs.peaks (1.66, 1.71, 28.90 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 - HD2 LYS 93 far 5 100 5 - 3.3-8.8 HB2 LEU 95 - HD2 LYS 93 far 0 100 0 - 6.5-11.0 HG2 ARG 89 - HD2 LYS 86 far 0 67 0 - 7.3-12.6 HG LEU 97 - HD2 LYS 93 far 0 85 0 - 7.4-10.9 HB2 MET 68 - HD2 LYS 93 far 0 99 0 - 8.4-12.1 HG13 ILE 136 - HD2 LYS 86 far 0 66 0 - 9.2-14.0 HG2 ARG 140 - HD2 LYS 86 far 0 62 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 3075 from aliabs.peaks (2.95, 1.71, 28.90 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HE3 LYS 85 - HD2 LYS 86 far 0 65 0 - 6.9-10.1 HE2 LYS 85 - HD2 LYS 86 far 0 67 0 - 8.0-10.0 HB2 PHE 106 - HD2 LYS 86 far 0 66 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3076 from aliabs.peaks (2.94, 1.71, 28.90 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 85 - HD2 LYS 86 far 0 66 0 - 6.9-10.1 HE2 LYS 85 - HD2 LYS 86 far 0 63 0 - 8.0-10.0 HB2 PHE 106 - HD2 LYS 86 far 0 60 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3079 from aliabs.peaks (4.22, 1.66, 28.90 ppm; 3.71 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 93 + HD3 LYS 93 OK 95 100 95 100 2.1-5.1 3017=94, 3046/3052=69...(40) HA PHE 45 + HD2 LYS 48 OK 90 100 95 96 2.2-5.0 1020/3.6=48, 10830=40...(12) HA PHE 45 + HD3 LYS 48 OK 36 95 40 94 2.0-5.4 1020/3.6=48...(10) HB THR 92 - HD3 LYS 93 far 3 63 5 - 4.5-7.8 HA ALA 134 - HG13 ILE 136 far 0 90 0 - 7.5-8.0 HA PHE 43 - HD2 LYS 48 far 0 71 0 - 7.7-11.1 HA PHE 43 - HD3 LYS 48 far 0 63 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 3080 from aliabs.peaks (1.84, 1.66, 28.90 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.5-3.9 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 68 68 100 100 2.4-3.5 3.6=98, 2.9/1178=37...(61) HB2 LYS 48 + HD3 LYS 48 OK 61 61 100 100 2.1-4.1 3.6=98, 2.9/1178=36...(60) HB VAL 80 - HG13 ILE 136 far 0 85 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3081 from aliabs.peaks (1.89, 1.66, 28.90 ppm; 3.61 A): 5 out of 10 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.6-3.8 3.4=100 HB3 LYS 48 + HD2 LYS 48 OK 90 90 100 100 2.0-4.2 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 83 83 100 100 2.3-3.6 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 78 78 100 100 2.4-3.5 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 71 71 100 100 2.1-4.1 3.6=100 HB3 ARG 89 - HD3 LYS 93 far 0 98 0 - 4.5-9.8 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 7.8-8.7 HB ILE 101 - HD3 LYS 93 far 0 95 0 - 8.5-14.0 QE MET 68 - HD3 LYS 93 far 0 73 0 - 8.5-10.9 HB3 GLN 111 - HG13 ILE 136 far 0 93 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3082 from aliabs.peaks (1.54, 1.66, 28.90 ppm; 3.40 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-2.5 3.0=100 HG2 ARG 109 + HG13 ILE 136 OK 48 70 70 97 2.2-5.1 ~9669=25, ~9668=24...(21) QB ALA 135 - HG13 ILE 136 far 0 95 0 - 4.5-4.9 HB3 LEU 79 - HG13 ILE 136 far 0 91 0 - 7.1-8.9 HB2 GLU 122 - HD2 LYS 48 far 0 96 0 - 8.3-13.8 HB2 GLU 122 - HD3 LYS 48 far 0 90 0 - 8.4-13.7 HD2 LYS 76 - HD3 LYS 93 far 0 100 0 - 9.1-13.5 HG3 LYS 76 - HD3 LYS 93 far 0 99 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3083 from aliabs.peaks (1.41, 1.66, 28.90 ppm; 3.22 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 63 63 100 100 2.2-3.0 3.0=100 HG2 LYS 48 + HD3 LYS 48 OK 56 56 100 100 2.2-2.8 3.0=100 HG2 ARG 49 - HD3 LYS 48 far 4 79 5 - 3.7-7.4 HB2 ARG 109 - HG13 ILE 136 far 3 63 5 - 3.8-6.5 HG2 ARG 49 - HD2 LYS 48 far 0 87 0 - 4.7-7.8 HG12 ILE 91 - HD3 LYS 93 far 0 71 0 - 7.5-11.5 HD2 LYS 114 - HG13 ILE 136 far 0 90 0 - 7.9-12.3 HB VAL 82 - HG13 ILE 136 far 0 68 0 - 8.7-9.8 HG2 LYS 86 - HG13 ILE 136 far 0 65 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 3084 from aliabs.peaks (1.71, 1.66, 28.90 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 - HD3 LYS 93 far 4 87 5 - 3.3-9.4 HB3 ARG 109 - HG13 ILE 136 far 4 84 5 - 2.8-5.7 HG LEU 97 - HD3 LYS 93 far 0 76 0 - 7.0-10.4 HB3 LEU 95 - HD3 LYS 93 far 0 100 0 - 7.6-10.8 HD2 LYS 86 - HG13 ILE 136 far 0 93 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 3085 from aliabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 93 93 - 100 Peak 3086 from aliabs.peaks (2.95, 1.66, 28.90 ppm; 3.44 A): 6 out of 9 assignments used, quality = 1.00: * HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 95 95 100 100 2.7-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 7.9-10.9 HB2 TYR 119 - HD3 LYS 48 far 0 87 0 - 8.7-14.9 HB2 TYR 119 - HD2 LYS 48 far 0 94 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 3087 from aliabs.peaks (2.94, 1.66, 28.90 ppm; 3.34 A): 6 out of 9 assignments used, quality = 1.00: * HE3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 93 93 100 100 2.7-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 90 90 100 100 2.4-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 7.9-10.9 HB2 TYR 119 - HD3 LYS 48 far 0 95 0 - 8.7-14.9 HB2 TYR 119 - HD2 LYS 48 far 0 100 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 3090 from aliabs.peaks (4.22, 2.95, 41.80 ppm; 4.78 A): 6 out of 10 assignments used, quality = 1.00: HA LYS 93 + HE3 LYS 93 OK 87 92 95 100 4.1-5.8 3017/3.0=82, 3016/3.0=80...(33) HA LYS 85 + HE3 LYS 85 OK 86 96 90 100 3.6-6.4 2573/3.5=83, 2616/3.5=78...(43) * HA LYS 93 + HE2 LYS 93 OK 85 100 85 100 4.2-5.8 3017/3.0=82, 3016/3.0=80...(33) HA PHE 45 + HE3 LYS 48 OK 63 99 65 98 2.2-6.7 10469/3.6=57...(8) HA PHE 45 + HE2 LYS 48 OK 59 100 60 98 2.0-7.0 10469/3.6=57...(8) HA LYS 85 + HE2 LYS 85 OK 49 99 50 100 4.5-6.0 2573/3.5=83, 2616/3.5=78...(43) HB THR 92 - HE2 LYS 93 far 0 63 0 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 52 0 - 7.0-9.3 HA PHE 43 - HE2 LYS 48 far 0 71 0 - 8.1-12.4 HA PHE 43 - HE3 LYS 48 far 0 70 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 3091 from aliabs.peaks (1.84, 2.95, 41.80 ppm; 4.89 A): 8 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 3.7-5.5 3069/3.0=95, 5.1=86...(60) HB2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.7-5.1 3069/3.0=95, 5.1=86...(60) HB3 LYS 85 + HE2 LYS 85 OK 76 76 100 100 2.4-4.6 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 72 72 100 100 2.4-4.6 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 100 2.3-4.5 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 67 67 100 100 2.7-4.8 4.9=100 HB3 LYS 76 + HE2 LYS 85 OK 55 90 80 76 3.8-8.3 2.9/11509=28...(17) HB3 LYS 76 + HE3 LYS 85 OK 44 86 70 73 3.9-8.7 ~11509=20, 2.9/11509=15...(15) HB VAL 80 - HE2 LYS 85 far 0 93 0 - 6.6-10.9 HB VAL 80 - HE3 LYS 85 far 0 89 0 - 7.4-11.1 HB3 LEU 126 - HE2 LYS 85 far 0 87 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 83 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 3092 from aliabs.peaks (1.89, 2.95, 41.80 ppm; 5.02 A): 8 out of 17 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-4.9 5.1=94, 3070/3.0=93...(60) HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.9-5.5 5.1=94, 3070/3.0=93...(60) HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 2.6-4.6 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.6-4.7 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.3-4.5 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.7-4.8 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 71 71 100 100 2.4-4.6 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 67 67 100 100 2.4-4.6 4.8=100 HB3 ARG 89 - HE2 LYS 93 far 0 98 0 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 0 88 0 - 6.5-11.7 HB3 LEU 126 - HE2 LYS 85 far 0 57 0 - 8.2-12.1 QE MET 68 - HE3 LYS 93 far 0 62 0 - 8.3-11.8 HB3 LEU 126 - HE3 LYS 85 far 0 54 0 - 8.6-12.7 QE MET 68 - HE2 LYS 93 far 0 73 0 - 8.6-11.7 HB ILE 101 - HE2 LYS 93 far 0 95 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 98 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 95 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3093 from aliabs.peaks (1.54, 2.95, 41.80 ppm; 3.67 A): 6 out of 17 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.3-4.0 3.8=91, 3052/3.0=72...(39) HG3 LYS 85 + HE2 LYS 85 OK 96 96 100 100 2.2-4.1 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 93 93 100 100 2.0-3.7 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.7-4.0 3.8=91, 3052/3.0=72...(39) HD2 LYS 85 + HE2 LYS 85 OK 68 68 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.2-3.0 2.9=100 HG3 LYS 76 - HE2 LYS 85 far 5 99 5 - 4.4-9.8 HD2 LYS 76 - HE3 LYS 85 far 0 98 0 - 4.8-10.1 HD2 LYS 76 - HE2 LYS 85 far 0 100 0 - 4.8-9.9 HG3 LYS 76 - HE3 LYS 85 far 0 96 0 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 7.6-9.6 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 8.4-16.3 HB2 LEU 126 - HE3 LYS 85 far 0 59 0 - 8.8-13.3 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 8.9-16.0 HB2 LEU 126 - HE2 LYS 85 far 0 63 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 95 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3094 from aliabs.peaks (1.41, 2.95, 41.80 ppm; 4.25 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.1-3.7 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.0-3.6 3.8=100 HG2 LYS 48 + HE2 LYS 48 OK 63 63 100 100 2.0-4.0 3.6=100 HG2 LYS 48 + HE3 LYS 48 OK 62 62 100 100 2.6-3.7 3.6=100 HG2 ARG 49 - HE2 LYS 48 far 13 87 15 - 4.1-9.5 HG2 ARG 49 - HE3 LYS 48 far 13 86 15 - 3.9-9.8 HB VAL 82 - HE3 LYS 85 far 0 72 0 - 6.4-9.6 HB VAL 82 - HE2 LYS 85 far 0 76 0 - 6.5-10.1 HG2 LYS 86 - HE3 LYS 85 far 0 69 0 - 6.7-10.4 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 7.4-10.7 HG12 ILE 91 - HE2 LYS 85 far 0 71 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 67 0 - 8.4-12.3 HG12 ILE 91 - HE2 LYS 93 far 0 71 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 3095 from aliabs.peaks (1.71, 2.95, 41.80 ppm; 4.69 A): 6 out of 16 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 96 96 100 100 2.3-5.1 4.8=91, ~2573=37...(53) HB2 LYS 85 + HE3 LYS 85 OK 92 92 100 100 2.0-4.9 4.8=91, ~2573=37...(54) HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.3-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 63 78 80 100 2.4-7.1 ~8779=34, ~8779=33...(24) HB3 GLU 81 + HE2 LYS 85 OK 62 83 75 100 2.4-6.9 ~8779=34, ~8779=33...(24) HG3 ARG 89 - HE2 LYS 93 far 9 87 10 - 3.9-10.6 HG3 ARG 89 - HE3 LYS 93 far 4 75 5 - 5.2-10.9 HD2 LYS 86 - HE3 LYS 85 far 0 97 0 - 6.9-10.1 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 8.0-10.0 HG3 ARG 89 - HE3 LYS 85 far 0 83 0 - 8.1-15.6 HB3 LEU 95 - HE3 LYS 93 far 0 91 0 - 9.0-11.8 HG LEU 97 - HE2 LYS 93 far 0 76 0 - 9.2-12.3 HG LEU 97 - HE3 LYS 93 far 0 64 0 - 9.4-12.3 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 9.7-12.6 HG3 ARG 89 - HE2 LYS 85 far 0 87 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 3096 from aliabs.peaks (1.66, 2.95, 41.80 ppm; 3.35 A): 6 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.7-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.3-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 5 100 5 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 92 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 85 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 73 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3097 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 Peak 3098 from aliabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 98 98 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 96 96 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 Reference assignment not found: HE3 LYS 93 - HE2 LYS 93 Peak 3101 from aliabs.peaks (4.22, 2.94, 41.80 ppm; 5.23 A): 6 out of 10 assignments used, quality = 1.00: * HA LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.1-5.8 3017/3.0=91, 3016/3.0=88...(33) HA LYS 85 + HE3 LYS 85 OK 93 97 95 100 3.6-6.4 2573/3.5=90, 2616/3.5=87...(43) HA LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.2-5.8 3017/3.0=91, 3016/3.0=88...(33) HA LYS 85 + HE2 LYS 85 OK 91 91 100 100 4.5-6.0 2573/3.5=90, 2616/3.5=87...(43) HA PHE 45 + HE3 LYS 48 OK 76 96 80 99 2.2-6.7 10469/3.6=67...(8) HA PHE 45 + HE2 LYS 48 OK 53 88 60 99 2.0-7.0 10469/3.6=67...(8) HB THR 92 - HE2 LYS 93 far 3 52 5 - 6.1-9.3 HB THR 92 - HE3 LYS 93 far 0 63 0 - 7.0-9.3 HA PHE 43 - HE2 LYS 48 far 0 57 0 - 8.1-12.4 HA PHE 43 - HE3 LYS 48 far 0 65 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 3102 from aliabs.peaks (1.84, 2.94, 41.80 ppm; 5.83 A): 8 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.7-5.1 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 3.7-5.5 5.1=100 HB3 LYS 85 + HE3 LYS 85 OK 74 74 100 100 2.4-4.6 4.8=100 HB3 LYS 85 + HE2 LYS 85 OK 66 66 100 100 2.4-4.6 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 63 63 100 100 2.7-4.8 4.9=100 HB3 LYS 76 + HE3 LYS 85 OK 62 89 85 82 3.9-8.7 ~11509=28, 2.9/11509=17...(16) HB3 LYS 76 + HE2 LYS 85 OK 60 81 90 82 3.8-8.3 2.9/11509=32, 3030=17...(17) HB2 LYS 48 + HE2 LYS 48 OK 55 55 100 100 2.3-4.5 4.9=100 HB VAL 80 - HE2 LYS 85 far 4 84 5 - 6.6-10.9 HB VAL 80 - HE3 LYS 85 far 0 92 0 - 7.4-11.1 HB3 LEU 126 - HE2 LYS 85 far 0 77 0 - 8.2-12.1 HB3 LEU 126 - HE3 LYS 85 far 0 85 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 3103 from aliabs.peaks (1.89, 2.94, 41.80 ppm; 5.29 A): 8 out of 17 assignments used, quality = 1.00: * HB3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.9-5.5 5.1=100 HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-4.9 5.1=100 HB3 LYS 48 + HE3 LYS 48 OK 85 85 100 100 2.6-4.7 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 2.6-4.6 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 72 72 100 100 2.7-4.8 4.9=100 HB3 LYS 85 + HE3 LYS 85 OK 69 69 100 100 2.4-4.6 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 64 64 100 100 2.3-4.5 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.4-4.6 4.8=100 HB3 ARG 89 - HE2 LYS 93 far 0 88 0 - 6.3-10.7 HB3 ARG 89 - HE3 LYS 93 far 0 98 0 - 6.5-11.7 HB3 LEU 126 - HE2 LYS 85 far 0 49 0 - 8.2-12.1 QE MET 68 - HE3 LYS 93 far 0 73 0 - 8.3-11.8 HB3 LEU 126 - HE3 LYS 85 far 0 56 0 - 8.6-12.7 QE MET 68 - HE2 LYS 93 far 0 62 0 - 8.6-11.7 HB ILE 101 - HE2 LYS 93 far 0 83 0 - 9.7-15.2 HB3 ARG 89 - HE2 LYS 85 far 0 90 0 - 9.8-14.8 HB3 ARG 89 - HE3 LYS 85 far 0 97 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3104 from aliabs.peaks (1.54, 2.94, 41.80 ppm; 3.54 A): 6 out of 17 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.7-4.0 3.8=81, 3052/3.0=69...(39) HG3 LYS 85 + HE3 LYS 85 OK 95 95 100 100 2.0-3.7 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.3-4.0 3.8=81, 3052/3.0=69...(39) HG3 LYS 85 + HE2 LYS 85 OK 88 88 100 100 2.2-4.1 3.5=100 HD2 LYS 85 + HE3 LYS 85 OK 66 66 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 59 59 100 100 2.2-3.0 2.9=100 HG3 LYS 76 - HE2 LYS 85 far 5 92 5 - 4.4-9.8 HD2 LYS 76 - HE3 LYS 85 far 0 99 0 - 4.8-10.1 HD2 LYS 76 - HE2 LYS 85 far 0 93 0 - 4.8-9.9 HG3 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.4-10.0 QB ALA 135 - HE2 LYS 85 far 0 94 0 - 6.7-9.7 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 7.6-9.6 HB2 GLU 122 - HE3 LYS 48 far 0 92 0 - 8.4-16.3 HB2 LEU 126 - HE3 LYS 85 far 0 61 0 - 8.8-13.3 HB2 GLU 122 - HE2 LYS 48 far 0 83 0 - 8.9-16.0 HB2 LEU 126 - HE2 LYS 85 far 0 54 0 - 8.9-12.3 HB3 LEU 79 - HE3 LYS 85 far 0 97 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3105 from aliabs.peaks (1.41, 2.94, 41.80 ppm; 4.42 A): 4 out of 13 assignments used, quality = 1.00: * HG3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=100 HG3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.1-3.7 3.8=100 HG2 LYS 48 + HE3 LYS 48 OK 58 58 100 100 2.6-3.7 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 50 50 100 100 2.0-4.0 3.6=100 HG2 ARG 49 - HE3 LYS 48 far 12 81 15 - 3.9-9.8 HG2 ARG 49 - HE2 LYS 48 far 11 72 15 - 4.1-9.5 HB VAL 82 - HE3 LYS 85 far 0 74 0 - 6.4-9.6 HB VAL 82 - HE2 LYS 85 far 0 66 0 - 6.5-10.1 HG2 LYS 86 - HE3 LYS 85 far 0 71 0 - 6.7-10.4 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 7.4-10.7 HG12 ILE 91 - HE2 LYS 85 far 0 62 0 - 8.2-12.7 HG12 ILE 91 - HE3 LYS 85 far 0 69 0 - 8.4-12.3 HG12 ILE 91 - HE2 LYS 93 far 0 60 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 3106 from aliabs.peaks (1.71, 2.94, 41.80 ppm; 4.78 A): 6 out of 16 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.0-4.9 4.8=97, ~2573=39...(54) HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 87 87 100 100 2.3-5.1 4.8=97, ~2573=39...(53) HB3 GLU 81 + HE3 LYS 85 OK 65 81 80 100 2.4-7.1 ~8779=36, ~8779=35...(24) HB3 GLU 81 + HE2 LYS 85 OK 58 73 80 100 2.4-6.9 ~8779=36, ~8779=35...(24) HG3 ARG 89 - HE2 LYS 93 far 11 75 15 - 3.9-10.6 HG3 ARG 89 - HE3 LYS 93 far 9 87 10 - 5.2-10.9 HD2 LYS 86 - HE3 LYS 85 far 0 98 0 - 6.9-10.1 HD2 LYS 86 - HE2 LYS 85 far 0 92 0 - 8.0-10.0 HG3 ARG 89 - HE3 LYS 85 far 0 85 0 - 8.1-15.6 HB3 LEU 95 - HE3 LYS 93 far 0 100 0 - 9.0-11.8 HG LEU 97 - HE2 LYS 93 far 0 64 0 - 9.2-12.3 HG LEU 97 - HE3 LYS 93 far 0 76 0 - 9.4-12.3 HB3 LEU 95 - HE2 LYS 93 far 0 91 0 - 9.7-12.6 HG3 ARG 89 - HE2 LYS 85 far 0 77 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 3107 from aliabs.peaks (1.66, 2.94, 41.80 ppm; 3.87 A): 6 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.7-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 89 89 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 86 86 100 100 2.4-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 9 92 10 - 4.1-10.6 HG2 ARG 89 - HE3 LYS 93 far 0 100 0 - 5.6-9.5 HB2 LEU 95 - HE3 LYS 93 far 0 100 0 - 8.8-12.5 HB2 LEU 95 - HE2 LYS 93 far 0 92 0 - 8.9-12.7 HG LEU 97 - HE2 LYS 93 far 0 73 0 - 9.2-12.3 HG2 ARG 89 - HE3 LYS 85 far 0 99 0 - 9.2-14.7 HG LEU 97 - HE3 LYS 93 far 0 85 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3108 from aliabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE3 LYS 48 + HE3 LYS 48 OK 97 97 - 100 HE2 LYS 85 + HE2 LYS 85 OK 94 94 - 100 HE2 LYS 93 + HE2 LYS 93 OK 92 92 - 100 HE2 LYS 48 + HE2 LYS 48 OK 89 89 - 100 Reference assignment not found: HE2 LYS 93 - HE3 LYS 93 Peak 3109 from aliabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HE3 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE3 LYS 48 + HE3 LYS 48 OK 95 95 - 100 HE2 LYS 85 + HE2 LYS 85 OK 90 90 - 100 HE2 LYS 93 + HE2 LYS 93 OK 87 87 - 100 HE2 LYS 48 + HE2 LYS 48 OK 83 83 - 100 Peak 3112 from aliabs.peaks (3.65, 3.65, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 3113 from aliabs.peaks (3.96, 3.65, 46.49 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 29 - HA2 GLY 94 far 0 96 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 3116 from aliabs.peaks (3.65, 3.96, 46.49 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 92 - HA3 GLY 94 far 0 96 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 3117 from aliabs.peaks (3.96, 3.96, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 3120 from aliabs.peaks (4.28, 4.28, 54.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 95 + HA LEU 95 OK 100 100 - 100 HA ALA 135 + HA ALA 135 OK 68 68 - 100 Peak 3121 from aliabs.peaks (1.67, 4.28, 54.31 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 MET 68 + HA LEU 95 OK 83 99 90 93 2.3-4.7 2.9/10942=42...(16) HG LEU 97 - HA LEU 95 far 0 87 0 - 5.0-9.1 HB VAL 71 - HA LEU 95 far 0 100 0 - 6.3-8.7 HG13 ILE 136 - HA ALA 135 far 0 77 0 - 6.5-7.2 HD3 LYS 93 - HA LEU 95 far 0 100 0 - 7.2-10.2 HG2 ARG 140 - HA ALA 135 far 0 71 0 - 7.8-8.0 HG3 ARG 141 - HA ALA 135 far 0 62 0 - 7.8-11.5 HG LEU 26 - HA LEU 95 far 0 73 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 3122 from aliabs.peaks (1.70, 4.28, 54.31 ppm; 3.68 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 97 - HA LEU 95 far 0 85 0 - 5.0-9.1 HD2 LYS 93 - HA LEU 95 far 0 100 0 - 6.3-9.8 HD2 LYS 86 - HA ALA 135 far 0 77 0 - 6.3-10.1 HG3 ARG 141 - HA ALA 135 far 0 57 0 - 7.8-11.5 HB3 GLU 81 - HA ALA 135 far 0 49 0 - 8.6-10.2 HB3 ARG 109 - HA ALA 135 far 0 59 0 - 8.9-10.3 HG LEU 26 - HA LEU 95 far 0 95 0 - 9.1-13.2 HB2 LYS 85 - HA ALA 135 far 0 64 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3123 from aliabs.peaks (1.76, 4.28, 54.31 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.7 2.1/3124=76, 4.3=64...(19) HB ILE 83 + HA ALA 135 OK 49 70 70 100 4.2-5.0 9643/2.1=73...(24) HG LEU 72 - HA LEU 95 far 0 71 0 - 4.9-7.2 HG3 ARG 140 - HA ALA 135 far 0 59 0 - 7.8-9.1 HB3 MET 59 - HA LEU 95 far 0 85 0 - 8.5-11.7 HB2 GLU 81 - HA ALA 135 far 0 57 0 - 8.6-10.1 HG LEU 66 - HA LEU 95 far 0 100 0 - 9.9-12.3 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3124 from aliabs.peaks (0.80, 4.28, 54.31 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.8 3152=82, 3154/3.0=39...(20) QD2 LEU 72 - HA LEU 95 poor 13 99 25 53 3.3-5.6 8424/8420=16...(8) QG1 VAL 80 - HA ALA 135 far 11 72 15 - 3.7-4.9 QD1 LEU 72 - HA LEU 95 far 3 65 5 - 3.4-7.5 QD1 ILE 136 - HA ALA 135 far 0 55 0 - 4.6-5.7 QD1 LEU 79 - HA ALA 135 far 0 77 0 - 6.3-8.4 QG2 VAL 73 - HA LEU 95 far 0 73 0 - 7.6-9.7 Violated in 8 structures by 0.22 A. Peak 3125 from aliabs.peaks (0.83, 4.28, 54.31 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + HA LEU 95 OK 100 100 100 100 3.6-4.1 2.1/3152=66, 4.0=59...(22) QG1 VAL 80 + HA ALA 135 OK 27 51 55 97 3.7-4.9 9627/2.1=57, ~8753=23...(16) QD2 LEU 97 - HA LEU 95 far 0 81 0 - 4.3-8.4 Violated in 20 structures by 0.22 A. Peak 3128 from aliabs.peaks (4.28, 1.67, 42.25 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB THR 92 + HB2 LEU 95 OK 29 73 40 100 4.2-7.7 ~10082=57, 9022/1.8=55...(29) HB THR 99 - HB2 LEU 95 far 0 99 0 - 6.6-13.2 HA ARG 89 - HB2 LEU 95 far 0 63 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 3129 from aliabs.peaks (1.67, 1.67, 42.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 95 + HB2 LEU 95 OK 100 100 - 100 HB3 LEU 26 + HB3 LEU 26 OK 37 37 - 100 Peak 3130 from aliabs.peaks (1.70, 1.67, 42.25 ppm; 3.63 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 26 + HB3 LEU 26 OK 44 44 100 100 2.4-3.0 3.0=100 HG LEU 97 + HB2 LEU 95 OK 37 85 45 97 2.6-8.6 3162/3.1=24, 2.1/3133=21...(29) HD2 LYS 93 - HB2 LEU 95 far 0 100 0 - 6.5-11.0 HG LEU 26 - HB2 LEU 95 far 0 95 0 - 7.4-13.6 HD2 LYS 36 - HB3 LEU 26 far 0 24 0 - 7.6-11.6 HG3 ARG 89 - HB2 LEU 95 far 0 78 0 - 8.8-14.0 HB3 LEU 95 - HB3 LEU 26 far 0 51 0 - 9.5-12.8 HB ILE 58 - HB3 LEU 26 far 0 24 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 3131 from aliabs.peaks (1.76, 1.67, 42.25 ppm; 4.22 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 39 + HB3 LEU 26 OK 35 43 80 100 4.5-7.5 ~8121=43, ~10915=40...(28) HG LEU 66 - HB3 LEU 26 poor 13 51 25 - 5.0-6.8 HG LEU 72 - HB2 LEU 95 far 11 71 15 - 4.8-8.0 HB3 ARG 35 - HB3 LEU 26 poor 10 48 20 - 4.7-10.6 HB3 MET 59 - HB2 LEU 95 far 0 85 0 - 6.8-10.3 HD2 LYS 36 - HB3 LEU 26 far 0 27 0 - 7.6-11.6 HG LEU 66 - HB2 LEU 95 far 0 100 0 - 8.5-11.4 HB3 MET 59 - HB3 LEU 26 far 0 37 0 - 8.8-14.2 HB2 PRO 12 - HB2 LEU 95 far 0 100 0 - 9.0-26.5 HB3 ARG 35 - HB2 LEU 95 far 0 98 0 - 9.7-15.2 HB ILE 58 - HB3 LEU 26 far 0 27 0 - 9.8-13.8 HB3 ARG 55 - HB3 LEU 26 far 0 31 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 3132 from aliabs.peaks (0.80, 1.67, 42.25 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 72 + HB2 LEU 95 OK 33 99 45 74 4.1-6.6 7119/3.9=23, 3148/3.0=17...(21) QD1 LEU 72 - HB2 LEU 95 far 3 65 5 - 3.0-8.5 QG2 VAL 73 - HB2 LEU 95 far 0 73 0 - 6.7-9.1 QD2 LEU 95 - HB3 LEU 26 far 0 51 0 - 7.7-9.7 HG LEU 42 - HB3 LEU 26 far 0 24 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 3133 from aliabs.peaks (0.83, 1.67, 42.25 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 97 + HB2 LEU 95 OK 64 81 80 100 1.9-8.1 10137/3.9=34...(42) QD1 LEU 95 - HB3 LEU 26 far 0 51 0 - 8.4-11.1 HG LEU 42 - HB3 LEU 26 far 0 50 0 - 8.4-10.3 QD2 LEU 97 - HB3 LEU 26 far 0 35 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 3136 from aliabs.peaks (4.28, 1.70, 42.25 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 + HB3 LEU 95 OK 33 73 45 100 4.2-7.4 ~10082=62, 9022=48...(26) HB THR 99 - HB3 LEU 95 far 0 99 0 - 7.3-12.6 HA ARG 89 - HB3 LEU 95 far 0 63 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 3137 from aliabs.peaks (1.67, 1.70, 42.25 ppm; 3.76 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB3 LEU 95 OK 67 87 80 96 3.2-8.3 10140/7117=25...(28) HB2 MET 68 + HB3 LEU 95 OK 64 99 65 99 2.3-5.6 8430/3.1=35, 3121/3.0=26...(38) HB VAL 71 - HB3 LEU 95 far 0 100 0 - 6.6-9.9 HG LEU 26 - HB3 LEU 95 far 0 73 0 - 7.5-12.5 HD3 LYS 93 - HB3 LEU 95 far 0 100 0 - 7.6-10.8 HB3 LEU 26 - HB3 LEU 95 far 0 85 0 - 9.5-12.8 HB2 PRO 57 - HB3 LEU 95 far 0 99 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3138 from aliabs.peaks (1.70, 1.70, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 95 + HB3 LEU 95 OK 100 100 - 100 Peak 3139 from aliabs.peaks (1.76, 1.70, 42.25 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 72 - HB3 LEU 95 far 4 71 5 - 5.5-8.1 HB3 MET 59 - HB3 LEU 95 far 0 85 0 - 5.8-9.3 HG LEU 66 - HB3 LEU 95 far 0 100 0 - 8.7-10.9 HB3 ARG 35 - HB3 LEU 95 far 0 98 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 3140 from aliabs.peaks (0.80, 1.70, 42.25 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 72 + HB3 LEU 95 OK 26 99 35 76 4.4-6.8 7119/7117=26...(20) QD1 LEU 72 - HB3 LEU 95 far 3 65 5 - 4.3-8.6 QG2 VAL 73 - HB3 LEU 95 far 0 73 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 3141 from aliabs.peaks (0.83, 1.70, 42.25 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.9-2.7 3.1=100 QD2 LEU 97 + HB3 LEU 95 OK 72 81 90 100 2.7-6.9 10137/7117=41...(41) Violated in 0 structures by 0.00 A. Peak 3144 from aliabs.peaks (4.28, 1.76, 26.21 ppm; 5.13 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + HG LEU 95 OK 100 100 100 100 2.2-3.7 4.3=100 HB THR 92 + HG LEU 95 OK 40 73 55 100 4.1-7.5 2.1/10082=65, ~9067=62...(23) HB THR 99 - HG LEU 95 far 0 99 0 - 7.0-14.2 HA ARG 89 - HG LEU 95 far 0 63 0 - 7.7-10.8 HA LEU 95 - HG LEU 66 far 0 97 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3145 from aliabs.peaks (1.67, 1.76, 26.21 ppm; 4.10 A): 5 out of 20 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 68 + HG LEU 95 OK 99 99 100 100 1.8-4.6 8430/2.1=48, ~8427=44...(33) HG LEU 26 + HG LEU 66 OK 58 68 85 100 3.1-6.4 2.1/11466=75...(23) HG LEU 97 + HG LEU 95 OK 51 87 60 99 2.2-6.8 ~10096=36, ~10117=34...(26) HB3 LEU 26 + HG LEU 39 OK 38 51 75 100 4.5-7.5 ~8121=40, 10905/2.1=38...(27) HB3 LEU 26 - HG LEU 66 far 12 79 15 - 5.0-6.8 HG LEU 26 - HG LEU 39 far 2 43 5 - 4.5-7.6 HB VAL 71 - HG LEU 95 far 0 100 0 - 5.5-8.6 HB2 PRO 57 - HG LEU 66 far 0 95 0 - 5.7-9.3 HD3 LYS 93 - HG LEU 95 far 0 100 0 - 6.5-11.3 HB2 LYS 114 - HG LEU 66 far 0 87 0 - 7.7-9.6 HG LEU 97 - HG LEU 66 far 0 81 0 - 8.2-14.1 HB2 LEU 95 - HG LEU 66 far 0 97 0 - 8.5-11.4 HG LEU 26 - HG LEU 95 far 0 73 0 - 8.7-12.4 HB2 MET 68 - HG LEU 66 far 0 96 0 - 8.9-10.1 HB VAL 71 - HG LEU 39 far 0 68 0 - 9.0-10.6 HB VAL 71 - HG LEU 66 far 0 97 0 - 9.1-11.3 HB2 MET 68 - HG LEU 39 far 0 66 0 - 9.2-10.4 HB2 PRO 57 - HG LEU 95 far 0 99 0 - 9.5-13.7 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3146 from aliabs.peaks (1.70, 1.76, 26.21 ppm; 3.94 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 26 + HG LEU 66 OK 63 90 70 100 3.1-6.4 2.1/11466=71...(23) HG LEU 97 + HG LEU 95 OK 50 85 60 98 2.2-6.8 3162/2.1=34, ~10096=33...(26) HG LEU 26 - HG LEU 39 far 3 60 5 - 4.5-7.6 HD2 LYS 93 - HG LEU 95 far 0 100 0 - 6.0-10.9 HD2 LYS 36 - HG LEU 39 far 0 34 0 - 7.3-7.8 HG LEU 97 - HG LEU 66 far 0 79 0 - 8.2-14.1 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.5-12.4 HB3 LEU 95 - HG LEU 66 far 0 97 0 - 8.7-10.9 HG LEU 26 - HG LEU 95 far 0 95 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 3147 from aliabs.peaks (1.76, 1.76, 26.21 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 95 + HG LEU 95 OK 100 100 - 100 HG LEU 66 + HG LEU 66 OK 97 97 - 100 HG LEU 39 + HG LEU 39 OK 59 59 - 100 Peak 3148 from aliabs.peaks (0.80, 1.76, 26.21 ppm; 3.40 A): 2 out of 16 assignments used, quality = 1.00: * QD2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HG LEU 95 OK 28 99 50 56 2.7-5.3 7119/7118=17, 3132/3.0=9...(16) QD1 LEU 72 - HG LEU 95 far 3 65 5 - 2.9-6.9 HG LEU 42 - HG LEU 66 far 0 55 0 - 4.8-8.1 QD2 LEU 95 - HG LEU 66 far 0 97 0 - 5.8-8.7 QG2 VAL 73 - HG LEU 95 far 0 73 0 - 5.8-7.5 HG LEU 42 - HG LEU 39 far 0 34 0 - 6.6-7.8 QG2 VAL 73 - HG LEU 66 far 0 68 0 - 7.4-9.5 QG2 THR 74 - HG LEU 66 far 0 97 0 - 8.1-11.1 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 8.5-9.8 QD1 LEU 79 - HG LEU 66 far 0 97 0 - 8.5-13.0 QD2 LEU 72 - HG LEU 66 far 0 96 0 - 9.1-11.9 QG2 THR 74 - HG LEU 95 far 0 100 0 - 9.1-11.5 QD2 LEU 72 - HG LEU 39 far 0 66 0 - 9.5-11.6 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 9.5-12.9 QG2 THR 74 - HG LEU 39 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3149 from aliabs.peaks (0.83, 1.76, 26.21 ppm; 4.07 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 97 + HG LEU 95 OK 48 81 60 100 3.2-6.7 10137/7118=36, ~10096=34...(35) HG LEU 42 - HG LEU 66 far 5 97 5 - 4.8-8.1 QD1 LEU 95 - HG LEU 66 far 0 97 0 - 6.4-8.8 HG LEU 42 - HG LEU 39 far 0 67 0 - 6.6-7.8 QD2 LEU 97 - HG LEU 66 far 0 75 0 - 7.2-12.6 QG2 THR 74 - HG LEU 66 far 0 53 0 - 8.1-11.1 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.1-11.4 QG2 THR 74 - HG LEU 95 far 0 57 0 - 9.1-11.5 QG2 THR 74 - HG LEU 39 far 0 32 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3152 from aliabs.peaks (4.28, 0.80, 22.82 ppm; 2.82 A): 2 out of 15 assignments used, quality = 0.92: * HA LEU 95 + QD2 LEU 95 OK 89 100 90 99 2.2-3.8 3124=78, 3125/2.1=37...(20) HA3 GLY 78 + QG2 THR 74 OK 20 65 35 88 2.7-4.6 3.0/8700=26, 1.8/8705=25...(13) HA LEU 95 - QD2 LEU 72 poor 12 58 20 - 3.3-5.6 HB THR 92 - QD2 LEU 95 far 0 73 0 - 4.7-6.3 HA3 GLY 78 - QD1 LEU 79 far 0 97 0 - 5.6-6.2 HA ALA 135 - QD1 LEU 79 far 0 91 0 - 6.3-8.4 HB THR 92 - QD2 LEU 72 far 0 35 0 - 7.2-8.4 HA ARG 89 - QD2 LEU 95 far 0 63 0 - 7.4-9.8 HB THR 99 - QD2 LEU 95 far 0 99 0 - 7.4-11.9 HA PRO 118 - QD1 LEU 79 far 0 74 0 - 7.7-10.0 HA PRO 118 - QG2 THR 74 far 0 45 0 - 8.0-10.0 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 8.4-9.1 HB THR 99 - QD2 LEU 72 far 0 56 0 - 8.4-13.5 HA3 GLY 78 - QD2 LEU 72 far 0 57 0 - 8.9-10.7 HA ARG 89 - QD1 LEU 79 far 0 59 0 - 9.8-12.3 Violated in 2 structures by 0.02 A. Peak 3153 from aliabs.peaks (1.67, 0.80, 22.82 ppm; 2.96 A): 5 out of 28 assignments used, quality = 1.00: * HB2 LEU 95 + QD2 LEU 95 OK 99 100 100 99 2.0-3.2 3.1=84, 3.0/3124=42...(22) HB2 MET 68 + QD2 LEU 95 OK 98 99 100 99 1.7-3.1 2.9/8427=45, 8430=44...(24) HB VAL 71 + QD2 LEU 72 OK 54 58 95 98 2.3-4.1 2.1/8516=48, 9938/2.1=29...(21) HB2 MET 68 + QD2 LEU 72 OK 40 56 95 75 2.4-4.8 8430=30, 1965/8424=26...(16) HG2 ARG 124 + QG2 THR 74 OK 40 61 90 73 1.9-4.5 11070=25, 1.8/10677=17...(10) HG LEU 97 - QD2 LEU 95 poor 19 87 25 88 2.7-6.9 ~10096=17, ~10117=16...(25) HB2 LEU 95 - QD2 LEU 72 far 0 58 0 - 4.1-6.6 HB VAL 71 - QD2 LEU 95 far 0 100 0 - 4.6-6.4 HG13 ILE 136 - QD1 LEU 79 far 0 98 0 - 5.0-5.9 HG LEU 26 - QD2 LEU 95 far 0 73 0 - 5.8-9.7 HB VAL 71 - QG2 THR 74 far 0 67 0 - 6.0-6.2 HG LEU 97 - QD2 LEU 72 far 0 44 0 - 6.5-9.8 HD3 LYS 93 - QD2 LEU 95 far 0 100 0 - 6.8-10.3 HB2 PRO 57 - QD2 LEU 95 far 0 99 0 - 6.9-10.4 HD3 LYS 93 - QD2 LEU 72 far 0 58 0 - 7.1-9.3 HB2 LYS 114 - QD1 LEU 79 far 0 88 0 - 7.2-9.0 HG2 ARG 124 - QD1 LEU 79 far 0 93 0 - 7.4-10.5 HB3 LEU 26 - QD2 LEU 95 far 0 85 0 - 7.7-9.7 HB2 MET 68 - QG2 THR 74 far 0 65 0 - 8.7-9.0 HG2 ARG 89 - QD2 LEU 72 far 0 58 0 - 8.8-11.0 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 9.0-12.1 HG2 ARG 140 - QD1 LEU 79 far 0 93 0 - 9.1-11.6 HB VAL 71 - QD1 LEU 79 far 0 98 0 - 9.2-12.1 HB2 PRO 57 - QD1 LEU 79 far 0 96 0 - 9.4-12.9 HG2 ARG 124 - QD2 LEU 72 far 0 52 0 - 9.4-12.2 HG LEU 26 - QD2 LEU 72 far 0 35 0 - 9.5-14.2 HG LEU 97 - QD1 LEU 79 far 0 83 0 - 9.6-13.6 HB2 MET 68 - QD1 LEU 79 far 0 97 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3154 from aliabs.peaks (1.70, 0.80, 22.82 ppm; 2.97 A): 1 out of 17 assignments used, quality = 0.99: * HB3 LEU 95 + QD2 LEU 95 OK 99 100 100 99 2.0-3.2 3.1=85, 3.0/3124=43...(18) HG LEU 97 - QD2 LEU 95 poor 19 85 25 89 2.7-6.9 3162/2.1=22, ~10096=17...(25) HB3 ARG 109 - QD1 LEU 79 far 8 81 10 - 3.7-6.1 HB3 LEU 95 - QD2 LEU 72 far 0 58 0 - 4.4-6.8 HG LEU 26 - QD2 LEU 95 far 0 95 0 - 5.8-9.7 HD2 LYS 93 - QD2 LEU 95 far 0 100 0 - 6.0-10.2 HB3 GLU 81 - QD1 LEU 79 far 0 69 0 - 6.3-7.9 HG LEU 97 - QD2 LEU 72 far 0 43 0 - 6.5-9.8 HB3 GLU 81 - QG2 THR 74 far 0 42 0 - 6.6-8.7 HD2 LYS 93 - QD2 LEU 72 far 0 57 0 - 6.9-8.6 HD2 LYS 86 - QD1 LEU 79 far 0 98 0 - 7.9-10.8 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 8.3-11.3 HB2 LYS 85 - QD1 LEU 79 far 0 86 0 - 8.6-9.9 HG3 ARG 89 - QD2 LEU 72 far 0 38 0 - 9.1-10.7 HG LEU 26 - QD2 LEU 72 far 0 50 0 - 9.5-14.2 HB3 GLU 81 - QD2 LEU 72 far 0 35 0 - 9.6-12.2 HG LEU 97 - QD1 LEU 79 far 0 81 0 - 9.6-13.6 Violated in 6 structures by 0.03 A. Peak 3155 from aliabs.peaks (1.76, 0.80, 22.82 ppm; 2.74 A): 2 out of 23 assignments used, quality = 1.00: * HG LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 72 + QD2 LEU 72 OK 34 34 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD2 LEU 95 poor 14 71 20 - 3.1-6.4 HG LEU 95 - QD2 LEU 72 poor 10 58 40 44 2.7-5.3 3148=11, 7118/7119=11...(16) HB ILE 83 - QD1 LEU 79 far 0 92 0 - 3.8-4.8 HB3 MET 59 - QD2 LEU 95 far 0 85 0 - 5.4-8.3 HG LEU 66 - QD2 LEU 95 far 0 100 0 - 5.8-8.7 HB2 GLU 81 - QD1 LEU 79 far 0 78 0 - 6.0-7.5 HB2 GLU 81 - QG2 THR 74 far 0 48 0 - 6.2-7.9 HG LEU 72 - QG2 THR 74 far 0 40 0 - 7.5-8.8 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 7.9-10.8 HG LEU 66 - QG2 THR 74 far 0 67 0 - 8.1-11.1 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 8.5-9.8 HG LEU 66 - QD1 LEU 79 far 0 98 0 - 8.5-13.0 HG LEU 72 - QD1 LEU 79 far 0 67 0 - 8.9-11.9 HB3 ARG 35 - QD2 LEU 72 far 0 54 0 - 8.9-11.9 HG LEU 66 - QD2 LEU 72 far 0 58 0 - 9.1-11.9 HG LEU 95 - QG2 THR 74 far 0 67 0 - 9.1-11.5 HG LEU 39 - QD2 LEU 72 far 0 49 0 - 9.5-11.6 HG LEU 95 - QD1 LEU 79 far 0 98 0 - 9.5-12.9 HG3 ARG 140 - QD1 LEU 79 far 0 81 0 - 9.6-10.6 HG LEU 39 - QG2 THR 74 far 0 57 0 - 9.6-10.7 HB ILE 83 - QG2 THR 74 far 0 60 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3156 from aliabs.peaks (0.80, 0.80, 22.82 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + QD2 LEU 95 OK 100 100 - 100 QD1 LEU 79 + QD1 LEU 79 OK 98 98 - 100 QG2 THR 74 + QG2 THR 74 OK 66 66 - 100 QD2 LEU 72 + QD2 LEU 72 OK 56 56 - 100 Peak 3157 from aliabs.peaks (0.83, 0.80, 22.82 ppm; 2.50 A): 2 out of 17 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 97 + QD2 LEU 95 OK 23 81 35 80 3.1-7.0 7159/11419=15, ~10096=10...(27) QD2 LEU 126 - QG2 THR 74 poor 18 43 50 85 1.9-4.9 2.1/4304=26, ~9492=16...(19) QD1 LEU 95 - QD2 LEU 72 far 3 58 5 - 3.2-5.3 QG1 VAL 80 - QD1 LEU 79 far 0 72 0 - 3.9-5.8 QD2 LEU 126 - QD1 LEU 79 far 0 72 0 - 5.0-8.8 QG2 THR 74 - QD1 LEU 79 far 0 54 0 - 5.1-6.5 QG2 THR 74 - QD2 LEU 72 far 0 26 0 - 6.3-7.0 QD2 LEU 97 - QD2 LEU 72 far 0 40 0 - 6.6-9.4 QD1 LEU 95 - QD1 LEU 79 far 0 98 0 - 6.7-9.5 QG2 THR 74 - QD2 LEU 95 far 0 57 0 - 7.5-9.3 QD1 LEU 95 - QG2 THR 74 far 0 67 0 - 7.6-9.4 QG1 VAL 80 - QG2 THR 74 far 0 43 0 - 7.9-8.4 QD2 LEU 126 - QD2 LEU 72 far 0 37 0 - 8.7-10.7 QD2 LEU 97 - QD1 LEU 79 far 0 76 0 - 9.4-12.2 HG LEU 42 - QG2 THR 74 far 0 66 0 - 9.5-11.0 QD2 LEU 126 - QD2 LEU 95 far 0 76 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 3160 from aliabs.peaks (4.28, 0.83, 26.88 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 3.6-4.1 3125=78, 3124/2.1=74...(22) HB THR 92 + QD1 LEU 95 OK 54 73 75 98 3.3-5.2 3.0/9067=54, 2.1/9074=44...(25) HA ARG 89 - QD1 LEU 95 far 0 63 0 - 6.4-7.9 HB THR 99 - QD1 LEU 95 far 0 99 0 - 6.5-11.4 HA PRO 118 - HG LEU 42 far 0 76 0 - 9.3-10.8 Violated in 7 structures by 0.07 A. Peak 3161 from aliabs.peaks (1.67, 0.83, 26.88 ppm; 3.31 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 MET 68 + QD1 LEU 95 OK 89 99 90 100 2.0-4.4 8430/2.1=37...(39) HG LEU 97 + QD1 LEU 95 OK 70 87 85 95 1.7-5.0 3.0/10096=40, 2.1/941=20...(28) HB VAL 71 - QD1 LEU 95 far 0 100 0 - 5.1-7.4 HB2 PRO 57 - QD1 LEU 95 far 0 99 0 - 6.2-10.3 HG LEU 26 - QD1 LEU 95 far 0 73 0 - 6.4-10.7 HD3 LYS 93 - QD1 LEU 95 far 0 100 0 - 6.5-9.4 HB2 LYS 114 - HG LEU 42 far 0 90 0 - 7.8-10.7 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.2-9.8 HB3 LEU 26 - QD1 LEU 95 far 0 85 0 - 8.4-11.1 HG LEU 26 - HG LEU 42 far 0 71 0 - 8.4-10.7 HB3 LEU 26 - HG LEU 42 far 0 83 0 - 8.4-10.3 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 9.0-13.0 HD2 LYS 48 - HG LEU 42 far 0 99 0 - 9.2-12.3 HB2 LYS 114 - QD1 LEU 95 far 0 92 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3162 from aliabs.peaks (1.70, 0.83, 26.88 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-2.7 3.1=100 HG LEU 97 + QD1 LEU 95 OK 69 85 85 96 1.7-5.0 3.0/10096=40, 2.1/941=20...(28) HG LEU 26 - QD1 LEU 95 far 0 95 0 - 6.4-10.7 HD2 LYS 93 - QD1 LEU 95 far 0 100 0 - 6.4-9.1 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 7.3-9.6 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 8.3-11.0 HG LEU 26 - HG LEU 42 far 0 93 0 - 8.4-10.7 HB ILE 58 - QD1 LEU 95 far 0 60 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3163 from aliabs.peaks (1.76, 0.83, 26.88 ppm; 3.07 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD1 LEU 95 far 7 71 10 - 3.8-6.3 HB3 MET 59 - QD1 LEU 95 far 0 85 0 - 4.1-6.9 HG LEU 66 - HG LEU 42 far 0 99 0 - 4.8-8.1 HG LEU 66 - QD1 LEU 95 far 0 100 0 - 6.4-8.8 HG LEU 39 - HG LEU 42 far 0 91 0 - 6.6-7.8 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 8.1-10.7 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.1-11.4 HB2 PRO 12 - QD1 LEU 95 far 0 100 0 - 9.1-21.2 HB3 ARG 35 - QD1 LEU 95 far 0 98 0 - 9.2-12.1 HB ILE 58 - QD1 LEU 95 far 0 65 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3164 from aliabs.peaks (0.80, 0.83, 26.88 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 72 - QD1 LEU 95 far 5 99 5 - 3.2-5.3 QD1 LEU 72 - QD1 LEU 95 far 3 65 5 - 2.4-6.9 QG2 VAL 73 - QD1 LEU 95 far 0 73 0 - 4.1-6.1 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 6.7-9.5 QG2 THR 74 - QD1 LEU 95 far 0 100 0 - 7.6-9.4 QG2 THR 74 - HG LEU 42 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3165 from aliabs.peaks (0.83, 0.83, 26.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 HG LEU 42 + HG LEU 42 OK 99 99 - 100 Peak 3168 from aliabs.peaks (4.38, 4.38, 53.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 96 + HA ASN 96 OK 100 100 - 100 HA ASP 30 + HA ASP 30 OK 51 51 - 100 Peak 3169 from aliabs.peaks (2.74, 4.38, 53.63 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + HA ASN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 59 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 3170 from aliabs.peaks (3.12, 4.38, 53.63 ppm; 3.00 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 96 + HA ASN 96 OK 99 100 100 99 2.3-3.0 3.0=99 HB3 ASN 96 - HA ASP 30 far 0 59 0 - 8.2-12.3 Violated in 10 structures by 0.01 A. Peak 3175 from aliabs.peaks (4.38, 2.74, 36.78 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.4-3.0 3.0=95, 3182/1.8=72...(16) HA ASP 65 - HB2 ASN 96 far 0 95 0 - 6.8-10.1 HA ASP 30 - HB2 ASN 96 far 0 95 0 - 7.2-11.6 HB THR 51 - HB3 PHE 43 far 0 65 0 - 9.5-10.8 Violated in 4 structures by 0.01 A. Peak 3176 from aliabs.peaks (2.74, 2.74, 36.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + HB2 ASN 96 OK 100 100 - 100 HB3 PHE 43 + HB3 PHE 43 OK 80 80 - 100 Peak 3177 from aliabs.peaks (3.12, 2.74, 36.78 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB2 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3182 from aliabs.peaks (4.38, 3.12, 36.78 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.3-3.0 3170=83, 3175/1.8=65...(15) HA ASP 65 - HB3 ASN 96 far 0 95 0 - 6.5-10.2 HA ASP 30 - HB3 ASN 96 far 0 95 0 - 8.2-12.3 Violated in 16 structures by 0.16 A. Peak 3183 from aliabs.peaks (2.74, 3.12, 36.78 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + HB3 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB3 ASN 96 far 0 100 0 - 9.3-25.2 Violated in 0 structures by 0.00 A. Peak 3184 from aliabs.peaks (3.12, 3.12, 36.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB3 ASN 96 OK 100 100 - 100 Peak 3188 from aliabs.peaks (7.66, 4.56, 52.55 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 97 + HA LEU 97 OK 100 100 100 100 2.7-2.9 2.9=100 H LEU 66 - HA LEU 97 far 0 85 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 3189 from aliabs.peaks (4.56, 4.56, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 97 + HA LEU 97 OK 100 100 - 100 Peak 3190 from aliabs.peaks (1.60, 4.56, 52.55 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.2-2.6 3.0=100 HG LEU 108 - HA LEU 97 far 0 100 0 - 6.3-9.0 HB3 LEU 64 - HA LEU 97 far 0 76 0 - 6.5-10.0 HD3 LYS 61 - HA LEU 97 far 0 97 0 - 8.0-12.3 HD2 LYS 61 - HA LEU 97 far 0 98 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 3191 from aliabs.peaks (1.26, 4.56, 52.55 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 97 + HA LEU 97 OK 100 100 100 100 2.5-3.0 3.0=100 QG2 THR 99 - HA LEU 97 far 0 100 0 - 6.2-7.6 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.6-11.1 HG2 LYS 61 - HA LEU 97 far 0 98 0 - 8.5-12.6 HG13 ILE 58 - HA LEU 97 far 0 89 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3192 from aliabs.peaks (1.68, 4.56, 52.55 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.4-4.3 4.3=100 HB2 LEU 95 + HA LEU 97 OK 87 87 100 100 4.2-7.4 ~10096=77, ~11419=76...(20) HB3 LEU 95 + HA LEU 97 OK 85 85 100 100 4.7-7.1 ~10096=77, ~11419=76...(19) HD2 LYS 93 - HA LEU 97 far 11 76 15 - 6.3-10.9 HD3 LYS 93 - HA LEU 97 poor 8 85 30 33 6.7-10.5 4.9/10111=31 HB2 MET 68 - HA LEU 97 far 0 96 0 - 7.9-10.5 HB2 PRO 57 - HA LEU 97 far 0 68 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 3193 from aliabs.peaks (0.85, 4.56, 52.55 ppm; 3.40 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HA LEU 97 OK 100 100 100 100 1.7-3.4 3217=100, 3219/3.0=61...(28) QD1 LEU 95 + HA LEU 97 OK 25 81 35 89 3.0-6.5 10096/3.0=31, ~11419=24...(19) QD1 LEU 64 - HA LEU 97 far 0 89 0 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 3194 from aliabs.peaks (0.89, 4.56, 52.55 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 97 + HA LEU 97 OK 100 100 100 100 3.1-4.1 3.7=100 QD1 ILE 101 + HA LEU 97 OK 90 100 90 100 2.8-5.7 10178/3.0=83...(23) QG2 ILE 101 - HA LEU 97 poor 20 100 20 - 5.0-8.1 HB2 LEU 64 - HA LEU 97 far 11 73 15 - 5.0-8.4 QD1 LEU 64 - HA LEU 97 far 7 65 10 - 5.0-7.9 QD2 LEU 29 - HA LEU 97 far 0 60 0 - 6.5-11.8 QG2 ILE 56 - HA LEU 97 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3196 from aliabs.peaks (4.56, 1.60, 41.43 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-2.6 3.0=100 HA PRO 98 + HB2 LEU 97 OK 84 93 95 95 4.9-5.5 3.6/9111=54, 3.6/9134=52...(9) HA MET 59 - HB2 LEU 97 far 5 100 5 - 5.2-7.9 Violated in 0 structures by 0.00 A. Peak 3197 from aliabs.peaks (1.60, 1.60, 41.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 97 + HB2 LEU 97 OK 100 100 - 100 HB2 LEU 79 + HB2 LEU 79 OK 69 69 - 100 Peak 3198 from aliabs.peaks (1.26, 1.60, 41.43 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 132 - HB2 LEU 79 far 4 74 5 - 4.5-6.8 QG2 THR 99 - HB2 LEU 97 far 0 100 0 - 5.3-7.9 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 7.4-12.1 HG2 LYS 61 - HB2 LEU 97 far 0 98 0 - 8.1-13.0 QG2 THR 102 - HB2 LEU 97 far 0 100 0 - 8.9-11.9 HB3 LEU 87 - HB2 LEU 79 far 0 39 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 3199 from aliabs.peaks (1.68, 1.60, 41.43 ppm; 4.14 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 95 - HB2 LEU 97 far 4 87 5 - 4.7-7.8 HB3 LEU 95 - HB2 LEU 97 far 0 85 0 - 5.5-7.5 HG2 ARG 124 - HB2 LEU 79 far 0 38 0 - 6.2-9.8 HD2 LYS 93 - HB2 LEU 97 far 0 76 0 - 6.8-11.2 HD3 LYS 93 - HB2 LEU 97 far 0 85 0 - 6.9-10.5 HB2 PRO 57 - HB2 LEU 97 far 0 68 0 - 7.7-12.8 HB2 MET 68 - HB2 LEU 97 far 0 96 0 - 7.7-10.6 HG13 ILE 136 - HB2 LEU 79 far 0 60 0 - 7.9-9.3 HG2 ARG 89 - HB2 LEU 97 far 0 87 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3200 from aliabs.peaks (0.85, 1.60, 41.43 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 95 + HB2 LEU 97 OK 50 81 65 96 2.4-5.9 10096/1.8=46...(35) QD1 LEU 64 - HB2 LEU 97 far 4 89 5 - 3.7-8.0 QG2 ILE 83 - HB2 LEU 79 far 0 64 0 - 7.0-7.7 QD1 LEU 64 - HB2 LEU 79 far 0 60 0 - 9.1-10.7 QD1 LEU 95 - HB2 LEU 79 far 0 53 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3201 from aliabs.peaks (0.89, 1.60, 41.43 ppm; 3.75 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 85 100 85 100 1.8-5.7 10130=100, 10179/3.0=57...(32) QG2 ILE 101 + HB2 LEU 97 OK 29 100 30 96 3.4-6.7 3.1/10130=55, ~10132=28...(33) QG2 VAL 80 - HB2 LEU 79 poor 19 68 30 95 3.5-5.1 6865/4.1=45, 8753/1.8=30...(20) HB2 LEU 64 - HB2 LEU 97 far 4 73 5 - 3.3-8.6 QD1 LEU 64 - HB2 LEU 97 far 3 65 5 - 3.7-8.0 QD2 LEU 29 - HB2 LEU 97 far 0 60 0 - 6.9-12.2 QG2 ILE 56 - HB2 LEU 97 far 0 100 0 - 8.5-11.9 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 8.8-9.9 QD1 LEU 64 - HB2 LEU 79 far 0 41 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3203 from aliabs.peaks (4.56, 1.26, 41.43 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 98 - HB3 LEU 97 far 0 93 0 - 5.3-6.1 HA MET 59 - HB3 LEU 97 far 0 100 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 3204 from aliabs.peaks (1.60, 1.26, 41.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 108 - HB3 LEU 97 far 0 100 0 - 4.9-7.2 HB3 LEU 64 - HB3 LEU 97 far 0 76 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 3205 from aliabs.peaks (1.26, 1.26, 41.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 97 + HB3 LEU 97 OK 100 100 - 100 Peak 3206 from aliabs.peaks (1.68, 1.26, 41.43 ppm; 3.95 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 95 + HB3 LEU 97 OK 50 85 60 98 3.9-6.3 3.1/10096=42...(40) HB2 LEU 95 + HB3 LEU 97 OK 47 87 55 98 4.2-6.4 3.1/10096=42...(40) HD2 LYS 93 - HB3 LEU 97 far 0 76 0 - 5.8-11.3 HD3 LYS 93 - HB3 LEU 97 far 0 85 0 - 5.9-10.8 HB2 MET 68 - HB3 LEU 97 far 0 96 0 - 7.0-9.1 HG2 ARG 89 - HB3 LEU 97 far 0 87 0 - 8.4-12.4 HB2 PRO 57 - HB3 LEU 97 far 0 68 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 3207 from aliabs.peaks (0.85, 1.26, 41.43 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 95 + HB3 LEU 97 OK 59 81 75 98 1.9-5.0 10096=40, 3200/1.8=24...(40) QD1 LEU 64 - HB3 LEU 97 far 13 89 15 - 4.1-7.8 Violated in 0 structures by 0.00 A. Peak 3208 from aliabs.peaks (0.89, 1.26, 41.43 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.2-2.9 3.2=100 QD1 ILE 101 + HB3 LEU 97 OK 50 100 50 99 2.7-6.9 10178/1.8=79...(24) QD1 LEU 64 - HB3 LEU 97 far 10 65 15 - 4.1-7.8 QG2 ILE 101 - HB3 LEU 97 far 5 100 5 - 4.5-7.4 HB2 LEU 64 - HB3 LEU 97 far 0 73 0 - 4.6-8.5 QD2 LEU 29 - HB3 LEU 97 far 0 60 0 - 7.4-11.9 QG2 ILE 56 - HB3 LEU 97 far 0 100 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 3210 from aliabs.peaks (4.56, 1.68, 26.52 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HG LEU 97 OK 100 100 100 100 3.4-4.3 4.3=100 HA MET 59 - HG LEU 97 far 10 100 10 - 5.2-8.2 HA PRO 98 - HG LEU 97 far 5 93 5 - 4.3-7.3 HA GLU 28 - HG LEU 26 far 0 81 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 3211 from aliabs.peaks (1.60, 1.68, 26.52 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 66 + HG LEU 26 OK 21 60 35 100 3.0-5.6 11465/2.1=53, ~11466=35...(25) HG LEU 108 - HG LEU 97 far 15 100 15 - 4.4-6.5 HB3 LEU 64 - HG LEU 97 far 4 76 5 - 4.3-10.1 HB3 LEU 64 - HG LEU 26 far 0 62 0 - 6.5-8.4 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 9.2-11.2 HB2 LEU 66 - HG LEU 97 far 0 73 0 - 9.3-15.2 HG3 LYS 36 - HG LEU 26 far 0 64 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3212 from aliabs.peaks (1.26, 1.68, 26.52 ppm; 5.00 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 THR 99 - HG LEU 97 far 0 100 0 - 6.3-9.5 HG13 ILE 58 - HG LEU 26 far 0 74 0 - 7.6-12.1 HG12 ILE 58 - HG LEU 26 far 0 62 0 - 7.9-10.9 QG2 THR 102 - HG LEU 97 far 0 100 0 - 9.1-13.1 HG3 LYS 61 - HG LEU 97 far 0 100 0 - 9.3-13.0 HG2 LYS 61 - HG LEU 97 far 0 98 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3213 from aliabs.peaks (1.68, 1.68, 26.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 97 + HG LEU 97 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 88 88 - 100 Peak 3214 from aliabs.peaks (0.85, 1.68, 26.52 ppm; 3.29 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 95 + HG LEU 97 OK 65 81 85 94 1.7-5.0 10096/3.0=29, 3162=23...(28) QD1 LEU 64 + HG LEU 97 OK 25 89 50 57 2.6-6.8 3228/2.1=14, ~1842=6...(21) QD1 LEU 64 - HG LEU 26 far 0 74 0 - 5.2-7.5 QD1 LEU 95 - HG LEU 26 far 0 66 0 - 6.4-10.7 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 7.5-13.7 HB3 LEU 42 - HG LEU 26 far 0 73 0 - 7.8-10.1 HG LEU 42 - HG LEU 26 far 0 58 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 3215 from aliabs.peaks (0.89, 1.68, 26.52 ppm; 4.10 A): 6 out of 13 assignments used, quality = 1.00: * QD1 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 26 OK 84 88 95 100 2.1-5.5 1481/10597=54, ~10595=39...(33) QD2 LEU 29 + HG LEU 26 OK 46 48 95 100 3.0-5.0 ~8075=56, ~8075=54...(22) QD1 ILE 101 + HG LEU 97 OK 45 100 45 99 2.3-8.0 10179=77, 10178/3.0=72...(23) HB2 LEU 64 + HG LEU 97 OK 34 73 55 83 2.5-8.4 1822/2.1=16, ~1814=12...(22) QD1 LEU 64 + HG LEU 97 OK 29 65 65 68 2.6-6.8 ~1822=11, ~1842=10...(20) QG2 ILE 101 - HG LEU 97 far 10 100 10 - 4.6-7.9 QD1 LEU 64 - HG LEU 26 far 0 53 0 - 5.2-7.5 QD2 LEU 29 - HG LEU 97 far 0 60 0 - 6.9-12.1 HB2 LEU 64 - HG LEU 26 far 0 60 0 - 7.1-9.0 QG2 ILE 56 - HG LEU 97 far 0 100 0 - 7.7-12.0 HB3 LEU 42 - HG LEU 26 far 0 55 0 - 7.8-10.1 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3217 from aliabs.peaks (4.56, 0.85, 22.49 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.7-3.4 3193=79, 3.0/3219=52...(26) HA PRO 98 - QD2 LEU 97 far 14 93 15 - 3.3-5.7 HA MET 59 - QD2 LEU 97 far 0 100 0 - 4.4-6.7 HA LEU 97 - QD1 LEU 64 far 0 68 0 - 5.0-7.9 HA MET 59 - QD1 LEU 64 far 0 67 0 - 5.9-7.3 HA PRO 98 - QD1 LEU 64 far 0 58 0 - 8.3-11.5 Violated in 3 structures by 0.03 A. Peak 3218 from aliabs.peaks (1.60, 0.85, 22.49 ppm; 3.50 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 64 + QD1 LEU 64 OK 44 44 100 100 3.1-3.2 3.2=100 HB3 LEU 64 - QD2 LEU 97 poor 19 76 25 - 3.3-8.8 HG LEU 108 - QD1 LEU 64 poor 17 68 25 - 4.1-5.2 HG LEU 108 - QD2 LEU 97 far 5 100 5 - 4.4-6.5 HB2 LEU 66 - QD1 LEU 64 far 4 42 10 - 4.2-5.7 HB2 LEU 97 - QD1 LEU 64 far 3 68 5 - 3.7-8.0 HD2 LYS 61 - QD2 LEU 97 far 0 98 0 - 7.1-10.6 HD3 LYS 61 - QD2 LEU 97 far 0 97 0 - 7.4-10.7 HB2 LEU 66 - QD2 LEU 97 far 0 73 0 - 7.9-13.7 HG3 ARG 109 - QD1 LEU 64 far 0 37 0 - 8.3-10.8 HB2 LEU 79 - QD1 LEU 64 far 0 63 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3219 from aliabs.peaks (1.26, 0.85, 22.49 ppm; 3.37 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.4-3.2 3.1=100 QG2 THR 99 - QD2 LEU 97 far 5 100 5 - 4.3-8.0 HB3 LEU 97 - QD1 LEU 64 far 3 68 5 - 4.1-7.8 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 6.0-9.4 HG13 ILE 58 - QD2 LEU 97 far 0 89 0 - 6.8-12.0 HG2 LYS 61 - QD2 LEU 97 far 0 98 0 - 7.1-10.8 QG2 THR 102 - QD2 LEU 97 far 0 100 0 - 7.1-10.8 HG13 ILE 58 - QD1 LEU 64 far 0 54 0 - 7.3-10.0 HG12 ILE 58 - QD2 LEU 97 far 0 76 0 - 7.4-11.8 HG12 ILE 58 - QD1 LEU 64 far 0 44 0 - 7.8-9.4 QG2 THR 99 - QD1 LEU 64 far 0 67 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 3220 from aliabs.peaks (1.68, 0.85, 22.49 ppm; 2.93 A): 3 out of 19 assignments used, quality = 1.00: * HG LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 + QD2 LEU 97 OK 50 85 65 91 2.7-6.9 3.9/10137=21...(35) HB2 LEU 95 + QD2 LEU 97 OK 28 87 35 91 1.9-8.1 3.9/10137=21...(34) HG LEU 97 - QD1 LEU 64 poor 10 68 30 49 2.6-6.8 3214=12, 2.1/3228=12...(16) HB3 LEU 95 - QD1 LEU 64 far 5 51 10 - 3.7-5.4 HB2 LEU 95 - QD1 LEU 64 far 3 53 5 - 3.6-5.7 HB2 PRO 57 - QD1 LEU 64 far 0 39 0 - 4.3-6.7 HD2 LYS 93 - QD2 LEU 97 far 0 76 0 - 4.4-9.6 HD3 LYS 93 - QD2 LEU 97 far 0 85 0 - 4.7-9.8 HB2 MET 68 - QD1 LEU 64 far 0 61 0 - 4.8-5.5 HG LEU 26 - QD1 LEU 64 far 0 66 0 - 5.2-7.5 HB2 PRO 57 - QD2 LEU 97 far 0 68 0 - 5.6-10.6 HB2 MET 68 - QD2 LEU 97 far 0 96 0 - 6.1-10.1 HB VAL 71 - QD1 LEU 64 far 0 53 0 - 7.1-7.8 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 7.2-11.5 HG LEU 26 - QD2 LEU 97 far 0 99 0 - 7.5-13.7 HD3 LYS 93 - QD1 LEU 64 far 0 51 0 - 9.0-12.4 HD2 LYS 93 - QD1 LEU 64 far 0 44 0 - 9.0-12.1 HB VAL 71 - QD2 LEU 97 far 0 87 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3221 from aliabs.peaks (0.85, 0.85, 22.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 97 + QD2 LEU 97 OK 100 100 - 100 QD1 LEU 64 + QD1 LEU 64 OK 54 54 - 100 Peak 3222 from aliabs.peaks (0.89, 0.85, 22.49 ppm; 2.50 A): 3 out of 14 assignments used, quality = 1.00: * QD1 LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 HB2 LEU 64 + QD1 LEU 64 OK 36 42 100 85 2.1-2.4 3.2=48, ~1843=22...(11) QD1 ILE 101 + QD2 LEU 97 OK 26 100 30 88 1.8-5.9 10177/11006=30...(17) QD1 LEU 64 - QD2 LEU 97 poor 20 65 30 - 2.8-6.6 HB2 LEU 64 - QD2 LEU 97 poor 16 73 55 40 2.1-7.5 1822=9, 3.0/1814=8...(15) QD1 LEU 97 - QD1 LEU 64 poor 15 68 50 45 2.0-5.9 3228=17, 2.1/3214=6...(15) QG2 ILE 101 - QD2 LEU 97 far 0 100 0 - 4.1-6.3 QG2 ILE 56 - QD1 LEU 64 far 0 67 0 - 4.3-5.8 QD2 LEU 29 - QD1 LEU 64 far 0 34 0 - 4.8-6.6 QD1 ILE 101 - QD1 LEU 64 far 0 68 0 - 5.3-8.7 QD2 LEU 29 - QD2 LEU 97 far 0 60 0 - 5.6-10.5 QG2 ILE 56 - QD2 LEU 97 far 0 100 0 - 5.7-10.3 QG2 ILE 101 - QD1 LEU 64 far 0 67 0 - 6.6-8.1 HB3 LEU 42 - QD1 LEU 64 far 0 39 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3224 from aliabs.peaks (4.56, 0.89, 26.03 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.1-4.1 3.7=100 HA MET 59 + QD1 LEU 97 OK 49 100 50 98 3.8-7.2 4.6/9129=39...(23) HA PRO 98 - QD1 LEU 97 far 0 93 0 - 4.8-6.4 Violated in 1 structures by 0.01 A. Peak 3225 from aliabs.peaks (1.60, 0.89, 26.03 ppm; 3.14 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=96, 1.8/3226=71...(22) HG LEU 108 + QD1 LEU 97 OK 50 100 90 55 2.5-6.4 9026/9027=22...(13) HB3 LEU 64 - QD1 LEU 97 poor 20 76 35 75 2.8-8.9 ~1822=11, 3.2/3228=9...(30) HG3 ARG 109 - QD1 LEU 97 far 0 65 0 - 7.5-12.3 HD2 LYS 61 - QD1 LEU 97 far 0 98 0 - 8.1-11.6 HB2 LEU 66 - QD1 LEU 97 far 0 73 0 - 8.1-12.8 HD3 LYS 61 - QD1 LEU 97 far 0 97 0 - 8.4-11.5 HB2 LEU 87 - QD1 LEU 97 far 0 92 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 3226 from aliabs.peaks (1.26, 0.89, 26.03 ppm; 3.06 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.2-2.9 3.2=89, 3219/2.1=65...(21) QG2 THR 99 - QD1 LEU 97 far 0 100 0 - 5.4-7.8 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 6.5-9.9 QG2 THR 102 - QD1 LEU 97 far 0 100 0 - 7.2-10.1 HG2 LYS 61 - QD1 LEU 97 far 0 98 0 - 7.4-10.5 HG13 ILE 58 - QD1 LEU 97 far 0 89 0 - 7.6-12.5 HG12 ILE 58 - QD1 LEU 97 far 0 76 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 3227 from aliabs.peaks (1.68, 0.89, 26.03 ppm; 2.92 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 - QD1 LEU 97 far 9 87 10 - 2.5-6.5 HB3 LEU 95 - QD1 LEU 97 far 4 85 5 - 2.0-6.5 HD3 LYS 93 - QD1 LEU 97 far 0 85 0 - 4.0-9.6 HB2 PRO 57 - QD1 LEU 97 far 0 68 0 - 4.3-10.2 HD2 LYS 93 - QD1 LEU 97 far 0 76 0 - 4.9-9.6 HB2 MET 68 - QD1 LEU 97 far 0 96 0 - 5.7-8.5 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 5.8-10.1 HG LEU 26 - QD1 LEU 97 far 0 99 0 - 8.6-13.2 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 3228 from aliabs.peaks (0.85, 0.89, 26.03 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 95 + QD1 LEU 97 OK 41 81 65 79 1.8-5.1 9067/9116=16, 941=15...(24) QD1 LEU 64 - QD1 LEU 97 poor 19 89 50 43 2.0-5.9 3222=12, 3214/2.1=6...(15) QG2 ILE 83 - QD1 LEU 97 far 0 93 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3229 from aliabs.peaks (0.89, 0.89, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 97 + QD1 LEU 97 OK 100 100 - 100 Peak 3230 from aliabs.peaks (4.56, 3.42, 50.11 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.0-2.6 3231=100, 3233/1.8=76...(22) HA PRO 98 + HD2 PRO 98 OK 93 93 100 100 4.1-4.1 3.6=100 HA MET 59 - HD2 PRO 98 far 10 100 10 - 4.2-7.5 Violated in 0 structures by 0.00 A. Peak 3231 from aliabs.peaks (3.42, 4.56, 52.55 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA LEU 97 OK 100 100 100 100 2.0-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 3232 from aliabs.peaks (4.56, 3.89, 50.11 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.4 3233=100, 3231/1.8=77...(20) HA PRO 98 + HD3 PRO 98 OK 93 93 100 100 3.6-3.6 3.6=100 HA MET 59 - HD3 PRO 98 far 5 100 5 - 2.8-8.9 Violated in 0 structures by 0.00 A. Peak 3233 from aliabs.peaks (3.89, 4.56, 52.55 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA LEU 97 OK 100 100 100 100 2.3-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3234 from aliabs.peaks (4.55, 3.42, 50.11 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HD2 PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 HA LEU 97 + HD2 PRO 98 OK 93 93 100 100 2.0-2.6 3.8=100 HA MET 59 - HD2 PRO 98 far 13 85 15 - 4.2-7.5 HA ASP 13 - HD2 PRO 98 far 0 81 0 - 9.0-24.5 Violated in 0 structures by 0.00 A. Peak 3235 from aliabs.peaks (2.35, 3.42, 50.11 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLN 25 - HD2 PRO 98 far 0 71 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 3236 from aliabs.peaks (1.95, 3.42, 50.11 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 7.0-10.3 HG2 PRO 12 - HD2 PRO 98 far 0 100 0 - 8.6-24.9 HG3 PRO 12 - HD2 PRO 98 far 0 63 0 - 9.7-25.8 Violated in 20 structures by 0.22 A. Peak 3237 from aliabs.peaks (2.04, 3.42, 50.11 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.7 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 90 0 - 6.1-9.7 Violated in 0 structures by 0.00 A. Peak 3238 from aliabs.peaks (2.06, 3.42, 50.11 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.7 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 100 0 - 6.1-9.7 HB3 LYS 61 - HD2 PRO 98 far 0 65 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 3239 from aliabs.peaks (3.42, 3.42, 50.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 3240 from aliabs.peaks (3.89, 3.42, 50.11 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3242 from aliabs.peaks (4.55, 3.89, 50.11 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: * HA PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 97 + HD3 PRO 98 OK 93 93 100 100 2.3-2.4 3.8=100 HA MET 59 - HD3 PRO 98 far 4 85 5 - 2.8-8.9 HA ASP 13 - HD3 PRO 98 far 0 81 0 - 9.2-24.8 HA HIS 14 - HD3 PRO 98 far 0 57 0 - 9.3-20.6 Violated in 0 structures by 0.00 A. Peak 3243 from aliabs.peaks (2.35, 3.89, 50.11 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLN 25 - HD3 PRO 98 far 0 71 0 - 7.8-14.9 HG3 MET 11 - HD3 PRO 98 far 0 68 0 - 9.1-27.2 Violated in 0 structures by 0.00 A. Peak 3244 from aliabs.peaks (1.95, 3.89, 50.11 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.3-9.1 HG2 PRO 12 - HD3 PRO 98 far 0 100 0 - 6.9-25.3 HG3 PRO 12 - HD3 PRO 98 far 0 63 0 - 8.0-26.3 Violated in 0 structures by 0.00 A. Peak 3245 from aliabs.peaks (2.04, 3.89, 50.11 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 90 0 - 5.3-8.4 Violated in 0 structures by 0.00 A. Peak 3246 from aliabs.peaks (2.06, 3.89, 50.11 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 100 0 - 5.3-8.4 HB3 LYS 61 - HD3 PRO 98 far 0 65 0 - 5.9-9.7 Violated in 0 structures by 0.00 A. Peak 3247 from aliabs.peaks (3.42, 3.89, 50.11 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3248 from aliabs.peaks (3.89, 3.89, 50.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 Peak 3250 from aliabs.peaks (4.55, 4.55, 62.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 3251 from aliabs.peaks (2.35, 4.55, 62.62 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3252 from aliabs.peaks (1.95, 4.55, 62.62 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 61 - HA PRO 98 far 0 99 0 - 7.7-12.3 HG2 PRO 12 - HA PRO 98 far 0 100 0 - 8.6-28.8 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 9.3-13.7 HG3 PRO 12 - HA PRO 98 far 0 63 0 - 9.6-29.8 Violated in 0 structures by 0.00 A. Peak 3253 from aliabs.peaks (2.04, 4.55, 62.62 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-4.0 3.8=100 HB3 GLN 62 - HA PRO 98 far 0 90 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 3254 from aliabs.peaks (2.06, 4.55, 62.62 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-4.0 3.8=100 HB3 LYS 61 - HA PRO 98 far 0 65 0 - 6.3-13.2 HB3 GLN 62 - HA PRO 98 far 0 100 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 3255 from aliabs.peaks (3.42, 4.55, 62.62 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3256 from aliabs.peaks (3.89, 4.55, 62.62 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3258 from aliabs.peaks (4.55, 2.35, 32.00 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 97 - HB2 PRO 98 far 0 93 0 - 4.8-5.7 HA MET 59 - HB2 PRO 98 far 0 85 0 - 5.4-11.3 HA ASP 13 - HB2 PRO 98 far 0 81 0 - 9.0-27.4 Violated in 0 structures by 0.00 A. Peak 3259 from aliabs.peaks (2.35, 2.35, 32.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 3260 from aliabs.peaks (1.95, 2.35, 32.00 ppm; 2.85 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 61 - HB2 PRO 98 far 0 99 0 - 6.4-10.6 HG2 PRO 12 - HB2 PRO 98 far 0 100 0 - 7.8-27.7 HG3 PRO 12 - HB2 PRO 98 far 0 63 0 - 8.5-28.5 Violated in 0 structures by 0.00 A. Peak 3261 from aliabs.peaks (2.04, 2.35, 32.00 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 0 90 0 - 6.7-11.1 Violated in 0 structures by 0.00 A. Peak 3262 from aliabs.peaks (2.06, 2.35, 32.00 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 0 100 0 - 6.7-11.1 HB3 LYS 61 - HB2 PRO 98 far 0 65 0 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 3263 from aliabs.peaks (3.42, 2.35, 32.00 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3264 from aliabs.peaks (3.89, 2.35, 32.00 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3266 from aliabs.peaks (4.55, 1.95, 32.00 ppm; 3.30 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA MET 59 - HB3 PRO 98 far 4 85 5 - 4.1-11.0 HA ASP 13 - HB3 MET 11 far 0 59 0 - 4.6-7.7 HA LEU 97 - HB3 PRO 98 far 0 93 0 - 4.9-5.6 HA HIS 14 - HB3 MET 11 far 0 40 0 - 7.8-11.5 HA TYR 115 - HB3 PRO 52 far 0 67 0 - 8.2-9.9 HA HIS 14 - HB3 PRO 98 far 0 57 0 - 8.5-23.7 HA ASP 13 - HB3 PRO 98 far 0 81 0 - 8.6-27.9 HA ASP 13 - HB3 PRO 52 far 0 58 0 - 8.9-27.1 HA HIS 14 - HB3 PRO 52 far 0 39 0 - 9.3-26.9 HA GLU 28 - HB2 LYS 34 far 0 74 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3267 from aliabs.peaks (2.35, 1.95, 32.00 ppm; 2.93 A): 3 out of 9 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 47 + HB3 PRO 52 OK 56 74 80 95 3.1-4.0 ~10674=20, ~10472=19...(29) HG3 MET 11 + HB3 MET 11 OK 48 49 100 99 2.2-3.0 3.0=94, 16/3.0=26...(16) HB3 GLN 47 - HB3 PRO 52 far 11 74 15 - 3.6-5.6 HG3 MET 11 - HB3 PRO 52 far 2 48 5 - 3.1-33.2 HB2 GLN 47 - HB3 MET 11 far 0 75 0 - 5.1-34.1 HB3 GLN 47 - HB3 MET 11 far 0 75 0 - 6.0-35.2 HG3 MET 11 - HB3 PRO 98 far 0 68 0 - 8.3-29.7 HG2 GLN 25 - HB3 PRO 98 far 0 71 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 3268 from aliabs.peaks (1.95, 1.95, 32.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 73 73 - 100 HB3 PRO 52 + HB3 PRO 52 OK 70 70 - 100 HB2 LYS 34 + HB2 LYS 34 OK 66 66 - 100 Peak 3269 from aliabs.peaks (2.04, 1.95, 32.00 ppm; 3.94 A): 5 out of 13 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 76 76 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 64 64 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 42 45 100 94 3.9-4.1 2.8/6176=62, ~6179=27...(13) HB2 GLU 37 - HB2 LYS 34 far 6 56 10 - 4.6-6.7 HB2 PRO 52 - HB3 MET 11 far 0 77 0 - 5.2-34.0 HB3 GLN 62 - HB3 PRO 98 far 0 90 0 - 5.6-12.0 HB3 GLU 37 - HB2 LYS 34 far 0 52 0 - 6.0-7.5 HB2 PRO 33 - HB2 LYS 34 far 0 72 0 - 7.0-7.3 HB3 GLN 62 - HB3 MET 11 far 0 68 0 - 7.7-25.3 HG2 PRO 98 - HB3 MET 11 far 0 82 0 - 9.0-28.9 HG3 PRO 98 - HB3 MET 11 far 0 74 0 - 9.4-28.8 Violated in 0 structures by 0.00 A. Peak 3270 from aliabs.peaks (2.06, 1.95, 32.00 ppm; 3.78 A): 5 out of 14 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 61 65 100 94 3.9-4.1 2.8/6176=58, ~6179=25...(12) HB3 LYS 34 + HB2 LYS 34 OK 43 43 100 100 1.8-1.8 1.8=100 HB2 PRO 52 - HB3 MET 11 far 0 81 0 - 5.2-34.0 HB3 GLN 62 - HB3 PRO 98 far 0 100 0 - 5.6-12.0 HB3 LYS 61 - HB3 MET 11 far 0 47 0 - 5.9-27.6 HB3 LYS 61 - HB3 PRO 98 far 0 65 0 - 6.0-12.1 HB2 PRO 33 - HB2 LYS 34 far 0 58 0 - 7.0-7.3 HB3 GLN 62 - HB3 MET 11 far 0 81 0 - 7.7-25.3 HG2 PRO 98 - HB3 MET 11 far 0 74 0 - 9.0-28.9 HG3 PRO 98 - HB3 MET 11 far 0 82 0 - 9.4-28.8 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3271 from aliabs.peaks (3.42, 1.95, 32.00 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3272 from aliabs.peaks (3.89, 1.95, 32.00 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA MET 46 - HB3 PRO 52 far 0 68 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 3274 from aliabs.peaks (4.55, 2.04, 27.30 ppm; 3.73 A): 4 out of 10 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=91, 3254/1.8=37...(12) HA LEU 97 + HG2 PRO 98 OK 89 93 95 100 4.2-4.7 3231/2.3=62, 3233/2.3=61...(25) HA PRO 98 + HG3 PRO 98 OK 86 87 100 99 3.9-4.0 3.8=91, 3242/2.3=35...(10) HA LEU 97 + HG3 PRO 98 OK 76 76 100 100 4.3-4.6 3231/2.3=62, 3233/2.3=61...(24) HA MET 59 - HG2 PRO 98 far 8 85 10 - 3.1-8.8 HA MET 59 - HG3 PRO 98 far 3 68 5 - 4.5-9.5 HA ASP 13 - HG3 PRO 98 far 0 64 0 - 7.2-25.4 HA ASP 13 - HG2 PRO 98 far 0 81 0 - 7.7-25.8 HA HIS 14 - HG2 PRO 98 far 0 57 0 - 9.4-21.6 HA HIS 14 - HG3 PRO 98 far 0 44 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3275 from aliabs.peaks (2.35, 2.04, 27.30 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG2 GLN 25 - HG3 PRO 98 far 0 55 0 - 8.3-16.5 HG3 MET 11 - HG3 PRO 98 far 0 53 0 - 8.4-27.4 HG3 MET 11 - HG2 PRO 98 far 0 68 0 - 9.0-27.5 HG2 GLN 25 - HG2 PRO 98 far 0 71 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 3276 from aliabs.peaks (1.95, 2.04, 27.30 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HB2 LYS 61 - HG3 PRO 98 far 0 85 0 - 5.5-10.1 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 6.5-10.2 HG2 PRO 12 - HG3 PRO 98 far 0 86 0 - 8.0-25.5 HG3 PRO 12 - HG3 PRO 98 far 0 48 0 - 8.7-26.3 HB3 MET 11 - HG2 PRO 98 far 0 95 0 - 9.0-28.9 HB3 MET 11 - HG3 PRO 98 far 0 78 0 - 9.4-28.8 HG2 PRO 12 - HG2 PRO 98 far 0 100 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 3277 from aliabs.peaks (2.04, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 79 79 - 100 Peak 3278 from aliabs.peaks (2.06, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG2 PRO 98 OK 96 96 - 100 HG3 PRO 98 + HG3 PRO 98 OK 87 87 - 100 Reference assignment not found: HG3 PRO 98 - HG2 PRO 98 Peak 3279 from aliabs.peaks (3.42, 2.04, 27.30 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3280 from aliabs.peaks (3.89, 2.04, 27.30 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from aliabs.peaks (4.55, 2.06, 27.30 ppm; 3.80 A): 4 out of 10 assignments used, quality = 1.00: * HA PRO 98 + HG3 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=96, 3242/2.3=36...(10) HA LEU 97 + HG3 PRO 98 OK 93 93 100 100 4.3-4.6 3231/2.3=63, 3233/2.3=63...(24) HA PRO 98 + HG2 PRO 98 OK 86 87 100 100 3.9-4.0 3.8=96, 3254/1.8=38...(12) HA LEU 97 + HG2 PRO 98 OK 76 76 100 100 4.2-4.7 3231/2.3=63, 3233/2.3=63...(25) HA MET 59 - HG2 PRO 98 far 7 68 10 - 3.1-8.8 HA MET 59 - HG3 PRO 98 far 4 85 5 - 4.5-9.5 HA ASP 13 - HG3 PRO 98 far 0 81 0 - 7.2-25.4 HA ASP 13 - HG2 PRO 98 far 0 64 0 - 7.7-25.8 HA HIS 14 - HG2 PRO 98 far 0 44 0 - 9.4-21.6 HA HIS 14 - HG3 PRO 98 far 0 57 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3283 from aliabs.peaks (2.35, 2.06, 27.30 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG2 GLN 25 - HG3 PRO 98 far 0 71 0 - 8.3-16.5 HG3 MET 11 - HG3 PRO 98 far 0 68 0 - 8.4-27.4 HG3 MET 11 - HG2 PRO 98 far 0 53 0 - 9.0-27.5 HG2 GLN 25 - HG2 PRO 98 far 0 55 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 3284 from aliabs.peaks (1.95, 2.06, 27.30 ppm; 3.22 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 5.5-10.1 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 6.5-10.2 HG2 PRO 12 - HG3 PRO 98 far 0 100 0 - 8.0-25.5 HG3 PRO 12 - HG3 PRO 98 far 0 63 0 - 8.7-26.3 HB3 MET 11 - HG2 PRO 98 far 0 78 0 - 9.0-28.9 HB3 MET 11 - HG3 PRO 98 far 0 95 0 - 9.4-28.8 HG2 PRO 12 - HG2 PRO 98 far 0 86 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 3285 from aliabs.peaks (2.04, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 PRO 98 + HG3 PRO 98 OK 96 96 - 100 HG2 PRO 98 + HG2 PRO 98 OK 87 87 - 100 Reference assignment not found: HG2 PRO 98 - HG3 PRO 98 Peak 3286 from aliabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 79 79 - 100 Peak 3287 from aliabs.peaks (3.42, 2.06, 27.30 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3288 from aliabs.peaks (3.89, 2.06, 27.30 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3291 from aliabs.peaks (4.11, 4.11, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 99 + HA THR 99 OK 100 100 - 100 Peak 3292 from aliabs.peaks (4.27, 4.11, 62.82 ppm; 2.59 A): 1 out of 3 assignments used, quality = 0.99: * HB THR 99 + HA THR 99 OK 99 100 100 99 2.4-2.6 3296=90, 2.1/3301=57...(14) HB THR 92 - HA THR 99 far 13 89 15 - 2.9-7.3 HA LEU 95 - HA THR 99 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3293 from aliabs.peaks (1.27, 4.11, 62.82 ppm; 2.63 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.2-3.2 3301=100, 2.1/3292=57...(14) QB ALA 104 - HA THR 99 poor 9 65 65 21 2.3-6.7 10099/10120=13...(4) HB3 LEU 97 - HA THR 99 far 0 100 0 - 3.8-6.9 QG2 THR 102 - HA THR 99 far 0 100 0 - 8.0-10.1 HG2 LYS 61 - HA THR 99 far 0 95 0 - 9.5-15.2 HG3 LYS 61 - HA THR 99 far 0 99 0 - 9.9-14.2 Violated in 20 structures by 0.57 A. Peak 3296 from aliabs.peaks (4.11, 4.27, 68.69 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 99 + HB THR 99 OK 100 100 100 100 2.4-2.6 3292=100, 3301/2.1=63...(14) Violated in 0 structures by 0.00 A. Peak 3297 from aliabs.peaks (4.27, 4.27, 68.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HB THR 99 OK 100 100 - 100 Peak 3298 from aliabs.peaks (1.27, 4.27, 68.69 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 99 far 0 65 0 - 4.2-8.6 HB3 LEU 97 - HB THR 99 far 0 100 0 - 4.5-7.8 HG2 LYS 61 - HB THR 99 far 0 95 0 - 9.1-16.8 HG3 LYS 61 - HB THR 99 far 0 99 0 - 9.2-15.6 QG2 THR 102 - HB THR 99 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3301 from aliabs.peaks (4.11, 1.27, 21.65 ppm; 2.53 A): 1 out of 1 assignment used, quality = 0.98: * HA THR 99 + QG2 THR 99 OK 98 100 100 98 3.2-3.2 3293=82, 3292/2.1=53...(14) Violated in 20 structures by 0.66 A. Peak 3302 from aliabs.peaks (4.27, 1.27, 21.65 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 92 - QG2 THR 99 far 0 89 0 - 4.3-9.0 HA LEU 95 - QG2 THR 99 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3303 from aliabs.peaks (1.27, 1.27, 21.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + QG2 THR 99 OK 100 100 - 100 Peak 3306 from aliabs.peaks (4.30, 4.30, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 100 + HA SER 100 OK 100 100 - 100 Peak 3307 from aliabs.peaks (3.83, 4.30, 57.98 ppm; 2.64 A): 1 out of 2 assignments used, quality = 0.98: * HB2 SER 100 + HA SER 100 OK 98 100 100 98 2.2-3.0 3311=80, 1.8/3308=62...(12) HA ALA 104 - HA SER 100 far 0 93 0 - 6.6-10.0 Violated in 16 structures by 0.27 A. Peak 3308 from aliabs.peaks (4.01, 4.30, 57.98 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.97: * HB3 SER 100 + HA SER 100 OK 97 100 100 97 2.2-3.0 3.0=71, 1.8/3307=65...(10) HB2 SER 103 - HA SER 100 far 0 100 0 - 9.1-11.4 HB THR 107 - HA SER 100 far 0 90 0 - 9.4-12.6 Violated in 4 structures by 0.06 A. Peak 3311 from aliabs.peaks (4.30, 3.83, 62.85 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.0 3307=100, 3308/1.8=75...(12) HA ARG 89 - HB2 SER 100 far 0 100 0 - 8.4-13.7 Violated in 9 structures by 0.02 A. Peak 3312 from aliabs.peaks (3.83, 3.83, 62.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 100 + HB2 SER 100 OK 100 100 - 100 Peak 3313 from aliabs.peaks (4.01, 3.83, 62.85 ppm; 2.64 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 100 + HB2 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3316 from aliabs.peaks (4.30, 4.01, 62.85 ppm; 3.25 A): 1 out of 7 assignments used, quality = 1.00: * HA SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 140 - HB2 SER 138 far 0 73 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 77 0 - 7.7-8.4 HA ARG 140 - HB2 SER 103 far 0 73 0 - 7.9-11.6 HA ARG 89 - HB3 SER 100 far 0 100 0 - 8.3-14.6 HA SER 100 - HB2 SER 103 far 0 76 0 - 9.1-11.4 HA THR 18 - HA VAL 63 far 0 80 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3317 from aliabs.peaks (3.83, 4.01, 62.85 ppm; 2.66 A): 1 out of 7 assignments used, quality = 1.00: * HB2 SER 100 + HB3 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 104 - HB2 SER 103 far 0 66 0 - 4.6-5.7 HA GLN 133 - HB3 SER 138 far 0 75 0 - 7.7-8.2 HA ALA 104 - HB3 SER 100 far 0 93 0 - 8.0-11.2 HA LEU 66 - HA VAL 63 far 0 90 0 - 8.4-9.3 HA GLN 133 - HB2 SER 138 far 0 72 0 - 8.8-9.9 HA THR 110 - HB2 SER 103 far 0 65 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 3318 from aliabs.peaks (4.01, 4.01, 62.85 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 SER 100 + HB3 SER 100 OK 100 100 - 100 HA VAL 63 + HA VAL 63 OK 87 87 - 100 HB2 SER 103 + HB2 SER 103 OK 76 76 - 100 HB3 SER 138 + HB3 SER 138 OK 70 70 - 100 HB2 SER 138 + HB2 SER 138 OK 65 65 - 100 Peak 3321 from aliabs.peaks (4.21, 4.21, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + HA ILE 101 OK 100 100 - 100 HA PHE 45 + HA PHE 45 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 65 65 - 100 Peak 3322 from aliabs.peaks (1.90, 4.21, 60.96 ppm; 3.47 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 LYS 48 + HA PHE 45 OK 47 57 95 87 3.2-4.4 3.8/6431=31...(11) HB2 MET 59 - HA ILE 101 far 0 99 0 - 6.2-10.4 HB2 PRO 118 - HA PHE 45 far 0 65 0 - 7.2-9.5 HB3 LYS 48 - HA PHE 43 far 0 39 0 - 7.7-9.0 HB2 PRO 118 - HA PHE 43 far 0 45 0 - 8.7-11.1 HB2 GLN 62 - HA ILE 101 far 0 99 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 3323 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.08 A): 2 out of 8 assignments used, quality = 1.00: QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 1.9-3.9 3361=88, 2.1/3324=57...(37) * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.2-3.0 3.2=90, 3.1/3361=44...(41) HB3 LEU 42 - HA PHE 43 far 0 51 0 - 4.4-4.9 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 4.9-8.5 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 7.7-10.1 HB3 LEU 42 - HA PHE 45 far 0 73 0 - 7.8-8.3 HB2 LEU 64 - HA ILE 101 far 0 65 0 - 9.6-12.4 QD1 LEU 64 - HA ILE 101 far 0 73 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3324 from aliabs.peaks (1.23, 4.21, 60.96 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HA ILE 101 OK 100 100 100 100 2.1-3.6 3345=94, 1.8/3353=67...(29) HG3 LYS 61 - HA ILE 101 far 0 57 0 - 5.7-11.1 QG2 THR 107 - HA ILE 101 far 0 90 0 - 5.7-8.1 HG2 LYS 61 - HA ILE 101 far 0 76 0 - 6.5-11.4 HD3 LYS 123 - HA PHE 45 far 0 98 0 - 8.4-12.5 Violated in 8 structures by 0.08 A. Peak 3325 from aliabs.peaks (1.49, 4.21, 60.96 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-3.6 3353=100, 1.8/3324=78...(28) HB3 LEU 66 - HA PHE 43 far 0 45 0 - 7.4-9.3 HG3 PRO 57 - HA PHE 43 far 0 43 0 - 9.6-12.3 Violated in 2 structures by 0.01 A. Peak 3326 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 1.9-3.9 3361=92, 2.1/3324=59...(37) QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.2-3.0 3.2=94, 3.1/3361=45...(41) HB3 LEU 42 - HA PHE 43 far 0 47 0 - 4.4-4.9 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 4.9-8.5 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 7.7-10.1 HB3 LEU 42 - HA PHE 45 far 0 68 0 - 7.8-8.3 HB2 LEU 64 - HA ILE 101 far 0 71 0 - 9.6-12.4 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3329 from aliabs.peaks (4.21, 1.90, 37.21 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + HB ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HA THR 102 - HB ILE 101 far 0 100 0 - 4.8-5.9 HB THR 102 - HB ILE 101 far 0 83 0 - 5.3-6.7 HA LYS 93 - HB ILE 101 far 0 97 0 - 7.8-11.0 HA TRP 88 - HB ILE 101 far 0 68 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3330 from aliabs.peaks (1.90, 1.90, 37.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 101 + HB ILE 101 OK 100 100 - 100 Peak 3331 from aliabs.peaks (0.89, 1.90, 37.21 ppm; 2.61 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-3.2 3362=83, 3361/3.0=32...(38) QD1 LEU 97 - HB ILE 101 far 15 100 15 - 3.0-6.2 QD1 LEU 64 - HB ILE 101 far 0 73 0 - 7.9-10.0 HB2 LEU 64 - HB ILE 101 far 0 65 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 3332 from aliabs.peaks (1.23, 1.90, 37.21 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 101 + HB ILE 101 OK 100 100 100 100 2.5-3.0 3.0=100 QG2 THR 107 - HB ILE 101 far 0 90 0 - 5.1-7.5 HG3 LYS 61 - HB ILE 101 far 0 57 0 - 8.3-12.1 HG2 LYS 61 - HB ILE 101 far 0 76 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 3333 from aliabs.peaks (1.49, 1.90, 37.21 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HB ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3334 from aliabs.peaks (0.89, 1.90, 37.21 ppm; 3.01 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.0-3.2 3362=100, 3361/3.0=44...(42) QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 + HB ILE 101 OK 21 100 25 83 3.0-6.2 9027/9025=38, 10132=35...(21) QD1 LEU 64 - HB ILE 101 far 0 68 0 - 7.9-10.0 HB2 LEU 64 - HB ILE 101 far 0 71 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 3337 from aliabs.peaks (4.21, 0.89, 17.24 ppm; 2.56 A): 2 out of 9 assignments used, quality = 0.99: * HA ILE 101 + QG2 ILE 101 OK 98 100 100 98 2.2-3.0 3.2=51, 3361/3.1=29...(41) HB THR 102 + QG2 ILE 101 OK 28 83 60 55 3.0-4.8 2.1/9191=23, 3.0/9189=21...(6) HA THR 102 - QG2 ILE 101 far 0 100 0 - 3.7-4.3 HA ALA 134 - QG2 ILE 136 far 0 69 0 - 6.1-6.4 HA ARG 141 - QG2 ILE 136 far 0 42 0 - 6.9-7.9 HA PHE 43 - QG2 ILE 56 far 0 91 0 - 7.7-10.1 HA LYS 93 - QG2 ILE 101 far 0 97 0 - 7.7-10.7 HA PHE 67 - QG2 ILE 56 far 0 97 0 - 7.9-10.2 HA TRP 88 - QG2 ILE 101 far 0 68 0 - 8.3-10.4 Violated in 2 structures by 0.01 A. Peak 3338 from aliabs.peaks (1.90, 0.89, 17.24 ppm; 2.50 A): 1 out of 20 assignments used, quality = 1.00: * HB ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 140 - QG2 ILE 136 poor 9 45 20 - 3.0-4.2 HB2 MET 59 - QG2 ILE 101 far 5 99 5 - 3.3-7.6 HB3 ARG 140 - QG2 ILE 136 far 0 62 0 - 4.3-4.8 HB2 MET 59 - QG2 ILE 56 far 0 98 0 - 5.4-8.2 HG13 ILE 83 - QG2 ILE 136 far 0 42 0 - 5.9-7.0 HB3 GLN 111 - QG2 ILE 56 far 0 99 0 - 6.2-8.0 HB2 GLN 62 - QG2 ILE 56 far 0 99 0 - 6.5-8.6 HB3 GLN 111 - QG2 ILE 101 far 0 99 0 - 6.6-9.0 HB3 ARG 141 - QG2 ILE 136 far 0 57 0 - 6.7-8.4 HB2 GLN 62 - QG2 ILE 101 far 0 99 0 - 6.9-11.9 HB3 LEU 69 - QG2 ILE 56 far 0 100 0 - 7.5-9.7 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.7-10.8 HB2 ARG 89 - QG2 ILE 101 far 0 60 0 - 7.9-11.9 HG3 PRO 12 - QG2 ILE 56 far 0 84 0 - 7.9-17.4 HB3 LYS 93 - QG2 ILE 101 far 0 95 0 - 8.3-11.5 HB3 LYS 24 - QG2 ILE 56 far 0 99 0 - 8.7-11.0 HB3 GLN 111 - QG2 ILE 136 far 0 67 0 - 8.9-10.2 QE MET 68 - QG2 ILE 56 far 0 96 0 - 9.2-10.8 HB2 LYS 86 - QG2 ILE 136 far 0 54 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3339 from aliabs.peaks (0.89, 0.89, 17.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 69 69 - 100 Peak 3340 from aliabs.peaks (1.23, 0.89, 17.24 ppm; 2.80 A): 2 out of 13 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-2.9 3.2=68, 1.8/3341=59...(39) HG12 ILE 58 + QG2 ILE 56 OK 22 98 35 63 2.2-5.5 2.1/10135=36...(8) QG2 THR 107 - QG2 ILE 101 poor 16 90 25 71 2.9-4.9 9245=22, 11044/9169=19...(15) HG13 ILE 58 - QG2 ILE 56 far 9 91 10 - 2.7-6.8 HG2 LYS 61 - QG2 ILE 101 far 0 76 0 - 5.4-10.1 HG3 LYS 61 - QG2 ILE 101 far 0 57 0 - 5.9-10.3 QG2 THR 107 - QG2 ILE 56 far 0 90 0 - 6.3-7.5 QG2 THR 107 - QG2 ILE 136 far 0 57 0 - 8.1-9.0 HG12 ILE 58 - QG2 ILE 101 far 0 98 0 - 8.6-11.7 HG12 ILE 101 - QG2 ILE 56 far 0 100 0 - 8.7-12.8 HG13 ILE 58 - QG2 ILE 101 far 0 92 0 - 8.7-11.8 HG2 LYS 61 - QG2 ILE 56 far 0 75 0 - 9.5-11.4 HG3 LYS 61 - QG2 ILE 56 far 0 57 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3341 from aliabs.peaks (1.49, 0.89, 17.24 ppm; 2.79 A): 2 out of 10 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-3.2 3.2=67, 1.8/3340=47...(34) HG3 PRO 57 + QG2 ILE 56 OK 34 65 60 87 2.8-4.1 1.8/10621=46...(19) HB3 LEU 66 - QG2 ILE 56 far 0 67 0 - 5.1-7.7 QB ALA 134 - QG2 ILE 136 far 0 65 0 - 6.5-6.7 HB3 LEU 29 - QG2 ILE 56 far 0 98 0 - 6.9-10.1 HD3 LYS 114 - QG2 ILE 136 far 0 69 0 - 7.3-9.5 HG3 LYS 86 - QG2 ILE 136 far 0 34 0 - 7.8-11.1 HG3 PRO 57 - QG2 ILE 101 far 0 65 0 - 8.3-11.6 HD3 LYS 114 - QG2 ILE 56 far 0 100 0 - 8.6-10.9 HG13 ILE 101 - QG2 ILE 56 far 0 100 0 - 9.6-13.2 Violated in 6 structures by 0.06 A. Peak 3342 from aliabs.peaks (0.89, 0.89, 17.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 69 69 - 100 Reference assignment not found: QD1 ILE 101 - QG2 ILE 101 Peak 3345 from aliabs.peaks (4.21, 1.23, 27.13 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-3.6 3324=100, 3353/1.8=69...(30) HB THR 102 - HG12 ILE 101 far 0 83 0 - 4.7-8.2 HA THR 102 - HG12 ILE 101 far 0 100 0 - 5.4-7.3 HA LYS 93 - HG12 ILE 101 far 0 97 0 - 7.3-13.4 HA PHE 45 - HD3 LYS 123 far 0 96 0 - 8.4-12.5 HA PHE 67 - HD3 LYS 123 far 0 92 0 - 9.7-15.2 Violated in 6 structures by 0.06 A. Peak 3346 from aliabs.peaks (1.90, 1.23, 27.13 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 59 - HG12 ILE 101 far 5 99 5 - 4.0-8.7 HB2 GLN 62 - HG12 ILE 101 far 0 99 0 - 6.4-12.5 HB2 PRO 118 - HD3 LYS 123 far 0 62 0 - 7.8-11.0 HB3 GLN 111 - HG12 ILE 101 far 0 99 0 - 7.8-12.3 HB3 LYS 93 - HG12 ILE 101 far 0 95 0 - 8.7-14.8 HB3 ARG 89 - HG12 ILE 101 far 0 100 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3347 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.07 A): 3 out of 7 assignments used, quality = 1.00: * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.9 3.2=90, 3341/1.8=70...(37) QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 + HG12 ILE 101 OK 31 100 35 90 2.0-8.1 10132/3.0=34, ~10179=26...(21) HB2 LEU 64 - HG12 ILE 101 far 0 65 0 - 6.3-10.8 QD1 LEU 64 - HG12 ILE 101 far 0 73 0 - 6.9-10.8 HB3 LEU 42 - HD3 LYS 123 far 0 70 0 - 7.1-12.4 QG2 ILE 56 - HG12 ILE 101 far 0 100 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 3348 from aliabs.peaks (1.23, 1.23, 27.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 101 + HG12 ILE 101 OK 100 100 - 100 HD3 LYS 123 + HD3 LYS 123 OK 96 96 - 100 Peak 3349 from aliabs.peaks (1.49, 1.23, 27.13 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HD3 LYS 123 poor 14 72 20 - 2.6-4.2 HG3 PRO 57 - HG12 ILE 101 far 0 65 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 3350 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.15 A): 3 out of 7 assignments used, quality = 1.00: * QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-2.9 3.2=96, 3341/1.8=73...(37) QD1 LEU 97 + HG12 ILE 101 OK 36 100 40 91 2.0-8.1 10132/3.0=36, ~10179=28...(21) HB2 LEU 64 - HG12 ILE 101 far 0 71 0 - 6.3-10.8 QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 6.9-10.8 HB3 LEU 42 - HD3 LYS 123 far 0 65 0 - 7.1-12.4 QG2 ILE 56 - HG12 ILE 101 far 0 100 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 3353 from aliabs.peaks (4.21, 1.49, 27.13 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.3-3.6 3325=93, 3324/1.8=75...(28) HB THR 102 - HG13 ILE 101 far 0 83 0 - 6.4-8.2 HA THR 102 - HG13 ILE 101 far 0 100 0 - 6.5-7.2 HA LYS 93 - HG13 ILE 101 far 0 97 0 - 7.6-12.1 Violated in 4 structures by 0.02 A. Peak 3354 from aliabs.peaks (1.90, 1.49, 27.13 ppm; 3.18 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 - HG13 ILE 101 far 0 99 0 - 4.1-8.9 HB2 GLN 62 - HG13 ILE 101 far 0 99 0 - 7.2-11.2 HB3 LYS 93 - HG13 ILE 101 far 0 95 0 - 9.1-13.7 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 9.4-12.8 HB3 GLN 111 - HG13 ILE 101 far 0 99 0 - 9.6-12.8 HG3 PRO 12 - HG13 ILE 101 far 0 85 0 - 9.9-25.6 Violated in 0 structures by 0.00 A. Peak 3355 from aliabs.peaks (0.89, 1.49, 27.13 ppm; 3.02 A): 3 out of 6 assignments used, quality = 1.00: * QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.9-3.2 3341=100, 3340/1.8=54...(32) QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 + HG13 ILE 101 OK 22 100 25 89 3.0-6.8 10132/3.0=33, ~10179=25...(18) HB2 LEU 64 - HG13 ILE 101 far 0 65 0 - 7.4-10.7 QD1 LEU 64 - HG13 ILE 101 far 0 73 0 - 7.9-10.0 QG2 ILE 56 - HG13 ILE 101 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3356 from aliabs.peaks (1.23, 1.49, 27.13 ppm; 2.65 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 - HG13 ILE 101 far 0 90 0 - 5.2-8.0 HG3 LYS 61 - HG13 ILE 101 far 0 57 0 - 5.6-10.0 HG2 LYS 61 - HG13 ILE 101 far 0 76 0 - 6.7-11.4 HG13 ILE 58 - HG13 ILE 101 far 0 92 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 3357 from aliabs.peaks (1.49, 1.49, 27.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HG13 ILE 101 OK 100 100 - 100 Peak 3358 from aliabs.peaks (0.89, 1.49, 27.13 ppm; 3.05 A): 3 out of 6 assignments used, quality = 1.00: * QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.9-3.2 3341=100, 3340/1.8=55...(32) QD1 LEU 97 + HG13 ILE 101 OK 22 100 25 89 3.0-6.8 10132/3.0=33, ~10179=26...(18) HB2 LEU 64 - HG13 ILE 101 far 0 71 0 - 7.4-10.7 QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 7.9-10.0 QG2 ILE 56 - HG13 ILE 101 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3361 from aliabs.peaks (4.21, 0.89, 13.44 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 1.9-3.9 3324/2.1=62, 3353/2.1=59...(37) HB THR 102 - QD1 ILE 101 far 0 83 0 - 4.3-6.9 HA LYS 93 - QD1 ILE 101 far 0 97 0 - 5.2-10.3 HA THR 102 - QD1 ILE 101 far 0 100 0 - 5.5-6.8 HA TRP 88 - QD1 ILE 101 far 0 68 0 - 7.8-12.1 Violated in 14 structures by 0.34 A. Peak 3362 from aliabs.peaks (1.90, 0.89, 13.44 ppm; 2.97 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.0-3.2 3.2=78, 3.0/3361=42...(44) HB2 MET 59 - QD1 ILE 101 poor 20 99 20 - 3.5-6.5 HB2 GLN 62 - QD1 ILE 101 far 0 99 0 - 6.0-9.5 HB3 LYS 93 - QD1 ILE 101 far 0 95 0 - 6.4-11.4 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 7.0-10.9 HB3 GLN 111 - QD1 ILE 101 far 0 99 0 - 7.3-11.0 HB2 ARG 89 - QD1 ILE 101 far 0 60 0 - 8.0-12.2 HG3 PRO 12 - QD1 ILE 101 far 0 85 0 - 8.6-22.9 QE MET 68 - QD1 ILE 101 far 0 97 0 - 9.5-13.0 Violated in 4 structures by 0.04 A. Peak 3363 from aliabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Reference assignment not found: QG2 ILE 101 - QD1 ILE 101 Peak 3364 from aliabs.peaks (1.23, 0.89, 13.44 ppm; 2.71 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 107 - QD1 ILE 101 far 5 90 5 - 3.3-6.7 HG3 LYS 61 - QD1 ILE 101 far 0 57 0 - 4.4-8.4 HG2 LYS 61 - QD1 ILE 101 far 0 76 0 - 5.0-9.4 HG12 ILE 58 - QD1 ILE 101 far 0 98 0 - 8.4-12.3 HG13 ILE 58 - QD1 ILE 101 far 0 92 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3365 from aliabs.peaks (1.49, 0.89, 13.44 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 57 - QD1 ILE 101 far 0 65 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 3366 from aliabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Peak 3369 from aliabs.peaks (4.21, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 102 + HA THR 102 OK 100 100 - 100 Peak 3370 from aliabs.peaks (4.23, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HA THR 102 + HA THR 102 OK 87 87 - 100 Reference assignment not found: HB THR 102 - HA THR 102 Peak 3371 from aliabs.peaks (1.27, 4.21, 63.05 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.82: * QG2 THR 102 + HA THR 102 OK 82 100 100 82 2.2-2.5 3.2=70, 10187/10186=19...(5) QB ALA 104 - HA THR 102 far 0 68 0 - 4.3-5.8 QG2 THR 99 - HA THR 102 far 0 100 0 - 7.5-8.9 HG3 LYS 61 - HA THR 102 far 0 99 0 - 8.5-14.7 HG2 LYS 61 - HA THR 102 far 0 93 0 - 8.7-15.2 HB3 LEU 97 - HA THR 102 far 0 100 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3374 from aliabs.peaks (4.21, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HB THR 102 + HB THR 102 OK 87 87 - 100 Reference assignment not found: HA THR 102 - HB THR 102 Peak 3375 from aliabs.peaks (4.23, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 102 + HB THR 102 OK 100 100 - 100 Peak 3376 from aliabs.peaks (1.27, 4.23, 69.08 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 102 + HB THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 102 far 0 68 0 - 6.0-6.4 HG2 LYS 61 - HB THR 102 far 0 93 0 - 6.6-14.4 HG3 LYS 61 - HB THR 102 far 0 99 0 - 6.9-15.6 QG2 THR 99 - HB THR 102 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3379 from aliabs.peaks (4.21, 1.27, 22.25 ppm; 5.98 A): 3 out of 3 assignments used, quality = 1.00: * HA THR 102 + QG2 THR 102 OK 100 100 100 100 2.2-2.5 3.2=100 HA ILE 101 + QG2 THR 102 OK 100 100 100 100 5.3-5.5 3.2/9191=94, ~9190=65...(9) HB THR 102 + QG2 THR 102 OK 87 87 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3380 from aliabs.peaks (4.23, 1.27, 22.25 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 102 + QG2 THR 102 OK 87 87 100 100 2.2-2.5 3.2=100 HA ILE 101 - QG2 THR 102 far 0 83 0 - 5.3-5.5 HB THR 92 - QG2 THR 102 far 0 87 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3381 from aliabs.peaks (1.27, 1.27, 22.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 102 + QG2 THR 102 OK 100 100 - 100 Peak 3384 from aliabs.peaks (4.47, 4.47, 57.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 103 + HA SER 103 OK 100 100 - 100 HA ASP 41 + HA ASP 41 OK 81 81 - 100 Peak 3385 from aliabs.peaks (4.01, 4.47, 57.87 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 103 + HA SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 107 - HA SER 103 far 0 90 0 - 5.2-6.5 HA GLU 37 - HA ASP 41 far 0 71 0 - 5.5-6.0 HB3 SER 100 - HA SER 103 far 0 100 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3386 from aliabs.peaks (3.96, 4.47, 57.87 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 106 - HA SER 103 far 0 99 0 - 5.1-6.4 HA3 GLY 143 - HA SER 103 far 0 100 0 - 8.0-13.5 HA ALA 60 - HA SER 103 far 0 100 0 - 9.1-12.8 HA LYS 86 - HA SER 103 far 0 92 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3389 from aliabs.peaks (4.47, 4.01, 62.40 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 103 + HB2 SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 137 - HB3 SER 138 far 0 50 0 - 5.6-5.6 HA ASP 137 - HB2 SER 138 far 0 48 0 - 6.1-6.5 HA SER 103 - HB3 SER 100 far 0 76 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3390 from aliabs.peaks (4.01, 4.01, 62.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HB2 SER 103 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 76 76 - 100 HA VAL 63 + HA VAL 63 OK 63 63 - 100 HB3 SER 138 + HB3 SER 138 OK 43 43 - 100 HB2 SER 138 + HB2 SER 138 OK 39 39 - 100 Peak 3391 from aliabs.peaks (3.96, 4.01, 62.40 ppm; 2.50 A): 1 out of 10 assignments used, quality = 1.00: * HB3 SER 103 + HB2 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HB2 SER 103 far 0 99 0 - 4.6-5.5 HA ALA 60 - HB3 SER 100 far 0 75 0 - 5.2-11.3 HA LYS 86 - HB2 SER 138 far 0 39 0 - 7.9-9.4 HA3 GLY 143 - HB2 SER 103 far 0 100 0 - 8.2-14.7 HA ALA 60 - HA VAL 63 far 0 66 0 - 8.2-8.8 HA ALA 60 - HB2 SER 103 far 0 100 0 - 8.4-12.9 HA LYS 86 - HB3 SER 138 far 0 42 0 - 8.5-9.8 HA LEU 29 - HA VAL 63 far 0 54 0 - 9.7-11.3 HA3 GLY 143 - HB2 SER 138 far 0 48 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3394 from aliabs.peaks (4.47, 3.96, 62.40 ppm; 2.80 A): 1 out of 1 assignment used, quality = 0.84: * HA SER 103 + HB3 SER 103 OK 84 100 100 84 2.2-3.0 3.0=80, 10149/10146=11...(4) Violated in 4 structures by 0.02 A. Peak 3395 from aliabs.peaks (4.01, 3.96, 62.40 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 103 + HB3 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB3 SER 103 far 0 90 0 - 5.1-6.9 Violated in 0 structures by 0.00 A. Peak 3396 from aliabs.peaks (3.96, 3.96, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 103 + HB3 SER 103 OK 100 100 - 100 Peak 3399 from aliabs.peaks (3.85, 3.85, 54.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HA ALA 104 OK 100 100 - 100 HA MET 68 + HA MET 68 OK 58 58 - 100 Peak 3400 from aliabs.peaks (1.29, 3.85, 54.97 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 104 + HA ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 102 - HA ALA 104 far 0 68 0 - 6.0-7.4 QG2 THR 99 - HA ALA 104 far 0 65 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 3403 from aliabs.peaks (4.03, 3.85, 54.97 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 107 + HA ALA 104 OK 100 100 100 100 2.4-3.3 3453=100, 9203/2.1=68...(14) HB2 SER 103 - HA ALA 104 far 5 90 5 - 4.6-5.7 HA LEU 69 - HA MET 68 far 0 49 0 - 4.8-4.9 HB3 SER 100 - HA ALA 104 far 0 90 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 3405 from aliabs.peaks (3.85, 1.29, 18.45 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 100 - QB ALA 104 far 0 93 0 - 5.2-8.0 Violated in 0 structures by 0.00 A. Peak 3406 from aliabs.peaks (1.29, 1.29, 18.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 104 + QB ALA 104 OK 100 100 - 100 Peak 3409 from aliabs.peaks (3.10, 3.10, 54.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 105 + HA ALA 105 OK 100 100 - 100 Peak 3410 from aliabs.peaks (1.13, 3.10, 54.99 ppm; 2.99 A): 2 out of 2 assignments used, quality = 1.00: * QB ALA 105 + HA ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 + HA ALA 105 OK 24 71 55 62 2.7-4.1 9011=25, 9197/9198=17...(7) Violated in 0 structures by 0.00 A. Peak 3413 from aliabs.peaks (0.93, 3.10, 54.99 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 108 + HA ALA 105 OK 100 100 100 100 2.5-5.0 1.8/3414=97...(15) QG2 ILE 91 + HA ALA 105 OK 34 89 50 77 5.7-7.3 8970/9263=31...(5) HB2 LEU 64 - HA ALA 105 far 0 97 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3414 from aliabs.peaks (1.19, 3.10, 54.99 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 108 + HA ALA 105 OK 100 100 100 100 2.8-5.4 10398=76, 3.2/9263=73...(15) QG2 THR 107 - HA ALA 105 far 0 76 0 - 5.7-6.4 QD1 LEU 69 - HA ALA 105 far 0 96 0 - 5.9-6.6 HB2 LEU 72 - HA ALA 105 far 0 97 0 - 9.2-10.8 Violated in 3 structures by 0.10 A. Peak 3416 from aliabs.peaks (3.10, 1.13, 17.85 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 105 + QB ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PHE 106 - QB ALA 105 far 0 87 0 - 4.1-5.0 HD2 ARG 109 - QB ALA 105 far 0 99 0 - 4.9-7.9 HD3 ARG 145 - QB ALA 105 far 0 96 0 - 8.8-20.8 HA VAL 80 - QB ALA 105 far 0 65 0 - 8.9-10.6 HD2 ARG 145 - QB ALA 105 far 0 97 0 - 9.0-20.9 Violated in 0 structures by 0.00 A. Peak 3417 from aliabs.peaks (1.13, 1.13, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + QB ALA 105 OK 100 100 - 100 Peak 3420 from aliabs.peaks (3.95, 3.95, 60.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 106 + HA PHE 106 OK 100 100 - 100 Peak 3421 from aliabs.peaks (2.95, 3.95, 60.28 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HA PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3422 from aliabs.peaks (3.12, 3.95, 60.28 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 - HA PHE 106 poor 19 97 20 - 2.5-6.1 HA ALA 105 - HA PHE 106 far 0 87 0 - 4.7-4.8 HD3 ARG 145 - HA PHE 106 far 0 99 0 - 8.7-23.5 HD2 ARG 145 - HA PHE 106 far 0 99 0 - 9.6-23.6 HA VAL 80 - HA PHE 106 far 0 98 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3423 from aliabs.peaks (7.13, 3.95, 60.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + HA PHE 106 OK 100 100 100 100 2.7-3.3 3.7=100 HZ PHE 106 - HA PHE 106 far 0 100 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 3428 from aliabs.peaks (1.39, 3.95, 60.28 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 109 + HA PHE 106 OK 100 100 100 100 2.7-5.0 1.8/3539=94...(13) HG2 LYS 86 - HA PHE 106 far 0 100 0 - 7.9-11.3 HB VAL 82 - HA PHE 106 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 3429 from aliabs.peaks (1.72, 3.95, 60.28 ppm; 5.12 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HA PHE 106 OK 100 100 100 100 2.6-4.3 3539=100, 1.8/3428=77...(16) HG3 ARG 140 - HA PHE 106 far 0 87 0 - 6.1-9.5 HD2 LYS 86 - HA PHE 106 far 0 81 0 - 7.7-12.1 HB3 ARG 144 - HA PHE 106 far 0 99 0 - 7.9-18.6 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3431 from aliabs.peaks (3.95, 2.95, 38.76 ppm; 3.59 A): 2 out of 7 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 103 + HB2 PHE 106 OK 98 99 100 99 2.8-4.3 10145/1.8=56, 10146=53...(12) HA LEU 29 - HB3 PHE 67 far 0 73 0 - 5.0-8.5 HA LEU 29 - HB3 TYR 27 far 0 63 0 - 7.3-8.0 HA3 GLY 143 - HB2 PHE 106 far 0 99 0 - 8.1-13.5 HA LYS 86 - HB2 PHE 106 far 0 99 0 - 8.4-10.7 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3432 from aliabs.peaks (2.95, 2.95, 38.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 106 + HB2 PHE 106 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 53 53 - 100 Peak 3433 from aliabs.peaks (3.12, 2.95, 38.76 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 5.3-8.6 HA ALA 105 - HB2 PHE 106 far 0 87 0 - 5.6-5.7 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 5.9-8.1 HD3 ARG 145 - HB2 PHE 106 far 0 99 0 - 5.9-22.5 HD2 ARG 145 - HB2 PHE 106 far 0 99 0 - 6.6-22.8 Violated in 0 structures by 0.00 A. Peak 3434 from aliabs.peaks (7.13, 2.95, 38.76 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.3-2.5 2.5=100 H MET 68 + HB3 PHE 67 OK 37 41 100 91 2.3-3.7 4.4=59, 3.6/6655=50...(6) HZ PHE 106 - HB2 PHE 106 far 0 100 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 3439 from aliabs.peaks (3.95, 3.12, 38.76 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 73 99 75 99 2.5-5.0 10145=59, 1.8/10147=50...(13) HA3 GLY 143 - HB3 PHE 106 far 0 99 0 - 7.3-12.5 HA LYS 86 - HB3 PHE 106 far 0 99 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 3440 from aliabs.peaks (2.95, 3.12, 38.76 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HB3 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3441 from aliabs.peaks (3.12, 3.12, 38.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 106 + HB3 PHE 106 OK 100 100 - 100 Peak 3442 from aliabs.peaks (7.13, 3.12, 38.76 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-2.6 2.5=100 HZ PHE 106 - HB3 PHE 106 far 0 100 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 3447 from aliabs.peaks (3.71, 3.71, 66.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 107 + HA THR 107 OK 100 100 - 100 Peak 3448 from aliabs.peaks (4.03, 3.71, 66.06 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 107 + HA THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 103 + HA THR 107 OK 67 90 80 93 3.9-5.9 10352=83, 10217/10214=32...(5) Violated in 0 structures by 0.00 A. Peak 3449 from aliabs.peaks (1.22, 3.71, 66.06 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 107 + HA THR 107 OK 100 100 100 100 2.3-2.6 3.2=100 HB3 LEU 108 - HA THR 107 far 0 76 0 - 5.8-6.6 HG12 ILE 101 - HA THR 107 far 0 90 0 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 3452 from aliabs.peaks (4.11, 3.71, 66.06 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 3.1-4.0 3593=100, 2.1/10240=73...(8) Violated in 2 structures by 0.00 A. Peak 3453 from aliabs.peaks (3.85, 4.03, 68.28 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HB THR 107 OK 100 100 100 100 2.4-3.3 3403=100, 2.1/9203=62...(14) HA THR 110 - HB THR 107 far 0 60 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 3455 from aliabs.peaks (3.71, 4.03, 68.28 ppm; 3.85 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + HB THR 107 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 108 + HB THR 107 OK 72 76 100 95 4.2-4.5 2.8/3458=56, 3460/2.1=36...(10) Violated in 0 structures by 0.00 A. Peak 3456 from aliabs.peaks (4.03, 4.03, 68.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 107 + HB THR 107 OK 100 100 - 100 Peak 3457 from aliabs.peaks (1.22, 4.03, 68.28 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 107 + HB THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 101 - HB THR 107 far 0 90 0 - 4.5-7.5 HB3 LEU 108 - HB THR 107 far 0 76 0 - 4.9-5.9 Violated in 0 structures by 0.00 A. Peak 3460 from aliabs.peaks (3.71, 1.22, 21.95 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + QG2 THR 107 OK 100 100 100 100 2.3-2.6 3.2=100 HA LEU 108 + QG2 THR 107 OK 71 76 100 93 2.9-3.6 2.8/7270=35...(16) HA ILE 91 - QG2 THR 107 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3461 from aliabs.peaks (4.03, 1.22, 21.95 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 107 + QG2 THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 103 - QG2 THR 107 far 0 90 0 - 4.7-6.5 HA VAL 63 - QG2 THR 107 far 0 99 0 - 6.4-8.2 HA LEU 69 - QG2 THR 107 far 0 83 0 - 8.2-9.5 HA LYS 114 - QG2 THR 107 far 0 63 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 3462 from aliabs.peaks (1.22, 1.22, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 107 + QG2 THR 107 OK 100 100 - 100 Peak 3465 from aliabs.peaks (3.73, 3.73, 57.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 108 + HA LEU 108 OK 100 100 - 100 Peak 3466 from aliabs.peaks (0.93, 3.73, 57.74 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 64 - HA LEU 108 far 0 97 0 - 5.2-6.3 QG2 ILE 91 - HA LEU 108 far 0 89 0 - 5.4-6.5 QG2 VAL 63 - HA LEU 108 far 0 68 0 - 8.4-9.3 QG1 VAL 53 - HA LEU 108 far 0 99 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3467 from aliabs.peaks (1.19, 3.73, 57.74 ppm; 4.16 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 94 96 100 98 3.2-4.8 2.1/10224=66...(15) QG2 THR 107 + HA LEU 108 OK 75 76 100 99 2.9-3.6 7270/2.8=45...(18) QD1 LEU 26 - HA LEU 108 far 0 100 0 - 8.5-10.9 HB2 LEU 72 - HA LEU 108 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3468 from aliabs.peaks (1.61, 3.73, 57.74 ppm; 5.26 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HA LEU 108 OK 100 100 100 100 2.5-3.2 3.7=100 HB3 LEU 64 + HA LEU 108 OK 42 81 55 95 5.6-6.5 3.1/8369=77...(7) HG3 ARG 109 - HA LEU 108 far 3 60 5 - 5.1-7.9 HB2 LEU 97 - HA LEU 108 far 0 100 0 - 6.7-9.9 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 9.2-11.0 HB2 LEU 66 - HA LEU 108 far 0 68 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3469 from aliabs.peaks (0.76, 3.73, 57.74 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.0-3.2 3502=100, 3501/2.8=61...(21) QD1 LEU 108 + HA LEU 108 OK 99 99 100 100 3.8-4.0 3.8=100 QG2 VAL 73 - HA LEU 108 far 0 93 0 - 5.6-6.5 QD1 LEU 72 - HA LEU 108 far 0 97 0 - 8.4-11.7 QD1 ILE 136 - HA LEU 108 far 0 89 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3470 from aliabs.peaks (0.76, 3.73, 57.74 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HA LEU 108 OK 100 100 100 100 3.8-4.0 3.8=100 QD2 LEU 108 + HA LEU 108 OK 99 99 100 100 2.0-3.2 3502=99, 3501/2.8=61...(21) QG2 VAL 73 - HA LEU 108 far 0 99 0 - 5.6-6.5 QD1 LEU 72 - HA LEU 108 far 0 100 0 - 8.4-11.7 QD1 ILE 136 - HA LEU 108 far 0 97 0 - 8.7-10.3 QD2 LEU 72 - HA LEU 108 far 0 68 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 3473 from aliabs.peaks (1.99, 3.73, 57.74 ppm; 5.81 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HA LEU 108 OK 100 100 100 100 1.9-4.8 3616=100, 1.8/3474=99...(13) QE MET 59 + HA LEU 108 OK 93 93 100 100 2.2-4.7 10170/3502=82...(15) QE MET 113 - HA LEU 108 far 10 97 10 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 3474 from aliabs.peaks (1.90, 3.73, 57.74 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HA LEU 108 OK 100 100 100 100 2.0-3.1 1.8/3616=100...(14) HB3 LEU 69 + HA LEU 108 OK 99 99 100 100 6.1-7.0 3.2/10224=99...(13) HB2 MET 59 + HA LEU 108 OK 59 93 95 67 5.4-7.8 4.2/10403=47...(4) HB ILE 101 - HA LEU 108 far 0 99 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 3477 from aliabs.peaks (3.73, 0.93, 41.53 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 107 - HB2 LEU 108 far 0 76 0 - 5.7-6.6 HA ILE 91 - HB2 LEU 108 far 0 78 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 3478 from aliabs.peaks (0.93, 0.93, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 108 + HB2 LEU 108 OK 100 100 - 100 Peak 3479 from aliabs.peaks (1.19, 0.93, 41.53 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB2 LEU 108 OK 87 96 95 96 2.0-4.9 9894=36, 3504/3.2=27...(21) QG2 THR 107 - HB2 LEU 108 far 0 76 0 - 4.5-5.4 HB2 LEU 72 - HB2 LEU 108 far 0 97 0 - 7.5-9.7 QD1 LEU 26 - HB2 LEU 108 far 0 100 0 - 9.2-12.4 HG2 LYS 76 - HB2 LEU 108 far 0 68 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3480 from aliabs.peaks (1.61, 0.93, 41.53 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 ARG 109 - HB2 LEU 108 far 3 60 5 - 5.1-7.7 HB2 LEU 97 - HB2 LEU 108 far 0 100 0 - 6.7-9.5 HB3 LEU 64 - HB2 LEU 108 far 0 81 0 - 6.9-8.7 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 7.9-10.1 HB2 LEU 87 - HB2 LEU 108 far 0 95 0 - 8.7-12.0 HB2 LEU 66 - HB2 LEU 108 far 0 68 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3481 from aliabs.peaks (0.76, 0.93, 41.53 ppm; 4.26 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.9-3.0 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 99 99 100 100 1.9-2.9 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 65 93 90 77 4.0-5.7 8555/10547=33...(9) QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 6.7-10.3 QD1 ILE 136 - HB2 LEU 108 far 0 89 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 3482 from aliabs.peaks (0.76, 0.93, 41.53 ppm; 4.26 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.9-2.9 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 99 99 100 100 1.9-3.0 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 71 99 90 80 4.0-5.7 8555/10547=36...(9) QD1 LEU 72 - HB2 LEU 108 far 0 100 0 - 6.7-10.3 QD2 LEU 72 - HB2 LEU 108 far 0 68 0 - 7.6-9.8 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 3486 from aliabs.peaks (3.73, 1.19, 41.53 ppm; 6.10 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 107 + HB3 LEU 108 OK 76 76 100 100 5.8-6.6 ~9248=55, ~9239=54...(24) HA ILE 91 - HB3 LEU 108 far 8 78 10 - 6.7-8.3 HA ILE 136 - HB3 LEU 108 far 0 65 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3487 from aliabs.peaks (0.93, 1.19, 41.53 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 91 + HB3 LEU 108 OK 64 89 75 96 3.8-5.7 ~9944=34, ~9911=34...(20) HB2 LEU 64 - HB3 LEU 108 far 0 97 0 - 5.9-8.2 QG2 VAL 63 - HB3 LEU 108 far 0 68 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3488 from aliabs.peaks (1.19, 1.19, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 108 + HB3 LEU 108 OK 100 100 - 100 Peak 3489 from aliabs.peaks (1.61, 1.19, 41.53 ppm; 4.36 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 ARG 109 - HB3 LEU 108 far 3 60 5 - 3.8-7.7 HB2 LEU 97 - HB3 LEU 108 far 0 100 0 - 6.6-9.6 HB3 LEU 64 - HB3 LEU 108 far 0 81 0 - 6.9-9.2 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 8.3-9.9 HB2 LEU 87 - HB3 LEU 108 far 0 95 0 - 8.4-11.9 HB2 LEU 66 - HB3 LEU 108 far 0 68 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3490 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 99 99 100 100 1.9-3.0 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 40 93 70 62 4.5-5.6 3482/1.8=20...(7) QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 7.6-10.7 QD1 ILE 136 - HB3 LEU 108 far 0 89 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 3491 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.9-3.0 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 99 99 100 100 2.0-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 43 99 70 63 4.5-5.6 8555/10551=21...(7) QD1 LEU 72 - HB3 LEU 108 far 0 100 0 - 7.6-10.7 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 7.7-10.7 QD2 LEU 72 - HB3 LEU 108 far 0 68 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 3494 from aliabs.peaks (3.73, 1.61, 26.57 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.5-3.2 3.7=100 HA THR 107 + HG LEU 108 OK 64 76 85 99 5.0-5.7 3.0/9248=54, 3.0/9239=51...(17) QA GLY 2 - HG3 ARG 49 far 0 82 0 - 7.6-51.0 HA ILE 91 - HG LEU 108 far 0 78 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3495 from aliabs.peaks (0.93, 1.61, 26.57 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 64 - HG LEU 108 far 0 97 0 - 5.0-6.4 QG2 ILE 91 - HG LEU 108 far 0 89 0 - 5.2-6.3 QG2 VAL 63 - HG LEU 108 far 0 68 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3496 from aliabs.peaks (1.19, 1.61, 26.57 ppm; 4.10 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.4-2.9 3.0=100 QD1 LEU 69 + HG LEU 108 OK 92 96 100 97 3.8-4.8 3504/2.1=39, ~8477=35...(15) QG2 THR 107 + HG LEU 108 OK 75 76 100 98 3.0-3.8 2.1/9248=47, 9252=36...(16) HB2 LEU 72 - HG LEU 108 far 0 97 0 - 9.1-10.8 QD1 LEU 26 - HG LEU 108 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3497 from aliabs.peaks (1.61, 1.61, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 108 + HG LEU 108 OK 100 100 - 100 HG3 ARG 49 + HG3 ARG 49 OK 90 90 - 100 Peak 3498 from aliabs.peaks (0.76, 1.61, 26.57 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 108 + HG LEU 108 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 93 0 - 6.3-7.0 QD1 LEU 72 - HG LEU 108 far 0 97 0 - 7.7-11.2 QD1 ILE 136 - HG LEU 108 far 0 89 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3499 from aliabs.peaks (0.76, 1.61, 26.57 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 + HG LEU 108 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 far 0 99 0 - 6.3-7.0 QD1 LEU 72 - HG LEU 108 far 0 100 0 - 7.7-11.2 QD2 LEU 72 - HG LEU 108 far 0 68 0 - 8.7-10.0 QD1 ILE 136 - HG LEU 108 far 0 97 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3502 from aliabs.peaks (3.73, 0.76, 23.80 ppm; 3.06 A): 1 out of 8 assignments used, quality = 0.98: * HA LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.0-3.2 4.0=45, 2.8/3501=37...(21) HA ILE 91 - QG2 VAL 73 far 0 56 0 - 4.3-4.7 HA ILE 91 - QD2 LEU 108 far 0 78 0 - 4.7-6.8 HA THR 107 - QD2 LEU 108 far 0 76 0 - 5.3-6.6 HA LEU 108 - QG2 VAL 73 far 0 81 0 - 5.6-6.5 HB THR 74 - QG2 VAL 73 far 0 60 0 - 6.7-6.8 HA THR 107 - QG2 VAL 73 far 0 54 0 - 9.2-10.0 HA ILE 136 - QG2 VAL 73 far 0 46 0 - 9.6-10.5 Violated in 3 structures by 0.01 A. Peak 3503 from aliabs.peaks (0.93, 0.76, 23.80 ppm; 2.73 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 108 + QD2 LEU 108 OK 99 100 100 99 1.9-3.0 3.2=64, 3511/2.1=60...(24) QG2 ILE 91 + QG2 VAL 73 OK 65 65 100 99 1.8-2.1 8970=49, 2989/8593=30...(33) QG2 ILE 91 + QD2 LEU 108 OK 61 89 75 91 2.8-4.3 8970=33, ~9944=20...(22) HB2 LEU 64 - QD2 LEU 108 far 10 97 10 - 2.8-4.6 HB2 LEU 108 - QG2 VAL 73 far 0 81 0 - 4.0-5.7 QG2 VAL 63 - QD2 LEU 108 far 0 68 0 - 6.2-7.7 QG2 VAL 80 - QG2 VAL 73 far 0 54 0 - 6.8-7.2 QD2 LEU 29 - QD2 LEU 108 far 0 100 0 - 7.3-9.3 QG1 VAL 63 - QD2 LEU 108 far 0 100 0 - 7.7-8.9 HB2 LEU 64 - QG2 VAL 73 far 0 75 0 - 7.8-8.8 QD2 LEU 29 - QG2 VAL 73 far 0 79 0 - 8.8-11.2 QG1 VAL 53 - QD2 LEU 108 far 0 99 0 - 9.1-11.0 QG2 VAL 63 - QG2 VAL 73 far 0 48 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3504 from aliabs.peaks (1.19, 0.76, 23.80 ppm; 2.82 A): 3 out of 14 assignments used, quality = 1.00: * HB3 LEU 108 + QD2 LEU 108 OK 99 100 100 99 2.0-3.2 3.2=71, 1.8/3503=45...(23) QD1 LEU 69 + QD2 LEU 108 OK 86 96 100 90 1.7-2.4 8473=39, 2.1/8477=31...(20) QD1 LEU 69 + QG2 VAL 73 OK 71 73 100 98 2.8-3.4 8473=40, 2.1/8597=30...(28) QG2 THR 107 - QD2 LEU 108 poor 18 76 30 80 2.5-4.2 4.4/3501=19, 9246=16...(17) HB2 LEU 72 - QG2 VAL 73 far 0 75 0 - 3.8-4.4 HB3 LEU 108 - QG2 VAL 73 far 0 81 0 - 4.5-5.6 HG2 LYS 76 - QG2 VAL 73 far 0 48 0 - 4.5-6.8 HB2 LEU 72 - QD2 LEU 108 far 0 97 0 - 5.8-7.9 QD1 LEU 26 - QD2 LEU 108 far 0 100 0 - 6.5-8.9 QG2 THR 107 - QG2 VAL 73 far 0 54 0 - 7.4-8.2 HG2 LYS 76 - QD2 LEU 108 far 0 68 0 - 7.9-10.9 QD1 LEU 26 - QG2 VAL 73 far 0 79 0 - 8.6-9.8 HG12 ILE 56 - QD2 LEU 108 far 0 100 0 - 9.3-12.3 HG13 ILE 56 - QD2 LEU 108 far 0 99 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3505 from aliabs.peaks (1.61, 0.76, 23.80 ppm; 3.06 A): 3 out of 15 assignments used, quality = 1.00: * HG LEU 108 + QD2 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 79 + QG2 VAL 73 OK 22 73 35 88 3.4-5.4 ~8591=26, ~8715=20...(17) HB2 LEU 97 + QD2 LEU 108 OK 21 100 50 43 3.1-5.8 10128/9028=18...(6) HB3 LEU 64 - QD2 LEU 108 far 4 81 5 - 3.7-5.9 HB2 LEU 87 - QG2 VAL 73 far 0 72 0 - 4.7-8.4 HG3 ARG 109 - QG2 VAL 73 far 0 42 0 - 5.7-7.7 HG3 ARG 109 - QD2 LEU 108 far 0 60 0 - 6.1-8.3 HG LEU 108 - QG2 VAL 73 far 0 81 0 - 6.3-7.0 HB2 LEU 66 - QD2 LEU 108 far 0 68 0 - 7.4-8.9 HB2 LEU 87 - QD2 LEU 108 far 0 95 0 - 7.8-12.0 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 8.2-10.0 HG3 ARG 124 - QG2 VAL 73 far 0 52 0 - 8.4-10.5 HB2 LEU 66 - QG2 VAL 73 far 0 48 0 - 8.5-8.9 HB2 LEU 97 - QG2 VAL 73 far 0 80 0 - 8.6-11.0 HB3 LEU 64 - QG2 VAL 73 far 0 58 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3506 from aliabs.peaks (0.76, 0.76, 23.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 108 + QD2 LEU 108 OK 100 100 - 100 QG2 VAL 73 + QG2 VAL 73 OK 70 70 - 100 Peak 3507 from aliabs.peaks (0.76, 0.76, 23.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 108 + QD2 LEU 108 OK 99 99 - 100 QG2 VAL 73 + QG2 VAL 73 OK 77 77 - 100 Reference assignment not found: QD1 LEU 108 - QD2 LEU 108 Peak 3510 from aliabs.peaks (3.73, 0.76, 26.39 ppm; 3.37 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 108 + QD1 LEU 108 OK 100 100 100 100 3.8-4.0 3502/2.1=77, 3.8=70...(20) HA ILE 91 + QD1 LEU 72 OK 72 75 100 96 2.0-4.1 8962=40, 2987/8541=37...(23) HA ILE 91 - QD1 LEU 108 far 0 78 0 - 4.6-6.0 HA THR 107 - QD1 LEU 108 far 0 76 0 - 5.2-6.7 HB THR 74 - QD1 LEU 72 far 0 79 0 - 7.6-9.7 HA LEU 108 - QD1 LEU 72 far 0 98 0 - 8.4-11.7 HA ILE 136 - QD1 LEU 108 far 0 65 0 - 9.0-11.4 Violated in 5 structures by 0.02 A. Peak 3511 from aliabs.peaks (0.93, 0.76, 26.39 ppm; 2.79 A): 2 out of 12 assignments used, quality = 0.99: * HB2 LEU 108 + QD1 LEU 108 OK 99 100 100 99 1.9-2.9 3.2=68, 3503/2.1=40...(26) QG2 ILE 91 + QD1 LEU 108 OK 29 89 35 93 2.9-4.6 2.1/9944=34...(20) QG2 ILE 91 - QD1 LEU 72 far 4 85 5 - 2.4-4.3 HB2 LEU 64 - QD1 LEU 108 far 0 97 0 - 4.7-7.0 HB2 LEU 108 - QD1 LEU 72 far 0 98 0 - 6.7-10.3 QD2 LEU 29 - QD1 LEU 72 far 0 98 0 - 7.5-11.5 QG2 VAL 63 - QD1 LEU 108 far 0 68 0 - 7.8-9.8 HB2 LEU 64 - QD1 LEU 72 far 0 94 0 - 8.9-11.8 QD2 LEU 29 - QD1 LEU 108 far 0 100 0 - 9.2-11.5 QG1 VAL 63 - QD1 LEU 108 far 0 100 0 - 9.2-10.9 QG2 VAL 63 - QD1 LEU 72 far 0 65 0 - 9.2-11.9 QG2 VAL 80 - QD1 LEU 108 far 0 76 0 - 9.8-10.9 Violated in 3 structures by 0.01 A. Peak 3512 from aliabs.peaks (1.19, 0.76, 26.39 ppm; 3.11 A): 4 out of 12 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 100 100 100 100 1.9-3.0 3.2=94, 1.8/3511=81...(24) HB2 LEU 72 + QD1 LEU 72 OK 94 94 100 100 2.4-2.6 3.1=97, 2143/2.1=47...(38) QD1 LEU 69 + QD1 LEU 108 OK 90 96 100 94 2.2-3.9 8473/2.1=29...(22) HG2 LYS 76 + QD1 LEU 72 OK 37 65 80 71 3.1-6.0 6814/8648=21...(14) QD1 LEU 69 - QD1 LEU 72 far 5 92 5 - 3.7-6.1 QG2 THR 107 - QD1 LEU 108 far 0 76 0 - 4.1-4.9 HB2 LEU 72 - QD1 LEU 108 far 0 97 0 - 6.0-7.5 HB3 LEU 108 - QD1 LEU 72 far 0 98 0 - 7.6-10.7 QD1 LEU 26 - QD1 LEU 108 far 0 100 0 - 7.7-11.0 HG2 LYS 76 - QD1 LEU 108 far 0 68 0 - 8.0-10.3 QG2 THR 107 - QD1 LEU 72 far 0 72 0 - 8.6-11.9 QD1 LEU 26 - QD1 LEU 72 far 0 98 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3513 from aliabs.peaks (1.61, 0.76, 26.39 ppm; 3.07 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 - QD1 LEU 108 far 10 100 10 - 3.7-6.5 HG3 ARG 109 - QD1 LEU 108 far 0 60 0 - 4.9-7.4 HB3 LEU 64 - QD1 LEU 108 far 0 81 0 - 5.9-8.3 HB2 LEU 87 - QD1 LEU 72 far 0 91 0 - 6.3-8.7 HB2 LEU 87 - QD1 LEU 108 far 0 95 0 - 6.7-9.7 HB2 LEU 97 - QD1 LEU 72 far 0 98 0 - 7.4-11.6 HG LEU 108 - QD1 LEU 72 far 0 98 0 - 7.7-11.2 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 8.4-10.3 HB2 LEU 66 - QD1 LEU 108 far 0 68 0 - 9.2-11.3 HB2 LEU 79 - QD1 LEU 72 far 0 92 0 - 9.8-11.2 HB2 LEU 66 - QD1 LEU 72 far 0 65 0 - 9.8-11.7 HB3 LEU 64 - QD1 LEU 72 far 0 77 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3514 from aliabs.peaks (0.76, 0.76, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 108 + QD1 LEU 108 OK 99 99 - 100 QD1 LEU 72 + QD1 LEU 72 OK 94 94 - 100 Reference assignment not found: QD2 LEU 108 - QD1 LEU 108 Peak 3515 from aliabs.peaks (0.76, 0.76, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 108 + QD1 LEU 108 OK 100 100 - 100 QD1 LEU 72 + QD1 LEU 72 OK 98 98 - 100 Peak 3518 from aliabs.peaks (3.61, 3.61, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HA ARG 109 OK 100 100 - 100 Peak 3519 from aliabs.peaks (1.39, 3.61, 60.23 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 82 - HA ARG 109 far 0 100 0 - 5.7-6.8 HB2 LEU 69 - HA ARG 109 far 0 99 0 - 7.2-9.4 HG LEU 132 - HA ARG 109 far 0 96 0 - 7.6-9.4 HG LEU 116 - HA ARG 109 far 0 93 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 3520 from aliabs.peaks (1.72, 3.61, 60.23 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 8.9-12.8 HG3 ARG 140 - HA ARG 109 far 0 87 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3521 from aliabs.peaks (1.56, 3.61, 60.23 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.1-3.6 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-3.6 3.9=100 HB3 LEU 79 - HA ARG 109 far 5 95 5 - 4.7-7.8 QB ALA 135 - HA ARG 109 far 0 73 0 - 6.5-7.5 HG3 LYS 76 - HA ARG 109 far 0 60 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3522 from aliabs.peaks (1.58, 3.61, 60.23 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.3-3.6 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.1-3.6 3.9=100 HB3 LEU 79 - HA ARG 109 far 3 60 5 - 4.7-7.8 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 5.6-7.5 HG LEU 108 - HA ARG 109 far 0 60 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 3523 from aliabs.peaks (3.11, 3.61, 60.23 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HA ARG 109 OK 100 100 100 100 3.4-5.0 3568=100, 1.8/3524=85...(14) HA LEU 79 - HA ARG 109 poor 13 65 20 - 5.7-6.7 HA ALA 105 - HA ARG 109 far 10 99 10 - 5.7-7.0 HA VAL 80 - HA ARG 109 far 0 85 0 - 7.3-8.1 HB3 PHE 106 - HA ARG 109 far 0 97 0 - 7.4-8.4 Violated in 2 structures by 0.01 A. Peak 3524 from aliabs.peaks (3.33, 3.61, 60.23 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.8-4.9 1.8/3568=82, 5.2=73...(15) HB2 TRP 88 - HA ARG 109 far 0 97 0 - 6.1-7.6 Violated in 5 structures by 0.02 A. Peak 3526 from aliabs.peaks (9.19, 3.61, 60.23 ppm; 6.64 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA ARG 109 OK 100 100 100 100 3.6-4.6 7354=100, 9298/9271=95...(15) Violated in 0 structures by 0.00 A. Peak 3527 from aliabs.peaks (3.25, 3.61, 60.23 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA ARG 109 OK 100 100 100 100 2.4-4.6 7366/7354=98...(7) Violated in 0 structures by 0.00 A. Peak 3528 from aliabs.peaks (3.41, 3.61, 60.23 ppm; 6.34 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA ARG 109 OK 100 100 100 100 2.3-4.6 7367/7354=93...(9) Violated in 0 structures by 0.00 A. Peak 3529 from aliabs.peaks (3.95, 1.39, 29.64 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 2.7-5.0 3428=100, 3539/1.8=100...(13) HA LYS 86 + HB VAL 82 OK 64 64 100 100 5.8-6.8 10053/2.1=98, ~8871=85...(10) HA LEU 29 + HB2 ARG 35 OK 33 39 95 89 6.4-9.2 10848/3.8=47, ~361=25...(9) HA LYS 86 + HB2 ARG 109 OK 30 99 60 51 6.6-9.0 10011/9992=30...(5) HA TYR 112 - HB2 ARG 109 far 3 63 5 - 7.4-8.6 HB3 SER 103 - HB2 ARG 109 far 0 99 0 - 8.0-10.9 HA PHE 106 - HB VAL 82 far 0 66 0 - 9.1-10.3 HA TYR 112 - HB VAL 82 far 0 34 0 - 9.2-9.9 HA GLU 75 - HB VAL 82 far 0 38 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3531 from aliabs.peaks (3.61, 1.39, 29.64 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 109 + HB VAL 82 OK 40 66 65 94 5.7-6.8 9271/11005=57, ~9974=55...(11) HA2 GLY 31 - HB2 ARG 35 far 2 41 5 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 3532 from aliabs.peaks (1.39, 1.39, 29.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 109 + HB2 ARG 109 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 66 66 - 100 HB2 ARG 35 + HB2 ARG 35 OK 33 33 - 100 Peak 3533 from aliabs.peaks (1.72, 1.39, 29.64 ppm; 3.82 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB VAL 82 far 10 65 15 - 4.6-6.3 HD2 LYS 36 - HB2 ARG 35 far 6 38 15 - 3.9-8.4 HB2 GLU 81 - HB VAL 82 far 0 52 0 - 4.7-6.3 HB2 LYS 85 - HB VAL 82 far 0 66 0 - 6.5-8.4 HB3 ARG 109 - HB VAL 82 far 0 66 0 - 6.6-9.1 HD2 LYS 86 - HB2 ARG 109 far 0 81 0 - 7.0-11.1 HG3 ARG 140 - HB2 ARG 109 far 0 87 0 - 7.0-9.8 HD2 LYS 86 - HB VAL 82 far 0 46 0 - 7.3-9.8 HG3 ARG 89 - HB VAL 82 far 0 66 0 - 8.7-12.3 HG3 ARG 89 - HB2 ARG 109 far 0 100 0 - 9.1-13.9 HB3 LEU 95 - HB2 ARG 35 far 0 30 0 - 9.7-15.0 HB3 GLU 81 - HB2 ARG 109 far 0 100 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3534 from aliabs.peaks (1.56, 1.39, 29.64 ppm; 4.66 A): 3 out of 16 assignments used, quality = 1.00: * HG2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HB3 LEU 79 + HB VAL 82 OK 20 58 35 100 4.4-6.0 3.0/2364=74...(23) HG3 LYS 76 - HB VAL 82 poor 20 33 60 - 5.2-7.8 HG3 LYS 36 - HB2 ARG 35 poor 14 28 50 - 3.8-8.2 HB2 LEU 29 - HB2 ARG 35 poor 7 21 35 - 4.5-8.5 HD3 LYS 85 - HB VAL 82 far 6 59 10 - 5.1-9.1 HG3 ARG 109 - HB VAL 82 far 5 54 10 - 5.4-8.5 QB ALA 135 - HB2 ARG 109 far 4 73 5 - 5.4-7.7 HG2 ARG 109 - HB VAL 82 far 0 66 0 - 5.6-7.8 QB ALA 135 - HB VAL 82 far 0 41 0 - 5.7-6.5 HD2 LYS 76 - HB VAL 82 far 0 51 0 - 5.9-8.7 HD2 LYS 85 - HB VAL 82 far 0 65 0 - 6.1-9.2 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 6.6-10.2 HB2 LEU 66 - HB2 ARG 35 far 0 30 0 - 7.5-9.6 HB2 LEU 126 - HB VAL 82 far 0 64 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 3535 from aliabs.peaks (1.58, 1.39, 29.64 ppm; 4.55 A): 3 out of 15 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HB2 LEU 79 + HB VAL 82 OK 34 52 65 100 4.5-5.8 3.0/2364=71...(19) HG3 LYS 36 - HB2 ARG 35 poor 18 41 45 - 3.8-8.2 HB3 LEU 79 - HB VAL 82 poor 11 33 35 - 4.4-6.0 HD3 LYS 85 - HB VAL 82 far 7 65 10 - 5.1-9.1 HG3 ARG 109 - HB VAL 82 far 3 66 5 - 5.4-8.5 HG2 ARG 109 - HB VAL 82 far 0 54 0 - 5.6-7.8 HG LEU 108 - HB2 ARG 109 far 0 60 0 - 6.0-7.4 HD2 LYS 85 - HB VAL 82 far 0 59 0 - 6.1-9.2 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 6.3-10.1 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 6.6-10.2 HB2 LEU 66 - HB2 ARG 35 far 0 41 0 - 7.5-9.6 HB2 LEU 126 - HB VAL 82 far 0 61 0 - 8.3-11.6 HG LEU 108 - HB VAL 82 far 0 33 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 3536 from aliabs.peaks (3.11, 1.39, 29.64 ppm; 4.69 A): 5 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-4.1 3.6=100 HA ALA 105 + HB2 ARG 109 OK 38 99 65 59 4.4-6.5 7296/7292=32...(8) HA LEU 79 + HB VAL 82 OK 36 36 100 99 2.4-3.3 10006/2.1=56, 2364=52...(14) HA VAL 80 + HB VAL 82 OK 31 49 65 97 5.2-5.7 4.8/2364=51...(11) HB3 PHE 106 + HB2 ARG 109 OK 29 97 30 99 4.8-7.1 3.0/3428=54, ~3539=47...(15) HA LEU 79 - HB2 ARG 109 far 0 65 0 - 5.9-9.2 HA VAL 80 - HB2 ARG 109 far 0 85 0 - 6.2-9.4 HA ALA 105 - HB VAL 82 far 0 63 0 - 7.4-9.3 HD2 ARG 109 - HB VAL 82 far 0 66 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 3537 from aliabs.peaks (3.33, 1.39, 29.64 ppm; 6.80 A): 5 out of 5 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HB2 TRP 88 + HB2 ARG 109 OK 95 97 100 99 5.4-7.4 7297/7292=69...(15) HB2 TRP 88 + HB VAL 82 OK 60 60 100 100 6.3-7.4 ~8826=87, ~8931=86...(17) HB3 PHE 38 + HB2 ARG 35 OK 31 31 100 100 5.0-7.0 592/3.0=72, ~9777=68...(11) HD3 ARG 109 + HB VAL 82 OK 26 66 40 100 6.8-8.9 ~8807=88, ~8807=86...(14) Violated in 0 structures by 0.00 A. Peak 3539 from aliabs.peaks (3.95, 1.72, 29.64 ppm; 5.60 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 2.6-4.3 3429=100, 3428/1.8=88...(15) HA LYS 48 + HB2 ARG 49 OK 32 36 90 99 5.4-6.6 3.6/6464=74, 8187/4.7=73...(19) HA LYS 86 - HB3 ARG 109 far 0 99 0 - 6.6-9.7 HA TYR 112 - HB3 ARG 109 far 0 63 0 - 7.4-8.5 HA LYS 86 - HB3 GLU 81 far 0 62 0 - 7.7-9.6 HA GLU 75 - HB3 GLU 81 far 0 37 0 - 7.9-10.2 HA GLU 75 - HB2 GLU 81 far 0 21 0 - 8.1-10.0 HB3 SER 103 - HB3 ARG 109 far 0 99 0 - 8.2-10.2 HA LYS 86 - HB2 GLU 81 far 0 38 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 3541 from aliabs.peaks (3.61, 1.72, 29.64 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3542 from aliabs.peaks (1.39, 1.72, 29.64 ppm; 3.52 A): 3 out of 13 assignments used, quality = 1.00: * HB2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 + HB2 ARG 49 OK 37 37 100 100 2.2-3.0 3.0=100 HB3 ARG 49 + HB2 ARG 49 OK 22 22 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 GLU 81 far 0 64 0 - 4.6-6.3 HB VAL 82 - HB2 GLU 81 far 0 39 0 - 4.7-6.3 HD3 LYS 76 - HB3 GLU 81 far 0 32 0 - 6.0-8.9 HG LEU 132 - HB3 ARG 109 far 0 96 0 - 6.4-9.6 HB VAL 82 - HB3 ARG 109 far 0 100 0 - 6.6-9.1 HB2 LEU 69 - HB3 ARG 109 far 0 99 0 - 9.2-11.8 HG2 LYS 86 - HB3 ARG 109 far 0 100 0 - 9.6-12.4 HG LEU 116 - HB3 ARG 109 far 0 93 0 - 9.8-12.4 HG2 LYS 86 - HB3 GLU 81 far 0 64 0 - 9.8-12.0 HB2 ARG 109 - HB3 GLU 81 far 0 65 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3543 from aliabs.peaks (1.72, 1.72, 29.64 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 109 + HB3 ARG 109 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 63 63 - 100 HB2 GLU 81 + HB2 GLU 81 OK 30 30 - 100 HB2 ARG 49 + HB2 ARG 49 OK 28 28 - 100 Peak 3544 from aliabs.peaks (1.56, 1.72, 29.64 ppm; 5.40 A): 5 out of 21 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 57 64 90 100 3.5-6.8 ~8779=55, ~8779=53...(30) HD3 LYS 85 + HB3 GLU 81 OK 52 58 90 100 2.7-6.4 ~8779=55, ~8779=53...(29) HD2 LYS 85 + HB2 GLU 81 OK 27 39 70 100 4.7-7.0 ~8779=55, ~8779=53...(37) HD3 LYS 85 - HB2 GLU 81 poor 17 35 50 - 4.4-7.1 HG3 LYS 76 - HB3 GLU 81 poor 14 32 45 - 5.4-7.7 HB3 LEU 79 - HB2 GLU 81 poor 14 34 40 - 6.0-8.1 HB2 LEU 126 - HB3 GLU 81 poor 13 63 20 - 4.7-9.5 HD2 LYS 76 - HB3 GLU 81 far 5 50 10 - 6.1-9.3 QB ALA 135 - HB3 ARG 109 far 4 73 5 - 6.0-7.5 QB ALA 135 - HB2 GLU 81 far 2 23 10 - 5.9-6.9 QB ALA 135 - HB3 GLU 81 far 2 40 5 - 6.2-7.2 HB2 LEU 126 - HB2 GLU 81 lone 2 38 75 7 5.0-8.1 ~9995=4, 8778/4.0=1 HB3 LEU 79 - HB3 GLU 81 far 0 56 0 - 6.4-8.6 HD2 LYS 76 - HB2 GLU 81 far 0 30 0 - 6.5-9.7 HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 7.0-10.1 HG3 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.1-12.6 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.8-12.1 HG3 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.8-13.7 HG2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3545 from aliabs.peaks (1.58, 1.72, 29.64 ppm; 4.65 A): 4 out of 18 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 52 58 90 100 3.5-6.8 ~8779=40, ~8779=38...(30) HD3 LYS 85 + HB3 GLU 81 OK 48 64 75 100 2.7-6.4 ~8779=40, ~8779=38...(29) HD2 LYS 85 - HB2 GLU 81 poor 17 35 50 - 4.7-7.0 HD3 LYS 85 - HB2 GLU 81 poor 14 39 35 - 4.4-7.1 HB2 LEU 126 - HB2 GLU 81 poor 11 36 30 - 5.0-8.1 HB2 LEU 126 - HB3 GLU 81 far 6 60 10 - 4.7-9.5 HG LEU 108 - HB3 ARG 109 far 0 60 0 - 6.0-7.7 HB2 LEU 79 - HB2 GLU 81 far 0 30 0 - 6.2-8.3 HB3 LEU 79 - HB3 GLU 81 far 0 32 0 - 6.4-8.6 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 6.9-9.1 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 7.0-10.1 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 7.5-9.9 HG3 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.1-12.6 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.8-12.1 HG3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.8-13.7 HG2 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3546 from aliabs.peaks (3.11, 1.72, 29.64 ppm; 6.80 A): 6 out of 10 assignments used, quality = 1.00: * HD2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.4-3.7 3.6=100 HB3 PHE 106 + HB3 ARG 109 OK 97 97 100 100 4.9-6.4 3.0/3539=99, ~3428=78...(15) HA ALA 105 + HB3 ARG 109 OK 89 99 100 90 4.5-7.2 10205/4.0=69...(9) HA VAL 80 + HB3 GLU 81 OK 48 48 100 100 5.7-6.6 ~9970=74, ~9969=69...(20) HA VAL 80 + HB2 GLU 81 OK 29 29 100 100 5.5-6.1 ~9970=74, ~9969=69...(21) HA LEU 79 + HB3 GLU 81 OK 27 35 100 76 5.0-7.1 2363/4.6=46, 6870/4.0=30...(6) HA LEU 79 - HB2 GLU 81 poor 16 20 100 80 4.8-6.8 2363/4.6=46, 6870/4.0=30...(6) HA LEU 79 - HB3 ARG 109 far 7 65 10 - 7.2-9.3 HA TYR 119 - HB2 ARG 49 far 6 37 15 - 7.0-11.0 HA VAL 80 - HB3 ARG 109 far 4 85 5 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3547 from aliabs.peaks (3.33, 1.72, 29.64 ppm; 5.57 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.4-4.0 3.6=100 HB2 TRP 88 + HB3 ARG 109 OK 32 97 35 96 5.3-8.2 7297/7293=59...(10) HD2 ARG 124 - HB3 GLU 81 far 0 60 0 - 8.8-15.0 HD2 ARG 124 - HB2 GLU 81 far 0 36 0 - 9.3-13.7 HB2 TRP 88 - HB3 GLU 81 far 0 59 0 - 9.9-12.2 HD3 ARG 109 - HB3 GLU 81 far 0 64 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3550 from aliabs.peaks (3.61, 1.56, 26.88 ppm; 5.91 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.1-3.6 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3551 from aliabs.peaks (1.39, 1.56, 26.88 ppm; 4.33 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB VAL 82 - HG3 ARG 109 far 0 73 0 - 5.4-8.5 HB VAL 82 - HG2 ARG 109 far 0 100 0 - 5.6-7.8 HG LEU 132 - HG2 ARG 109 far 0 96 0 - 5.9-8.9 HG LEU 132 - HG3 ARG 109 far 0 66 0 - 6.2-9.0 HG2 LYS 86 - HG3 ARG 109 far 0 73 0 - 8.3-12.2 HG2 LYS 86 - HG2 ARG 109 far 0 100 0 - 8.8-12.8 HB2 LEU 69 - HG2 ARG 109 far 0 99 0 - 9.5-12.7 HG LEU 116 - HG2 ARG 109 far 0 93 0 - 9.5-12.4 HB2 LEU 69 - HG3 ARG 109 far 0 71 0 - 9.7-12.7 HG LEU 116 - HG3 ARG 109 far 0 63 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3552 from aliabs.peaks (1.72, 1.56, 26.88 ppm; 4.01 A): 2 out of 17 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB3 ARG 144 - HG3 ARG 145 far 9 94 10 - 4.4-7.9 HB3 ARG 144 - HG2 ARG 145 far 9 94 10 - 4.5-8.0 HG3 ARG 140 - HG3 ARG 109 far 0 57 0 - 6.3-9.5 HG3 ARG 140 - HG2 ARG 109 far 0 87 0 - 6.5-9.6 HD2 LYS 86 - HG3 ARG 109 far 0 52 0 - 6.5-11.3 HD2 LYS 86 - HG2 ARG 109 far 0 81 0 - 6.6-12.3 HB ILE 58 - HG2 ARG 55 far 0 71 0 - 7.2-10.0 HB ILE 58 - HG3 ARG 55 far 0 69 0 - 7.2-10.6 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 8.1-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 80 0 - 8.8-18.6 HB3 GLU 81 - HG3 ARG 109 far 0 72 0 - 9.1-12.6 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 9.8-12.1 HB2 GLU 81 - HG3 ARG 109 far 0 59 0 - 9.8-13.7 HB3 GLU 81 - HG2 ARG 109 far 0 100 0 - 9.8-11.9 HG3 ARG 89 - HG3 ARG 109 far 0 73 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3553 from aliabs.peaks (1.56, 1.56, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG2 ARG 109 + HG2 ARG 109 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 96 96 - 100 HG2 ARG 145 + HG2 ARG 145 OK 96 96 - 100 HG2 ARG 55 + HG2 ARG 55 OK 75 75 - 100 HG3 ARG 55 + HG3 ARG 55 OK 73 73 - 100 HG3 ARG 109 + HG3 ARG 109 OK 60 60 - 100 Peak 3554 from aliabs.peaks (1.58, 1.56, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG2 ARG 109 + HG2 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 90 90 - 100 HG3 ARG 145 + HG3 ARG 145 OK 90 90 - 100 HG3 ARG 109 + HG3 ARG 109 OK 73 73 - 100 HG2 ARG 55 + HG2 ARG 55 OK 58 58 - 100 HG3 ARG 55 + HG3 ARG 55 OK 53 53 - 100 Reference assignment not found: HG3 ARG 109 - HG2 ARG 109 Peak 3555 from aliabs.peaks (3.11, 1.56, 26.88 ppm; 3.50 A): 6 out of 16 assignments used, quality = 1.00: * HD2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 99 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 68 0 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 0 70 0 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 0 56 0 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 41 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 97 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 65 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 85 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 92 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 92 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 3556 from aliabs.peaks (3.33, 1.56, 26.88 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 TRP 88 - HG2 ARG 109 far 10 97 10 - 5.3-8.6 HB2 TRP 88 - HG3 ARG 109 far 3 67 5 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 3559 from aliabs.peaks (3.61, 1.58, 26.88 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.6 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3560 from aliabs.peaks (1.39, 1.58, 26.88 ppm; 4.54 A): 2 out of 14 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB VAL 82 - HG3 ARG 109 far 5 100 5 - 5.4-8.5 HB VAL 82 - HG2 ARG 109 far 0 73 0 - 5.6-7.8 HG LEU 132 - HG2 ARG 109 far 0 66 0 - 5.9-8.9 HG LEU 132 - HG3 ARG 109 far 0 96 0 - 6.2-9.0 HG2 LYS 86 - HG3 ARG 109 far 0 100 0 - 8.3-12.2 HG2 LYS 86 - HG2 ARG 109 far 0 73 0 - 8.8-12.8 HG LEU 116 - HG3 ARG 124 far 0 60 0 - 9.3-13.6 HB2 LEU 69 - HG2 ARG 109 far 0 71 0 - 9.5-12.7 HG LEU 116 - HG2 ARG 109 far 0 63 0 - 9.5-12.4 HB2 LEU 69 - HG3 ARG 124 far 0 68 0 - 9.6-14.3 HB2 LEU 69 - HG3 ARG 109 far 0 99 0 - 9.7-12.7 HG LEU 116 - HG3 ARG 109 far 0 93 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3561 from aliabs.peaks (1.72, 1.58, 26.88 ppm; 3.42 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB3 ARG 144 - HG3 ARG 145 far 0 79 0 - 4.4-7.9 HB3 ARG 144 - HG2 ARG 145 far 0 79 0 - 4.5-8.0 HG3 ARG 140 - HG3 ARG 109 far 0 87 0 - 6.3-9.5 HG3 ARG 140 - HG2 ARG 109 far 0 57 0 - 6.5-9.6 HD2 LYS 86 - HG3 ARG 109 far 0 81 0 - 6.5-11.3 HD2 LYS 86 - HG2 ARG 109 far 0 52 0 - 6.6-12.3 HB ILE 58 - HG2 ARG 55 far 0 37 0 - 7.2-10.0 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 8.1-19.2 HG3 ARG 140 - HG2 ARG 145 far 0 65 0 - 8.8-18.6 HB3 GLU 81 - HG3 ARG 109 far 0 100 0 - 9.1-12.6 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 9.8-12.1 HB2 GLU 81 - HG3 ARG 109 far 0 89 0 - 9.8-13.7 HB3 GLU 81 - HG2 ARG 109 far 0 72 0 - 9.8-11.9 HG3 ARG 89 - HG3 ARG 109 far 0 100 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3562 from aliabs.peaks (1.56, 1.58, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG3 ARG 109 + HG3 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 81 81 - 100 HG3 ARG 145 + HG3 ARG 145 OK 81 81 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 49 49 - 100 HG2 ARG 55 + HG2 ARG 55 OK 40 40 - 100 Reference assignment not found: HG2 ARG 109 - HG3 ARG 109 Peak 3563 from aliabs.peaks (1.58, 1.58, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG3 ARG 109 + HG3 ARG 109 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 74 74 - 100 HG3 ARG 145 + HG3 ARG 145 OK 74 74 - 100 HG3 ARG 124 + HG3 ARG 124 OK 69 69 - 100 HG2 ARG 109 + HG2 ARG 109 OK 60 60 - 100 HG2 ARG 55 + HG2 ARG 55 OK 29 29 - 100 Peak 3564 from aliabs.peaks (3.11, 1.58, 26.88 ppm; 3.66 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 82 82 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 82 82 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 4 70 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 97 0 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 0 99 0 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 0 85 0 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 65 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 68 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 41 0 - 5.7-8.2 HA TYR 119 - HG3 ARG 124 far 0 67 0 - 5.8-8.5 HA VAL 80 - HG2 ARG 109 far 0 56 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 77 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 77 0 - 7.9-20.7 HA LEU 79 - HG3 ARG 124 far 0 39 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3565 from aliabs.peaks (3.33, 1.58, 26.88 ppm; 6.79 A): 5 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-2.9 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 65 65 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 49 97 55 93 6.0-8.8 7297/4.3=64...(7) HB2 TRP 88 + HG2 ARG 109 OK 44 67 70 93 5.3-8.6 7297/4.3=64, 3524/3.9=32...(8) HB3 PHE 38 - HG3 ARG 124 far 0 54 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 3568 from aliabs.peaks (3.61, 3.11, 43.50 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.4-5.0 3523=80, 3524/1.8=75...(14) Violated in 9 structures by 0.08 A. Peak 3569 from aliabs.peaks (1.39, 3.11, 43.50 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.5-4.1 3.6=100 HG LEU 132 - HD2 ARG 109 far 5 96 5 - 4.5-8.0 HB VAL 82 - HD2 ARG 109 far 0 100 0 - 7.9-9.4 HG2 LYS 86 - HD2 ARG 109 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3570 from aliabs.peaks (1.72, 3.11, 43.50 ppm; 5.88 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.4-3.7 3.6=100 HG3 ARG 140 + HD2 ARG 109 OK 38 87 65 67 4.6-8.9 11575/10335=63, 4.9/4977=8 HB3 ARG 144 - HD2 ARG 145 poor 19 97 20 - 3.3-8.8 HB3 ARG 144 - HD3 ARG 145 poor 19 96 30 64 3.8-8.8 7889/6.0=62, 3.0/3572=2...(4) HD2 LYS 86 - HD2 ARG 109 far 0 81 0 - 7.9-13.3 HG3 ARG 140 - HD2 ARG 145 far 0 85 0 - 8.8-18.9 HB3 ARG 144 - HD2 ARG 109 far 0 99 0 - 8.8-22.1 HG3 ARG 140 - HD3 ARG 145 far 0 84 0 - 9.3-18.7 Violated in 0 structures by 0.00 A. Peak 3571 from aliabs.peaks (1.56, 3.11, 43.50 ppm; 6.80 A): 7 out of 8 assignments used, quality = 1.00: * HG2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 98 98 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 QB ALA 135 + HD2 ARG 109 OK 72 73 100 98 4.8-7.2 10465/11132=54...(15) HB3 LEU 79 - HD2 ARG 109 far 14 95 15 - 5.8-10.4 Violated in 0 structures by 0.00 A. Peak 3572 from aliabs.peaks (1.58, 3.11, 43.50 ppm; 6.80 A): 6 out of 11 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HG2 ARG 144 - HD3 ARG 145 poor 16 70 50 46 4.3-10.3 7890/6.0=29, 3.0/3570=13...(4) HG2 ARG 144 - HD2 ARG 145 poor 14 71 40 50 4.1-10.1 7890/6.0=29, ~3570=11...(4) HB3 LEU 79 - HD2 ARG 109 far 9 60 15 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 9 89 10 - 7.3-10.4 HG LEU 108 - HD2 ARG 109 far 0 60 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 3573 from aliabs.peaks (3.11, 3.11, 43.50 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 109 + HD2 ARG 109 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 99 99 - 100 HD3 ARG 145 + HD3 ARG 145 OK 98 98 - 100 Peak 3574 from aliabs.peaks (3.33, 3.11, 43.50 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 88 - HD2 ARG 109 far 0 97 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 3577 from aliabs.peaks (3.61, 3.33, 43.50 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.8-4.9 5.2=100 Violated in 0 structures by 0.00 A. Peak 3578 from aliabs.peaks (1.39, 3.33, 43.50 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HG LEU 132 - HD3 ARG 109 far 0 96 0 - 5.5-7.2 HB VAL 82 - HD3 ARG 109 far 0 100 0 - 6.8-8.9 HG2 LYS 86 - HD3 ARG 109 far 0 100 0 - 8.8-13.7 HG LEU 116 - HD3 ARG 109 far 0 93 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3579 from aliabs.peaks (1.72, 3.33, 43.50 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.4-4.0 3.6=100 HG3 ARG 140 - HD3 ARG 109 far 9 87 10 - 4.9-8.1 HD2 LYS 86 - HD3 ARG 109 far 0 80 0 - 6.5-14.0 HB3 ARG 144 - HD3 ARG 109 far 0 99 0 - 9.5-21.4 HB3 GLU 81 - HD3 ARG 109 far 0 100 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3580 from aliabs.peaks (1.56, 3.33, 43.50 ppm; 4.40 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 QB ALA 135 + HD3 ARG 109 OK 47 73 70 91 4.1-6.5 9689/9668=59...(11) HB3 LEU 79 - HD3 ARG 109 far 5 94 5 - 5.0-9.4 Violated in 0 structures by 0.00 A. Peak 3581 from aliabs.peaks (1.58, 3.33, 43.50 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.2-2.9 3.0=100 HB3 LEU 79 - HD3 ARG 109 far 3 60 5 - 5.0-9.4 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 6.7-9.6 HG LEU 108 - HD3 ARG 109 far 0 60 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 3582 from aliabs.peaks (3.11, 3.33, 43.50 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 80 - HD3 ARG 109 far 0 85 0 - 5.3-7.9 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 5.4-9.3 HA ALA 105 - HD3 ARG 109 far 0 99 0 - 6.2-9.2 HA LEU 79 - HD3 ARG 109 far 0 65 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 3583 from aliabs.peaks (3.33, 3.33, 43.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 109 + HD3 ARG 109 OK 100 100 - 100 Peak 3586 from aliabs.peaks (3.82, 3.82, 66.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 110 + HA THR 110 OK 100 100 - 100 Peak 3587 from aliabs.peaks (4.11, 3.82, 66.23 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 110 + HA THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 PRO 118 - HA THR 110 far 0 87 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3588 from aliabs.peaks (1.04, 3.82, 66.23 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 1.9-2.7 3600=100, 3599/3.0=40...(14) HG3 LYS 114 - HA THR 110 poor 16 97 25 67 3.5-7.1 3776/7392=13, ~9290=10...(16) QD2 LEU 69 - HA THR 110 far 0 73 0 - 6.2-7.7 HB2 LEU 116 - HA THR 110 far 0 97 0 - 8.2-10.6 QG2 VAL 53 - HA THR 110 far 0 90 0 - 8.7-10.5 QD2 LEU 116 - HA THR 110 far 0 97 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3591 from aliabs.peaks (2.19, 3.82, 66.23 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 113 + HA THR 110 OK 100 100 100 100 2.9-4.2 3724/9337=80...(11) HB3 PRO 57 - HA THR 110 far 0 100 0 - 8.1-10.1 Violated in 1 structures by 0.01 A. Peak 3592 from aliabs.peaks (2.27, 3.82, 66.23 ppm; 3.99 A): 2 out of 3 assignments used, quality = 0.84: * HB3 MET 113 + HA THR 110 OK 70 100 70 100 3.4-5.1 1.8/3591=80...(11) HG2 MET 113 + HA THR 110 OK 45 83 55 100 3.4-6.3 3.3/9337=69, 3.0/3591=62...(17) HG2 GLU 120 - HA THR 110 far 0 96 0 - 9.8-15.3 Violated in 12 structures by 0.12 A. Peak 3593 from aliabs.peaks (3.71, 4.11, 68.41 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 107 + HB THR 110 OK 100 100 100 100 3.1-4.0 3452=93, 10240/2.1=70...(7) HA LEU 108 - HB THR 110 far 0 76 0 - 5.3-6.0 HA ILE 136 - HB THR 110 far 0 100 0 - 8.9-10.6 Violated in 6 structures by 0.02 A. Peak 3595 from aliabs.peaks (3.82, 4.11, 68.41 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 110 + HB THR 110 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 104 - HB THR 110 far 0 60 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 3596 from aliabs.peaks (4.11, 4.11, 68.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HB THR 110 OK 100 100 - 100 Peak 3597 from aliabs.peaks (1.04, 4.11, 68.41 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HB THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB THR 110 far 0 97 0 - 4.1-7.9 QD2 LEU 69 - HB THR 110 far 0 73 0 - 6.5-7.5 QG2 VAL 53 - HB THR 110 far 0 90 0 - 8.6-10.6 QD2 LEU 116 - HB THR 110 far 0 97 0 - 9.3-11.4 HB2 LEU 116 - HB THR 110 far 0 97 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3600 from aliabs.peaks (3.82, 1.04, 21.00 ppm; 2.82 A): 1 out of 8 assignments used, quality = 0.98: * HA THR 110 + QG2 THR 110 OK 98 100 100 98 1.9-2.7 3588=80, 3.0/3599=38...(13) HA GLN 47 - QG2 VAL 53 far 0 67 0 - 4.6-5.7 HA LEU 66 - QG2 VAL 53 far 0 52 0 - 7.4-9.1 HA3 GLY 50 - QG2 VAL 53 far 0 72 0 - 7.6-9.3 HA GLN 133 - QG2 THR 110 far 0 71 0 - 7.7-9.9 HA THR 110 - QG2 VAL 53 far 0 73 0 - 8.7-10.5 HA ALA 104 - QG2 THR 110 far 0 60 0 - 8.8-9.8 HA LEU 66 - QG2 THR 110 far 0 81 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3601 from aliabs.peaks (4.11, 1.04, 21.00 ppm; 2.62 A): 2 out of 8 assignments used, quality = 1.00: * HB THR 110 + QG2 THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HA VAL 53 + QG2 VAL 53 OK 29 41 100 71 2.2-2.4 3.2=55, 3.0/6501=21...(5) HA PRO 52 - QG2 VAL 53 far 4 72 5 - 3.5-4.3 HD3 PRO 118 - QG2 VAL 53 far 0 57 0 - 6.4-8.4 HA VAL 53 - QG2 THR 110 far 0 65 0 - 8.2-11.2 HB THR 110 - QG2 VAL 53 far 0 73 0 - 8.6-10.6 HD3 PRO 118 - QG2 THR 110 far 0 87 0 - 8.9-10.0 HA ARG 145 - QG2 THR 110 far 0 85 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 3602 from aliabs.peaks (1.04, 1.04, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 110 + QG2 THR 110 OK 100 100 - 100 QG2 VAL 53 + QG2 VAL 53 OK 60 60 - 100 Peak 3605 from aliabs.peaks (4.66, 4.66, 57.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HA GLN 111 OK 100 100 - 100 Peak 3606 from aliabs.peaks (1.99, 4.66, 57.53 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HA GLN 111 OK 100 100 100 100 2.4-2.9 2.9=100 QE MET 59 - HA GLN 111 far 0 93 0 - 5.4-8.1 QE MET 113 - HA GLN 111 far 0 97 0 - 6.0-6.7 HB ILE 56 - HA GLN 111 far 0 99 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3607 from aliabs.peaks (1.90, 4.66, 57.53 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.8-3.0 2.9=100 HB2 MET 59 - HA GLN 111 far 0 93 0 - 7.2-10.7 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 3608 from aliabs.peaks (2.13, 4.66, 57.53 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HA GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 HB VAL 53 - HA GLN 111 far 0 100 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 3609 from aliabs.peaks (2.78, 4.66, 57.53 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 HE2 LYS 114 + HA GLN 111 OK 60 81 75 100 2.0-6.7 3.0/9340=66, 3.0/9339=58...(18) Violated in 0 structures by 0.00 A. Peak 3614 from aliabs.peaks (1.65, 4.66, 57.53 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 2.4-4.2 3741=100, 1.8/3753=89...(14) HB2 PRO 57 + HA GLN 111 OK 57 99 65 88 2.9-5.8 11485/3.9=57...(5) HB3 LEU 64 - HA GLN 111 far 0 78 0 - 6.5-8.4 HG13 ILE 136 - HA GLN 111 far 0 90 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3615 from aliabs.peaks (1.45, 4.66, 57.53 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HA GLN 111 OK 100 100 100 100 2.6-4.3 3753=100, 1.8/3741=80...(14) HB3 LEU 66 - HA GLN 111 far 0 95 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 3616 from aliabs.peaks (3.73, 1.99, 27.32 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 1.9-4.8 3474/1.8=92...(13) HA THR 107 - HB2 GLN 111 poor 19 76 25 - 4.6-6.8 QA GLY 2 - HG3 PRO 52 far 0 89 0 - 6.3-44.8 Violated in 0 structures by 0.00 A. Peak 3618 from aliabs.peaks (4.66, 1.99, 27.32 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.4-2.9 2.9=100 HA MET 11 - HG3 PRO 52 far 0 89 0 - 7.1-33.3 HA ASP 16 - HB2 GLN 111 far 0 100 0 - 9.0-19.6 Violated in 0 structures by 0.00 A. Peak 3619 from aliabs.peaks (1.99, 1.99, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 111 + HB2 GLN 111 OK 100 100 - 100 HG3 PRO 52 + HG3 PRO 52 OK 97 97 - 100 Peak 3620 from aliabs.peaks (1.90, 1.99, 27.32 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 59 - HB2 GLN 111 far 0 93 0 - 5.2-8.6 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 6.5-8.0 HG3 PRO 12 - HG3 PRO 52 far 0 67 0 - 8.8-34.0 HB3 LYS 48 - HG3 PRO 52 far 0 72 0 - 9.2-10.2 HB2 LYS 48 - HG3 PRO 52 far 0 56 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3621 from aliabs.peaks (2.13, 1.99, 27.32 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 53 - HG3 PRO 52 far 0 98 0 - 6.7-8.0 HB VAL 53 - HB2 GLN 111 far 0 100 0 - 8.5-13.2 HB VAL 73 - HB2 GLN 111 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3622 from aliabs.peaks (2.78, 1.99, 27.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB2 GLN 111 OK 40 81 50 100 4.3-9.0 ~9339=73, ~9340=72...(12) HE2 LYS 114 - HG3 PRO 52 far 0 76 0 - 8.4-13.8 Violated in 0 structures by 0.00 A. Peak 3626 from aliabs.peaks (3.73, 1.90, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + HB3 GLN 111 OK 100 100 100 100 2.0-3.1 3474=100, 3616/1.8=100...(14) HA THR 107 + HB3 GLN 111 OK 76 76 100 100 4.5-6.3 ~9254=73, ~10165=72...(14) Violated in 0 structures by 0.00 A. Peak 3628 from aliabs.peaks (4.66, 1.90, 27.32 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.8-3.0 2.9=100 HA ASP 16 - HB3 GLN 111 far 0 100 0 - 9.5-20.1 Violated in 0 structures by 0.00 A. Peak 3629 from aliabs.peaks (1.99, 1.90, 27.32 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLN 111 poor 16 93 25 67 2.9-5.9 11013/11014=33...(10) QE MET 113 - HB3 GLN 111 far 0 97 0 - 6.4-7.9 HB ILE 56 - HB3 GLN 111 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3630 from aliabs.peaks (1.90, 1.90, 27.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 111 + HB3 GLN 111 OK 100 100 - 100 Peak 3631 from aliabs.peaks (2.13, 1.90, 27.32 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 73 - HB3 GLN 111 far 0 99 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3632 from aliabs.peaks (2.78, 1.90, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB3 GLN 111 OK 32 81 40 100 4.8-9.7 ~9339=73, ~9340=72...(10) Violated in 0 structures by 0.00 A. Peak 3637 from aliabs.peaks (4.66, 2.13, 32.10 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 HA ASP 16 - HG2 GLN 111 far 0 100 0 - 8.2-18.6 Violated in 0 structures by 0.00 A. Peak 3638 from aliabs.peaks (1.99, 2.13, 32.10 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 59 + HG2 GLN 111 OK 23 93 35 72 3.4-5.7 11013/8373=39...(9) QE MET 113 - HG2 GLN 111 far 0 97 0 - 7.2-9.2 HB ILE 56 - HG2 GLN 111 far 0 99 0 - 8.0-10.9 HB VAL 63 - HG2 GLN 111 far 0 97 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 3639 from aliabs.peaks (1.90, 2.13, 32.10 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 - HG2 GLN 111 far 9 93 10 - 3.7-8.9 HB ILE 101 - HG2 GLN 111 far 0 99 0 - 8.4-11.8 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3640 from aliabs.peaks (2.13, 2.13, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG2 GLN 111 OK 100 100 - 100 Peak 3641 from aliabs.peaks (2.78, 2.13, 32.10 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 GLN 111 poor 13 81 30 54 4.1-9.7 3609/3.9=20...(7) Violated in 0 structures by 0.00 A. Peak 3646 from aliabs.peaks (4.66, 2.78, 32.10 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.5-3.8 3.9=100 HA ASP 16 - HG3 GLN 111 far 5 100 5 - 7.2-19.7 Violated in 0 structures by 0.00 A. Peak 3647 from aliabs.peaks (1.99, 2.78, 32.10 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 59 + HG3 GLN 111 OK 93 93 100 100 3.6-6.3 11013/8372=97...(9) QE MET 113 + HG3 GLN 111 OK 30 97 40 78 7.1-9.3 9288/9287=36...(6) HB ILE 56 - HG3 GLN 111 far 0 99 0 - 8.7-10.8 HB VAL 63 - HG3 GLN 111 far 0 97 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 3648 from aliabs.peaks (1.90, 2.78, 32.10 ppm; 6.72 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HG3 GLN 111 OK 46 93 70 71 4.9-8.8 4.2/3647=39...(4) HB3 LEU 69 - HG3 GLN 111 far 5 99 5 - 7.2-9.8 HB ILE 101 - HG3 GLN 111 far 0 99 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3649 from aliabs.peaks (2.13, 2.78, 32.10 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 53 - HG3 GLN 111 far 0 100 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 3650 from aliabs.peaks (2.78, 2.78, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 111 + HG3 GLN 111 OK 100 100 - 100 Peak 3654 from aliabs.peaks (9.19, 3.93, 62.06 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3655 from aliabs.peaks (3.93, 3.93, 62.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HA TYR 112 OK 100 100 - 100 Peak 3656 from aliabs.peaks (3.25, 3.93, 62.06 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3657 from aliabs.peaks (3.41, 3.93, 62.06 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3658 from aliabs.peaks (6.93, 3.93, 62.06 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HA TYR 112 OK 100 100 100 100 2.4-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 3665 from aliabs.peaks (9.19, 3.25, 38.88 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.2-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3666 from aliabs.peaks (3.93, 3.25, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 HA PHE 106 - HB2 TYR 112 far 0 63 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 3667 from aliabs.peaks (3.25, 3.25, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB2 TYR 112 OK 100 100 - 100 Peak 3668 from aliabs.peaks (3.41, 3.25, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 74 - HB2 TYR 112 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3669 from aliabs.peaks (6.93, 3.25, 38.88 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 3672 from aliabs.peaks (3.61, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HB3 TYR 112 OK 100 100 100 100 2.3-4.6 3528=100, 3527/1.8=98...(9) Violated in 0 structures by 0.00 A. Peak 3674 from aliabs.peaks (3.93, 3.41, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.4-3.0 2.9=100 HA PHE 106 - HB3 TYR 112 far 0 63 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 3675 from aliabs.peaks (3.25, 3.41, 38.88 ppm; 6.21 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB3 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3676 from aliabs.peaks (3.41, 3.41, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB3 TYR 112 OK 100 100 - 100 Peak 3677 from aliabs.peaks (6.93, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.3-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 3681 from aliabs.peaks (4.00, 4.00, 60.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 113 + HA MET 113 OK 100 100 - 100 Peak 3682 from aliabs.peaks (2.19, 4.00, 60.14 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 0 100 0 - 7.7-10.0 HG2 PRO 129 - HA MET 113 far 0 90 0 - 9.3-11.7 HB3 PRO 57 - HA MET 113 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3683 from aliabs.peaks (2.27, 4.00, 60.14 ppm; 4.90 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.3-3.9 3.7=100 HG2 GLU 120 - HA MET 113 far 5 96 5 - 5.7-10.2 HG3 GLU 120 - HA MET 113 far 0 87 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 3684 from aliabs.peaks (2.25, 4.00, 60.14 ppm; 5.67 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + HA MET 113 OK 100 100 100 100 2.3-3.9 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3685 from aliabs.peaks (2.75, 4.00, 60.14 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.8 3.7=100 HE2 LYS 114 - HA MET 113 poor 15 92 25 66 4.6-8.7 7410/3.6=26, 3694/3.0=15...(8) HB3 GLU 120 - HA MET 113 far 0 76 0 - 5.6-8.8 HB3 MET 46 - HA MET 113 far 0 73 0 - 8.0-9.6 HB3 TYR 70 - HA MET 113 far 0 83 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 3686 from aliabs.peaks (2.00, 4.00, 60.14 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 3.4-4.2 3723=100, 3724/3.0=90...(19) HB2 GLN 111 - HA MET 113 far 0 97 0 - 7.6-8.4 QE MET 59 - HA MET 113 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3688 from aliabs.peaks (3.82, 2.19, 33.08 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 2.9-4.2 3591=100, 9337/3724=99...(11) HA GLN 133 - HB2 MET 113 far 0 71 0 - 6.8-8.8 HB2 SER 127 - HB2 MET 113 far 0 65 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 3689 from aliabs.peaks (8.87, 2.19, 33.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-3.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 3690 from aliabs.peaks (4.00, 2.19, 33.08 ppm; 6.72 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 100 100 100 100 3.8-5.6 3.0/7398=100, ~3713=64...(15) HB3 SER 127 - HB2 MET 113 far 0 100 0 - 8.3-14.2 Violated in 0 structures by 0.00 A. Peak 3691 from aliabs.peaks (2.19, 2.19, 33.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 113 + HB2 MET 113 OK 100 100 - 100 Peak 3692 from aliabs.peaks (2.27, 2.19, 33.08 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 113 + HB2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 113 + HB2 MET 113 OK 83 83 100 100 2.5-3.0 3.0=100 HG2 GLU 120 - HB2 MET 113 far 0 96 0 - 5.8-12.3 HG3 GLU 120 - HB2 MET 113 far 0 87 0 - 7.5-12.8 HG3 PRO 129 - HB2 MET 113 far 0 99 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3693 from aliabs.peaks (2.25, 2.19, 33.08 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HB2 MET 113 far 0 96 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3694 from aliabs.peaks (2.75, 2.19, 33.08 ppm; 5.51 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 + HB2 MET 113 OK 45 92 55 89 2.0-8.6 7.0/7398=44...(9) HB3 GLU 120 - HB2 MET 113 far 0 76 0 - 6.5-11.5 HB3 MET 46 - HB2 MET 113 far 0 73 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3695 from aliabs.peaks (2.00, 2.19, 33.08 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 1.9-2.5 3724=100, 3704/1.8=80...(13) HB2 GLN 111 - HB2 MET 113 far 0 97 0 - 7.0-8.8 QE MET 59 - HB2 MET 113 far 0 100 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 3697 from aliabs.peaks (3.82, 2.27, 33.08 ppm; 5.92 A): 1 out of 7 assignments used, quality = 1.00: * HA THR 110 + HB3 MET 113 OK 100 100 100 100 3.4-5.1 3591/1.8=100...(12) HA GLN 133 - HB3 MET 113 far 7 71 10 - 6.4-8.7 HB2 SER 100 - HG2 GLN 62 far 3 53 5 - 5.7-14.9 HB2 SER 100 - HG3 GLN 62 far 0 51 0 - 7.1-14.7 HB2 SER 127 - HB3 MET 113 far 0 65 0 - 7.9-13.0 HA ALA 104 - HG2 GLN 62 far 0 31 0 - 8.8-14.4 HA ALA 104 - HG3 GLN 62 far 0 30 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3698 from aliabs.peaks (8.87, 2.27, 33.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB3 MET 113 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3699 from aliabs.peaks (4.00, 2.27, 33.08 ppm; 5.18 A): 4 out of 7 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-2.9 3.0=100 HA LYS 114 + HB3 MET 113 OK 100 100 100 100 3.8-5.4 ~7398=69, ~3696=58...(15) HA VAL 63 + HG3 GLN 62 OK 26 38 75 90 4.7-7.1 ~8343=45, ~8342=45...(8) HA VAL 63 + HG2 GLN 62 OK 25 40 70 91 5.8-6.6 ~8344=46, ~8343=45...(8) HB3 SER 127 - HB3 MET 113 far 0 100 0 - 6.9-13.2 HB3 SER 100 - HG2 GLN 62 far 0 55 0 - 7.3-16.1 HB3 SER 100 - HG3 GLN 62 far 0 53 0 - 8.7-15.6 Violated in 0 structures by 0.00 A. Peak 3700 from aliabs.peaks (2.19, 2.27, 33.08 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: * HB2 MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 25 - HG3 GLN 62 far 0 51 0 - 6.7-12.7 HB2 GLN 25 - HG2 GLN 62 far 0 53 0 - 7.5-11.2 HB3 PRO 57 - HG3 GLN 62 far 0 62 0 - 8.5-12.7 HG2 PRO 129 - HB3 MET 113 far 0 90 0 - 8.6-12.5 HB2 MET 46 - HB3 MET 113 far 0 100 0 - 8.7-11.6 HB3 PRO 57 - HG2 GLN 62 far 0 64 0 - 9.4-12.8 HB3 PRO 57 - HB3 MET 113 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3701 from aliabs.peaks (2.27, 2.27, 33.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + HB3 MET 113 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 59 59 - 100 HG3 GLN 62 + HG3 GLN 62 OK 56 56 - 100 Peak 3702 from aliabs.peaks (2.25, 2.27, 33.08 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: HB3 MET 113 + HB3 MET 113 OK 83 83 - 100 HG2 GLN 62 + HG2 GLN 62 OK 59 59 - 100 HG3 GLN 62 + HG3 GLN 62 OK 58 58 - 100 Reference assignment not found: HG2 MET 113 - HB3 MET 113 Peak 3703 from aliabs.peaks (2.75, 2.27, 33.08 ppm; 5.31 A): 2 out of 10 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB3 MET 113 OK 22 92 30 78 2.9-8.6 3738/3699=29...(9) HB2 ASN 96 - HG3 GLN 62 poor 12 61 20 - 4.3-9.3 HB2 ASN 96 - HG2 GLN 62 far 6 63 10 - 4.3-10.2 HB3 ASP 16 - HG2 GLN 62 far 3 63 5 - 3.9-15.6 HB3 ASP 16 - HG3 GLN 62 far 3 60 5 - 5.6-16.7 HB3 GLU 120 - HB3 MET 113 far 0 76 0 - 6.6-11.3 HB3 ASP 13 - HG2 GLN 62 far 0 35 0 - 8.3-21.4 HB3 MET 46 - HB3 MET 113 far 0 73 0 - 8.5-11.4 HB3 ASP 13 - HG3 GLN 62 far 0 33 0 - 8.9-22.8 Violated in 0 structures by 0.00 A. Peak 3704 from aliabs.peaks (2.00, 2.27, 33.08 ppm; 4.05 A): 1 out of 11 assignments used, quality = 1.00: * QE MET 113 + HB3 MET 113 OK 100 100 100 100 1.9-3.6 3724/1.8=99, 4.2=93...(11) QE MET 11 - HG2 GLN 62 far 6 60 10 - 3.7-17.7 QE MET 11 - HG3 GLN 62 far 3 58 5 - 4.8-18.6 QE MET 59 - HG3 GLN 62 far 0 61 0 - 5.8-9.4 QE MET 59 - HG2 GLN 62 far 0 63 0 - 6.1-10.2 HB VAL 63 - HG3 GLN 62 far 0 62 0 - 6.1-8.1 HB VAL 63 - HG2 GLN 62 far 0 64 0 - 6.6-7.6 HB2 GLN 111 - HB3 MET 113 far 0 97 0 - 7.4-9.4 HB ILE 56 - HG3 GLN 62 far 0 49 0 - 8.4-12.6 QE MET 59 - HB3 MET 113 far 0 100 0 - 9.4-12.7 HB ILE 56 - HG2 GLN 62 far 0 51 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3706 from aliabs.peaks (8.87, 2.25, 32.75 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG2 MET 113 OK 100 100 100 100 1.9-4.5 5.2=100 Violated in 0 structures by 0.00 A. Peak 3707 from aliabs.peaks (4.00, 2.25, 32.75 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.3-3.9 3.7=100 HA LYS 114 + HG2 MET 113 OK 40 100 40 100 3.0-6.5 3.0/3713=62, ~7398=49...(15) HB3 SER 127 - HG2 MET 113 far 0 100 0 - 8.8-12.8 HA LEU 69 - HG2 MET 113 far 0 97 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3708 from aliabs.peaks (2.19, 2.25, 32.75 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG2 MET 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 9.1-12.7 HG2 PRO 129 - HG2 MET 113 far 0 90 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3709 from aliabs.peaks (2.27, 2.25, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 MET 113 + HG2 MET 113 OK 83 83 - 100 Reference assignment not found: HB3 MET 113 - HG2 MET 113 Peak 3710 from aliabs.peaks (2.25, 2.25, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 113 + HG2 MET 113 OK 100 100 - 100 Peak 3711 from aliabs.peaks (2.75, 2.25, 32.75 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 MET 113 far 5 92 5 - 4.2-9.8 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 6.4-11.5 HB3 MET 46 - HG2 MET 113 far 0 73 0 - 9.1-12.2 HB3 TYR 70 - HG2 MET 113 far 0 83 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3712 from aliabs.peaks (2.00, 2.25, 32.75 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 2.9-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 97 0 - 7.7-10.4 QE MET 59 - HG2 MET 113 far 0 100 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 3714 from aliabs.peaks (8.87, 2.75, 32.75 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG3 MET 113 OK 100 100 100 100 2.1-4.0 5.2=100 Violated in 0 structures by 0.00 A. Peak 3715 from aliabs.peaks (4.00, 2.75, 32.75 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.8 3.7=100 HA LYS 114 - HG3 MET 113 far 15 100 15 - 3.2-6.7 HB3 SER 127 - HG3 MET 113 far 0 100 0 - 7.9-13.2 Violated in 0 structures by 0.00 A. Peak 3716 from aliabs.peaks (2.19, 2.75, 32.75 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 57 - HG3 MET 113 far 0 100 0 - 9.1-14.1 HG2 PRO 129 - HG3 MET 113 far 0 90 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 3717 from aliabs.peaks (2.27, 2.75, 32.75 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 113 + HG3 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG3 GLU 120 - HG3 MET 113 far 0 87 0 - 5.8-12.4 HG2 GLU 120 - HG3 MET 113 far 0 96 0 - 6.3-11.1 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 9.2-15.8 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3718 from aliabs.peaks (2.25, 2.75, 32.75 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HG3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 113 + HG3 MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 9.2-15.8 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3719 from aliabs.peaks (2.75, 2.75, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 113 + HG3 MET 113 OK 100 100 - 100 Peak 3720 from aliabs.peaks (2.00, 2.75, 32.75 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.5-3.3 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 97 0 - 6.9-9.9 QE MET 59 - HG3 MET 113 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3722 from aliabs.peaks (8.87, 2.00, 15.64 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + QE MET 113 OK 100 100 100 100 1.8-4.1 7388=100, 7384/3724=97...(21) Violated in 0 structures by 0.00 A. Peak 3723 from aliabs.peaks (4.00, 2.00, 15.64 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.85: * HA MET 113 + QE MET 113 OK 85 100 85 100 3.4-4.2 3.0/3724=60, 3.0/3722=45...(19) HA LYS 114 - QE MET 113 far 0 100 0 - 4.6-6.4 HB3 SER 127 - QE MET 113 far 0 100 0 - 7.0-11.3 HB3 SER 138 - QE MET 113 far 0 100 0 - 8.8-10.3 HA LEU 69 - QE MET 113 far 0 97 0 - 8.9-11.8 HB2 SER 103 - QE MET 113 far 0 93 0 - 9.5-11.6 HB2 SER 138 - QE MET 113 far 0 100 0 - 9.9-11.3 Violated in 20 structures by 0.76 A. Peak 3724 from aliabs.peaks (2.19, 2.00, 15.64 ppm; 2.70 A): 1 out of 5 assignments used, quality = 0.97: * HB2 MET 113 + QE MET 113 OK 97 100 100 97 1.9-2.5 3.0/3727=38, 1.8/3704=36...(13) HG2 PRO 129 - QE MET 113 far 0 90 0 - 9.0-10.7 HB3 PRO 57 - QE MET 113 far 0 100 0 - 9.3-10.7 HB3 LYS 86 - QE MET 113 far 0 99 0 - 9.3-13.7 HB2 MET 46 - QE MET 113 far 0 100 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3725 from aliabs.peaks (2.27, 2.00, 15.64 ppm; 2.88 A): 2 out of 7 assignments used, quality = 1.00: * HB3 MET 113 + QE MET 113 OK 98 100 100 98 1.9-3.6 1.8/3724=72, 3704=46...(10) HG2 MET 113 + QE MET 113 OK 82 83 100 99 2.9-3.4 3.3=64, 1.8/3727=63...(15) HG2 GLU 120 - QE MET 113 far 0 96 0 - 5.7-10.9 HG3 GLU 120 - QE MET 113 far 0 87 0 - 7.2-11.5 HG2 GLU 131 - QE MET 113 far 0 100 0 - 7.8-11.8 HG3 PRO 129 - QE MET 113 far 0 99 0 - 8.8-10.5 HG3 GLU 81 - QE MET 113 far 0 78 0 - 9.5-12.9 Violated in 4 structures by 0.02 A. Peak 3726 from aliabs.peaks (2.25, 2.00, 15.64 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + QE MET 113 OK 100 100 100 100 2.9-3.4 3.3=76, 1.8/3727=70...(15) HB3 MET 113 + QE MET 113 OK 82 83 100 99 1.9-3.6 1.8/3724=78, 3.0/3727=49...(10) HG2 GLU 131 - QE MET 113 far 0 76 0 - 7.8-11.8 HG3 PRO 129 - QE MET 113 far 0 96 0 - 8.8-10.5 Violated in 1 structures by 0.00 A. Peak 3727 from aliabs.peaks (2.75, 2.00, 15.64 ppm; 3.00 A): 1 out of 7 assignments used, quality = 0.99: * HG3 MET 113 + QE MET 113 OK 99 100 100 99 2.5-3.3 3.3=72, 3.0/3724=52...(17) HE2 LYS 114 - QE MET 113 poor 18 92 20 - 3.1-8.2 HB3 GLU 120 - QE MET 113 far 0 76 0 - 6.8-10.6 HB3 ASP 137 - QE MET 113 far 0 97 0 - 7.6-10.0 HB3 TYR 70 - QE MET 113 far 0 83 0 - 8.8-11.9 HB2 ASN 84 - QE MET 113 far 0 73 0 - 8.9-12.3 HB3 MET 46 - QE MET 113 far 0 73 0 - 9.0-11.7 Violated in 2 structures by 0.03 A. Peak 3728 from aliabs.peaks (2.00, 2.00, 15.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 113 + QE MET 113 OK 100 100 - 100 Peak 3729 from aliabs.peaks (7.38, 2.00, 15.64 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + QE MET 113 OK 100 100 100 100 3.6-4.6 7402=100, 3.0/3722=100...(20) Violated in 0 structures by 0.00 A. Peak 3730 from aliabs.peaks (7.38, 4.00, 58.65 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.7-2.8 3.0=100 H GLY 77 + HA GLU 75 OK 21 22 100 98 3.8-4.3 8622/2.9=77, 6820/3.6=62...(6) H GLY 77 - HA LEU 69 far 0 42 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3731 from aliabs.peaks (4.00, 4.00, 58.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LYS 114 + HA LYS 114 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 65 65 - 100 HA LEU 69 + HA LEU 69 OK 65 65 - 100 HA GLU 75 + HA GLU 75 OK 26 26 - 100 Peak 3732 from aliabs.peaks (1.65, 4.00, 58.65 ppm; 3.36 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 68 + HA LEU 69 OK 23 48 50 95 4.1-4.5 6685/2.9=35, ~6686=27...(20) HB VAL 71 - HA LEU 69 far 0 57 0 - 5.0-5.2 HB2 LEU 95 - HA LEU 69 far 0 57 0 - 5.2-7.5 HG2 ARG 124 - HA GLU 75 far 0 36 0 - 7.0-9.0 HB VAL 71 - HA GLU 75 far 0 30 0 - 7.3-7.8 HB2 PRO 57 - HA LYS 114 far 0 99 0 - 7.4-11.0 HB3 LEU 64 - HA LEU 69 far 0 46 0 - 8.0-9.1 HG2 ARG 124 - HA GLU 122 far 0 71 0 - 8.1-9.3 HB2 LEU 87 - HA LEU 69 far 0 32 0 - 8.5-12.4 HG13 ILE 136 - HA LYS 114 far 0 90 0 - 8.6-10.5 HB2 PRO 57 - HA LEU 69 far 0 65 0 - 9.7-12.8 HG2 ARG 124 - HA LEU 69 far 0 67 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3733 from aliabs.peaks (1.45, 4.00, 58.65 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 91 - HA LEU 69 far 0 57 0 - 5.5-6.7 HB3 LYS 123 - HA GLU 122 far 0 72 0 - 6.1-6.6 HG LEU 126 - HA GLU 75 far 0 34 0 - 6.5-9.7 HB2 LYS 76 - HA GLU 75 far 0 24 0 - 6.6-6.6 HB3 LEU 66 - HA LEU 69 far 0 60 0 - 7.1-7.7 HG LEU 126 - HA GLU 122 far 0 68 0 - 7.9-11.4 HB2 LYS 76 - HA LEU 69 far 0 46 0 - 9.7-10.8 HG12 ILE 91 - HA GLU 75 far 0 30 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3734 from aliabs.peaks (0.45, 4.00, 58.65 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.1-3.7 3.6=100 QG2 VAL 82 - HA LEU 69 far 0 63 0 - 5.8-6.5 QG2 VAL 82 - HA GLU 75 far 0 33 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 3735 from aliabs.peaks (1.05, 4.00, 58.65 ppm; 3.43 A): 1 out of 10 assignments used, quality = 1.00: * HG3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.1-3.7 3777=100, 2.9/3737=47...(23) QG2 THR 110 - HA LYS 114 far 15 97 15 - 3.8-5.6 QG2 VAL 53 - HA LYS 114 far 0 68 0 - 4.5-6.4 HG13 ILE 91 - HA LEU 69 far 0 63 0 - 4.9-6.7 QD2 LEU 116 - HA LEU 69 far 0 49 0 - 5.8-7.2 HB2 LEU 116 - HA LEU 69 far 0 68 0 - 6.7-8.9 QD2 LEU 116 - HA LYS 114 far 0 83 0 - 6.8-8.3 HB2 LEU 116 - HA LYS 114 far 0 100 0 - 7.0-8.8 HG13 ILE 91 - HA GLU 75 far 0 33 0 - 9.4-10.4 QD2 LEU 116 - HA GLU 122 far 0 53 0 - 9.9-11.7 Violated in 6 structures by 0.04 A. Peak 3736 from aliabs.peaks (1.42, 4.00, 58.65 ppm; 3.98 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 114 + HA LYS 114 OK 100 100 100 100 1.9-4.5 3788=91, 1.8/3799=74...(33) HG12 ILE 91 - HA LEU 69 far 0 57 0 - 5.5-6.7 HB3 LYS 123 - HA GLU 122 far 0 40 0 - 6.1-6.6 HG LEU 116 - HA LYS 114 far 0 81 0 - 6.5-7.6 HG LEU 116 - HA LEU 69 far 0 48 0 - 6.7-8.7 HG2 ARG 49 - HA LYS 114 far 0 63 0 - 7.8-11.7 HG2 ARG 49 - HA GLU 122 far 0 38 0 - 8.7-12.2 HG12 ILE 91 - HA GLU 75 far 0 30 0 - 9.9-10.9 Violated in 13 structures by 0.17 A. Peak 3737 from aliabs.peaks (1.49, 4.00, 58.65 ppm; 3.84 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 114 + HA LYS 114 OK 100 100 100 100 3.0-4.3 3799=87, 2.9/3777=69...(33) HB2 LYS 123 - HA GLU 122 far 0 47 0 - 5.8-6.4 HB2 LYS 76 - HA GLU 75 far 0 29 0 - 6.6-6.6 HB3 LEU 66 - HA LEU 69 far 0 41 0 - 7.1-7.7 HG3 PRO 57 - HA LYS 114 far 0 63 0 - 7.7-11.1 HG LEU 126 - HA GLU 122 far 0 36 0 - 7.9-11.4 HB3 LEU 29 - HA LEU 69 far 0 65 0 - 8.7-11.8 HG3 PRO 57 - HA LEU 69 far 0 35 0 - 9.3-11.9 HB2 LYS 76 - HA LEU 69 far 0 55 0 - 9.7-10.8 Violated in 12 structures by 0.17 A. Peak 3738 from aliabs.peaks (2.76, 4.00, 58.65 ppm; 4.11 A): 1 out of 11 assignments used, quality = 1.00: * HE2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.0-4.3 3810=76, 3784/3777=67...(25) HG3 MET 113 - HA LYS 114 far 14 92 15 - 3.2-6.7 HE2 LYS 76 - HA GLU 75 far 0 35 0 - 5.9-8.6 HE2 LYS 76 - HA LEU 69 far 0 65 0 - 6.7-10.5 HB3 TYR 119 - HA GLU 122 far 0 56 0 - 6.8-8.1 HE3 LYS 76 - HA GLU 75 far 0 36 0 - 6.9-8.7 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 7.3-9.0 HE3 LYS 76 - HA LEU 69 far 0 68 0 - 8.1-11.0 HG3 GLN 111 - HA LEU 69 far 0 48 0 - 8.1-11.4 HB3 TYR 119 - HA LYS 114 far 0 87 0 - 9.1-11.7 HB2 ASN 96 - HA LEU 69 far 0 51 0 - 9.3-11.7 Violated in 6 structures by 0.04 A. Peak 3739 from aliabs.peaks (2.82, 4.00, 58.65 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.0-4.7 3821=76, 3827/3737=73...(31) HB3 ASN 54 - HA LYS 114 far 0 71 0 - 9.5-14.0 HB2 ASN 128 - HA GLU 122 far 0 59 0 - 9.8-12.9 Violated in 6 structures by 0.08 A. Peak 3740 from aliabs.peaks (8.12, 4.00, 58.65 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA LYS 114 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3741 from aliabs.peaks (4.66, 1.65, 33.25 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HB2 LYS 114 OK 100 100 100 100 2.4-4.2 3753/1.8=93...(14) Violated in 0 structures by 0.00 A. Peak 3743 from aliabs.peaks (4.00, 1.65, 33.25 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.5-6.5 HB THR 107 - HB2 LYS 114 far 0 63 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3744 from aliabs.peaks (1.65, 1.65, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 114 + HB2 LYS 114 OK 100 100 - 100 Peak 3745 from aliabs.peaks (1.45, 1.65, 33.25 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HB2 LYS 114 far 0 95 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 3746 from aliabs.peaks (0.45, 1.65, 33.25 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3747 from aliabs.peaks (1.05, 1.65, 33.25 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 QG2 THR 110 + HB2 LYS 114 OK 61 97 65 96 2.7-5.2 9290/3789=46...(15) QG2 VAL 53 - HB2 LYS 114 poor 14 68 30 70 4.1-6.2 10699/10490=28...(8) QD2 LEU 116 - HB2 LYS 114 far 0 83 0 - 5.3-7.9 HB2 LEU 116 - HB2 LYS 114 far 0 100 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 3748 from aliabs.peaks (1.42, 1.65, 33.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.5 3.6=100 HG LEU 116 - HB2 LYS 114 far 8 81 10 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 3749 from aliabs.peaks (1.49, 1.65, 33.25 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-4.1 3.6=100 HG3 PRO 57 - HB2 LYS 114 far 0 63 0 - 5.0-9.0 HB3 LEU 66 - HB2 LYS 114 far 0 71 0 - 7.9-10.9 Violated in 5 structures by 0.07 A. Peak 3750 from aliabs.peaks (2.76, 1.65, 33.25 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.9-4.1 4.9=100 HG3 GLN 111 + HB2 LYS 114 OK 80 81 100 99 4.7-7.4 3.9/3741=96, 3762/1.8=33...(5) HG3 MET 113 + HB2 LYS 114 OK 77 92 85 99 3.7-8.5 7387/9313=84...(9) HB3 PHE 43 - HB2 LYS 114 far 0 87 0 - 9.3-12.4 HB2 ASN 54 - HB2 LYS 114 far 0 85 0 - 9.3-13.2 HB3 TYR 119 - HB2 LYS 114 far 0 87 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3751 from aliabs.peaks (2.82, 1.65, 33.25 ppm; 5.80 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.9-3.7 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 0 71 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 3752 from aliabs.peaks (8.12, 1.65, 33.25 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 LYS 114 OK 100 100 100 100 2.3-3.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 3753 from aliabs.peaks (4.66, 1.45, 33.25 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HB3 LYS 114 OK 100 100 100 100 2.6-4.3 3615=100, 3741/1.8=81...(14) Violated in 0 structures by 0.00 A. Peak 3755 from aliabs.peaks (4.00, 1.45, 33.25 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 5.4-6.6 HB THR 107 - HB3 LYS 114 far 0 63 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3756 from aliabs.peaks (1.65, 1.45, 33.25 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 57 - HB3 LYS 114 far 0 99 0 - 4.6-8.9 HB3 LEU 64 - HB3 LYS 114 far 0 78 0 - 8.6-10.4 HG13 ILE 136 - HB3 LYS 114 far 0 90 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3757 from aliabs.peaks (1.45, 1.45, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HB3 LYS 114 OK 100 100 - 100 Peak 3758 from aliabs.peaks (0.45, 1.45, 33.25 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3759 from aliabs.peaks (1.05, 1.45, 33.25 ppm; 3.74 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-2.9 2.9=100 QG2 VAL 53 + HB3 LYS 114 OK 27 68 65 62 3.3-5.6 8236/10260=24...(9) QG2 THR 110 + HB3 LYS 114 OK 23 97 25 96 3.9-6.0 9289/1.8=49, 9290/3.6=45...(14) QD2 LEU 116 - HB3 LYS 114 far 0 83 0 - 5.8-7.8 HB2 LEU 116 - HB3 LYS 114 far 0 100 0 - 6.5-9.2 Violated in 0 structures by 0.00 A. Peak 3760 from aliabs.peaks (1.42, 1.45, 33.25 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.4-4.1 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 81 0 - 5.2-7.0 HG2 ARG 49 - HB3 LYS 114 far 0 63 0 - 8.9-12.8 Violated in 5 structures by 0.01 A. Peak 3761 from aliabs.peaks (1.49, 1.45, 33.25 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 3.5-4.2 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 6 63 10 - 4.8-8.5 HB3 LEU 66 - HB3 LYS 114 far 0 71 0 - 7.7-9.9 Violated in 8 structures by 0.09 A. Peak 3763 from aliabs.peaks (2.82, 1.45, 33.25 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.5-4.5 4.9=100 HB3 ASN 54 - HB3 LYS 114 far 0 71 0 - 7.4-12.7 Violated in 0 structures by 0.00 A. Peak 3764 from aliabs.peaks (8.12, 1.45, 33.25 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.1-3.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 3766 from aliabs.peaks (4.00, 0.45, 24.49 ppm; 4.60 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.1-3.7 3.6=100 HA GLU 81 + QG2 VAL 82 OK 49 49 100 100 5.0-5.4 3.6/6896=80, 2.9/8776=69...(22) HA LEU 69 - QG2 VAL 82 far 0 87 0 - 5.8-6.5 HA MET 113 - HG2 LYS 114 far 0 100 0 - 6.1-7.7 HA GLU 75 - QG2 VAL 82 far 0 71 0 - 6.2-6.9 HB3 SER 127 - QG2 VAL 82 far 0 90 0 - 6.9-9.3 HA MET 113 - QG2 VAL 82 far 0 90 0 - 8.5-10.6 HB THR 107 - HG2 LYS 114 far 0 63 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 3767 from aliabs.peaks (1.65, 0.45, 24.49 ppm; 3.61 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 87 + QG2 VAL 82 OK 35 46 75 100 1.9-4.9 1.8/11009=56...(39) HB2 PRO 57 - HG2 LYS 114 far 0 99 0 - 5.6-10.6 HG2 ARG 89 - QG2 VAL 82 far 0 79 0 - 6.5-9.4 HB VAL 71 - QG2 VAL 82 far 0 79 0 - 7.7-8.2 HG2 ARG 124 - QG2 VAL 82 far 0 90 0 - 8.1-10.1 HB2 LEU 95 - QG2 VAL 82 far 0 79 0 - 8.6-11.5 HG13 ILE 136 - HG2 LYS 114 far 0 90 0 - 8.6-12.8 HB2 MET 68 - QG2 VAL 82 far 0 67 0 - 8.7-9.3 HB3 LEU 64 - HG2 LYS 114 far 0 78 0 - 8.8-12.3 HG13 ILE 136 - QG2 VAL 82 far 0 77 0 - 9.2-10.1 HD3 LYS 93 - QG2 VAL 82 far 0 80 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3768 from aliabs.peaks (1.45, 0.45, 24.49 ppm; 3.88 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.8 2.9=100 HG12 ILE 91 + QG2 VAL 82 OK 79 79 100 100 3.1-3.8 2.1/8813=75...(26) HB2 LYS 76 + QG2 VAL 82 OK 65 65 100 100 2.7-4.0 1.8/8801=76...(22) HG LEU 126 - QG2 VAL 82 far 0 86 0 - 5.5-9.3 HG3 LYS 86 - QG2 VAL 82 far 0 85 0 - 7.4-8.9 HB3 LEU 66 - HG2 LYS 114 far 0 95 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3769 from aliabs.peaks (0.45, 0.45, 24.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 114 + HG2 LYS 114 OK 100 100 - 100 QG2 VAL 82 + QG2 VAL 82 OK 85 85 - 100 Peak 3770 from aliabs.peaks (1.05, 0.45, 24.49 ppm; 3.07 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 91 + QG2 VAL 82 OK 85 85 100 99 2.5-3.9 2.1/8813=51...(25) QG2 THR 110 + HG2 LYS 114 OK 33 97 40 85 2.0-5.7 9290/2.9=35...(12) QG2 VAL 53 - HG2 LYS 114 poor 14 68 20 - 2.7-6.9 QD2 LEU 116 - HG2 LYS 114 far 0 83 0 - 6.9-9.4 HB2 LEU 116 - QG2 VAL 82 far 0 91 0 - 7.6-9.7 HB2 LEU 116 - HG2 LYS 114 far 0 100 0 - 8.0-10.5 QD2 LEU 116 - QG2 VAL 82 far 0 69 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 3771 from aliabs.peaks (1.42, 0.45, 24.49 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 91 + QG2 VAL 82 OK 79 79 100 100 3.1-3.8 2.1/8813=63...(25) HG LEU 116 - HG2 LYS 114 far 0 81 0 - 6.7-8.9 HG2 ARG 49 - HG2 LYS 114 far 0 63 0 - 9.1-14.0 HG LEU 116 - QG2 VAL 82 far 0 67 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3772 from aliabs.peaks (1.49, 0.45, 24.49 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LYS 76 + QG2 VAL 82 OK 77 77 100 100 2.7-4.0 1.8/8801=67, 3.0/9943=40...(22) HG3 PRO 57 - HG2 LYS 114 far 0 63 0 - 5.4-9.4 HG LEU 126 - QG2 VAL 82 far 0 49 0 - 5.5-9.3 HG3 LYS 86 - QG2 VAL 82 far 0 51 0 - 7.4-8.9 HB3 LEU 66 - HG2 LYS 114 far 0 71 0 - 9.3-12.4 QB ALA 134 - QG2 VAL 82 far 0 87 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3773 from aliabs.peaks (2.76, 0.45, 24.49 ppm; 4.38 A): 3 out of 9 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.1-4.0 3.7=100 HE3 LYS 76 + QG2 VAL 82 OK 86 90 95 100 3.8-5.4 3.0/8664=63...(21) HE2 LYS 76 + QG2 VAL 82 OK 75 88 85 100 3.5-5.5 3.0/8664=63...(20) HG3 GLN 111 - HG2 LYS 114 poor 11 81 30 44 4.3-8.5 3.9/8822=20...(5) HG3 MET 113 - HG2 LYS 114 far 9 92 10 - 4.0-9.6 HB3 ASN 84 - QG2 VAL 82 far 0 49 0 - 6.3-7.7 HB2 ASN 54 - HG2 LYS 114 far 0 85 0 - 6.9-12.8 HG3 MET 113 - QG2 VAL 82 far 0 79 0 - 7.9-10.9 HB3 PHE 43 - HG2 LYS 114 far 0 87 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 3774 from aliabs.peaks (2.82, 0.45, 24.49 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.7 3.7=100 HB3 ASN 84 - QG2 VAL 82 far 0 54 0 - 6.3-7.7 HB3 ASN 54 - HG2 LYS 114 far 0 71 0 - 7.8-13.8 HB2 ASN 139 - QG2 VAL 82 far 0 87 0 - 9.8-10.8 HB3 ASN 139 - QG2 VAL 82 far 0 77 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3777 from aliabs.peaks (4.00, 1.05, 24.49 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.1-3.7 3.6=100 HA MET 113 - HG3 LYS 114 far 0 100 0 - 5.6-7.8 Violated in 1 structures by 0.00 A. Peak 3778 from aliabs.peaks (1.65, 1.05, 24.49 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 PRO 57 - HG3 LYS 114 far 5 99 5 - 4.6-10.4 HG13 ILE 136 - HG3 LYS 114 far 0 90 0 - 7.6-11.9 HB3 LEU 64 - HG3 LYS 114 far 0 78 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 3779 from aliabs.peaks (1.45, 1.05, 24.49 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 LEU 66 - HG3 LYS 114 far 0 95 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3780 from aliabs.peaks (0.45, 1.05, 24.49 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3781 from aliabs.peaks (1.05, 1.05, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 114 + HG3 LYS 114 OK 100 100 - 100 Peak 3782 from aliabs.peaks (1.42, 1.05, 24.49 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 116 - HG3 LYS 114 far 0 81 0 - 7.2-9.0 HG2 ARG 49 - HG3 LYS 114 far 0 63 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3783 from aliabs.peaks (1.49, 1.05, 24.49 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-2.7 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 63 0 - 5.1-10.8 HB3 LEU 66 - HG3 LYS 114 far 0 71 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3784 from aliabs.peaks (2.76, 1.05, 24.49 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.6-4.0 3.7=100 HG3 MET 113 - HG3 LYS 114 far 9 92 10 - 2.8-9.0 HG3 GLN 111 - HG3 LYS 114 far 0 81 0 - 5.8-8.7 HB2 ASN 54 - HG3 LYS 114 far 0 85 0 - 8.2-13.4 HB3 PHE 43 - HG3 LYS 114 far 0 87 0 - 9.8-13.9 Violated in 4 structures by 0.01 A. Peak 3785 from aliabs.peaks (2.82, 1.05, 24.49 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-4.1 3.7=100 HB3 ASN 54 - HG3 LYS 114 far 0 71 0 - 6.5-14.0 Violated in 1 structures by 0.00 A. Peak 3788 from aliabs.peaks (4.00, 1.42, 29.04 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.9-4.5 3736=100, 3737/1.8=87...(34) HA MET 113 - HD2 LYS 114 far 0 100 0 - 6.2-8.9 HB THR 107 - HD2 LYS 114 far 0 63 0 - 9.4-12.4 Violated in 6 structures by 0.04 A. Peak 3789 from aliabs.peaks (1.65, 1.42, 29.04 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.5 3748=93, 3800/1.8=71...(40) HB2 PRO 57 - HD2 LYS 114 far 0 99 0 - 6.7-9.7 HG13 ILE 136 - HD2 LYS 114 far 0 90 0 - 7.9-12.3 HB3 LEU 64 - HD2 LYS 114 far 0 78 0 - 9.6-12.6 Violated in 7 structures by 0.03 A. Peak 3790 from aliabs.peaks (1.45, 1.42, 29.04 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.4-4.1 3.6=100 Violated in 5 structures by 0.01 A. Peak 3791 from aliabs.peaks (0.45, 1.42, 29.04 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3792 from aliabs.peaks (1.05, 1.42, 29.04 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 + HD2 LYS 114 OK 69 97 75 94 1.9-4.6 9290=58, 10638/1.8=49...(14) QG2 VAL 53 - HD2 LYS 114 far 3 68 5 - 4.2-7.7 QD2 LEU 116 - HD2 LYS 114 far 0 83 0 - 7.9-10.1 HB2 LEU 116 - HD2 LYS 114 far 0 100 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 3793 from aliabs.peaks (1.42, 1.42, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 114 + HD2 LYS 114 OK 100 100 - 100 Peak 3794 from aliabs.peaks (1.49, 1.42, 29.04 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - HD2 LYS 114 far 0 63 0 - 6.2-10.5 Violated in 0 structures by 0.00 A. Peak 3795 from aliabs.peaks (2.76, 1.42, 29.04 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 - HD2 LYS 114 far 0 81 0 - 5.1-8.3 HG3 MET 113 - HD2 LYS 114 far 0 92 0 - 5.8-10.2 HB2 ASN 54 - HD2 LYS 114 far 0 85 0 - 6.7-13.8 Violated in 0 structures by 0.00 A. Peak 3796 from aliabs.peaks (2.82, 1.42, 29.04 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 54 - HD2 LYS 114 far 0 71 0 - 8.4-15.2 Violated in 0 structures by 0.00 A. Peak 3799 from aliabs.peaks (4.00, 1.49, 29.04 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.0-4.3 3737=100, 3736/1.8=77...(35) HA MET 113 - HD3 LYS 114 far 0 100 0 - 7.3-8.2 Violated in 10 structures by 0.06 A. Peak 3800 from aliabs.peaks (1.65, 1.49, 29.04 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.1-4.1 3749=87, 3789/1.8=72...(39) HB2 PRO 57 - HD3 LYS 114 far 0 99 0 - 6.9-10.0 HG13 ILE 136 - HD3 LYS 114 far 0 90 0 - 8.3-10.6 Violated in 13 structures by 0.25 A. Peak 3801 from aliabs.peaks (1.45, 1.49, 29.04 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.5-4.2 3.6=100 Violated in 8 structures by 0.09 A. Peak 3802 from aliabs.peaks (0.45, 1.49, 29.04 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3803 from aliabs.peaks (1.05, 1.49, 29.04 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-2.7 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 93 97 100 96 2.2-3.8 10638=58, 9290/1.8=54...(14) QG2 VAL 53 - HD3 LYS 114 far 0 68 0 - 5.1-8.1 QD2 LEU 116 - HD3 LYS 114 far 0 83 0 - 8.7-10.5 HB2 LEU 116 - HD3 LYS 114 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3804 from aliabs.peaks (1.42, 1.49, 29.04 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 - HD3 LYS 114 far 0 81 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3805 from aliabs.peaks (1.49, 1.49, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 114 + HD3 LYS 114 OK 100 100 - 100 Peak 3806 from aliabs.peaks (2.76, 1.49, 29.04 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 MET 113 - HD3 LYS 114 far 0 92 0 - 4.9-9.3 HG3 GLN 111 - HD3 LYS 114 far 0 81 0 - 5.8-7.8 HB2 ASN 54 - HD3 LYS 114 far 0 85 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 3807 from aliabs.peaks (2.82, 1.49, 29.04 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 54 - HD3 LYS 114 far 0 71 0 - 8.2-15.4 Violated in 0 structures by 0.00 A. Peak 3809 from aliabs.peaks (7.38, 2.76, 41.80 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-5.6 3.0/3738=100...(33) H ASP 41 + HB2 ASP 41 OK 92 92 100 100 2.2-3.6 3.8=100 H GLY 77 + HE3 LYS 76 OK 71 73 100 98 5.4-7.6 3.6/2247=48, 6820/7.4=47...(10) H GLY 77 + HE2 LYS 76 OK 66 68 100 97 6.3-7.6 6820/7.4=47, 3.6/2247=45...(10) Violated in 0 structures by 0.00 A. Peak 3810 from aliabs.peaks (4.00, 2.76, 41.80 ppm; 4.26 A): 1 out of 11 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.0-4.3 3738=100, 3739/1.8=74...(27) HA GLU 37 - HB2 ASP 41 poor 18 59 55 54 3.8-6.1 6289/3.8=28, 4.9/796=20...(5) HA MET 113 - HE2 LYS 114 far 15 100 15 - 4.6-8.7 HA GLU 75 - HE2 LYS 76 far 0 79 0 - 5.9-8.6 HA LEU 69 - HE2 LYS 76 far 0 94 0 - 6.7-10.5 HA GLU 75 - HE3 LYS 76 far 0 84 0 - 6.9-8.7 HA LEU 69 - HE3 LYS 76 far 0 98 0 - 8.1-11.0 HB THR 107 - HE2 LYS 114 far 0 63 0 - 8.2-13.7 HA GLU 81 - HE3 LYS 76 far 0 60 0 - 8.4-11.5 HA LYS 123 - HB2 ASP 41 far 0 49 0 - 9.0-13.4 HA GLU 81 - HE2 LYS 76 far 0 55 0 - 9.5-12.0 Violated in 2 structures by 0.01 A. Peak 3811 from aliabs.peaks (1.65, 2.76, 41.80 ppm; 3.77 A): 3 out of 18 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.9-4.1 3789/3.0=65, 3800/3.0=64...(32) HB2 LEU 87 + HE3 LYS 76 OK 48 57 90 95 2.8-6.7 3.1/8900=31, 3.2/8894=25...(29) HB2 LEU 87 + HE2 LYS 76 OK 27 52 55 95 3.0-8.0 3.2/8894=25, 3.1/8900=24...(29) HG2 ARG 89 - HE2 LYS 76 far 0 86 0 - 5.0-9.8 HG2 ARG 89 - HE3 LYS 76 far 0 91 0 - 5.6-8.7 HB2 PRO 57 - HE2 LYS 114 far 0 99 0 - 6.2-11.2 HD3 LYS 93 - HE3 LYS 76 far 0 93 0 - 6.8-12.0 HD3 LYS 93 - HE2 LYS 76 far 0 88 0 - 7.3-11.2 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 7.4-10.7 HG13 ILE 136 - HE2 LYS 114 far 0 90 0 - 7.5-12.4 HD3 LYS 48 - HB2 ASP 41 far 0 68 0 - 7.5-12.5 HD2 LYS 48 - HB2 ASP 41 far 0 82 0 - 7.7-11.4 HB2 MET 68 - HE2 LYS 76 far 0 75 0 - 8.0-11.6 HB VAL 71 - HE3 LYS 76 far 0 91 0 - 8.5-11.1 HB2 LEU 95 - HE2 LYS 76 far 0 86 0 - 8.7-13.6 HB3 LEU 64 - HE2 LYS 114 far 0 78 0 - 8.8-12.8 HB2 MET 68 - HE3 LYS 76 far 0 80 0 - 9.3-12.5 HB2 LEU 95 - HE3 LYS 76 far 0 91 0 - 9.7-14.9 Violated in 1 structures by 0.00 A. Peak 3813 from aliabs.peaks (0.45, 2.76, 41.80 ppm; 3.43 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.0 3.7=81, 3824/1.8=76...(22) QG2 VAL 82 + HE3 LYS 76 OK 52 97 55 97 3.8-5.4 11568/3.9=39...(19) QG2 VAL 82 + HE2 LYS 76 OK 45 93 50 97 3.5-5.5 11568/3.9=39...(18) Violated in 4 structures by 0.01 A. Peak 3814 from aliabs.peaks (1.05, 2.76, 41.80 ppm; 3.29 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.6-4.0 3784=83, 3825/1.8=53...(21) QG2 THR 110 + HE2 LYS 114 OK 48 97 55 90 1.9-5.4 9290/3.0=40...(15) HG13 ILE 91 - HE2 LYS 76 far 5 93 5 - 4.0-7.0 QG2 VAL 53 - HE2 LYS 114 far 3 68 5 - 3.8-8.4 HG13 ILE 91 - HE3 LYS 76 far 0 97 0 - 4.9-7.4 HB2 LEU 116 - HE2 LYS 114 far 0 100 0 - 7.8-11.5 QD2 LEU 116 - HB2 ASP 41 far 0 73 0 - 8.0-9.4 QD2 LEU 116 - HE2 LYS 114 far 0 83 0 - 8.0-9.8 QG2 VAL 53 - HB2 ASP 41 far 0 59 0 - 9.4-11.6 Violated in 9 structures by 0.07 A. Peak 3815 from aliabs.peaks (1.42, 2.76, 41.80 ppm; 3.36 A): 1 out of 11 assignments used, quality = 1.00: * HD2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HE2 LYS 76 poor 17 86 20 - 3.9-6.9 HG12 ILE 91 - HE3 LYS 76 far 5 91 5 - 4.2-6.7 HG LEU 116 - HE2 LYS 114 far 0 81 0 - 7.7-9.5 HG3 LYS 93 - HE2 LYS 76 far 0 93 0 - 8.2-10.4 HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 8.2-12.1 HG3 LYS 93 - HE3 LYS 76 far 0 97 0 - 8.3-12.0 HG2 LYS 36 - HB2 ASP 41 far 0 68 0 - 8.5-11.5 HG2 LYS 48 - HB2 ASP 41 far 0 77 0 - 8.8-13.2 HG2 ARG 49 - HB2 ASP 41 far 0 54 0 - 9.5-13.7 HG2 ARG 49 - HE2 LYS 114 far 0 63 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3816 from aliabs.peaks (1.49, 2.76, 41.80 ppm; 3.86 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 + HE3 LYS 76 OK 90 90 100 100 2.2-4.4 5.1=44, 1.8/2331=27...(41) HB2 LYS 76 + HE2 LYS 76 OK 80 85 95 100 3.0-5.2 5.1=44, ~2296=27...(41) HG3 PRO 57 - HE2 LYS 114 far 0 63 0 - 6.4-10.7 HB2 LYS 123 - HB2 ASP 41 far 0 66 0 - 8.2-12.0 HG3 LYS 86 - HE3 LYS 76 far 0 62 0 - 9.2-12.0 HG3 LYS 86 - HE2 LYS 76 far 0 58 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3817 from aliabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 95 95 - 100 HB2 ASP 41 + HB2 ASP 41 OK 90 90 - 100 Peak 3818 from aliabs.peaks (2.82, 2.76, 41.80 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 + HB2 ASP 41 OK 71 71 100 100 1.8-1.8 1.8=100 HB2 ASP 40 - HB2 ASP 41 far 0 91 0 - 5.6-7.2 HB3 ASN 54 - HE2 LYS 114 far 0 71 0 - 7.2-15.7 HB3 ASN 84 - HE3 LYS 76 far 0 65 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 3820 from aliabs.peaks (7.38, 2.82, 41.80 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-4.8 7409/3827=82...(27) Violated in 0 structures by 0.00 A. Peak 3821 from aliabs.peaks (4.00, 2.82, 41.80 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-4.7 3739=100, 3738/1.8=90...(32) HA MET 113 - HE3 LYS 114 poor 20 100 25 79 4.5-8.0 3.6/3820=62, 9320/3.7=13...(8) HB THR 107 - HE3 LYS 114 far 0 63 0 - 8.5-13.3 HA VAL 63 - HE3 LYS 114 far 0 78 0 - 9.4-15.4 Violated in 6 structures by 0.04 A. Peak 3822 from aliabs.peaks (1.65, 2.82, 41.80 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-3.7 2.9/3824=80...(36) HB2 PRO 57 - HE3 LYS 114 far 5 99 5 - 4.7-10.6 HG13 ILE 136 - HE3 LYS 114 far 0 90 0 - 6.4-11.9 HB3 LEU 64 - HE3 LYS 114 far 0 78 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 3824 from aliabs.peaks (0.45, 2.82, 41.80 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.3-3.7 3.7=97, 2.9/3826=71...(25) Violated in 1 structures by 0.00 A. Peak 3825 from aliabs.peaks (1.05, 2.82, 41.80 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-4.1 3.7=81, 1.8/3824=75...(23) QG2 THR 110 + HE3 LYS 114 OK 66 97 75 90 2.6-5.7 9290/3826=45...(12) QG2 VAL 53 - HE3 LYS 114 far 7 68 10 - 4.2-8.1 HB2 LEU 116 - HE3 LYS 114 far 0 100 0 - 7.6-10.7 QD2 LEU 116 - HE3 LYS 114 far 0 83 0 - 7.9-9.5 Violated in 2 structures by 0.01 A. Peak 3826 from aliabs.peaks (1.42, 2.82, 41.80 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 116 - HE3 LYS 114 far 0 81 0 - 7.6-9.0 HG2 ARG 49 - HE3 LYS 114 far 0 63 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3827 from aliabs.peaks (1.49, 2.82, 41.80 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 57 - HE3 LYS 114 far 0 63 0 - 5.1-11.3 HB3 LEU 66 - HE3 LYS 114 far 0 71 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3828 from aliabs.peaks (2.76, 2.82, 41.80 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 111 - HE3 LYS 114 far 4 81 5 - 3.3-9.3 HG3 MET 113 - HE3 LYS 114 far 0 92 0 - 4.3-9.5 HB2 ASN 54 - HE3 LYS 114 far 0 85 0 - 7.3-15.0 HB3 PHE 43 - HE3 LYS 114 far 0 87 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 3829 from aliabs.peaks (2.82, 2.82, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 114 + HE3 LYS 114 OK 100 100 - 100 Peak 3831 from aliabs.peaks (8.12, 4.53, 60.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA TYR 115 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3832 from aliabs.peaks (4.53, 4.53, 60.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HA TYR 115 OK 100 100 - 100 Peak 3833 from aliabs.peaks (2.95, 4.53, 60.60 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 TYR 119 - HA TYR 115 far 0 93 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 3834 from aliabs.peaks (2.69, 4.53, 60.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + HA TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 PHE 43 - HA TYR 115 far 0 100 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3835 from aliabs.peaks (7.31, 4.53, 60.60 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + HA TYR 115 OK 100 100 100 100 2.2-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 3839 from aliabs.peaks (8.12, 2.95, 41.12 ppm; 6.37 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3840 from aliabs.peaks (4.53, 2.95, 41.12 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3841 from aliabs.peaks (2.95, 2.95, 41.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HB2 TYR 115 OK 100 100 - 100 Peak 3842 from aliabs.peaks (2.69, 2.95, 41.12 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + HB2 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 43 - HB2 TYR 115 far 5 100 5 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 3843 from aliabs.peaks (7.31, 2.95, 41.12 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB2 TYR 115 far 0 100 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3848 from aliabs.peaks (4.53, 2.69, 41.12 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3849 from aliabs.peaks (2.95, 2.69, 41.12 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 115 + HB3 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 119 - HB3 TYR 115 far 0 93 0 - 6.3-9.0 HB3 PHE 67 - HB3 TYR 115 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3850 from aliabs.peaks (2.69, 2.69, 41.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 115 + HB3 TYR 115 OK 100 100 - 100 Peak 3851 from aliabs.peaks (7.31, 2.69, 41.12 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB3 TYR 115 far 0 100 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 3855 from aliabs.peaks (4.72, 4.72, 54.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HA LEU 116 OK 100 100 - 100 HA ARG 55 + HA ARG 55 OK 75 75 - 100 Peak 3856 from aliabs.peaks (1.05, 4.72, 54.64 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 116 + HA LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 116 + HA LEU 116 OK 81 81 100 100 2.1-3.0 3.9=100 QG2 VAL 53 + HA ARG 55 OK 47 48 100 98 5.9-7.3 ~10618=86, ~8239=52...(6) QG2 VAL 53 - HA LEU 116 lone 4 65 100 7 5.5-7.3 9862/3857=5 HG3 LYS 114 - HA ARG 55 far 0 84 0 - 8.3-13.5 HG3 LYS 114 - HA LEU 116 far 0 100 0 - 8.7-9.8 QG2 THR 110 - HA LEU 116 far 0 97 0 - 9.1-10.3 QD2 LEU 116 - HA ARG 55 far 0 61 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 3859 from aliabs.peaks (1.01, 4.72, 54.64 ppm; 6.80 A): 4 out of 10 assignments used, quality = 1.00: * QD1 LEU 116 + HA LEU 116 OK 100 100 100 100 3.8-4.1 4.0=100 QD2 LEU 69 + HA LEU 116 OK 74 93 100 79 6.0-7.6 2046/3.6=35, 3867/3.0=30...(6) QD2 LEU 116 + HA LEU 116 OK 63 63 100 100 2.1-3.0 3.9=100 QG2 VAL 53 + HA ARG 55 OK 57 59 100 97 5.9-7.3 ~10618=86, ~8239=52...(5) QG2 VAL 53 - HA LEU 116 lone 7 78 100 9 5.5-7.3 9862/3857=6, 3875/3.0=1 HB2 LEU 39 - HA LEU 116 far 0 68 0 - 8.8-11.0 QD1 LEU 29 - HA LEU 116 far 0 63 0 - 9.1-11.4 QD2 LEU 116 - HA ARG 55 far 0 46 0 - 9.6-12.3 HB2 LEU 39 - HA ARG 55 far 0 50 0 - 9.9-14.4 QD1 LEU 29 - HA ARG 55 far 0 46 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3860 from aliabs.peaks (1.03, 4.72, 54.64 ppm; 6.80 A): 5 out of 10 assignments used, quality = 1.00: * QD2 LEU 116 + HA LEU 116 OK 100 100 100 100 2.1-3.0 3.9=100 HB2 LEU 116 + HA LEU 116 OK 81 81 100 100 2.2-3.0 3.0=100 QG2 VAL 53 + HA ARG 55 OK 80 82 100 98 5.9-7.3 ~10618=86, ~8239=52...(6) QD2 LEU 69 + HA LEU 116 OK 72 93 100 77 6.0-7.6 2046/3.6=35, 3888/4.0=25...(6) QD1 LEU 116 + HA LEU 116 OK 63 63 100 100 3.8-4.1 4.0=100 QG2 VAL 53 - HA LEU 116 lone 10 99 100 10 5.5-7.3 9862/3857=7 HG3 LYS 114 - HA ARG 55 far 0 63 0 - 8.3-13.5 HG3 LYS 114 - HA LEU 116 far 0 83 0 - 8.7-9.8 QG2 THR 110 - HA LEU 116 far 0 97 0 - 9.1-10.3 QD2 LEU 116 - HA ARG 55 far 0 84 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 3863 from aliabs.peaks (4.72, 1.05, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3864 from aliabs.peaks (1.05, 1.05, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 116 + HB2 LEU 116 OK 100 100 - 100 Peak 3865 from aliabs.peaks (0.67, 1.05, 44.12 ppm; 5.15 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + HB2 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 66 + HB2 LEU 116 OK 73 92 80 100 5.1-7.4 ~9393=63, ~9393=63...(29) QD2 LEU 64 - HB2 LEU 116 poor 17 85 20 - 5.7-8.1 QD2 LEU 39 - HB2 LEU 116 poor 15 73 20 - 5.3-7.3 QD1 ILE 83 - HB2 LEU 116 far 0 98 0 - 7.0-9.5 QD1 LEU 126 - HB2 LEU 116 far 0 71 0 - 7.1-9.5 QD1 ILE 56 - HB2 LEU 116 far 0 73 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 3867 from aliabs.peaks (1.01, 1.05, 44.12 ppm; 4.46 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.1-2.9 3.1=100 QD2 LEU 69 + HB2 LEU 116 OK 69 93 75 99 3.7-6.4 ~10228=46, ~10296=44...(25) QD2 LEU 116 + HB2 LEU 116 OK 63 63 100 100 2.0-3.2 3.2=100 QG2 VAL 53 - HB2 LEU 116 far 0 78 0 - 6.9-8.4 QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 7.8-10.8 HB2 LEU 39 - HB2 LEU 116 far 0 68 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3868 from aliabs.peaks (1.03, 1.05, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: HB2 LEU 116 + HB2 LEU 116 OK 81 81 - 100 Reference assignment not found: QD2 LEU 116 - HB2 LEU 116 Peak 3870 from aliabs.peaks (8.38, 0.67, 44.12 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.8-4.0 3.9=100 H TYR 117 + HB3 LEU 116 OK 73 73 100 100 3.5-4.5 4.5=100 H GLU 75 - HB3 LEU 116 far 0 68 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3871 from aliabs.peaks (4.72, 0.67, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3872 from aliabs.peaks (1.05, 0.67, 44.12 ppm; 5.92 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 116 + HB3 LEU 116 OK 81 81 100 100 2.1-3.2 3.2=100 QG2 VAL 53 - HB3 LEU 116 far 3 65 5 - 6.8-8.7 HG3 LYS 114 - HB3 LEU 116 far 0 100 0 - 8.6-11.0 QG2 THR 110 - HB3 LEU 116 far 0 97 0 - 8.9-10.6 HG13 ILE 91 - HB3 LEU 116 far 0 98 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 3873 from aliabs.peaks (0.67, 0.67, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 116 + HB3 LEU 116 OK 100 100 - 100 Peak 3875 from aliabs.peaks (1.01, 0.67, 44.12 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.9-2.8 3.1=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 4.4-6.4 ~10228=91, ~10296=88...(25) QD2 LEU 116 + HB3 LEU 116 OK 63 63 100 100 2.1-3.2 3.2=100 QG2 VAL 53 - HB3 LEU 116 lone 5 78 35 17 6.8-8.7 10214/10724=6...(4) QD1 LEU 29 - HB3 LEU 116 far 0 63 0 - 8.2-10.4 HB2 LEU 39 - HB3 LEU 116 far 0 68 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 3876 from aliabs.peaks (1.03, 0.67, 44.12 ppm; 6.48 A): 4 out of 7 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 4.4-6.4 ~10228=86, ~10296=84...(25) HB2 LEU 116 + HB3 LEU 116 OK 81 81 100 100 1.8-1.8 1.8=100 QD1 LEU 116 + HB3 LEU 116 OK 63 63 100 100 1.9-2.8 3.1=100 QG2 VAL 53 - HB3 LEU 116 far 10 99 10 - 6.8-8.7 HG3 LYS 114 - HB3 LEU 116 far 0 83 0 - 8.6-11.0 QG2 THR 110 - HB3 LEU 116 far 0 97 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3877 from aliabs.peaks (8.40, 0.67, 44.12 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + HB3 LEU 116 OK 100 100 100 100 3.5-4.5 4.5=100 H LEU 116 + HB3 LEU 116 OK 73 73 100 100 2.8-4.0 3.9=100 H GLU 75 - HB3 LEU 116 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3880 from aliabs.peaks (1.05, 1.40, 26.69 ppm; 4.70 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 116 + HG LEU 116 OK 81 81 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 far 10 65 15 - 5.1-6.9 QG2 VAL 53 - HG2 ARG 49 far 0 59 0 - 6.4-8.7 HG3 LYS 114 - HG LEU 116 far 0 100 0 - 7.2-9.0 QG2 THR 110 - HG LEU 116 far 0 97 0 - 7.6-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 74 0 - 8.6-10.2 HG3 LYS 114 - HG2 ARG 49 far 0 96 0 - 9.3-13.7 HB2 LEU 116 - HG2 ARG 49 far 0 96 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3881 from aliabs.peaks (0.67, 1.40, 26.69 ppm; 4.33 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 116 + HG LEU 116 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 87 92 95 100 3.3-5.3 ~9393=61, ~9393=59...(27) QD2 LEU 64 + HG LEU 116 OK 26 85 50 61 4.3-6.3 10624/2.1=19...(8) QD2 LEU 39 - HG LEU 116 poor 11 73 30 48 4.5-6.0 8121/2.1=24, 3889/2.1=15...(6) QD1 ILE 56 - HG LEU 116 far 0 73 0 - 6.7-9.2 QD1 ILE 83 - HG LEU 116 far 0 98 0 - 8.6-10.3 QD1 LEU 126 - HG LEU 116 far 0 71 0 - 9.2-11.4 QD2 LEU 66 - HG2 ARG 49 far 0 85 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3882 from aliabs.peaks (1.40, 1.40, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 116 + HG LEU 116 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 94 94 - 100 Peak 3883 from aliabs.peaks (1.01, 1.40, 26.69 ppm; 3.83 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 74 93 80 99 3.5-5.3 ~10228=46, ~10296=43...(28) QD2 LEU 116 + HG LEU 116 OK 63 63 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 far 0 78 0 - 5.1-6.9 QG2 VAL 53 - HG2 ARG 49 far 0 71 0 - 6.4-8.7 QD1 LEU 29 - HG LEU 116 far 0 63 0 - 7.1-9.4 HB2 LEU 39 - HG LEU 116 far 0 68 0 - 7.5-10.5 QD2 LEU 116 - HG2 ARG 49 far 0 57 0 - 8.6-10.2 QD1 LEU 116 - HG2 ARG 49 far 0 96 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3884 from aliabs.peaks (1.03, 1.40, 26.69 ppm; 4.82 A): 4 out of 12 assignments used, quality = 1.00: * QD2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 93 93 100 100 3.5-5.3 ~10228=69, ~10296=66...(29) HB2 LEU 116 + HG LEU 116 OK 81 81 100 100 2.4-3.0 3.0=100 QD1 LEU 116 + HG LEU 116 OK 63 63 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 poor 20 99 20 - 5.1-6.9 QG2 VAL 53 - HG2 ARG 49 far 0 95 0 - 6.4-8.7 HG3 LYS 114 - HG LEU 116 far 0 83 0 - 7.2-9.0 QG2 THR 110 - HG LEU 116 far 0 97 0 - 7.6-9.3 QD2 LEU 116 - HG2 ARG 49 far 0 96 0 - 8.6-10.2 HG3 LYS 114 - HG2 ARG 49 far 0 76 0 - 9.3-13.7 HB2 LEU 116 - HG2 ARG 49 far 0 74 0 - 9.7-12.4 QD1 LEU 116 - HG2 ARG 49 far 0 57 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3886 from aliabs.peaks (8.38, 1.01, 27.97 ppm; 6.31 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.8-3.9 4.6=100 H TYR 117 + QD1 LEU 116 OK 72 73 100 99 5.3-5.7 4.5/7445=48...(10) H GLU 75 - QD1 LEU 116 far 0 68 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3887 from aliabs.peaks (4.72, 1.01, 27.97 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.8-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 3888 from aliabs.peaks (1.05, 1.01, 27.97 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.9 3.1=100 QD2 LEU 116 + QD1 LEU 116 OK 81 81 100 100 1.9-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 0 65 0 - 5.8-7.3 HG13 ILE 91 - QD1 LEU 116 far 0 98 0 - 7.0-9.3 HG3 LYS 114 - QD1 LEU 116 far 0 100 0 - 7.2-9.2 QG2 THR 110 - QD1 LEU 116 far 0 97 0 - 7.2-8.8 HG2 ARG 35 - QD1 LEU 116 far 0 100 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3889 from aliabs.peaks (0.67, 1.01, 27.97 ppm; 3.41 A): 4 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 1.9-2.8 3.1=100 QD2 LEU 66 + QD1 LEU 116 OK 92 92 100 100 3.3-4.1 2.1/9393=69...(28) QD2 LEU 64 + QD1 LEU 116 OK 61 85 85 84 3.4-4.4 11376/10228=43...(14) QD2 LEU 39 + QD1 LEU 116 OK 52 73 85 83 3.9-4.6 11497/10690=18...(20) QD1 ILE 56 - QD1 LEU 116 far 0 73 0 - 5.7-8.1 QD1 ILE 83 - QD1 LEU 116 far 0 98 0 - 6.8-7.9 QD1 LEU 126 - QD1 LEU 116 far 0 71 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 3890 from aliabs.peaks (1.40, 1.01, 27.97 ppm; 3.40 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 + QD1 LEU 116 OK 82 83 100 99 2.3-3.8 3.2/10228=48...(33) HB3 LEU 39 - QD1 LEU 116 far 0 65 0 - 7.1-8.5 HD2 LYS 114 - QD1 LEU 116 far 0 81 0 - 7.5-10.0 HB2 ARG 109 - QD1 LEU 116 far 0 93 0 - 7.5-9.6 HB VAL 82 - QD1 LEU 116 far 0 96 0 - 7.8-9.1 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 8.7-11.1 HG LEU 132 - QD1 LEU 116 far 0 68 0 - 9.5-11.8 HG2 ARG 49 - QD1 LEU 116 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3891 from aliabs.peaks (1.01, 1.01, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 116 + QD1 LEU 116 OK 100 100 - 100 Peak 3892 from aliabs.peaks (1.03, 1.01, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: QD1 LEU 116 + QD1 LEU 116 OK 63 63 - 100 Reference assignment not found: QD2 LEU 116 - QD1 LEU 116 Peak 3893 from aliabs.peaks (8.40, 1.01, 27.97 ppm; 4.95 A): 2 out of 3 assignments used, quality = 0.99: * H TYR 117 + QD1 LEU 116 OK 98 100 100 98 5.3-5.7 7454=51, 9386/10684=49...(10) H LEU 116 + QD1 LEU 116 OK 73 73 100 100 2.8-3.9 4.6=100 H GLU 75 - QD1 LEU 116 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3894 from aliabs.peaks (8.38, 1.03, 24.44 ppm; 5.85 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.4-3.8 5.0=100 H TYR 117 + QD2 LEU 116 OK 73 73 100 99 4.0-4.9 9386/9377=47...(14) H GLU 75 - QD2 LEU 116 far 0 68 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3895 from aliabs.peaks (4.72, 1.03, 24.44 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-3.0 3.9=100 HA ARG 55 - QD2 LEU 116 far 0 95 0 - 9.6-12.3 HA THR 51 - QD2 LEU 116 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3896 from aliabs.peaks (1.05, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 116 + QD2 LEU 116 OK 81 81 - 100 Reference assignment not found: HB2 LEU 116 - QD2 LEU 116 Peak 3897 from aliabs.peaks (0.67, 1.03, 24.44 ppm; 3.34 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 66 + QD2 LEU 116 OK 87 92 95 100 1.9-4.8 3.1/11090=40...(38) QD2 LEU 39 + QD2 LEU 116 OK 65 73 100 88 2.5-3.6 11439/9391=27...(19) QD2 LEU 64 - QD2 LEU 116 far 0 85 0 - 4.7-6.1 QD1 ILE 56 - QD2 LEU 116 far 0 73 0 - 5.4-7.3 QD1 LEU 126 - QD2 LEU 116 far 0 71 0 - 7.1-9.0 QD1 ILE 83 - QD2 LEU 116 far 0 98 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 3898 from aliabs.peaks (1.40, 1.03, 24.44 ppm; 3.51 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 - QD2 LEU 116 poor 17 83 20 - 4.1-5.5 HB3 LEU 39 - QD2 LEU 116 far 0 65 0 - 5.4-6.9 HB2 ARG 35 - QD2 LEU 116 far 0 100 0 - 7.8-10.3 HD2 LYS 114 - QD2 LEU 116 far 0 81 0 - 7.9-10.1 HG2 ARG 49 - QD2 LEU 116 far 0 99 0 - 8.6-10.2 HB VAL 82 - QD2 LEU 116 far 0 96 0 - 9.8-10.9 HB2 ARG 109 - QD2 LEU 116 far 0 93 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3899 from aliabs.peaks (1.01, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: QD2 LEU 116 + QD2 LEU 116 OK 63 63 - 100 Reference assignment not found: QD1 LEU 116 - QD2 LEU 116 Peak 3900 from aliabs.peaks (1.03, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 116 + QD2 LEU 116 OK 100 100 - 100 Peak 3901 from aliabs.peaks (8.40, 1.03, 24.44 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.99: * H TYR 117 + QD2 LEU 116 OK 98 100 100 98 4.0-4.9 9386/9377=51...(14) H LEU 116 + QD2 LEU 116 OK 73 73 100 100 2.4-3.8 5.0=79, 7444/2.1=55...(19) H GLU 75 - QD2 LEU 116 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3903 from aliabs.peaks (4.75, 4.75, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 117 + HA TYR 117 OK 100 100 - 100 Peak 3918 from aliabs.peaks (7.14, 3.21, 37.52 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.3-2.8 2.7=100 QE PHE 45 - HB3 TYR 117 poor 10 68 70 21 6.1-7.9 4760/3.0=6, 4760/3915=5...(5) Violated in 0 structures by 0.00 A. Peak 3926 from aliabs.peaks (2.41, 3.85, 49.82 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 3.9-4.0 3.0=100 QE MET 46 + HD2 PRO 118 OK 98 99 100 99 3.3-5.6 10478/4.8=79...(12) HG2 MET 46 + HD2 PRO 118 OK 59 92 65 98 4.5-8.1 ~3974=29, ~3974=27...(21) Violated in 0 structures by 0.00 A. Peak 3927 from aliabs.peaks (2.11, 3.85, 49.82 ppm; 5.47 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 ARG 49 + HD2 PRO 118 OK 42 71 60 100 4.7-7.8 ~10983=71, ~11511=62...(20) HG2 GLU 122 - HD2 PRO 118 far 0 93 0 - 6.7-9.3 HB2 PRO 129 - HD2 PRO 118 far 0 83 0 - 8.5-11.0 HB VAL 53 - HD2 PRO 118 far 0 78 0 - 8.6-11.5 HB VAL 73 - HD2 PRO 118 far 0 95 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 3928 from aliabs.peaks (2.14, 3.85, 49.82 ppm; 5.88 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 53 - HD2 PRO 118 far 0 92 0 - 8.6-11.5 HB VAL 73 - HD2 PRO 118 far 0 73 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 3929 from aliabs.peaks (3.85, 3.85, 49.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD2 PRO 118 OK 100 100 - 100 Peak 3930 from aliabs.peaks (4.09, 3.85, 49.82 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 52 - HD2 PRO 118 far 0 93 0 - 8.7-10.9 HA VAL 53 - HD2 PRO 118 far 0 98 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3935 from aliabs.peaks (2.11, 4.09, 49.82 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HD3 PRO 118 OK 71 71 100 100 3.8-7.5 ~10983=92, ~11511=85...(20) HG2 GLU 122 - HD3 PRO 118 poor 20 93 25 86 7.0-9.6 ~3957=26, ~3965=22...(10) HB2 PRO 129 - HD3 PRO 118 far 8 83 10 - 7.3-9.4 HB VAL 53 - HD3 PRO 118 far 0 78 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3936 from aliabs.peaks (2.14, 4.09, 49.82 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 53 - HD3 PRO 118 far 0 92 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3937 from aliabs.peaks (3.85, 4.09, 49.82 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 127 - HD3 PRO 118 far 0 97 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 3938 from aliabs.peaks (4.09, 4.09, 49.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HD3 PRO 118 OK 100 100 - 100 Peak 3940 from aliabs.peaks (4.30, 4.30, 66.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 118 + HA PRO 118 OK 100 100 - 100 Peak 3941 from aliabs.peaks (1.93, 4.30, 66.72 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 122 + HA PRO 118 OK 63 78 100 81 3.9-5.1 7463/3.6=28, 3957/2.3=25...(12) HB3 LEU 132 - HA PRO 118 far 0 99 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 3942 from aliabs.peaks (2.41, 4.30, 66.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 46 - HA PRO 118 far 0 99 0 - 6.4-9.0 HG2 MET 46 - HA PRO 118 far 0 92 0 - 7.2-11.0 Violated in 0 structures by 0.00 A. Peak 3943 from aliabs.peaks (2.11, 4.30, 66.72 ppm; 4.93 A): 3 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HD2 ARG 49 + HA PRO 118 OK 31 71 45 99 4.9-7.9 ~11511=58, ~10984=52...(16) HG2 GLU 122 + HA PRO 118 OK 22 93 30 78 4.7-7.1 3.0/3941=27...(10) HB2 PRO 129 - HA PRO 118 far 0 83 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 3944 from aliabs.peaks (2.14, 4.30, 66.72 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3948 from aliabs.peaks (4.30, 1.93, 30.04 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.4-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 59 0 - 5.2-7.2 HA ARG 49 - HB2 PRO 118 far 0 60 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 3949 from aliabs.peaks (1.93, 1.93, 30.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 118 + HB2 PRO 118 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 99 99 - 100 Peak 3950 from aliabs.peaks (2.41, 1.93, 30.04 ppm; 5.52 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HB2 PRO 118 OK 47 99 50 94 5.5-8.2 10693/11511=54...(11) HG2 MET 46 - HB2 PRO 118 far 5 92 5 - 5.3-9.2 HG3 GLN 133 - HB2 ARG 140 far 0 99 0 - 7.2-9.1 HG2 GLN 133 - HB2 ARG 140 far 0 99 0 - 8.7-10.4 HG2 GLN 47 - HB2 PRO 118 far 0 97 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3951 from aliabs.peaks (2.11, 1.93, 30.04 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB2 PRO 118 OK 58 71 85 97 2.7-5.9 1.8/11511=47, ~10983=34...(23) HG2 GLU 122 - HB2 PRO 118 poor 16 93 25 69 3.2-6.3 9444/9426=16...(14) HB2 PRO 129 - HB2 PRO 118 far 0 83 0 - 6.9-10.3 HB3 GLU 142 - HB2 ARG 140 far 0 95 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 3952 from aliabs.peaks (2.14, 1.93, 30.04 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLN 133 - HB2 ARG 140 far 0 99 0 - 9.6-11.1 HB2 GLN 133 - HB2 ARG 140 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3954 from aliabs.peaks (4.09, 1.93, 30.04 ppm; 5.46 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 3.0-3.9 3.0=100 HA PRO 52 - HB2 PRO 118 far 0 93 0 - 9.9-11.7 HB THR 110 - HB2 ARG 140 far 0 85 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3956 from aliabs.peaks (4.30, 2.41, 30.04 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 49 - HB3 PRO 118 far 6 60 10 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 3957 from aliabs.peaks (1.93, 2.41, 30.04 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 122 + HB3 PRO 118 OK 63 78 90 89 4.3-6.1 10321/10301=34...(13) HB3 LEU 132 - HB3 PRO 118 far 0 99 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 3958 from aliabs.peaks (2.41, 2.41, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 118 + HB3 PRO 118 OK 100 100 - 100 Peak 3959 from aliabs.peaks (2.11, 2.41, 30.04 ppm; 5.04 A): 3 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 ARG 49 + HB3 PRO 118 OK 71 71 100 100 2.9-5.6 ~11511=67, ~10983=62...(23) HG2 GLU 122 + HB3 PRO 118 OK 24 93 30 85 3.5-7.9 3.0/3957=25...(12) HB2 PRO 129 - HB3 PRO 118 far 0 83 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 3964 from aliabs.peaks (4.30, 2.11, 28.88 ppm; 5.34 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG2 PRO 118 far 0 60 0 - 6.7-9.6 HA THR 18 - HB3 GLN 25 far 0 52 0 - 7.1-17.0 HA LEU 95 - HB3 GLN 25 far 0 50 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 3965 from aliabs.peaks (1.93, 2.11, 28.88 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 122 + HG2 PRO 118 OK 40 78 65 79 4.6-7.2 3957/2.3=27, 3941/3.8=23...(13) HG3 PRO 12 - HB3 GLN 25 far 0 71 0 - 7.7-19.4 HG2 PRO 12 - HB3 GLN 25 far 0 57 0 - 8.2-18.1 HB2 MET 59 - HB3 GLN 25 far 0 57 0 - 8.8-12.9 HB2 LYS 61 - HB3 GLN 25 far 0 41 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3966 from aliabs.peaks (2.41, 2.11, 28.88 ppm; 5.78 A): 4 out of 9 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG2 PRO 118 OK 93 99 100 94 3.4-6.7 3974/1.8=37...(13) HG3 GLN 25 + HB3 GLN 25 OK 63 63 100 100 2.2-3.0 2.9=100 HG2 MET 46 + HG2 PRO 118 OK 44 92 50 96 3.4-7.3 4.1/11504=30, ~3974=24...(21) HG2 MET 59 - HB3 GLN 25 far 0 59 0 - 8.8-15.0 HG2 GLN 47 - HG2 PRO 118 far 0 97 0 - 9.2-12.2 HG3 GLN 47 - HG2 PRO 118 far 0 97 0 - 9.4-11.3 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.7-13.5 HG3 MET 59 - HB3 GLN 25 far 0 63 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 3967 from aliabs.peaks (2.11, 2.11, 28.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 118 + HG2 PRO 118 OK 100 100 - 100 HB3 GLN 25 + HB3 GLN 25 OK 71 71 - 100 Peak 3968 from aliabs.peaks (2.14, 2.11, 28.88 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 29 - HB3 GLN 25 far 0 66 0 - 5.9-8.1 HB VAL 53 - HG2 PRO 118 far 0 92 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3969 from aliabs.peaks (3.85, 2.11, 28.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 66 - HB3 GLN 25 far 0 59 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3970 from aliabs.peaks (4.09, 2.11, 28.88 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 26 + HB3 GLN 25 OK 33 41 85 95 4.4-5.6 2.9/6075=36...(20) HA PRO 52 - HG2 PRO 118 far 0 93 0 - 7.8-10.3 HA VAL 53 - HG2 PRO 118 far 0 98 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3972 from aliabs.peaks (4.30, 2.14, 28.88 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG3 PRO 118 far 0 60 0 - 6.2-8.4 HA3 GLY 78 - HB2 GLU 75 far 0 61 0 - 7.2-9.5 HA LEU 95 - HB2 GLU 75 far 0 52 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3973 from aliabs.peaks (1.93, 2.14, 28.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 122 + HG3 PRO 118 OK 75 78 100 96 5.0-7.0 10321/11550=51...(11) QE MET 68 + HB2 GLU 75 OK 61 64 100 96 5.7-7.1 8514/8631=66...(7) HB3 LEU 69 - HB2 GLU 75 far 0 46 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3974 from aliabs.peaks (2.41, 2.14, 28.88 ppm; 5.43 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG3 PRO 118 OK 89 99 95 94 3.9-6.4 10693/10983=55...(12) HG2 MET 46 + HG3 PRO 118 OK 38 92 45 91 4.0-7.2 ~3966=19, 3.3/10689=19...(18) HG2 GLN 47 - HG3 PRO 118 far 0 97 0 - 8.8-11.8 HB ILE 91 - HB2 GLU 75 far 0 71 0 - 9.0-11.0 HG3 GLN 47 - HG3 PRO 118 far 0 97 0 - 9.1-11.1 HG2 MET 68 - HB2 GLU 75 far 0 63 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3975 from aliabs.peaks (2.11, 2.14, 28.88 ppm; 3.16 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 + HG3 PRO 118 OK 41 71 65 89 2.6-5.6 1.8/10983=33, ~11511=22...(18) HG2 GLU 122 - HG3 PRO 118 far 0 93 0 - 5.1-8.5 HB VAL 73 - HB2 GLU 75 far 0 67 0 - 6.2-8.1 HB2 PRO 129 - HG3 PRO 118 far 0 83 0 - 8.8-11.5 HB VAL 53 - HG3 PRO 118 far 0 78 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3976 from aliabs.peaks (2.14, 2.14, 28.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HG3 PRO 118 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 64 64 - 100 Peak 3977 from aliabs.peaks (3.85, 2.14, 28.88 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 72 + HB2 GLU 75 OK 69 69 100 100 2.2-4.3 8645/3.0=99, 2216/1.8=97...(19) HA MET 68 + HB2 GLU 75 OK 48 74 70 93 7.3-9.2 8438/8631=72...(6) Violated in 0 structures by 0.00 A. Peak 3978 from aliabs.peaks (4.09, 2.14, 28.88 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA PRO 52 - HG3 PRO 118 far 0 93 0 - 8.0-10.1 HA GLU 90 - HB2 GLU 75 far 0 68 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3980 from aliabs.peaks (7.85, 3.10, 61.73 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 119 + HA TYR 119 OK 100 100 100 100 2.7-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 3981 from aliabs.peaks (3.10, 3.10, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 119 + HA TYR 119 OK 100 100 - 100 Peak 3982 from aliabs.peaks (2.94, 3.10, 61.73 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 119 + HA TYR 119 OK 100 100 100 100 2.6-3.0 3.0=100 HE3 LYS 48 - HA TYR 119 far 0 97 0 - 8.4-15.7 HE2 LYS 48 - HA TYR 119 far 0 93 0 - 8.8-15.6 HB2 TYR 115 - HA TYR 119 far 0 93 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3983 from aliabs.peaks (2.78, 3.10, 61.73 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 119 + HA TYR 119 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASP 41 - HA TYR 119 far 0 98 0 - 7.5-10.8 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 7.8-10.0 HB2 PHE 38 - HA TYR 119 far 0 92 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 3984 from aliabs.peaks (6.33, 3.10, 61.73 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HA TYR 119 OK 100 100 100 100 1.9-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 3985 from aliabs.peaks (6.24, 3.10, 61.73 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 119 + HA TYR 119 OK 100 100 100 100 4.0-4.8 5.7=100 HZ PHE 38 + HA TYR 119 OK 56 99 65 87 6.3-9.6 5676/3.7=35...(8) Violated in 0 structures by 0.00 A. Peak 3988 from aliabs.peaks (1.53, 3.10, 61.73 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 2.5-4.1 4064=100, 1.8/4072=74...(18) HB2 LYS 123 + HA TYR 119 OK 53 92 60 97 3.8-6.7 3.9/10307=50...(11) HB3 LEU 79 - HA TYR 119 far 0 83 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3989 from aliabs.peaks (1.95, 3.10, 61.73 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HA TYR 119 OK 100 100 100 100 1.7-2.8 1.8/4064=81, 4072=74...(19) HB2 PRO 118 + HA TYR 119 OK 63 78 85 95 3.9-5.7 ~7466=40, ~7467=34...(14) Violated in 0 structures by 0.00 A. Peak 3991 from aliabs.peaks (3.10, 2.94, 38.09 ppm; 5.98 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 49 - HB2 TYR 119 poor 13 65 20 - 5.1-10.5 HA2 GLY 78 - HB2 TYR 119 far 0 68 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3992 from aliabs.peaks (2.94, 2.94, 38.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HB2 TYR 119 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 59 59 - 100 Peak 3993 from aliabs.peaks (2.78, 2.94, 38.09 ppm; 5.11 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 119 + HB2 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 38 - HB3 PHE 67 far 0 59 0 - 6.2-8.9 HB2 PHE 38 - HB2 TYR 119 far 0 92 0 - 6.7-9.8 HB3 ASP 41 - HB2 TYR 119 far 0 89 0 - 6.9-10.0 HB2 ASP 41 - HB2 TYR 119 far 0 98 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 3998 from aliabs.peaks (3.10, 2.78, 38.09 ppm; 5.41 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 80 - HB3 ASN 84 poor 13 43 30 - 4.8-7.1 HD3 ARG 49 - HB3 TYR 119 far 3 65 5 - 5.6-10.9 HA2 GLY 78 - HB3 ASN 84 far 0 45 0 - 8.3-11.2 HA2 GLY 78 - HB3 TYR 119 far 0 68 0 - 9.3-12.2 HD2 ARG 109 - HB3 ASN 84 far 0 73 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3999 from aliabs.peaks (2.94, 2.78, 38.09 ppm; 5.78 A): 3 out of 6 assignments used, quality = 1.00: * HB2 TYR 119 + HB3 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 85 + HB3 ASN 84 OK 32 69 50 94 4.4-7.3 ~8864=61, ~10050=34...(9) HE3 LYS 85 + HB3 ASN 84 OK 28 74 40 94 4.5-7.6 ~8864=61, ~10050=34...(9) HB2 TYR 115 - HB3 TYR 119 far 5 93 5 - 6.5-9.1 HE2 LYS 48 - HB3 TYR 119 far 0 93 0 - 9.5-16.7 HE3 LYS 48 - HB3 TYR 119 far 0 97 0 - 9.6-16.6 Violated in 0 structures by 0.00 A. Peak 4000 from aliabs.peaks (2.78, 2.78, 38.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 119 + HB3 TYR 119 OK 100 100 - 100 HB3 ASN 84 + HB3 ASN 84 OK 70 70 - 100 Peak 4004 from aliabs.peaks (9.05, 4.16, 60.17 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 120 + HA GLU 120 OK 100 100 100 100 2.7-2.9 2.9=100 H GLU 120 - HA PHE 38 far 0 55 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 4005 from aliabs.peaks (4.16, 4.16, 60.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 120 + HA GLU 120 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 54 54 - 100 Peak 4006 from aliabs.peaks (2.61, 4.16, 60.17 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 129 - HA GLU 120 far 0 100 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 4007 from aliabs.peaks (2.72, 4.16, 60.17 ppm; 4.70 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 40 - HA PHE 38 far 3 28 10 - 5.6-6.0 HB3 CYS 121 - HA GLU 120 far 0 90 0 - 5.6-6.6 HB3 TYR 70 - HA GLU 120 far 0 100 0 - 5.9-8.3 HG3 MET 113 - HA GLU 120 far 0 76 0 - 7.9-14.0 HB3 TYR 70 - HA PHE 38 far 0 55 0 - 8.0-9.5 HB3 MET 46 - HA PHE 38 far 0 55 0 - 9.6-12.2 HB3 MET 46 - HA GLU 120 far 0 100 0 - 9.8-12.7 HB3 PHE 43 - HA PHE 38 far 0 39 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4008 from aliabs.peaks (2.28, 4.16, 60.17 ppm; 5.55 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.2-4.2 3.8=100 HG3 GLU 120 + HA GLU 120 OK 99 99 100 100 2.2-3.7 3.8=100 HB3 MET 113 - HA GLU 120 far 0 96 0 - 8.5-12.7 HG3 GLU 120 - HA PHE 38 far 0 54 0 - 8.9-14.7 HG2 GLU 120 - HA PHE 38 far 0 55 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4009 from aliabs.peaks (2.29, 4.16, 60.17 ppm; 4.53 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.2-3.7 3.8=100 HG2 GLU 120 + HA GLU 120 OK 99 99 100 100 2.2-4.2 3.8=100 HB3 MET 113 - HA GLU 120 far 0 87 0 - 8.5-12.7 HG3 GLU 120 - HA PHE 38 far 0 55 0 - 8.9-14.7 HG2 GLU 120 - HA PHE 38 far 0 54 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4012 from aliabs.peaks (1.51, 4.16, 60.17 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 123 + HA GLU 120 OK 100 100 100 100 3.1-7.0 4105=100, 1.8/4117=99...(10) HB2 GLU 122 + HA GLU 120 OK 90 92 100 98 5.7-7.0 4064/4.9=74, 4.0/7507=51...(7) HB2 LYS 123 - HA PHE 38 poor 11 55 20 - 6.9-10.0 HG2 LYS 34 - HA PHE 38 far 0 53 0 - 8.0-9.2 HB2 GLU 122 - HA PHE 38 far 0 46 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 4013 from aliabs.peaks (1.45, 4.16, 60.17 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.62: HG LEU 126 + HA GLU 120 OK 43 96 65 69 3.7-6.9 2.1/4299=21, 4291=14...(11) * HB3 LYS 123 + HA GLU 120 OK 34 100 35 97 4.6-7.8 1.8/4105=81, 4117=65...(6) HB3 LYS 123 - HA PHE 38 far 0 55 0 - 6.3-10.6 HB3 LEU 66 - HA PHE 38 far 0 45 0 - 8.7-9.4 HB3 LEU 66 - HA GLU 120 far 0 90 0 - 9.7-12.6 Violated in 8 structures by 0.20 A. Peak 4015 from aliabs.peaks (4.16, 2.61, 30.57 ppm; 6.46 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 97 97 100 100 4.6-5.6 2.9/7495=100, ~7496=39...(16) HA LEU 126 - HB2 GLU 120 far 5 92 5 - 6.6-9.7 HA3 GLY 125 - HB2 GLU 120 lone 1 97 30 3 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 4016 from aliabs.peaks (2.61, 2.61, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 120 + HB2 GLU 120 OK 100 100 - 100 Peak 4017 from aliabs.peaks (2.72, 2.61, 30.57 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 121 - HB2 GLU 120 far 0 90 0 - 5.2-7.1 HB3 TYR 70 - HB2 GLU 120 far 0 100 0 - 5.5-9.5 HG3 MET 113 - HB2 GLU 120 far 0 76 0 - 5.6-13.3 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 4018 from aliabs.peaks (2.28, 2.61, 30.57 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB2 GLU 120 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 lone 1 96 25 3 6.1-10.9 HG3 PRO 129 - HB2 GLU 120 far 0 83 0 - 8.3-13.4 HG3 GLU 81 - HB2 GLU 120 far 0 97 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4019 from aliabs.peaks (2.29, 2.61, 30.57 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 120 + HB2 GLU 120 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 lone 1 87 25 3 6.1-10.9 HG3 PRO 129 - HB2 GLU 120 far 0 68 0 - 8.3-13.4 HG3 GLU 81 - HB2 GLU 120 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4022 from aliabs.peaks (4.16, 2.72, 30.57 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 96 97 100 100 3.8-5.6 ~7495=92, 4015/1.8=45...(15) HA LEU 126 + HB3 GLU 120 OK 44 92 50 95 5.7-8.9 10252/3.0=59, ~10340=36...(10) HA3 GLY 125 - HB3 GLU 120 lone 3 97 50 5 5.0-9.0 4048/4050=3 Violated in 0 structures by 0.00 A. Peak 4023 from aliabs.peaks (2.61, 2.72, 30.57 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 129 - HB3 GLU 120 far 5 100 5 - 4.7-12.2 Violated in 0 structures by 0.00 A. Peak 4024 from aliabs.peaks (2.72, 2.72, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 120 + HB3 GLU 120 OK 100 100 - 100 Peak 4025 from aliabs.peaks (2.28, 2.72, 30.57 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 poor 19 96 20 - 6.6-11.3 HG3 PRO 129 - HB3 GLU 120 far 4 83 5 - 7.3-13.9 HG3 GLU 81 - HB3 GLU 120 far 0 97 0 - 8.8-13.4 HG2 GLU 131 - HB3 GLU 120 far 0 98 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 4026 from aliabs.peaks (2.29, 2.72, 30.57 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 poor 17 87 20 - 6.6-11.3 HG3 PRO 129 - HB3 GLU 120 far 3 68 5 - 7.3-13.9 HG3 GLU 81 - HB3 GLU 120 far 0 100 0 - 8.8-13.4 HG2 GLU 131 - HB3 GLU 120 far 0 92 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 4029 from aliabs.peaks (4.16, 2.28, 36.88 ppm; 4.18 A): 6 out of 15 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-4.2 3.8=100 HA GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.2-3.7 3.8=100 HA LYS 76 + HG3 GLU 75 OK 83 83 100 100 3.9-4.5 8646/1.8=77, 3.0/6810=56...(20) HA GLU 131 + HG2 GLU 131 OK 73 73 100 100 2.0-3.6 4.2=100 HA CYS 121 + HG3 GLU 120 OK 65 93 80 87 3.1-6.1 ~7495=30, 4045/3.0=23...(17) HA CYS 121 + HG2 GLU 120 OK 38 97 45 87 3.0-6.5 ~7495=30, 4045/3.0=23...(17) HA3 GLY 125 - HG2 GLU 120 far 5 97 5 - 3.8-8.8 HA3 GLY 125 - HG3 GLU 120 far 5 94 5 - 5.0-8.8 HA LEU 126 - HG2 GLU 120 far 0 92 0 - 5.2-8.5 HA LEU 126 - HG3 GLU 120 far 0 88 0 - 5.2-8.6 HA TRP 88 - HG3 GLU 75 far 0 59 0 - 8.1-9.1 HA LEU 126 - HG2 GLU 131 far 0 82 0 - 8.9-12.2 HA PHE 38 - HG3 GLU 120 far 0 97 0 - 8.9-14.7 HA CYS 121 - HG2 GLU 131 far 0 87 0 - 9.4-12.8 HA PHE 38 - HG2 GLU 120 far 0 100 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4030 from aliabs.peaks (2.61, 2.28, 36.88 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 PRO 129 - HG2 GLU 120 lone 2 100 40 5 6.3-11.0 4023/3.0=2 HB3 PRO 129 - HG3 GLU 120 lone 1 98 25 5 6.2-11.6 4023/3.0=2 HB3 PRO 129 - HG2 GLU 131 far 0 93 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4031 from aliabs.peaks (2.72, 2.28, 36.88 ppm; 6.80 A): 4 out of 14 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 71 86 85 97 2.8-7.9 4.1/7498=35, ~4050=30...(15) HB3 CYS 121 + HG2 GLU 120 OK 70 90 80 97 2.8-8.1 ~4050=30, 4.1/7497=30...(15) HB3 TYR 70 - HG3 GLU 120 poor 20 98 20 - 4.8-10.1 HB2 ASN 84 - HG2 GLU 131 poor 16 93 35 49 6.6-10.7 8852/9559=44, 10538/9927=7 HB3 TYR 70 - HG2 GLU 120 poor 15 100 35 44 4.6-10.2 ~4606=12, ~5606=12...(6) HG3 MET 113 - HG3 GLU 120 far 11 72 15 - 5.8-12.4 HG3 MET 113 - HG2 GLU 120 lone 1 76 35 3 6.3-11.1 HB3 CYS 121 - HG2 GLU 131 far 0 80 0 - 8.5-12.6 HB3 TYR 70 - HG3 GLU 75 far 0 86 0 - 9.1-10.2 HG3 MET 113 - HG2 GLU 131 far 0 66 0 - 9.2-15.8 HB3 MET 46 - HG2 GLU 120 far 0 100 0 - 9.5-13.3 HB3 GLU 120 - HG2 GLU 131 far 0 93 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 4032 from aliabs.peaks (2.28, 2.28, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + HG2 GLU 120 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 97 97 - 100 HG2 GLU 131 + HG2 GLU 131 OK 89 89 - 100 HG3 GLU 75 + HG3 GLU 75 OK 84 84 - 100 HG3 GLU 142 + HG3 GLU 142 OK 67 67 - 100 Peak 4033 from aliabs.peaks (2.29, 2.28, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 GLU 120 + HG2 GLU 120 OK 99 99 - 100 HG3 GLU 120 + HG3 GLU 120 OK 98 98 - 100 HG3 GLU 75 + HG3 GLU 75 OK 86 86 - 100 HG2 GLU 131 + HG2 GLU 131 OK 82 82 - 100 HG3 GLU 142 + HG3 GLU 142 OK 60 60 - 100 Reference assignment not found: HG3 GLU 120 - HG2 GLU 120 Peak 4036 from aliabs.peaks (4.16, 2.29, 36.88 ppm; 4.12 A): 6 out of 15 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.7 3.8=100 HA GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.2-4.2 3.8=100 HA LYS 76 + HG3 GLU 75 OK 87 87 100 100 3.9-4.5 8646/1.8=75, 3.0/2237=57...(20) HA CYS 121 + HG3 GLU 120 OK 66 97 80 86 3.1-6.1 ~7495=29, 4045/3.0=22...(17) HA GLU 131 + HG2 GLU 131 OK 56 56 100 100 2.0-3.6 4.2=98, 4462/1.8=73...(17) HA CYS 121 + HG2 GLU 120 OK 32 93 40 86 3.0-6.5 ~7495=29, 4045/3.0=22...(17) HA3 GLY 125 - HG3 GLU 120 far 5 97 5 - 5.0-8.8 HA3 GLY 125 - HG2 GLU 120 far 5 94 5 - 3.8-8.8 HA LEU 126 - HG2 GLU 120 far 0 88 0 - 5.2-8.5 HA LEU 126 - HG3 GLU 120 far 0 92 0 - 5.2-8.6 HA TRP 88 - HG3 GLU 75 far 0 63 0 - 8.1-9.1 HA LEU 126 - HG2 GLU 131 far 0 65 0 - 8.9-12.2 HA PHE 38 - HG3 GLU 120 far 0 100 0 - 8.9-14.7 HA CYS 121 - HG2 GLU 131 far 0 70 0 - 9.4-12.8 HA PHE 38 - HG2 GLU 120 far 0 97 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4037 from aliabs.peaks (2.61, 2.29, 36.88 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 PRO 129 - HG2 GLU 120 lone 2 98 40 5 6.3-11.0 4023/3.0=2 HB3 PRO 129 - HG3 GLU 120 lone 1 100 25 5 6.2-11.6 4023/3.0=2 HB3 PRO 129 - HG2 GLU 131 far 0 77 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4038 from aliabs.peaks (2.72, 2.29, 36.88 ppm; 6.80 A): 4 out of 14 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 75 90 85 97 2.8-7.9 4.1/7498=35, ~4050=30...(15) HB3 CYS 121 + HG2 GLU 120 OK 67 86 80 98 2.8-8.1 4.1/7498=30, ~4050=30...(15) HB3 TYR 70 - HG3 GLU 120 poor 20 100 20 - 4.8-10.1 HB3 TYR 70 - HG2 GLU 120 poor 12 98 35 36 4.6-10.2 ~4606=12, ~5606=12...(5) HG3 MET 113 - HG3 GLU 120 far 11 76 15 - 5.8-12.4 HB2 ASN 84 - HG2 GLU 131 poor 11 77 35 42 6.6-10.7 8852/9559=36, 10538/9927=7 HG3 MET 113 - HG2 GLU 120 lone 1 72 35 3 6.3-11.1 HB3 CYS 121 - HG2 GLU 131 far 0 63 0 - 8.5-12.6 HB3 TYR 70 - HG3 GLU 75 far 0 90 0 - 9.1-10.2 HG3 MET 113 - HG2 GLU 131 far 0 51 0 - 9.2-15.8 HB3 MET 46 - HG2 GLU 120 far 0 98 0 - 9.5-13.3 HB3 GLU 120 - HG2 GLU 131 far 0 77 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 4039 from aliabs.peaks (2.28, 2.29, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 GLU 120 + HG3 GLU 120 OK 99 99 - 100 HG2 GLU 120 + HG2 GLU 120 OK 98 98 - 100 HG3 GLU 75 + HG3 GLU 75 OK 89 89 - 100 HG2 GLU 131 + HG2 GLU 131 OK 72 72 - 100 HG3 GLU 142 + HG3 GLU 142 OK 51 51 - 100 Reference assignment not found: HG2 GLU 120 - HG3 GLU 120 Peak 4040 from aliabs.peaks (2.29, 2.29, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 120 + HG3 GLU 120 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 97 97 - 100 HG3 GLU 75 + HG3 GLU 75 OK 91 91 - 100 HG2 GLU 131 + HG2 GLU 131 OK 65 65 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Peak 4043 from aliabs.peaks (4.17, 4.17, 63.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 121 + HA CYS 121 OK 100 100 - 100 Peak 4044 from aliabs.peaks (2.87, 4.17, 63.51 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HA CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4045 from aliabs.peaks (2.71, 4.17, 63.51 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 120 + HA CYS 121 OK 55 90 75 81 3.8-5.6 ~7495=35, 7496/2.9=22...(15) Violated in 0 structures by 0.00 A. Peak 4048 from aliabs.peaks (4.17, 2.87, 26.59 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 125 - HB2 CYS 121 poor 12 81 25 57 4.1-7.8 ~10317=36, ~10314=15...(4) HA GLU 120 - HB2 CYS 121 far 0 97 0 - 5.5-6.6 HA LEU 126 - HB2 CYS 121 far 0 68 0 - 6.6-9.4 Violated in 0 structures by 0.00 A. Peak 4049 from aliabs.peaks (2.87, 2.87, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB2 CYS 121 OK 100 100 - 100 Peak 4050 from aliabs.peaks (2.71, 2.87, 26.59 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HB3 CYS 121 + HB2 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 + HB2 CYS 121 OK 48 90 70 76 3.6-6.8 4.6/7500=36, 4045/3.0=19...(16) Violated in 0 structures by 0.00 A. Peak 4053 from aliabs.peaks (4.17, 2.71, 26.59 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 125 - HB3 CYS 121 poor 11 81 25 55 3.6-8.3 ~10317=34, ~10314=14...(4) HA GLU 120 - HB3 CYS 121 far 0 97 0 - 5.6-6.6 HA LEU 126 - HB3 CYS 121 far 0 68 0 - 6.2-9.7 Violated in 0 structures by 0.00 A. Peak 4054 from aliabs.peaks (2.87, 2.71, 26.59 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB3 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4055 from aliabs.peaks (2.71, 2.71, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 121 + HB3 CYS 121 OK 100 100 - 100 Peak 4058 from aliabs.peaks (4.01, 4.01, 58.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLU 122 + HA GLU 122 OK 100 100 - 100 HA LEU 69 + HA LEU 69 OK 98 98 - 100 HA LYS 114 + HA LYS 114 OK 65 65 - 100 HA GLU 37 + HA GLU 37 OK 58 58 - 100 Peak 4059 from aliabs.peaks (1.53, 4.01, 58.31 ppm; 3.47 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LYS 123 - HA GLU 122 far 0 92 0 - 5.8-6.4 HD2 LYS 76 - HA LEU 69 far 0 88 0 - 7.3-10.8 HG3 LYS 76 - HA LEU 69 far 0 98 0 - 7.5-9.8 HG3 PRO 57 - HA LYS 114 far 0 67 0 - 7.7-11.1 HG2 LYS 34 - HA GLU 37 far 0 46 0 - 8.0-9.6 HB2 LEU 29 - HA LEU 69 far 0 97 0 - 8.0-12.2 HB3 LEU 79 - HA LEU 69 far 0 79 0 - 8.1-10.5 HG3 ARG 55 - HA LYS 114 far 0 38 0 - 8.6-15.3 HG3 PRO 57 - HA LEU 69 far 0 94 0 - 9.3-11.9 HG2 LYS 93 - HA LEU 69 far 0 93 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4060 from aliabs.peaks (1.95, 4.01, 58.31 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 PRO 118 - HA GLU 122 far 0 78 0 - 5.6-7.4 HB2 LYS 34 - HA GLU 37 far 0 62 0 - 7.4-8.2 HB2 PRO 118 - HA LYS 114 far 0 49 0 - 7.6-10.7 HB3 GLU 75 - HA LEU 69 far 0 62 0 - 7.9-10.0 HG13 ILE 83 - HA LEU 69 far 0 72 0 - 9.9-10.4 HB3 PRO 52 - HA LYS 114 far 0 61 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 4061 from aliabs.peaks (2.09, 4.01, 58.31 ppm; 3.78 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.4-3.9 3.9=92, 1.8/4062=87...(15) HB VAL 73 + HA LEU 69 OK 53 62 95 90 4.4-4.8 2.1/8573=52...(8) HB3 LYS 36 - HA GLU 37 far 0 64 0 - 5.6-5.7 HG2 PRO 118 - HA LYS 114 far 0 62 0 - 6.0-9.1 HD2 ARG 49 - HA GLU 122 far 0 97 0 - 6.4-10.8 HA ARG 35 - HA GLU 37 far 0 44 0 - 6.6-6.8 HG2 PRO 118 - HA GLU 122 far 0 93 0 - 7.3-9.4 HD2 ARG 49 - HA LYS 114 far 0 66 0 - 7.5-12.6 HG2 PRO 33 - HA GLU 37 far 0 66 0 - 8.5-9.5 HG3 PRO 33 - HA GLU 37 far 0 66 0 - 9.3-10.7 HB2 PRO 129 - HA GLU 122 far 0 99 0 - 9.3-11.5 HB2 LEU 26 - HA GLU 37 far 0 61 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4062 from aliabs.peaks (2.01, 4.01, 58.31 ppm; 3.64 A): 3 out of 15 assignments used, quality = 1.00: * HG3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.1-3.6 3.9=82, 1.8/4061=79...(15) HB3 GLU 37 + HA GLU 37 OK 62 62 100 100 2.4-2.6 3.0=100 HB2 GLU 37 + HA GLU 37 OK 59 59 100 100 2.5-3.0 3.0=100 QE MET 113 - HA LYS 114 far 0 68 0 - 4.6-6.4 QE MET 59 - HA LEU 69 far 0 97 0 - 6.3-9.0 HB3 ARG 124 - HA GLU 122 far 0 83 0 - 6.5-8.2 HB3 LYS 34 - HA GLU 37 far 0 52 0 - 6.7-7.8 HB2 GLN 111 - HA LYS 114 far 0 54 0 - 7.1-7.9 HB2 PRO 33 - HA GLU 37 far 0 39 0 - 7.4-9.3 HB2 GLN 111 - HA LEU 69 far 0 81 0 - 7.9-9.7 HB2 GLU 90 - HA LEU 69 far 0 98 0 - 7.9-9.1 HB3 GLU 90 - HA LEU 69 far 0 95 0 - 8.5-9.7 QE MET 113 - HA LEU 69 far 0 95 0 - 8.9-11.8 QE MET 59 - HA LYS 114 far 0 71 0 - 9.6-12.3 HG3 PRO 52 - HA LYS 114 far 0 64 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 4064 from aliabs.peaks (3.10, 1.53, 29.51 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB2 GLU 122 OK 100 100 100 100 2.5-4.1 3988=67, 7505/7513=65...(18) HD3 ARG 49 - HB2 GLU 122 far 3 65 5 - 5.3-10.5 Violated in 0 structures by 0.00 A. Peak 4066 from aliabs.peaks (4.01, 1.53, 29.51 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.3-2.9 3.0=100 HA LYS 123 + HB2 GLU 122 OK 60 87 70 99 3.7-5.6 2.9/4071=51, ~7526=32...(19) HB3 SER 127 - HB2 GLU 122 far 0 90 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 4067 from aliabs.peaks (1.53, 1.53, 29.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 122 + HB2 GLU 122 OK 100 100 - 100 Peak 4068 from aliabs.peaks (1.95, 1.53, 29.51 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 - HB2 GLU 122 far 8 78 10 - 4.1-7.6 Violated in 0 structures by 0.00 A. Peak 4069 from aliabs.peaks (2.09, 1.53, 29.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 49 - HB2 GLU 122 far 5 97 5 - 4.1-9.8 HG2 PRO 118 - HB2 GLU 122 far 0 93 0 - 5.5-8.2 HB2 PRO 129 - HB2 GLU 122 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 4070 from aliabs.peaks (2.01, 1.53, 29.51 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 124 - HB2 GLU 122 far 0 83 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 4072 from aliabs.peaks (3.10, 1.95, 29.51 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB3 GLU 122 OK 100 100 100 100 1.7-2.8 4064/1.8=96...(19) HD3 ARG 49 - HB3 GLU 122 far 10 65 15 - 5.5-9.5 Violated in 0 structures by 0.00 A. Peak 4074 from aliabs.peaks (4.01, 1.95, 29.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.8-3.0 3.0=100 HA LYS 123 - HB3 GLU 122 far 4 87 5 - 4.4-5.3 HB3 SER 127 - HB3 GLU 122 far 0 90 0 - 8.9-12.9 HA MET 113 - HB3 GLU 122 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4075 from aliabs.peaks (1.53, 1.95, 29.51 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HB3 GLU 122 far 5 92 5 - 4.3-6.1 Violated in 0 structures by 0.00 A. Peak 4076 from aliabs.peaks (1.95, 1.95, 29.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 122 + HB3 GLU 122 OK 100 100 - 100 Peak 4077 from aliabs.peaks (2.09, 1.95, 29.51 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 - HB3 GLU 122 far 5 93 5 - 4.6-7.2 HD2 ARG 49 - HB3 GLU 122 far 0 97 0 - 4.7-8.8 HB2 PRO 129 - HB3 GLU 122 far 0 99 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4078 from aliabs.peaks (2.01, 1.95, 29.51 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 124 - HB3 GLU 122 far 0 83 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 4081 from aliabs.peaks (4.01, 2.09, 34.87 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.4-3.9 4061=100, 4062/1.8=88...(15) HA LYS 123 + HG2 GLU 122 OK 26 87 30 98 3.6-6.5 2.9/7527=41, ~7528=28...(19) Violated in 0 structures by 0.00 A. Peak 4082 from aliabs.peaks (1.53, 2.09, 34.87 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 123 - HG2 GLU 122 far 9 92 10 - 3.9-7.4 Violated in 0 structures by 0.00 A. Peak 4083 from aliabs.peaks (1.95, 2.09, 34.87 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 - HG2 GLU 122 poor 16 78 20 - 3.2-6.3 Violated in 0 structures by 0.00 A. Peak 4084 from aliabs.peaks (2.09, 2.09, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 122 + HG2 GLU 122 OK 100 100 - 100 Peak 4085 from aliabs.peaks (2.01, 2.09, 34.87 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 124 - HG2 GLU 122 far 0 83 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 4088 from aliabs.peaks (4.01, 2.01, 34.87 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.1-3.6 3.9=100 HA LYS 123 + HG3 GLU 122 OK 26 87 30 98 3.4-6.4 2.9/7528=41, 3.7/9457=32...(20) Violated in 0 structures by 0.00 A. Peak 4089 from aliabs.peaks (1.53, 2.01, 34.87 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 123 - HG3 GLU 122 far 0 92 0 - 5.0-7.6 Violated in 0 structures by 0.00 A. Peak 4090 from aliabs.peaks (1.95, 2.01, 34.87 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 118 + HG3 GLU 122 OK 24 78 45 68 3.1-7.2 9426/9445=15, ~3957=11...(14) Violated in 0 structures by 0.00 A. Peak 4091 from aliabs.peaks (2.09, 2.01, 34.87 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HG3 GLU 122 far 0 93 0 - 4.6-9.8 HD2 ARG 49 - HG3 GLU 122 far 0 97 0 - 5.0-10.6 HB2 PRO 129 - HG3 GLU 122 far 0 99 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 4092 from aliabs.peaks (2.01, 2.01, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG3 GLU 122 OK 100 100 - 100 Peak 4095 from aliabs.peaks (4.03, 4.03, 55.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 123 + HA LYS 123 OK 100 100 - 100 Peak 4096 from aliabs.peaks (1.51, 4.03, 55.70 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 122 + HA LYS 123 OK 63 92 70 97 3.7-5.6 4071/2.9=42, ~7526=30...(19) Violated in 0 structures by 0.00 A. Peak 4097 from aliabs.peaks (1.45, 4.03, 55.70 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 4098 from aliabs.peaks (0.34, 4.03, 55.70 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HA LYS 123 OK 100 100 100 100 3.7-4.0 3.7=100 QD2 LEU 42 - HA LYS 123 far 0 97 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 4099 from aliabs.peaks (0.39, 4.03, 55.70 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.0-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 4100 from aliabs.peaks (1.12, 4.03, 55.70 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HA LYS 123 OK 100 100 100 100 1.9-3.5 4152=84, 1.8/4163=74...(21) Violated in 1 structures by 0.00 A. Peak 4101 from aliabs.peaks (1.23, 4.03, 55.70 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 1.9-3.6 4163=100, 1.8/4100=72...(20) Violated in 16 structures by 0.07 A. Peak 4102 from aliabs.peaks (2.35, 4.03, 55.70 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.1-5.1 3.0/4163=90, 3.0/4100=90...(22) Violated in 4 structures by 0.02 A. Peak 4103 from aliabs.peaks (2.64, 4.03, 55.70 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.0-5.0 3.0/4163=91, 3.0/4100=91...(21) Violated in 0 structures by 0.00 A. Peak 4105 from aliabs.peaks (4.16, 1.51, 31.59 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.68: * HA GLU 120 + HB2 LYS 123 OK 68 100 75 91 3.1-7.0 4117/1.8=60, 9488/4.2=30...(9) HA CYS 121 - HB2 LYS 123 far 0 97 0 - 5.9-8.2 HA3 GLY 125 - HB2 LYS 123 far 0 97 0 - 6.8-8.3 HA PHE 38 - HB2 LYS 123 far 0 100 0 - 6.9-10.0 HA LEU 126 - HB2 LYS 123 far 0 92 0 - 9.4-10.9 Violated in 13 structures by 0.49 A. Peak 4107 from aliabs.peaks (4.03, 1.51, 31.59 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 0 87 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 4108 from aliabs.peaks (1.51, 1.51, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 123 + HB2 LYS 123 OK 100 100 - 100 Peak 4109 from aliabs.peaks (1.45, 1.51, 31.59 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 126 - HB2 LYS 123 far 0 96 0 - 6.5-11.4 Violated in 0 structures by 0.00 A. Peak 4110 from aliabs.peaks (0.34, 1.51, 31.59 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-2.6 3.0=100 QD2 LEU 42 - HB2 LYS 123 far 0 97 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 4111 from aliabs.peaks (0.39, 1.51, 31.59 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4112 from aliabs.peaks (1.12, 1.51, 31.59 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.8-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4113 from aliabs.peaks (1.23, 1.51, 31.59 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.6-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4117 from aliabs.peaks (4.16, 1.45, 31.59 ppm; 5.63 A): 1 out of 5 assignments used, quality = 0.45: * HA GLU 120 + HB3 LYS 123 OK 45 100 45 99 4.6-7.8 4105/1.8=96, 4013=44...(6) HA PHE 38 - HB3 LYS 123 far 5 100 5 - 6.3-10.6 HA3 GLY 125 - HB3 LYS 123 far 0 97 0 - 7.0-9.0 HA CYS 121 - HB3 LYS 123 far 0 97 0 - 7.1-8.2 HA LEU 126 - HB3 LYS 123 far 0 92 0 - 9.4-11.5 Violated in 13 structures by 0.78 A. Peak 4119 from aliabs.peaks (4.03, 1.45, 31.59 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 122 - HB3 LYS 123 far 0 87 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 4120 from aliabs.peaks (1.51, 1.45, 31.59 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 122 - HB3 LYS 123 far 0 92 0 - 4.5-7.3 Violated in 0 structures by 0.00 A. Peak 4121 from aliabs.peaks (1.45, 1.45, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 123 + HB3 LYS 123 OK 100 100 - 100 Peak 4122 from aliabs.peaks (0.34, 1.45, 31.59 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.3-2.5 3.0=100 QD2 LEU 42 - HB3 LYS 123 far 0 97 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 4123 from aliabs.peaks (0.39, 1.45, 31.59 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4124 from aliabs.peaks (1.12, 1.45, 31.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 4125 from aliabs.peaks (1.23, 1.45, 31.59 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.5-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 4130 from aliabs.peaks (4.03, 0.34, 22.91 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.7-4.0 3.7=100 HA GLU 122 - HG2 LYS 123 far 0 87 0 - 6.3-7.1 HA GLU 37 - HG2 LYS 123 far 0 100 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 4131 from aliabs.peaks (1.51, 0.34, 22.91 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 GLU 122 + HG2 LYS 123 OK 64 92 70 100 3.8-6.9 4071/4129=47, ~11034=41...(34) Violated in 0 structures by 0.00 A. Peak 4132 from aliabs.peaks (1.45, 0.34, 22.91 ppm; 5.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-2.5 3.0=100 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 8.9-12.2 HB3 LEU 66 - HG2 LYS 123 far 0 90 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 4133 from aliabs.peaks (0.34, 0.34, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG2 LYS 123 OK 100 100 - 100 Peak 4134 from aliabs.peaks (0.39, 0.34, 22.91 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4135 from aliabs.peaks (1.12, 0.34, 22.91 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4136 from aliabs.peaks (1.23, 0.34, 22.91 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4137 from aliabs.peaks (2.35, 0.34, 22.91 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4138 from aliabs.peaks (2.64, 0.34, 22.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.6-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4141 from aliabs.peaks (4.03, 0.39, 22.91 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.0-3.6 3.7=100 HA GLU 122 + HG3 LYS 123 OK 65 87 75 100 4.9-5.6 3.6/7533=69, 3.0/9452=53...(25) Violated in 0 structures by 0.00 A. Peak 4142 from aliabs.peaks (1.51, 0.39, 22.91 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 87 92 95 100 2.3-5.1 4071/7533=48...(34) Violated in 0 structures by 0.00 A. Peak 4143 from aliabs.peaks (1.45, 0.39, 22.91 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.2-12.0 HB3 LEU 66 - HG3 LYS 123 far 0 90 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 4144 from aliabs.peaks (0.34, 0.39, 22.91 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 42 - HG3 LYS 123 far 0 97 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 4145 from aliabs.peaks (0.39, 0.39, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG3 LYS 123 OK 100 100 - 100 Peak 4146 from aliabs.peaks (1.12, 0.39, 22.91 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4147 from aliabs.peaks (1.23, 0.39, 22.91 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4148 from aliabs.peaks (2.35, 0.39, 22.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.4-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4149 from aliabs.peaks (2.64, 0.39, 22.91 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.9-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 4152 from aliabs.peaks (4.03, 1.12, 27.29 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.9-3.5 4100=100, 4163/1.8=84...(22) HA GLU 122 + HD2 LYS 123 OK 39 87 45 99 3.7-7.3 3.6/4151=43, 3.9/9453=29...(25) Violated in 0 structures by 0.00 A. Peak 4153 from aliabs.peaks (1.51, 1.12, 27.29 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.8-4.2 3.7=100 HB2 GLU 122 + HD2 LYS 123 OK 69 92 75 100 2.1-7.0 3.0/9453=44, 1.8/9470=44...(36) Violated in 0 structures by 0.00 A. Peak 4154 from aliabs.peaks (1.45, 1.12, 27.29 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.4-3.9 3.7=100 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 4155 from aliabs.peaks (0.34, 1.12, 27.29 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 42 - HD2 LYS 123 far 0 97 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 4156 from aliabs.peaks (0.39, 1.12, 27.29 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4157 from aliabs.peaks (1.12, 1.12, 27.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HD2 LYS 123 OK 100 100 - 100 Peak 4158 from aliabs.peaks (1.23, 1.12, 27.29 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4159 from aliabs.peaks (2.35, 1.12, 27.29 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4160 from aliabs.peaks (2.64, 1.12, 27.29 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from aliabs.peaks (4.03, 1.23, 27.29 ppm; 3.54 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.9-3.6 4101=100, 4100/1.8=75...(20) HA GLU 122 - HD3 LYS 123 far 9 87 10 - 4.3-7.4 HB THR 107 - HG12 ILE 101 far 0 96 0 - 4.5-7.5 HB3 SER 100 - HG12 ILE 101 far 0 80 0 - 5.7-7.8 HB2 SER 103 - HG12 ILE 101 far 0 80 0 - 7.3-9.6 HA VAL 63 - HG12 ILE 101 far 0 94 0 - 7.9-12.3 HA GLU 37 - HD3 LYS 123 far 0 100 0 - 9.0-15.3 Violated in 8 structures by 0.02 A. Peak 4164 from aliabs.peaks (1.51, 1.23, 27.29 ppm; 3.09 A): 3 out of 5 assignments used, quality = 0.93: HG13 ILE 101 + HG12 ILE 101 OK 72 72 100 100 1.8-1.8 1.8=100 * HB2 LYS 123 + HD3 LYS 123 OK 59 100 60 99 2.6-4.2 3.7=58, 3.0/4163=44...(20) HB2 GLU 122 + HD3 LYS 123 OK 36 92 40 98 2.6-7.1 4071/7535=19, ~9453=16...(35) HG2 LYS 93 - HG12 ILE 101 far 0 62 0 - 8.5-14.6 HG3 PRO 57 - HG12 ILE 101 far 0 96 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 4165 from aliabs.peaks (1.45, 1.23, 27.29 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.5-3.8 3.7=100 HG LEU 126 - HD3 LYS 123 far 0 96 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 4166 from aliabs.peaks (0.34, 1.23, 27.29 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 42 - HD3 LYS 123 far 0 97 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 4167 from aliabs.peaks (0.39, 1.23, 27.29 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4168 from aliabs.peaks (1.12, 1.23, 27.29 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 105 - HG12 ILE 101 far 0 89 0 - 7.7-9.4 HG LEU 64 - HG12 ILE 101 far 0 52 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 4169 from aliabs.peaks (1.23, 1.23, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HD3 LYS 123 OK 100 100 - 100 HG12 ILE 101 + HG12 ILE 101 OK 96 96 - 100 Peak 4170 from aliabs.peaks (2.35, 1.23, 27.29 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 - HG12 ILE 101 poor 19 96 20 - 3.5-6.1 HG3 MET 11 - HG12 ILE 101 far 0 70 0 - 8.1-26.7 Violated in 0 structures by 0.00 A. Peak 4171 from aliabs.peaks (2.64, 1.23, 27.29 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4174 from aliabs.peaks (4.03, 2.35, 41.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.1-5.1 6.2=100 HA GLU 122 + HE2 LYS 123 OK 87 87 100 100 4.2-6.0 3.9/9468=96, 3.9/9469=94...(15) Violated in 0 structures by 0.00 A. Peak 4175 from aliabs.peaks (1.51, 2.35, 41.80 ppm; 6.44 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.4-5.5 4.8=100 HB2 GLU 122 + HE2 LYS 123 OK 92 92 100 100 2.1-6.3 1.8/9468=99, 3.0/9468=98...(28) Violated in 0 structures by 0.00 A. Peak 4176 from aliabs.peaks (1.45, 2.35, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.3-5.4 4.8=100 HG2 LYS 48 - HE2 LYS 123 far 0 98 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 4177 from aliabs.peaks (0.34, 2.35, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.0-4.0 3.8=100 QD2 LEU 42 - HE2 LYS 123 far 15 97 15 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 4178 from aliabs.peaks (0.39, 2.35, 41.80 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.4-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4179 from aliabs.peaks (1.12, 2.35, 41.80 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4180 from aliabs.peaks (1.23, 2.35, 41.80 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4181 from aliabs.peaks (2.35, 2.35, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE2 LYS 123 OK 100 100 - 100 Peak 4182 from aliabs.peaks (2.64, 2.35, 41.80 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4185 from aliabs.peaks (4.03, 2.64, 41.80 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-5.0 4103=100, 4163/3.0=99...(21) HA GLU 122 + HE3 LYS 123 OK 82 87 95 100 4.2-6.7 3.6/10334=77...(14) Violated in 0 structures by 0.00 A. Peak 4186 from aliabs.peaks (1.51, 2.64, 41.80 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 3.5-4.7 4.8=100 HB2 GLU 122 + HE3 LYS 123 OK 87 92 95 100 1.8-7.2 ~9468=60, ~9468=60...(29) Violated in 0 structures by 0.00 A. Peak 4187 from aliabs.peaks (1.45, 2.64, 41.80 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-4.6 4.8=100 HG2 LYS 48 - HE3 LYS 123 far 0 98 0 - 9.5-17.1 HG LEU 126 - HE3 LYS 123 far 0 96 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4188 from aliabs.peaks (0.34, 2.64, 41.80 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.6-3.7 3.8=100 QD2 LEU 42 - HE3 LYS 123 far 0 97 0 - 6.5-10.5 Violated in 0 structures by 0.00 A. Peak 4189 from aliabs.peaks (0.39, 2.64, 41.80 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.9-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 4190 from aliabs.peaks (1.12, 2.64, 41.80 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4191 from aliabs.peaks (1.23, 2.64, 41.80 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4192 from aliabs.peaks (2.35, 2.64, 41.80 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4193 from aliabs.peaks (2.64, 2.64, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE3 LYS 123 OK 100 100 - 100 Peak 4196 from aliabs.peaks (4.63, 4.63, 54.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 75 75 - 100 HA ASN 139 + HA ASN 139 OK 35 35 - 100 Peak 4197 from aliabs.peaks (1.81, 4.63, 54.27 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 - HA ASN 139 poor 9 45 20 - 4.0-7.4 HB2 ARG 141 - HA ASN 139 far 0 44 0 - 5.6-7.3 HD3 LYS 86 - HA LEU 87 far 0 73 0 - 6.3-7.4 HG LEU 72 - HA LEU 87 far 0 43 0 - 8.4-11.0 HB3 LEU 72 - HA LEU 87 far 0 79 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 4198 from aliabs.peaks (1.99, 4.63, 54.27 ppm; 3.89 A): 3 out of 6 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 142 + HA ASN 139 OK 36 46 90 88 2.4-5.0 10378=66, 1.8/10507=47...(4) HB2 GLU 90 + HA LEU 87 OK 36 51 75 93 3.6-5.9 8898/2802=51...(16) HB3 GLU 90 - HA LEU 87 far 0 73 0 - 5.1-6.9 HG3 GLU 122 - HA ARG 124 far 0 83 0 - 7.0-9.5 QE MET 113 - HA ASN 139 far 0 45 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 4199 from aliabs.peaks (1.65, 4.63, 54.27 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 124 + HA ARG 124 OK 100 100 100 100 3.6-4.2 3.8=100 HG2 ARG 89 - HA LEU 87 poor 8 73 30 37 2.9-6.2 7034/11690=37 HG3 ARG 141 - HA ASN 139 far 1 25 5 - 4.9-7.7 HG2 ARG 140 - HA ASN 139 far 0 50 0 - 5.5-6.6 HG13 ILE 136 - HA ASN 139 far 0 44 0 - 8.7-9.3 HD3 LYS 93 - HA LEU 87 far 0 74 0 - 8.9-12.3 Violated in 2 structures by 0.01 A. Peak 4200 from aliabs.peaks (1.58, 4.63, 54.27 ppm; 3.78 A): 1 out of 11 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.5 3.8=94, 3.0/4202=65...(17) HB2 LEU 126 - HA ARG 124 far 5 92 5 - 4.4-7.7 HD2 LYS 85 - HA LEU 87 far 3 65 5 - 4.7-8.4 HD3 LYS 85 - HA LEU 87 far 0 75 0 - 5.4-8.3 HG2 ARG 141 - HA ASN 139 far 0 31 0 - 5.6-7.1 HG2 ARG 144 - HA ASN 139 far 0 36 0 - 6.4-13.8 HG3 ARG 109 - HA ASN 139 far 0 49 0 - 7.1-11.0 HG2 ARG 109 - HA ASN 139 far 0 34 0 - 7.4-11.1 HB2 LEU 79 - HA ARG 124 far 0 96 0 - 9.5-12.5 HG2 ARG 109 - HA LEU 87 far 0 57 0 - 9.7-12.3 HG3 ARG 109 - HA LEU 87 far 0 78 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 4201 from aliabs.peaks (3.32, 4.63, 54.27 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.7 4241=100, 1.8/4202=78...(15) HB2 TRP 88 - HA LEU 87 far 0 80 0 - 4.9-6.3 HD3 ARG 109 - HA ASN 139 far 0 46 0 - 6.7-10.9 HB2 TRP 88 - HA ASN 139 far 0 50 0 - 10.0-12.4 Violated in 3 structures by 0.01 A. Peak 4202 from aliabs.peaks (3.22, 4.63, 54.27 ppm; 3.35 A): 1 out of 8 assignments used, quality = 1.00: * HD3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.7 4250=92, 1.8/4241=66...(15) HD3 ARG 89 - HA LEU 87 far 4 72 5 - 4.1-7.7 HD2 ARG 89 - HA LEU 87 far 0 47 0 - 5.1-8.1 HD2 ARG 141 - HA ASN 139 far 0 35 0 - 6.4-8.7 HD3 ARG 141 - HA ASN 139 far 0 40 0 - 7.1-8.7 HA VAL 73 - HA LEU 87 far 0 55 0 - 7.2-9.2 HD2 ARG 140 - HA ASN 139 far 0 48 0 - 7.5-8.5 HD3 ARG 140 - HA ASN 139 far 0 48 0 - 7.8-8.4 Violated in 9 structures by 0.07 A. Peak 4205 from aliabs.peaks (4.63, 1.81, 31.29 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HA PRO 129 - HB2 ARG 124 far 0 100 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 4206 from aliabs.peaks (1.81, 1.81, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 Peak 4207 from aliabs.peaks (1.99, 1.81, 31.29 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 122 - HB2 ARG 124 far 0 83 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 4208 from aliabs.peaks (1.65, 1.81, 31.29 ppm; 2.61 A): 1 out of 1 assignment used, quality = 0.92: * HG2 ARG 124 + HB2 ARG 124 OK 92 100 100 92 2.3-2.6 3.0=68, 7553/7551=18...(15) Violated in 2 structures by 0.00 A. Peak 4209 from aliabs.peaks (1.58, 1.81, 31.29 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 92 0 - 4.5-6.9 HB2 LEU 79 - HB2 ARG 124 far 0 96 0 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 4210 from aliabs.peaks (3.32, 1.81, 31.29 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-4.2 3.8=100 HB3 PHE 38 - HB2 ARG 124 far 0 63 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 4211 from aliabs.peaks (3.22, 1.81, 31.29 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-4.2 3.8=100 HB3 TYR 117 - HB2 ARG 124 far 0 99 0 - 9.9-13.5 HA VAL 73 - HB2 ARG 124 far 0 78 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4214 from aliabs.peaks (4.63, 1.99, 31.29 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 129 - HB3 ARG 124 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 4215 from aliabs.peaks (1.81, 1.99, 31.29 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HB3 ARG 124 far 0 89 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 4216 from aliabs.peaks (1.99, 1.99, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 4217 from aliabs.peaks (1.65, 1.99, 31.29 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 4218 from aliabs.peaks (1.58, 1.99, 31.29 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 126 + HB3 ARG 124 OK 64 92 70 100 2.8-6.4 3.1/9495=70...(40) HB2 LEU 79 - HB3 ARG 124 far 0 96 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 4219 from aliabs.peaks (3.32, 1.99, 31.29 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4220 from aliabs.peaks (3.22, 1.99, 31.29 ppm; 6.39 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.2-3.9 3.8=100 HA VAL 73 - HB3 ARG 124 far 0 78 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4223 from aliabs.peaks (4.63, 1.65, 26.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.6-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 4224 from aliabs.peaks (1.81, 1.65, 26.40 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.6 3.0=100 HB VAL 80 - HG2 ARG 124 far 0 89 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4225 from aliabs.peaks (1.99, 1.65, 26.40 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 GLU 75 - HG2 ARG 124 far 0 92 0 - 7.8-10.8 HG3 GLU 122 - HG2 ARG 124 far 0 83 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 4226 from aliabs.peaks (1.65, 1.65, 26.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HG2 ARG 124 OK 100 100 - 100 Peak 4227 from aliabs.peaks (1.58, 1.65, 26.40 ppm; 2.70 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HG2 ARG 124 far 0 92 0 - 4.3-6.6 HB2 LEU 79 - HG2 ARG 124 far 0 96 0 - 6.2-9.8 Violated in 0 structures by 0.00 A. Peak 4228 from aliabs.peaks (3.32, 1.65, 26.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 63 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4229 from aliabs.peaks (3.22, 1.65, 26.40 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 78 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 4232 from aliabs.peaks (4.63, 1.58, 26.40 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.5 3.8=100 HA ASN 139 - HG3 ARG 109 far 0 51 0 - 7.1-11.0 HA LEU 87 - HG3 ARG 109 far 0 66 0 - 9.8-13.0 HA PRO 129 - HG3 ARG 109 far 0 70 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 4233 from aliabs.peaks (1.81, 1.58, 26.40 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 86 - HG3 ARG 109 far 0 64 0 - 7.2-12.4 HB VAL 80 - HG3 ARG 109 far 0 56 0 - 8.1-11.9 HB3 ARG 145 - HG3 ARG 109 far 0 51 0 - 9.5-25.2 HD3 LYS 34 - HG3 ARG 124 far 0 97 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 4234 from aliabs.peaks (1.99, 1.58, 26.40 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 113 + HG3 ARG 109 OK 39 64 65 94 2.2-5.7 9338/3.0=66, 9336/1.8=50...(10) QE MET 59 - HG3 ARG 109 far 0 59 0 - 6.9-9.3 HG3 GLU 122 - HG3 ARG 124 far 0 83 0 - 6.9-10.4 HB2 GLN 111 - HG3 ARG 109 far 0 70 0 - 8.1-10.6 HB3 GLU 75 - HG3 ARG 124 far 0 92 0 - 8.4-12.3 HB2 GLU 142 - HG3 ARG 109 far 0 65 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 4235 from aliabs.peaks (1.65, 1.58, 26.40 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 + HG3 ARG 109 OK 32 63 55 92 2.5-4.9 ~9669=19, ~9668=18...(20) HG2 ARG 140 - HG3 ARG 109 far 0 70 0 - 6.6-10.6 HB2 LYS 114 - HG3 ARG 109 far 0 69 0 - 8.6-11.4 HB VAL 71 - HG3 ARG 124 far 0 97 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4236 from aliabs.peaks (1.58, 1.58, 26.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 124 + HG3 ARG 124 OK 100 100 - 100 HG3 ARG 109 + HG3 ARG 109 OK 69 69 - 100 Peak 4237 from aliabs.peaks (3.32, 1.58, 26.40 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 66 66 100 100 2.2-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 70 0 - 6.0-8.8 HB3 PHE 38 - HG3 ARG 124 far 0 63 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 4238 from aliabs.peaks (3.22, 1.58, 26.40 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 109 far 0 68 0 - 7.3-12.1 HD3 ARG 140 - HG3 ARG 109 far 0 68 0 - 7.9-11.1 HB3 TYR 117 - HG3 ARG 109 far 0 68 0 - 8.4-13.2 HA VAL 73 - HG3 ARG 109 far 0 48 0 - 8.4-11.0 HA VAL 73 - HG3 ARG 124 far 0 78 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 4241 from aliabs.peaks (4.63, 3.32, 40.91 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.0-3.7 4201=97, 4202/1.8=77...(15) Violated in 4 structures by 0.02 A. Peak 4242 from aliabs.peaks (1.81, 3.32, 40.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.1-4.2 3.8=100 HB VAL 80 - HD2 ARG 124 far 0 89 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 4243 from aliabs.peaks (1.99, 3.32, 40.91 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.5-3.9 3.8=100 HG3 GLU 122 - HD2 ARG 124 far 0 83 0 - 6.8-12.2 HB3 GLU 75 - HD2 ARG 124 far 0 92 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 4244 from aliabs.peaks (1.65, 3.32, 40.91 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 71 - HD2 ARG 124 far 0 97 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 4245 from aliabs.peaks (1.58, 3.32, 40.91 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HD2 ARG 124 far 9 92 10 - 2.7-8.5 HB2 LEU 79 - HD2 ARG 124 far 0 96 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 4246 from aliabs.peaks (3.32, 3.32, 40.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD2 ARG 124 OK 100 100 - 100 Peak 4247 from aliabs.peaks (3.22, 3.32, 40.91 ppm; 2.78 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 73 - HD2 ARG 124 far 0 78 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 4250 from aliabs.peaks (4.63, 3.22, 40.91 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.0-3.7 4202=100, 4241/1.8=69...(15) Violated in 4 structures by 0.04 A. Peak 4251 from aliabs.peaks (1.81, 3.22, 40.91 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-4.2 3.8=100 HB VAL 80 - HD3 ARG 124 far 0 89 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4252 from aliabs.peaks (1.99, 3.22, 40.91 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-3.9 3.8=100 HB3 GLU 75 - HD3 ARG 124 far 0 92 0 - 7.6-11.7 HG3 GLU 122 - HD3 ARG 124 far 0 83 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 4253 from aliabs.peaks (1.65, 3.22, 40.91 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 71 - HD3 ARG 124 far 0 97 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 4254 from aliabs.peaks (1.58, 3.22, 40.91 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 9 92 10 - 2.8-7.9 HB2 LEU 79 - HD3 ARG 124 far 0 96 0 - 7.4-12.1 Violated in 0 structures by 0.00 A. Peak 4255 from aliabs.peaks (3.32, 3.22, 40.91 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 - HD3 ARG 124 far 0 63 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 4256 from aliabs.peaks (3.22, 3.22, 40.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 124 + HD3 ARG 124 OK 100 100 - 100 Peak 4259 from aliabs.peaks (3.77, 3.77, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 Peak 4260 from aliabs.peaks (4.15, 3.77, 47.69 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + HA2 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 HA CYS 121 + HA2 GLY 125 OK 44 81 100 55 1.9-4.1 10317=28, 10313/3.6=18...(4) HA LEU 126 - HA2 GLY 125 far 0 100 0 - 4.5-4.9 HA GLU 120 - HA2 GLY 125 far 0 97 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 4263 from aliabs.peaks (3.77, 4.15, 47.69 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA3 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4264 from aliabs.peaks (4.15, 4.15, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 Peak 4267 from aliabs.peaks (4.15, 4.15, 56.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 Peak 4268 from aliabs.peaks (1.57, 4.15, 56.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 6.8-10.4 HG3 ARG 124 - HA LEU 126 far 0 92 0 - 6.9-7.7 HB2 LEU 79 - HA LEU 126 far 0 65 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 4269 from aliabs.peaks (1.86, 4.15, 56.34 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 76 - HA LEU 126 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 4270 from aliabs.peaks (1.46, 4.15, 56.34 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 2.8-3.8 2.1/4272=90, 4.3=78...(18) HB3 LYS 123 - HA LEU 126 far 0 96 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 4271 from aliabs.peaks (0.65, 4.15, 56.34 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HA LEU 126 OK 100 100 100 100 1.9-4.1 4.0=95, 2.1/4272=90...(21) QD2 LEU 79 - HA LEU 126 far 0 97 0 - 7.8-10.1 Violated in 15 structures by 0.06 A. Peak 4272 from aliabs.peaks (0.81, 4.15, 56.34 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-3.5 4307=93, 4308/3.0=43...(16) QG2 THR 74 - HA LEU 126 far 0 99 0 - 4.9-7.3 QG1 VAL 80 - HA LEU 126 far 0 100 0 - 7.2-8.7 QD1 LEU 79 - HA LEU 126 far 0 99 0 - 8.3-10.6 Violated in 8 structures by 0.15 A. Peak 4275 from aliabs.peaks (4.15, 1.57, 41.41 ppm; 4.39 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 125 - HB2 LEU 126 far 10 100 10 - 5.1-6.6 HA GLU 120 - HB2 LEU 126 far 9 92 10 - 4.8-8.4 HA CYS 121 - HB2 LEU 126 far 3 68 5 - 5.2-7.9 HA GLU 120 - HB3 LEU 79 far 0 40 0 - 5.6-9.7 HA LEU 126 - HB3 LEU 79 far 0 48 0 - 6.8-10.4 HA CYS 121 - HB3 LEU 79 far 0 26 0 - 7.1-11.0 HA LYS 76 - HB2 LEU 126 far 0 99 0 - 8.4-11.1 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 9.3-12.8 HA GLU 131 - HB3 LEU 79 far 0 47 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 4276 from aliabs.peaks (1.57, 1.57, 41.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 79 + HB3 LEU 79 OK 35 35 - 100 Peak 4277 from aliabs.peaks (1.86, 1.57, 41.41 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 126 - HB3 LEU 79 far 2 48 5 - 4.7-8.7 HG LEU 69 - HB3 LEU 79 far 0 48 0 - 6.4-9.2 HB3 LYS 76 - HB2 LEU 126 far 0 100 0 - 7.7-10.1 HB3 LYS 76 - HB3 LEU 79 far 0 48 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 4278 from aliabs.peaks (1.46, 1.57, 41.41 ppm; 3.79 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 126 - HB3 LEU 79 far 2 48 5 - 4.0-9.1 HB3 LYS 123 - HB2 LEU 126 far 0 96 0 - 7.9-12.1 HG12 ILE 91 - HB3 LEU 79 far 0 29 0 - 8.6-10.9 HB2 LYS 76 - HB2 LEU 126 far 0 95 0 - 8.9-11.4 QB ALA 134 - HB3 LEU 79 far 0 33 0 - 9.0-10.9 HB2 LYS 76 - HB3 LEU 79 far 0 41 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4279 from aliabs.peaks (0.65, 1.57, 41.41 ppm; 4.57 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 79 + HB3 LEU 79 OK 43 43 100 100 2.1-2.7 3.1=100 QD1 LEU 126 - HB3 LEU 79 poor 19 48 40 - 3.8-8.3 QD2 LEU 79 - HB2 LEU 126 far 10 97 10 - 5.2-9.6 HB3 LEU 116 - HB3 LEU 79 far 0 28 0 - 5.8-8.1 QD2 LEU 64 - HB3 LEU 79 far 0 46 0 - 9.1-11.2 HB3 LEU 116 - HB2 LEU 126 far 0 71 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 4280 from aliabs.peaks (0.81, 1.57, 41.41 ppm; 4.18 A): 3 out of 10 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 THR 74 + HB2 LEU 126 OK 59 99 60 100 4.0-6.0 4304/3.1=42, ~9492=38...(26) QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 2.1-3.2 3.1=100 QD2 LEU 126 - HB3 LEU 79 poor 10 48 20 - 3.6-8.1 QG2 THR 74 - HB3 LEU 79 far 7 46 15 - 4.7-6.3 QG1 VAL 80 - HB3 LEU 79 far 0 48 0 - 5.2-6.8 QG1 VAL 80 - HB2 LEU 126 far 0 100 0 - 5.8-9.4 QD1 LEU 79 - HB2 LEU 126 far 0 99 0 - 6.2-10.0 QD1 LEU 95 - HB3 LEU 79 far 0 30 0 - 8.9-12.7 QD2 LEU 72 - HB3 LEU 79 far 0 38 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4283 from aliabs.peaks (4.15, 1.86, 41.41 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 - HB3 LEU 126 poor 9 68 30 44 5.2-8.1 10313/4.0=31, ~9450=9...(5) HA3 GLY 125 - HB3 LEU 126 far 5 100 5 - 5.5-6.6 HA GLU 120 - HB3 LEU 126 far 0 92 0 - 6.0-8.1 HA LYS 76 - HB3 LEU 126 far 0 99 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 4284 from aliabs.peaks (1.57, 1.86, 41.41 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 79 - HB3 LEU 126 far 4 85 5 - 4.7-8.7 HB2 LEU 79 - HB3 LEU 126 far 0 65 0 - 5.3-9.0 HG3 ARG 124 - HB3 LEU 126 far 0 92 0 - 6.2-8.1 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 8.6-12.7 HD2 LYS 85 - HB3 LEU 126 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4285 from aliabs.peaks (1.86, 1.86, 41.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 Peak 4286 from aliabs.peaks (1.46, 1.86, 41.41 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 95 0 - 8.5-10.7 HB3 LYS 123 - HB3 LEU 126 far 0 96 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4287 from aliabs.peaks (0.65, 1.86, 41.41 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.9-2.9 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 0 97 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 4288 from aliabs.peaks (0.81, 1.86, 41.41 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 THR 74 + HB3 LEU 126 OK 39 99 40 99 4.0-5.6 4304/3.1=38, ~9492=31...(26) QG1 VAL 80 - HB3 LEU 126 far 0 100 0 - 5.8-8.5 QD1 LEU 79 - HB3 LEU 126 far 0 99 0 - 6.5-9.5 Violated in 0 structures by 0.00 A. Peak 4291 from aliabs.peaks (4.15, 1.46, 27.00 ppm; 4.59 A): 4 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.8-3.8 4.3=100 HA3 GLY 125 + HG LEU 126 OK 69 100 70 98 4.4-7.0 3.6/7577=73, 3.0/9489=67...(9) HA GLU 120 + HG LEU 126 OK 41 92 60 74 3.7-6.9 4013=38, 4299/2.1=24...(10) HA CYS 121 + HG LEU 126 OK 25 68 60 61 3.9-7.4 10313/7577=29...(6) HA LYS 76 - HG LEU 126 far 0 99 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 4292 from aliabs.peaks (1.57, 1.46, 27.00 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 124 + HG LEU 126 OK 28 92 30 100 3.8-7.1 11072/2.1=51...(45) HB3 LEU 79 - HG LEU 126 far 4 85 5 - 4.0-9.1 HB2 LEU 79 - HG LEU 126 far 3 65 5 - 3.9-8.9 HD3 LYS 85 - HG LEU 126 far 0 99 0 - 8.9-15.0 HD2 LYS 76 - HG LEU 126 far 0 73 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 4293 from aliabs.peaks (1.86, 1.46, 27.00 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 76 - HG LEU 126 far 0 100 0 - 7.0-10.6 HG LEU 69 - HG LEU 126 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 4294 from aliabs.peaks (1.46, 1.46, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 Peak 4295 from aliabs.peaks (0.65, 1.46, 27.00 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 79 - HG LEU 126 far 0 97 0 - 5.3-9.4 HB3 LEU 116 - HG LEU 126 far 0 71 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 4296 from aliabs.peaks (0.81, 1.46, 27.00 ppm; 3.88 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HG LEU 126 OK 99 99 100 100 2.0-4.7 4304/2.1=47, ~9492=44...(32) QD1 LEU 79 - HG LEU 126 far 0 99 0 - 5.5-9.8 QG1 VAL 80 - HG LEU 126 far 0 100 0 - 7.1-9.8 QD2 LEU 72 - HG LEU 126 far 0 90 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4299 from aliabs.peaks (4.15, 0.65, 24.26 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-4.1 4307/2.1=79, 4271=66...(20) HA GLU 120 + QD1 LEU 126 OK 33 92 55 65 3.1-5.5 3.8/9494=23, 4013/2.1=16...(12) HA3 GLY 125 - QD1 LEU 126 far 0 100 0 - 4.3-6.4 HA CYS 121 - QD1 LEU 126 far 0 68 0 - 4.5-7.1 HA LYS 76 - QD1 LEU 126 far 0 99 0 - 6.2-7.9 Violated in 14 structures by 0.18 A. Peak 4300 from aliabs.peaks (1.57, 0.65, 24.26 ppm; 3.13 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-3.2 3.1=100 HG3 ARG 124 + QD1 LEU 126 OK 32 92 35 100 3.5-4.5 1.8/10257=51...(37) HB3 LEU 79 - QD1 LEU 126 far 4 85 5 - 3.8-8.3 HB2 LEU 79 - QD1 LEU 126 far 0 65 0 - 4.2-7.2 HD2 LYS 76 - QD1 LEU 126 far 0 73 0 - 7.1-9.7 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 8.0-11.4 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 8.5-11.4 HG3 ARG 109 - QD1 LEU 126 far 0 97 0 - 8.8-13.3 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 4301 from aliabs.peaks (1.86, 0.65, 24.26 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.9 3.1=100 HB3 LYS 76 - QD1 LEU 126 far 0 100 0 - 5.8-7.2 HG LEU 69 - QD1 LEU 126 far 0 100 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 4302 from aliabs.peaks (1.46, 0.65, 24.26 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 6.7-8.8 HB2 LYS 76 - QD1 LEU 126 far 0 95 0 - 6.8-8.3 HG12 ILE 91 - QD1 LEU 126 far 0 73 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 4303 from aliabs.peaks (0.65, 0.65, 24.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 4304 from aliabs.peaks (0.81, 0.65, 24.26 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 95 99 100 96 1.8-3.1 4311=46, 2.1/9492=29...(30) QD1 LEU 79 - QD1 LEU 126 far 0 99 0 - 5.4-7.6 QG1 VAL 80 - QD1 LEU 126 far 0 100 0 - 6.0-7.9 QD2 LEU 72 - QD1 LEU 126 far 0 90 0 - 7.8-9.2 QD2 LEU 95 - QD1 LEU 126 far 0 97 0 - 9.6-12.3 QD1 LEU 95 - QD1 LEU 126 far 0 76 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4307 from aliabs.peaks (4.15, 0.81, 22.01 ppm; 2.62 A): 1 out of 18 assignments used, quality = 0.93: * HA LEU 126 + QD2 LEU 126 OK 93 100 95 98 2.2-3.5 4272=68, 3.0/4308=33...(15) HA GLU 120 - QG2 THR 74 far 8 76 10 - 3.4-4.8 HA GLU 120 - QD2 LEU 126 poor 7 92 25 31 2.1-7.2 4299/2.1=10, 4013/2.1=8...(7) HA CYS 121 - QD2 LEU 126 far 7 68 10 - 3.1-7.5 HA GLU 131 - QG1 VAL 80 far 0 95 0 - 3.7-4.8 HA3 GLY 125 - QD2 LEU 126 far 0 100 0 - 3.8-6.1 HA LEU 126 - QG2 THR 74 far 0 88 0 - 4.9-7.3 HA CYS 121 - QG2 THR 74 far 0 53 0 - 5.9-7.8 HA LYS 76 - QD2 LEU 72 far 0 64 0 - 6.4-8.1 HA LYS 76 - QD2 LEU 126 far 0 99 0 - 6.5-9.6 HA3 GLY 125 - QG2 THR 74 far 0 86 0 - 6.6-8.6 HA LEU 126 - QG1 VAL 80 far 0 96 0 - 7.2-8.7 HA LYS 76 - QG2 THR 74 far 0 85 0 - 7.5-7.7 HA CYS 121 - QG1 VAL 80 far 0 62 0 - 8.8-10.1 HA PHE 38 - QG2 THR 74 far 0 66 0 - 9.0-10.9 HA GLU 120 - QG1 VAL 80 far 0 85 0 - 9.1-11.4 HA3 GLY 125 - QG1 VAL 80 far 0 95 0 - 9.2-11.2 HA LYS 76 - QG1 VAL 80 far 0 94 0 - 9.7-10.9 Violated in 12 structures by 0.32 A. Peak 4308 from aliabs.peaks (1.57, 0.81, 22.01 ppm; 2.78 A): 1 out of 31 assignments used, quality = 0.97: * HB2 LEU 126 + QD2 LEU 126 OK 97 100 100 97 2.1-3.2 3.1=69, 3.0/4307=42...(14) HG3 ARG 124 - QG2 THR 74 poor 15 76 30 65 2.7-5.1 1.8/11070=19, 10677=14...(10) HG3 ARG 124 - QD2 LEU 126 far 9 92 10 - 3.6-5.5 HB3 LEU 79 - QD2 LEU 126 far 4 85 5 - 3.6-8.1 HB2 LEU 79 - QD2 LEU 126 far 3 65 5 - 3.4-8.3 HB2 LEU 126 - QG2 THR 74 far 0 88 0 - 4.0-6.0 HB2 LEU 79 - QG2 THR 74 far 0 51 0 - 4.4-5.3 HB3 LEU 79 - QG2 THR 74 far 0 68 0 - 4.7-6.3 HB3 LEU 79 - QG1 VAL 80 far 0 78 0 - 5.2-6.8 HB2 LEU 79 - QG1 VAL 80 far 0 59 0 - 5.6-6.8 HB2 LEU 126 - QG1 VAL 80 far 0 96 0 - 5.8-9.4 HD2 LYS 76 - QD2 LEU 72 far 0 41 0 - 5.8-7.6 HG2 LYS 93 - QD2 LEU 72 far 0 34 0 - 5.8-8.4 HD2 LYS 85 - QG1 VAL 80 far 0 96 0 - 6.3-8.7 HD3 LYS 85 - QG1 VAL 80 far 0 95 0 - 6.4-8.7 HD2 LYS 76 - QG2 THR 74 far 0 58 0 - 6.7-9.1 HG3 ARG 109 - QG1 VAL 80 far 0 92 0 - 6.8-10.0 HG2 ARG 109 - QG1 VAL 80 far 0 95 0 - 6.9-9.0 HD2 LYS 76 - QD2 LEU 126 far 0 73 0 - 7.9-11.3 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 8.0-12.1 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 8.2-12.4 HB2 LEU 66 - QD2 LEU 72 far 0 58 0 - 8.9-11.2 HD3 LYS 85 - QG2 THR 74 far 0 86 0 - 9.0-12.3 HG3 ARG 109 - QG2 THR 74 far 0 82 0 - 9.2-11.8 HB2 LEU 66 - QG2 THR 74 far 0 79 0 - 9.2-10.2 HB2 LEU 79 - QD2 LEU 72 far 0 36 0 - 9.4-11.2 HG2 ARG 109 - QG2 THR 74 far 0 86 0 - 9.5-11.6 HD2 LYS 85 - QG2 THR 74 far 0 87 0 - 9.6-12.1 HB3 LEU 79 - QD2 LEU 72 far 0 49 0 - 9.7-11.9 HG3 ARG 124 - QD2 LEU 72 far 0 55 0 - 9.7-13.2 HG2 ARG 109 - QD2 LEU 126 far 0 99 0 - 9.7-14.4 Violated in 4 structures by 0.07 A. Peak 4309 from aliabs.peaks (1.86, 0.81, 22.01 ppm; 3.14 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 126 - QG2 THR 74 far 4 88 5 - 4.0-5.6 HB2 LYS 93 - QD2 LEU 72 far 0 51 0 - 5.7-7.8 HB3 LEU 126 - QG1 VAL 80 far 0 96 0 - 5.8-8.5 HB3 LYS 93 - QD2 LEU 72 far 0 31 0 - 6.0-7.1 HG LEU 69 - QD2 LEU 72 far 0 66 0 - 6.0-7.6 HB3 LYS 76 - QD2 LEU 126 far 0 100 0 - 6.1-8.8 HB3 LYS 76 - QG2 THR 74 far 0 87 0 - 6.4-6.6 HG LEU 69 - QG2 THR 74 far 0 88 0 - 6.5-7.3 HB3 LYS 76 - QD2 LEU 72 far 0 66 0 - 6.6-7.9 HB3 LYS 85 - QG1 VAL 80 far 0 95 0 - 7.7-8.8 HB3 LYS 76 - QG1 VAL 80 far 0 96 0 - 7.9-9.3 HG LEU 69 - QD2 LEU 126 far 0 100 0 - 8.8-12.7 Violated in 9 structures by 0.02 A. Peak 4310 from aliabs.peaks (1.46, 0.81, 22.01 ppm; 2.76 A): 2 out of 19 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 126 + QG2 THR 74 OK 25 88 30 95 2.0-4.7 2.1/4304=31, 4296=23...(25) QB ALA 134 - QG1 VAL 80 far 0 74 0 - 3.9-4.6 HB3 LYS 123 - QG2 THR 74 far 0 80 0 - 5.6-9.2 HG12 ILE 91 - QD2 LEU 72 far 0 41 0 - 5.9-6.5 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 6.2-9.0 HB3 LEU 29 - QD2 LEU 72 far 0 46 0 - 6.7-9.9 HB2 LYS 76 - QD2 LEU 72 far 0 58 0 - 6.7-8.4 HG LEU 126 - QG1 VAL 80 far 0 96 0 - 7.1-9.8 HB2 LYS 76 - QD2 LEU 126 far 0 95 0 - 7.1-9.8 HB2 LYS 76 - QG2 THR 74 far 0 79 0 - 7.8-8.0 HG3 LYS 86 - QG1 VAL 80 far 0 96 0 - 7.8-10.3 HG12 ILE 91 - QG2 THR 74 far 0 58 0 - 7.9-9.1 HB3 LEU 66 - QG2 THR 74 far 0 87 0 - 8.1-9.3 HB3 LEU 66 - QD2 LEU 72 far 0 65 0 - 8.6-11.0 HB2 LYS 76 - QG1 VAL 80 far 0 88 0 - 8.7-9.8 HG LEU 126 - QD2 LEU 72 far 0 66 0 - 9.6-12.5 HG12 ILE 91 - QD2 LEU 126 far 0 73 0 - 9.9-13.5 QB ALA 134 - QD2 LEU 126 far 0 81 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4311 from aliabs.peaks (0.65, 0.81, 22.01 ppm; 2.50 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 84 88 100 96 1.8-3.1 4304=49, 9492/2.1=29...(29) QD2 LEU 79 - QD2 LEU 126 far 0 97 0 - 4.0-8.5 QD2 LEU 79 - QG2 THR 74 far 0 81 0 - 4.9-5.9 QD2 LEU 79 - QG1 VAL 80 far 0 91 0 - 4.9-5.9 HB3 LEU 116 - QG2 THR 74 far 0 56 0 - 4.9-6.5 QD1 LEU 126 - QG1 VAL 80 far 0 96 0 - 6.0-7.9 HB3 LEU 116 - QD2 LEU 126 far 0 71 0 - 6.2-10.8 QD2 LEU 64 - QD2 LEU 72 far 0 64 0 - 7.7-9.5 QD1 LEU 126 - QD2 LEU 72 far 0 66 0 - 7.8-9.2 QD2 LEU 64 - QG2 THR 74 far 0 86 0 - 8.8-9.4 HB3 LEU 116 - QD2 LEU 72 far 0 39 0 - 8.9-10.7 QD2 LEU 79 - QD2 LEU 72 far 0 60 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4312 from aliabs.peaks (0.81, 0.81, 22.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 QG1 VAL 80 + QG1 VAL 80 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 85 85 - 100 QD2 LEU 72 + QD2 LEU 72 OK 54 54 - 100 Peak 4315 from aliabs.peaks (4.72, 4.72, 57.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 127 + HA SER 127 OK 100 100 - 100 Peak 4316 from aliabs.peaks (3.84, 4.72, 57.07 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HA SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4317 from aliabs.peaks (4.00, 4.72, 57.07 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 122 - HA SER 127 far 0 90 0 - 9.9-11.9 HA MET 113 - HA SER 127 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4320 from aliabs.peaks (4.72, 3.84, 64.70 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB2 SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 117 - HB2 SER 127 far 0 57 0 - 5.9-11.2 Violated in 0 structures by 0.00 A. Peak 4321 from aliabs.peaks (3.84, 3.84, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HB2 SER 127 OK 100 100 - 100 Peak 4322 from aliabs.peaks (4.00, 3.84, 64.70 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 127 + HB2 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 113 - HB2 SER 127 far 0 100 0 - 8.1-12.8 HA GLU 122 - HB2 SER 127 far 0 90 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 4325 from aliabs.peaks (4.72, 4.00, 64.70 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 117 - HB3 SER 127 far 0 57 0 - 5.3-10.7 HA LEU 116 - HB3 SER 127 far 0 100 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 4326 from aliabs.peaks (3.84, 4.00, 64.70 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 118 - HB3 SER 127 far 0 97 0 - 8.4-13.8 HA GLN 133 - HB3 SER 127 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4327 from aliabs.peaks (4.00, 4.00, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HB3 SER 127 OK 100 100 - 100 Peak 4330 from aliabs.peaks (5.28, 5.28, 50.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HA ASN 128 OK 100 100 - 100 Peak 4331 from aliabs.peaks (2.80, 5.28, 50.43 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HA ASN 128 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 85 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 4332 from aliabs.peaks (3.00, 5.28, 50.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HA ASN 128 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4336 from aliabs.peaks (5.28, 2.80, 39.64 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4337 from aliabs.peaks (2.80, 2.80, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 128 + HB2 ASN 128 OK 100 100 - 100 Peak 4338 from aliabs.peaks (3.00, 2.80, 39.64 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB2 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4342 from aliabs.peaks (5.28, 3.00, 39.64 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4343 from aliabs.peaks (2.80, 3.00, 39.64 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HB3 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 130 - HB3 ASN 128 far 4 85 5 - 3.1-5.6 Violated in 0 structures by 0.00 A. Peak 4344 from aliabs.peaks (3.00, 3.00, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB3 ASN 128 OK 100 100 - 100 Peak 4347 from aliabs.peaks (5.28, 3.92, 50.80 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.3-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4348 from aliabs.peaks (3.92, 5.28, 50.43 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.6 4347=100, 1.8/4349=77...(38) HD3 PRO 129 + HA ASN 128 OK 73 73 100 100 2.3-2.6 3.8=98, 1.8/4347=78...(36) Violated in 0 structures by 0.00 A. Peak 4349 from aliabs.peaks (5.28, 3.95, 50.80 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.3-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 4350 from aliabs.peaks (3.95, 5.28, 50.43 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.6 4349=100, 1.8/4347=76...(37) HD2 PRO 129 + HA ASN 128 OK 73 73 100 100 2.3-2.6 3.8=93, 1.8/4349=75...(38) Violated in 0 structures by 0.00 A. Peak 4351 from aliabs.peaks (4.63, 3.92, 50.80 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4352 from aliabs.peaks (2.09, 3.92, 50.80 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD2 PRO 129 far 0 100 0 - 6.6-8.8 HG2 GLU 122 - HD2 PRO 129 far 0 99 0 - 8.7-12.5 HG2 PRO 118 - HD2 PRO 129 far 0 83 0 - 9.3-12.8 HD2 ARG 49 - HD2 PRO 129 far 0 100 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 4353 from aliabs.peaks (2.60, 3.92, 50.80 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 100 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 4354 from aliabs.peaks (2.17, 3.92, 50.80 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 113 - HD2 PRO 129 far 0 90 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 4355 from aliabs.peaks (2.26, 3.92, 50.80 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 120 - HD2 PRO 129 far 0 68 0 - 5.8-12.0 HG2 GLU 120 - HD2 PRO 129 far 0 83 0 - 5.9-12.3 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 7.0-9.3 HB3 MET 113 - HD2 PRO 129 far 0 99 0 - 8.8-13.2 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 4356 from aliabs.peaks (3.92, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 129 + HD2 PRO 129 OK 100 100 - 100 Peak 4357 from aliabs.peaks (3.95, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HD2 PRO 129 + HD2 PRO 129 OK 73 73 - 100 Reference assignment not found: HD3 PRO 129 - HD2 PRO 129 Peak 4359 from aliabs.peaks (4.63, 3.95, 50.80 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4360 from aliabs.peaks (2.09, 3.95, 50.80 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 131 - HD3 PRO 129 far 0 100 0 - 6.5-8.4 HG2 GLU 122 - HD3 PRO 129 far 0 99 0 - 9.6-12.9 HG2 PRO 118 - HD3 PRO 129 far 0 83 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 4361 from aliabs.peaks (2.60, 3.95, 50.80 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 5 100 5 - 6.0-11.5 Violated in 0 structures by 0.00 A. Peak 4362 from aliabs.peaks (2.17, 3.95, 50.80 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4363 from aliabs.peaks (2.26, 3.95, 50.80 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 120 - HD3 PRO 129 far 0 68 0 - 5.8-12.6 HG2 GLU 120 - HD3 PRO 129 far 0 83 0 - 6.1-12.1 HG2 GLU 131 - HD3 PRO 129 far 0 97 0 - 6.6-9.6 HG2 MET 113 - HD3 PRO 129 far 0 96 0 - 9.8-12.9 HB3 MET 113 - HD3 PRO 129 far 0 99 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 4364 from aliabs.peaks (3.92, 3.95, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HD3 PRO 129 + HD3 PRO 129 OK 73 73 - 100 Reference assignment not found: HD2 PRO 129 - HD3 PRO 129 Peak 4365 from aliabs.peaks (3.95, 3.95, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 129 + HD3 PRO 129 OK 100 100 - 100 Peak 4367 from aliabs.peaks (4.63, 4.63, 65.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HA PRO 129 OK 100 100 - 100 Peak 4368 from aliabs.peaks (2.09, 4.63, 65.40 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 129 + HA PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 131 - HA PRO 129 far 0 100 0 - 6.3-7.7 HG2 PRO 118 - HA PRO 129 far 0 83 0 - 8.9-10.8 HD2 ARG 49 - HA PRO 129 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 4369 from aliabs.peaks (2.60, 4.63, 65.40 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HA PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HA PRO 129 far 0 100 0 - 5.5-11.5 Violated in 0 structures by 0.00 A. Peak 4370 from aliabs.peaks (2.17, 4.63, 65.40 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HA PRO 129 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 MET 113 - HA PRO 129 far 0 90 0 - 6.3-9.7 Violated in 20 structures by 0.07 A. Peak 4371 from aliabs.peaks (2.26, 4.63, 65.40 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 GLU 120 - HA PRO 129 far 0 83 0 - 5.5-10.5 HB3 MET 113 - HA PRO 129 far 0 99 0 - 5.9-9.1 HG3 GLU 120 - HA PRO 129 far 0 68 0 - 6.0-11.4 HG2 GLU 131 - HA PRO 129 far 0 97 0 - 6.1-8.5 HG2 MET 113 - HA PRO 129 far 0 96 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 4372 from aliabs.peaks (3.92, 4.63, 65.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 129 + HA PRO 129 OK 73 73 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4373 from aliabs.peaks (3.95, 4.63, 65.40 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 129 + HA PRO 129 OK 73 73 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4375 from aliabs.peaks (4.63, 2.09, 31.98 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 32 - HB3 LYS 36 far 0 69 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 4376 from aliabs.peaks (2.09, 2.09, 31.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HB2 PRO 129 OK 100 100 - 100 HB3 LYS 36 + HB3 LYS 36 OK 68 68 - 100 Peak 4377 from aliabs.peaks (2.60, 2.09, 31.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 120 - HB2 PRO 129 far 0 100 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 4378 from aliabs.peaks (2.17, 2.09, 31.98 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HG LEU 29 - HB3 LYS 36 far 0 59 0 - 6.6-9.2 HB2 MET 113 - HB2 PRO 129 far 0 90 0 - 7.8-11.3 HB2 GLN 25 - HB3 LYS 36 far 0 78 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 4379 from aliabs.peaks (2.26, 2.09, 31.98 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 37 - HB3 LYS 36 far 0 44 0 - 5.0-7.4 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 6.8-10.4 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 7.4-11.1 HG2 GLU 120 - HB2 PRO 129 far 0 83 0 - 7.8-12.6 HG3 GLU 120 - HB2 PRO 129 far 0 68 0 - 7.8-13.3 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 4380 from aliabs.peaks (3.92, 2.09, 31.98 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 73 73 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 52 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4381 from aliabs.peaks (3.95, 2.09, 31.98 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 73 73 100 100 3.9-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 78 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4383 from aliabs.peaks (4.63, 2.60, 31.98 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4384 from aliabs.peaks (2.09, 2.60, 31.98 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 - HB3 PRO 129 far 0 83 0 - 7.9-9.7 HD2 ARG 49 - HB3 PRO 129 far 0 100 0 - 8.1-11.1 HB2 GLU 131 - HB3 PRO 129 far 0 100 0 - 8.2-9.5 HG2 GLU 122 - HB3 PRO 129 far 0 99 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 4385 from aliabs.peaks (2.60, 2.60, 31.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HB3 PRO 129 OK 100 100 - 100 Peak 4386 from aliabs.peaks (2.17, 2.60, 31.98 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HB3 PRO 129 far 0 90 0 - 7.1-10.8 Violated in 0 structures by 0.00 A. Peak 4387 from aliabs.peaks (2.26, 2.60, 31.98 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 GLU 120 - HB3 PRO 129 far 0 68 0 - 6.2-11.6 HG2 GLU 120 - HB3 PRO 129 far 0 83 0 - 6.3-11.0 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 6.3-10.1 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 7.1-10.5 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4388 from aliabs.peaks (3.92, 2.60, 31.98 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4389 from aliabs.peaks (3.95, 2.60, 31.98 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4391 from aliabs.peaks (4.63, 2.17, 27.79 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 129 + HG2 PRO 129 OK 100 100 100 100 4.0-4.0 3.8=100 HA LEU 87 + HB3 LYS 86 OK 49 55 90 98 4.4-5.7 3.0/6993=65, ~6992=53...(8) HA ASN 139 - HB3 LYS 86 far 0 45 0 - 5.9-9.5 Violated in 0 structures by 0.00 A. Peak 4392 from aliabs.peaks (2.09, 2.17, 27.79 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 131 - HG2 PRO 129 far 0 100 0 - 8.6-10.0 HB3 GLU 142 - HB3 LYS 86 far 0 53 0 - 8.8-12.8 HG2 GLU 122 - HG2 PRO 129 far 0 99 0 - 8.8-12.2 HD2 ARG 49 - HG2 PRO 129 far 0 100 0 - 8.8-11.9 HG2 PRO 118 - HG2 PRO 129 far 0 83 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4393 from aliabs.peaks (2.60, 2.17, 27.79 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HG2 PRO 129 far 0 100 0 - 7.3-12.5 Violated in 0 structures by 0.00 A. Peak 4394 from aliabs.peaks (2.17, 2.17, 27.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG2 PRO 129 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 52 52 - 100 Peak 4395 from aliabs.peaks (2.26, 2.17, 27.79 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HG3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HB3 LYS 86 far 0 52 0 - 6.7-9.7 HG3 GLU 120 - HG2 PRO 129 far 0 68 0 - 7.3-12.6 HG3 GLU 90 - HB3 LYS 86 far 0 55 0 - 7.5-10.2 HG2 GLU 120 - HG2 PRO 129 far 0 83 0 - 7.6-12.2 HG3 GLU 142 - HB3 LYS 86 far 0 51 0 - 8.6-13.0 HB3 MET 113 - HG2 PRO 129 far 0 99 0 - 8.6-12.5 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 9.0-10.7 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 4396 from aliabs.peaks (3.92, 2.17, 27.79 ppm; 4.27 A): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 33 33 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4397 from aliabs.peaks (3.95, 2.17, 27.79 ppm; 4.09 A): 3 out of 4 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 57 57 100 100 2.2-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 4399 from aliabs.peaks (4.63, 2.26, 27.79 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4400 from aliabs.peaks (2.09, 2.26, 27.79 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 131 - HG3 PRO 129 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 4401 from aliabs.peaks (2.60, 2.26, 27.79 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLU 120 - HG3 PRO 129 far 0 100 0 - 8.3-13.4 Violated in 0 structures by 0.00 A. Peak 4402 from aliabs.peaks (2.17, 2.26, 27.79 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HG3 PRO 129 far 0 90 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 4403 from aliabs.peaks (2.26, 2.26, 27.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 129 + HG3 PRO 129 OK 100 100 - 100 Peak 4404 from aliabs.peaks (3.92, 2.26, 27.79 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 73 73 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4405 from aliabs.peaks (3.95, 2.26, 27.79 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 73 73 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 4408 from aliabs.peaks (4.57, 4.57, 55.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HA ASN 130 OK 100 100 - 100 HA HIS 10 + HA HIS 10 OK 75 75 - 100 Peak 4409 from aliabs.peaks (2.82, 4.57, 55.90 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HA ASN 130 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 85 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 4410 from aliabs.peaks (2.94, 4.57, 55.90 ppm; 2.75 A): 1 out of 4 assignments used, quality = 0.99: * HB3 ASN 130 + HA ASN 130 OK 99 100 100 99 2.5-2.9 3.0=74, 1.8/4418=57...(14) HE2 LYS 61 - HA HIS 10 far 0 63 0 - 8.9-31.9 HE3 LYS 61 - HA HIS 10 far 0 55 0 - 9.5-33.4 HB3 HIS 14 - HA HIS 10 far 0 73 0 - 9.9-15.2 Violated in 17 structures by 0.15 A. Peak 4415 from aliabs.peaks (2.14, 4.57, 55.90 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLN 133 + HA ASN 130 OK 92 100 100 92 3.6-4.6 4.0/7674=55, 4539=50...(5) * HB2 GLN 133 + HA ASN 130 OK 92 100 100 92 3.6-4.7 4.0/7674=55, 4529=50...(4) Violated in 0 structures by 0.00 A. Peak 4416 from aliabs.peaks (2.14, 4.57, 55.90 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLN 133 + HA ASN 130 OK 92 100 100 92 3.6-4.6 4.0/7674=55, 4539=50...(5) HB2 GLN 133 + HA ASN 130 OK 92 100 100 92 3.6-4.7 4.0/7674=55, 4529=50...(4) Violated in 0 structures by 0.00 A. Peak 4418 from aliabs.peaks (4.57, 2.82, 37.39 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4419 from aliabs.peaks (2.82, 2.82, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 130 + HB2 ASN 130 OK 100 100 - 100 Peak 4420 from aliabs.peaks (2.94, 2.82, 37.39 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB2 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4425 from aliabs.peaks (4.57, 2.94, 37.39 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4426 from aliabs.peaks (2.82, 2.94, 37.39 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HB3 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 128 - HB3 ASN 130 poor 9 85 35 32 3.0-6.2 7624/7625=11...(6) Violated in 0 structures by 0.00 A. Peak 4427 from aliabs.peaks (2.94, 2.94, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB3 ASN 130 OK 100 100 - 100 Peak 4432 from aliabs.peaks (4.14, 4.14, 58.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + HA GLU 131 OK 100 100 - 100 Peak 4433 from aliabs.peaks (2.09, 4.14, 58.26 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 100 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 4434 from aliabs.peaks (2.47, 4.14, 58.26 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.6-2.9 3.0=100 HG3 GLU 131 + HA GLU 131 OK 93 93 100 100 2.0-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 4435 from aliabs.peaks (2.27, 4.14, 58.26 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.6 1.8/4462=69, 4455=68...(17) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 7.4-7.9 HG3 GLU 81 - HA GLU 131 far 0 85 0 - 9.4-12.7 Violated in 5 structures by 0.03 A. Peak 4436 from aliabs.peaks (2.46, 4.14, 58.26 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.8 4462=100, 1.8/4435=85...(23) HB3 GLU 131 + HA GLU 131 OK 93 93 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4439 from aliabs.peaks (1.48, 4.14, 58.26 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA GLU 131 OK 100 100 100 100 2.2-2.8 4574=100, 4575/7711=52...(10) Violated in 0 structures by 0.00 A. Peak 4441 from aliabs.peaks (4.14, 2.09, 30.00 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 145 - HB3 GLU 142 far 0 66 0 - 6.3-11.7 HA LEU 126 - HB2 GLU 131 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 4442 from aliabs.peaks (2.09, 2.09, 30.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 131 + HB2 GLU 131 OK 100 100 - 100 HB3 LYS 61 + HB3 LYS 61 OK 97 97 - 100 HB3 GLU 142 + HB3 GLU 142 OK 80 80 - 100 Peak 4443 from aliabs.peaks (2.47, 2.09, 30.00 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 131 + HB2 GLU 131 OK 93 93 100 100 2.8-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4444 from aliabs.peaks (2.27, 2.09, 30.00 ppm; 4.70 A): 3 out of 8 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.4-2.8 2.9=100 HG3 GLU 142 + HB3 GLU 142 OK 85 85 100 100 2.7-3.0 3.0=100 HG2 GLN 62 + HB3 LYS 61 OK 38 89 80 53 4.1-5.9 4.9/6578=23, 8329/3.8=17...(6) HG3 GLN 62 - HB3 LYS 61 poor 12 88 25 52 2.9-7.2 4.9/6578=23...(6) HG3 GLU 81 - HB2 GLU 131 far 0 85 0 - 6.7-10.4 HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 7.6-8.8 HG3 GLU 120 - HB2 GLU 131 far 0 92 0 - 8.5-14.5 HG2 GLU 120 - HB2 GLU 131 far 0 98 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 4445 from aliabs.peaks (2.46, 2.09, 30.00 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 GLU 131 + HB2 GLU 131 OK 93 93 100 100 1.8-1.8 1.8=100 HG2 MET 11 - HB3 LYS 61 far 4 83 5 - 4.8-25.7 Violated in 0 structures by 0.00 A. Peak 4448 from aliabs.peaks (4.14, 2.47, 30.00 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 100 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 4449 from aliabs.peaks (2.09, 2.47, 30.00 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HB3 GLU 131 far 0 100 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 4450 from aliabs.peaks (2.47, 2.47, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 131 + HB3 GLU 131 OK 100 100 - 100 Peak 4451 from aliabs.peaks (2.27, 2.47, 30.00 ppm; 4.44 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 129 - HB3 GLU 131 far 0 97 0 - 6.3-7.4 HG3 GLU 81 - HB3 GLU 131 far 0 85 0 - 7.7-11.3 HG3 GLU 120 - HB3 GLU 131 far 0 92 0 - 8.7-14.2 HG2 GLU 120 - HB3 GLU 131 far 0 98 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 4452 from aliabs.peaks (2.46, 2.47, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HB3 GLU 131 + HB3 GLU 131 OK 93 93 - 100 Reference assignment not found: HG3 GLU 131 - HB3 GLU 131 Peak 4455 from aliabs.peaks (4.14, 2.27, 36.81 ppm; 4.15 A): 4 out of 12 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.0-3.6 4.2=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.2-4.2 3.8=100 HA LYS 76 + HG3 GLU 75 OK 61 61 100 100 3.9-4.5 8646/1.8=75, 3.0/6810=49...(20) HA GLU 120 + HG3 GLU 120 OK 56 56 100 100 2.2-3.7 3.8=100 HA3 GLY 125 - HG2 GLU 120 far 4 88 5 - 3.8-8.8 HA3 GLY 125 - HG3 GLU 120 far 4 71 5 - 5.0-8.8 HA LEU 126 - HG2 GLU 120 far 0 92 0 - 5.2-8.5 HA LEU 126 - HG3 GLU 120 far 0 75 0 - 5.2-8.6 HA ARG 145 - HG3 GLU 142 far 0 68 0 - 6.8-13.4 HA LEU 126 - HG2 GLU 131 far 0 100 0 - 8.9-12.2 HA PHE 38 - HG3 GLU 120 far 0 47 0 - 8.9-14.7 HA PHE 38 - HG2 GLU 120 far 0 61 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 4456 from aliabs.peaks (2.09, 2.27, 36.81 ppm; 4.39 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.4-2.8 2.9=100 HB3 GLU 142 + HG3 GLU 142 OK 82 82 100 100 2.7-3.0 3.0=100 HG2 PRO 118 - HG2 GLU 120 far 0 70 0 - 6.8-10.4 HG2 PRO 118 - HG3 GLU 120 far 0 55 0 - 7.1-10.6 HG2 GLU 122 - HG2 GLU 120 far 0 91 0 - 7.6-11.1 HB2 PRO 129 - HG2 GLU 120 far 0 93 0 - 7.8-12.6 HB2 PRO 129 - HG3 GLU 120 far 0 77 0 - 7.8-13.3 HB2 PRO 129 - HG2 GLU 131 far 0 100 0 - 8.3-10.0 HG2 GLU 122 - HG3 GLU 120 far 0 74 0 - 8.3-10.9 HB2 GLU 131 - HG3 GLU 120 far 0 77 0 - 8.5-14.5 HB2 GLU 131 - HG2 GLU 120 far 0 93 0 - 9.1-13.3 HD2 ARG 49 - HG2 GLU 120 far 0 93 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 4457 from aliabs.peaks (2.47, 2.27, 36.81 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 131 + HG2 GLU 131 OK 93 93 100 100 1.8-1.8 1.8=100 HG3 GLU 131 - HG3 GLU 120 far 0 66 0 - 7.7-16.9 HG3 GLU 131 - HG2 GLU 120 far 0 83 0 - 7.7-15.8 HB3 GLU 131 - HG3 GLU 120 far 0 77 0 - 8.7-14.2 HB3 GLU 131 - HG2 GLU 120 far 0 93 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 4458 from aliabs.peaks (2.27, 2.27, 36.81 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HG2 GLU 131 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 89 89 - 100 HG3 GLU 142 + HG3 GLU 142 OK 87 87 - 100 HG3 GLU 120 + HG3 GLU 120 OK 65 65 - 100 HG3 GLU 75 + HG3 GLU 75 OK 58 58 - 100 Peak 4459 from aliabs.peaks (2.46, 2.27, 36.81 ppm; 2.93 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 131 + HG2 GLU 131 OK 93 93 100 100 2.2-3.0 2.9=100 HG3 GLU 131 - HG3 GLU 120 far 0 77 0 - 7.7-16.9 HG3 GLU 131 - HG2 GLU 120 far 0 93 0 - 7.7-15.8 HB3 GLU 131 - HG3 GLU 120 far 0 66 0 - 8.7-14.2 HB3 GLU 131 - HG2 GLU 120 far 0 83 0 - 9.0-13.1 HG2 MET 68 - HG3 GLU 75 far 0 39 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4462 from aliabs.peaks (4.14, 2.46, 36.81 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.0-3.8 4435/1.8=81, 4.2=66...(23) HA LEU 126 - HG3 GLU 131 far 0 100 0 - 8.5-12.4 HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.1-14.2 Violated in 5 structures by 0.04 A. Peak 4463 from aliabs.peaks (2.09, 2.46, 36.81 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.8-3.0 2.9=100 HB2 PRO 129 - HG3 GLU 131 far 0 100 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 4464 from aliabs.peaks (2.47, 2.46, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HG3 GLU 131 + HG3 GLU 131 OK 93 93 - 100 Reference assignment not found: HB3 GLU 131 - HG3 GLU 131 Peak 4465 from aliabs.peaks (2.27, 2.46, 36.81 ppm; 3.00 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.5-8.8 HG3 GLU 120 - HG3 GLU 131 far 0 92 0 - 7.7-16.9 HG2 GLU 120 - HG3 GLU 131 far 0 98 0 - 7.7-15.8 HG3 GLU 81 - HG3 GLU 131 far 0 85 0 - 8.4-12.4 HG2 MET 113 - HG3 GLU 131 far 0 76 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 4466 from aliabs.peaks (2.46, 2.46, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 131 + HG3 GLU 131 OK 100 100 - 100 Peak 4469 from aliabs.peaks (4.08, 4.08, 57.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 132 + HA LEU 132 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 70 70 - 100 HA LEU 26 + HA LEU 26 OK 47 47 - 100 Peak 4470 from aliabs.peaks (1.26, 4.08, 57.69 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.2-2.3 2.9=100 HG13 ILE 58 - HA LEU 26 far 0 43 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 4471 from aliabs.peaks (1.94, 4.08, 57.69 ppm; 4.02 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 LYS 34 + HA LYS 34 OK 42 42 100 100 2.9-3.0 3.0=100 HB ILE 136 - HA LEU 132 far 0 100 0 - 6.1-6.6 HG13 ILE 83 - HA LEU 132 far 0 98 0 - 6.2-7.3 QE MET 68 - HA LEU 26 far 0 36 0 - 8.1-10.0 QE MET 68 - HA LYS 34 far 0 46 0 - 9.5-11.8 HB2 MET 59 - HA LEU 26 far 0 31 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 4472 from aliabs.peaks (1.38, 4.08, 57.69 ppm; 4.36 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 132 + HA LEU 132 OK 100 100 100 100 3.4-3.7 3.7=100 HB2 ARG 35 - HA LYS 34 far 0 37 0 - 5.4-6.1 HG2 LYS 36 - HA LYS 34 far 0 42 0 - 5.5-7.7 HB3 LEU 39 - HA LEU 26 far 0 56 0 - 5.5-7.3 HB2 ARG 35 - HA LEU 26 far 0 28 0 - 6.2-7.7 HB2 ARG 109 - HA LEU 132 far 0 96 0 - 7.2-10.6 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 7.5-9.5 HB VAL 82 - HA LEU 132 far 0 93 0 - 8.0-8.8 HB2 LEU 69 - HA LEU 26 far 0 54 0 - 8.5-10.5 HG2 LYS 36 - HA LEU 26 far 0 33 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4473 from aliabs.peaks (0.41, 4.08, 57.69 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HA LEU 132 OK 100 100 100 100 3.9-4.0 3.8=100 QG2 VAL 82 - HA LEU 132 far 0 63 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 4474 from aliabs.peaks (0.60, 4.08, 57.69 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 132 + HA LEU 132 OK 100 100 100 100 2.2-2.5 4511=100, 2.1/4503=61...(20) QD1 LEU 66 - HA LEU 26 far 0 56 0 - 6.3-7.7 QG1 VAL 71 - HA LYS 34 far 0 67 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 4477 from aliabs.peaks (1.54, 4.08, 57.69 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * QB ALA 135 + HA LEU 132 OK 100 100 100 100 2.4-3.0 4586=100, 9628/4511=67...(14) HB2 LEU 29 + HA LEU 26 OK 24 55 45 96 2.5-5.4 3.1/8060=58, 3.0/9769=49...(18) HB3 LEU 79 - HA LEU 132 far 0 97 0 - 5.1-7.3 HG2 ARG 109 - HA LEU 132 far 0 73 0 - 7.0-9.2 HG3 PRO 57 - HA LEU 26 far 0 41 0 - 7.9-11.4 HG3 LYS 85 - HA LEU 132 far 0 98 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4479 from aliabs.peaks (4.08, 1.26, 40.08 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-2.3 2.9=100 HD3 PRO 118 - HB2 LEU 132 far 0 96 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 4480 from aliabs.peaks (1.26, 1.26, 40.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB2 LEU 132 OK 100 100 - 100 Peak 4481 from aliabs.peaks (1.94, 1.26, 40.08 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 132 + HB2 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 83 - HB2 LEU 132 far 0 98 0 - 6.9-8.0 HB ILE 136 - HB2 LEU 132 far 0 100 0 - 7.2-7.7 HB2 PRO 118 - HB2 LEU 132 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4482 from aliabs.peaks (1.38, 1.26, 40.08 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 132 + HB2 LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 109 - HB2 LEU 132 far 0 96 0 - 7.5-10.9 HB VAL 82 - HB2 LEU 132 far 0 93 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 4483 from aliabs.peaks (0.41, 1.26, 40.08 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-2.5 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 63 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4484 from aliabs.peaks (0.60, 1.26, 40.08 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4487 from aliabs.peaks (4.08, 1.94, 40.08 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.9-3.0 2.9=100 HD3 PRO 118 - HB3 LEU 132 far 0 96 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4488 from aliabs.peaks (1.26, 1.94, 40.08 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4489 from aliabs.peaks (1.94, 1.94, 40.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 132 + HB3 LEU 132 OK 100 100 - 100 Peak 4490 from aliabs.peaks (1.38, 1.94, 40.08 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 ARG 109 - HB3 LEU 132 far 0 96 0 - 8.4-11.9 HB VAL 82 - HB3 LEU 132 far 0 93 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 4491 from aliabs.peaks (0.41, 1.94, 40.08 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 82 - HB3 LEU 132 far 0 63 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4492 from aliabs.peaks (0.60, 1.94, 40.08 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HB3 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 4495 from aliabs.peaks (4.08, 1.38, 26.96 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 132 + HG LEU 132 OK 100 100 100 100 3.4-3.7 3.7=100 HD3 PRO 118 - HG2 ARG 49 poor 13 51 25 - 4.4-7.6 HA PRO 52 - HG2 ARG 49 far 0 32 0 - 6.0-8.3 HD3 PRO 118 - HG LEU 132 far 0 96 0 - 8.2-10.5 HA VAL 53 - HG2 ARG 49 far 0 57 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 4496 from aliabs.peaks (1.26, 1.38, 26.96 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HG LEU 132 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4497 from aliabs.peaks (1.94, 1.38, 26.96 ppm; 3.97 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 PRO 118 - HG2 ARG 49 poor 11 55 20 - 4.4-6.6 HB ILE 136 - HG LEU 132 far 5 100 5 - 4.8-5.6 HB3 GLU 122 - HG2 ARG 49 far 0 49 0 - 6.8-10.0 HG13 ILE 83 - HG LEU 132 far 0 98 0 - 7.2-8.7 HG2 PRO 52 - HG2 ARG 49 far 0 57 0 - 7.5-10.1 HB3 PRO 52 - HG2 ARG 49 far 0 57 0 - 8.2-10.6 HB2 PRO 118 - HG LEU 132 far 0 99 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 4498 from aliabs.peaks (1.38, 1.38, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HG LEU 132 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 42 42 - 100 Peak 4499 from aliabs.peaks (0.41, 1.38, 26.96 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 123 - HG2 ARG 49 far 0 45 0 - 8.6-12.2 QG2 VAL 82 - HG LEU 132 far 0 63 0 - 9.6-10.6 QD2 LEU 132 - HG2 ARG 49 far 0 57 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 4500 from aliabs.peaks (0.60, 1.38, 26.96 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4503 from aliabs.peaks (4.08, 0.41, 25.33 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD2 LEU 132 OK 100 100 100 100 3.9-4.0 3.8=95, 4511/2.1=84...(20) HD3 PRO 118 - QD2 LEU 132 far 0 96 0 - 4.9-7.0 Violated in 20 structures by 0.26 A. Peak 4504 from aliabs.peaks (1.26, 0.41, 25.33 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4505 from aliabs.peaks (1.94, 0.41, 25.33 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.2-2.4 3.2=100 HB ILE 136 - QD2 LEU 132 far 0 100 0 - 5.8-6.2 HB2 PRO 118 - QD2 LEU 132 far 0 99 0 - 6.0-9.0 HG13 ILE 83 - QD2 LEU 132 far 0 98 0 - 6.3-7.3 HB3 GLU 122 - QD2 LEU 132 far 0 93 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 4506 from aliabs.peaks (1.38, 0.41, 25.33 ppm; 3.09 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD2 LEU 132 far 0 96 0 - 5.8-8.6 HB VAL 82 - QD2 LEU 132 far 0 93 0 - 7.4-8.5 HG LEU 116 - QD2 LEU 132 far 0 68 0 - 7.6-9.8 HB2 LEU 69 - QD2 LEU 132 far 0 99 0 - 9.4-11.7 HB3 ARG 49 - QD2 LEU 132 far 0 95 0 - 9.6-11.7 HG2 ARG 49 - QD2 LEU 132 far 0 85 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 4507 from aliabs.peaks (0.41, 0.41, 25.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + QD2 LEU 132 OK 100 100 - 100 Peak 4508 from aliabs.peaks (0.60, 0.41, 25.33 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QD2 LEU 132 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 4511 from aliabs.peaks (4.08, 0.60, 23.67 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.2-2.5 4474=100, 4503/2.1=59...(20) HD3 PRO 118 - QD1 LEU 132 far 0 96 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 4512 from aliabs.peaks (1.26, 0.60, 23.67 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4513 from aliabs.peaks (1.94, 0.60, 23.67 ppm; 3.59 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 132 + QD1 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 HB ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.6-4.5 2.5/9685=79, 2.1/9683=60...(25) HG13 ILE 83 + QD1 LEU 132 OK 44 98 45 99 4.2-5.3 2.1/10004=87...(18) HB2 ARG 140 - QD1 LEU 132 far 0 97 0 - 8.4-9.4 HB2 PRO 118 - QD1 LEU 132 far 0 99 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 4514 from aliabs.peaks (1.38, 0.60, 23.67 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD1 LEU 132 far 5 96 5 - 3.9-6.9 HB VAL 82 - QD1 LEU 132 far 0 93 0 - 5.8-7.1 HG LEU 116 - QD1 LEU 132 far 0 68 0 - 8.4-10.6 HB2 LEU 69 - QD1 LEU 132 far 0 99 0 - 9.1-11.6 HG2 LYS 86 - QD1 LEU 132 far 0 95 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4515 from aliabs.peaks (0.41, 0.60, 23.67 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 82 - QD1 LEU 132 far 0 63 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 4516 from aliabs.peaks (0.60, 0.60, 23.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + QD1 LEU 132 OK 100 100 - 100 Peak 4519 from aliabs.peaks (3.84, 3.84, 58.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + HA GLN 133 OK 100 100 - 100 Peak 4520 from aliabs.peaks (2.14, 3.84, 58.15 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4521 from aliabs.peaks (2.14, 3.84, 58.15 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 * HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4522 from aliabs.peaks (2.42, 3.84, 58.15 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.1 4.0=87, 7707/7703=56...(25) * HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.6-3.9 4.0=87, 3.5/7703=49...(20) Violated in 0 structures by 0.00 A. Peak 4523 from aliabs.peaks (2.42, 3.84, 58.15 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.1 4.0=87, 7707/7703=56...(25) HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.6-3.9 4.0=87, 3.5/7703=49...(20) Violated in 0 structures by 0.00 A. Peak 4528 from aliabs.peaks (1.93, 3.84, 58.15 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 136 + HA GLN 133 OK 100 100 100 100 2.9-3.2 4602=85, 2.5/9666=72...(17) HB3 LEU 132 - HA GLN 133 far 0 100 0 - 4.5-4.9 HB2 ARG 140 - HA GLN 133 far 0 99 0 - 8.1-8.8 HG13 ILE 83 - HA GLN 133 far 0 99 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 4529 from aliabs.peaks (4.57, 2.14, 27.86 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: HA ASN 130 + HB3 GLN 133 OK 98 100 100 98 3.6-4.6 7674/4.0=81, 7710/4.5=64...(5) * HA ASN 130 + HB2 GLN 133 OK 98 100 100 98 3.6-4.7 7674/4.0=81, 7710/4.5=64...(4) Violated in 0 structures by 0.00 A. Peak 4531 from aliabs.peaks (3.84, 2.14, 27.86 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 110 - HB2 GLN 133 far 0 71 0 - 9.2-11.2 HB2 SER 127 - HB3 GLN 133 far 0 100 0 - 9.7-11.3 HB2 SER 127 - HB2 GLN 133 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4532 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Peak 4533 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Reference assignment not found: HB3 GLN 133 - HB2 GLN 133 Peak 4534 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 4535 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 4539 from aliabs.peaks (4.57, 2.14, 27.86 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HB3 GLN 133 OK 98 100 100 98 3.6-4.6 7674/4.0=81, 7710/4.5=64...(5) HA ASN 130 + HB2 GLN 133 OK 98 100 100 98 3.6-4.7 7674/4.0=81, 7710/4.5=64...(4) Violated in 0 structures by 0.00 A. Peak 4541 from aliabs.peaks (3.84, 2.14, 27.86 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 3.0=100 HA THR 110 - HB2 GLN 133 far 0 71 0 - 9.2-11.2 HB2 SER 127 - HB3 GLN 133 far 0 100 0 - 9.7-11.3 HB2 SER 127 - HB2 GLN 133 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4542 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Reference assignment not found: HB2 GLN 133 - HB3 GLN 133 Peak 4543 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Peak 4544 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4545 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 4550 from aliabs.peaks (3.84, 2.42, 33.16 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.1 4.0=81, 7703/7707=54...(25) * HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.6-3.9 4.0=81, 7703/3.5=47...(20) HA3 GLY 50 - HG2 GLN 47 far 0 81 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 81 0 - 5.8-8.6 HA THR 110 - HG3 GLN 133 far 0 71 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 4551 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB VAL 53 - HG2 GLN 47 far 0 93 0 - 6.6-9.0 HB VAL 53 - HG3 GLN 47 far 0 93 0 - 6.8-9.3 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4552 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HB VAL 53 - HG2 GLN 47 far 0 91 0 - 6.6-9.0 HB VAL 53 - HG3 GLN 47 far 0 91 0 - 6.8-9.3 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4553 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Peak 4554 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Reference assignment not found: HG3 GLN 133 - HG2 GLN 133 Peak 4559 from aliabs.peaks (3.84, 2.42, 33.16 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.1 4.0=81, 7703/7707=54...(25) HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.6-3.9 4.0=81, 7703/3.5=47...(20) HA3 GLY 50 - HG2 GLN 47 far 0 80 0 - 5.0-9.1 HA3 GLY 50 - HG3 GLN 47 far 0 80 0 - 5.8-8.6 HA LEU 66 - HG3 GLN 25 far 0 53 0 - 8.3-10.7 HA THR 110 - HG3 GLN 133 far 0 71 0 - 9.5-11.8 HA LYS 36 - HG3 GLN 25 far 0 41 0 - 9.6-12.7 HA MET 68 - HG3 GLN 25 far 0 41 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 4560 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 10 assignments used, quality = 1.00: HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HG LEU 29 - HG3 GLN 25 far 2 46 5 - 4.1-6.8 HB VAL 53 - HG2 GLN 47 far 0 92 0 - 6.6-9.0 HB VAL 53 - HG3 GLN 47 far 0 92 0 - 6.8-9.3 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.1-11.1 HB VAL 53 - HG3 GLN 25 far 0 47 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 4561 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 10 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.5-2.7 2.9=100 HG LEU 29 - HG3 GLN 25 far 2 47 5 - 4.1-6.8 HB VAL 53 - HG2 GLN 47 far 0 90 0 - 6.6-9.0 HB VAL 53 - HG3 GLN 47 far 0 90 0 - 6.8-9.3 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 8.8-11.8 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.1-11.1 HB VAL 53 - HG3 GLN 25 far 0 46 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 4562 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 25 + HG3 GLN 25 OK 38 38 - 100 Reference assignment not found: HG2 GLN 133 - HG3 GLN 133 Peak 4563 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 25 + HG3 GLN 25 OK 40 40 - 100 Peak 4568 from aliabs.peaks (4.21, 4.21, 54.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + HA ALA 134 OK 100 100 - 100 Peak 4569 from aliabs.peaks (1.48, 4.21, 54.28 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + HA ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4572 from aliabs.peaks (2.69, 4.21, 54.28 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HA ALA 134 OK 100 100 100 100 2.9-4.3 4651=100, 1.8/4573=80...(11) HB2 ASN 84 - HA ALA 134 far 0 60 0 - 9.2-10.8 Violated in 9 structures by 0.18 A. Peak 4573 from aliabs.peaks (2.76, 4.21, 54.28 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ALA 134 OK 100 100 100 100 2.5-3.4 4657=96, 1.8/4651=72...(12) Violated in 0 structures by 0.00 A. Peak 4574 from aliabs.peaks (4.14, 1.48, 17.85 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.98: * HA GLU 131 + QB ALA 134 OK 98 100 100 98 2.2-2.8 4439=78, 7711/4575=36...(10) Violated in 0 structures by 0.00 A. Peak 4576 from aliabs.peaks (4.21, 1.48, 17.85 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 141 - QB ALA 134 far 0 71 0 - 9.1-10.8 HA LYS 85 - QB ALA 134 far 0 87 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4577 from aliabs.peaks (1.48, 1.48, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + QB ALA 134 OK 100 100 - 100 Peak 4580 from aliabs.peaks (4.26, 4.26, 54.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 135 + HA ALA 135 OK 100 100 - 100 HA LEU 95 + HA LEU 95 OK 68 68 - 100 Peak 4581 from aliabs.peaks (1.54, 4.26, 54.53 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 135 + HA ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 - HA LEU 95 far 0 77 0 - 5.4-9.1 HG2 LYS 93 - HA LEU 95 far 0 77 0 - 6.8-9.4 HG2 ARG 109 - HA ALA 135 far 0 73 0 - 7.2-9.3 HG3 LYS 85 - HA ALA 135 far 0 98 0 - 8.6-11.1 HB3 LEU 79 - HA ALA 135 far 0 97 0 - 9.2-10.8 HD2 LYS 85 - HA ALA 135 far 0 63 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4584 from aliabs.peaks (4.00, 4.26, 54.53 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 138 + HA ALA 135 OK 97 100 100 97 2.6-3.1 9721/2.1=65...(10) * HB2 SER 138 + HA ALA 135 OK 93 100 100 93 3.4-4.6 4.0/4583=47, ~9721=45...(9) HA LEU 69 - HA LEU 95 far 0 71 0 - 5.6-8.3 HB3 SER 127 - HA ALA 135 far 0 100 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 4585 from aliabs.peaks (4.00, 4.26, 54.53 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 138 + HA ALA 135 OK 97 100 100 97 2.6-3.1 9721/2.1=65...(10) HB2 SER 138 + HA ALA 135 OK 93 100 100 93 3.4-4.6 4.0/4583=47, ~9721=45...(9) HA LEU 69 - HA LEU 95 far 0 72 0 - 5.6-8.3 HB3 SER 127 - HA ALA 135 far 0 100 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 4586 from aliabs.peaks (4.08, 1.54, 18.21 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 132 + QB ALA 135 OK 100 100 100 100 2.4-3.0 4477=70, 4511/9628=53...(14) Violated in 0 structures by 0.00 A. Peak 4588 from aliabs.peaks (4.26, 1.54, 18.21 ppm; 2.54 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 135 + QB ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 138 - QB ALA 135 far 0 99 0 - 6.5-6.8 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 7.4-9.0 HA ARG 141 - QB ALA 135 far 0 73 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4589 from aliabs.peaks (1.54, 1.54, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 135 + QB ALA 135 OK 100 100 - 100 Peak 4592 from aliabs.peaks (3.71, 3.71, 64.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HA ILE 136 OK 100 100 - 100 Peak 4593 from aliabs.peaks (1.93, 3.71, 64.37 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 140 - HA ILE 136 far 0 99 0 - 4.8-5.8 HG13 ILE 83 - HA ILE 136 far 0 99 0 - 5.4-6.7 HB3 LEU 132 - HA ILE 136 far 0 100 0 - 8.3-9.1 HB2 LYS 86 - HA ILE 136 far 0 95 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 4594 from aliabs.peaks (0.89, 3.71, 64.37 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.5 4612=100, 4617/4636=52...(29) QG2 ILE 83 + HA ILE 136 OK 52 60 100 86 2.2-3.4 3.2/9692=24, 10658=18...(16) QG2 VAL 80 - HA ILE 136 far 0 96 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 4595 from aliabs.peaks (1.00, 3.71, 64.37 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HA ILE 136 OK 100 100 100 100 2.2-2.7 4620=90, 2.3/4612=78...(22) Violated in 0 structures by 0.00 A. Peak 4596 from aliabs.peaks (1.67, 3.71, 64.37 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.5 4628=87, 2.3/4612=78...(24) HG2 ARG 140 + HA ILE 136 OK 70 96 75 97 3.9-5.5 11574/4612=40...(16) HG3 ARG 141 - HA ILE 136 far 0 90 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 4597 from aliabs.peaks (0.78, 3.71, 64.37 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.9 4636=100, 4617/4612=68...(23) QD1 LEU 79 - HA ILE 136 far 0 76 0 - 6.2-7.2 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 9.0-11.4 QG2 VAL 73 - HA ILE 136 far 0 100 0 - 9.6-10.5 Violated in 20 structures by 0.27 A. Peak 4600 from aliabs.peaks (2.83, 3.71, 64.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 2.7-3.3 4687=71, 1.8/4695=56...(14) HB3 ASN 139 + HA ILE 136 OK 73 73 100 99 4.3-5.0 1.8/4687=63, 4.0/7787=49...(14) HE3 LYS 114 - HA ILE 136 far 0 99 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4601 from aliabs.peaks (2.80, 3.71, 64.37 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 139 + HA ILE 136 OK 99 100 100 99 4.3-5.0 1.8/4687=62, 4695=57...(15) HB2 ASN 139 + HA ILE 136 OK 73 73 100 99 2.7-3.3 10336/4612=63...(14) HB3 ASN 84 - HA ILE 136 far 0 97 0 - 8.1-9.5 HE3 LYS 114 - HA ILE 136 far 0 90 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4602 from aliabs.peaks (3.84, 1.93, 37.90 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + HB ILE 136 OK 100 100 100 100 2.9-3.2 4528=100, 9666/2.5=86...(17) HA THR 110 - HB ILE 136 far 0 71 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 4604 from aliabs.peaks (3.71, 1.93, 37.90 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4605 from aliabs.peaks (1.93, 1.93, 37.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 136 + HB ILE 136 OK 100 100 - 100 Peak 4606 from aliabs.peaks (0.89, 1.93, 37.90 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 83 - HB ILE 136 poor 18 60 30 - 3.9-5.6 QG2 VAL 80 - HB ILE 136 far 0 96 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 4607 from aliabs.peaks (1.00, 1.93, 37.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HB ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4608 from aliabs.peaks (1.67, 1.93, 37.90 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 ARG 140 + HB ILE 136 OK 81 96 85 100 3.9-5.9 11574/2.1=77...(17) HG3 ARG 141 - HB ILE 136 far 0 90 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 4609 from aliabs.peaks (0.78, 1.93, 37.90 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + HB ILE 136 OK 100 100 100 100 2.0-2.1 2.5=100 QD1 LEU 79 - HB ILE 136 far 0 76 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 4612 from aliabs.peaks (3.71, 0.89, 16.73 ppm; 2.85 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.3-2.5 3.2=71, 4636/4617=48...(29) HA THR 107 - QG2 ILE 101 far 0 68 0 - 4.6-6.5 HA LEU 108 - QG2 ILE 101 far 0 38 0 - 6.3-7.7 HA THR 107 - QG2 ILE 136 far 0 100 0 - 7.3-8.6 HA LEU 108 - QG2 ILE 56 far 0 33 0 - 7.6-9.8 HA LEU 108 - QG2 ILE 136 far 0 65 0 - 8.7-9.9 HA ILE 91 - QG2 ILE 101 far 0 68 0 - 9.4-12.1 HA THR 107 - QG2 ILE 56 far 0 60 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 4613 from aliabs.peaks (1.93, 0.89, 16.73 ppm; 2.64 A): 1 out of 18 assignments used, quality = 1.00: * HB ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 140 - QG2 ILE 136 poor 20 99 20 - 3.0-4.2 HB2 MET 59 - QG2 ILE 101 far 2 45 5 - 3.3-7.6 HB3 PRO 98 - QG2 ILE 101 far 0 57 0 - 3.7-7.4 HB2 MET 59 - QG2 ILE 56 far 0 39 0 - 5.4-8.2 HG13 ILE 83 - QG2 ILE 136 far 0 99 0 - 5.9-7.0 HB3 MET 11 - QG2 ILE 101 far 0 34 0 - 6.0-23.0 HB2 LYS 61 - QG2 ILE 101 far 0 47 0 - 6.5-11.3 HB3 LEU 132 - QG2 ILE 136 far 0 100 0 - 7.2-8.0 HB2 ARG 89 - QG2 ILE 101 far 0 69 0 - 7.9-11.9 HG3 PRO 12 - QG2 ILE 56 far 0 54 0 - 7.9-17.4 HG2 PRO 12 - QG2 ILE 56 far 0 53 0 - 8.0-16.2 HB2 LYS 61 - QG2 ILE 56 far 0 41 0 - 9.0-11.1 HG2 PRO 12 - QG2 ILE 101 far 0 61 0 - 9.1-20.6 QE MET 68 - QG2 ILE 56 far 0 44 0 - 9.2-10.8 HB2 LYS 86 - QG2 ILE 136 far 0 95 0 - 9.2-10.8 HB3 MET 11 - QG2 ILE 56 far 0 30 0 - 9.2-18.4 HB3 PRO 98 - QG2 ILE 56 far 0 50 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 4614 from aliabs.peaks (0.89, 0.89, 16.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QG2 ILE 136 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 69 69 - 100 QG2 ILE 56 + QG2 ILE 56 OK 60 60 - 100 Peak 4615 from aliabs.peaks (1.00, 0.89, 16.73 ppm; 2.80 A): 1 out of 10 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.7-3.1 2.3=100 QD1 LEU 29 - QG2 ILE 56 far 0 38 0 - 4.8-6.7 QG2 VAL 53 - QG2 ILE 56 far 0 35 0 - 5.1-6.9 QD2 LEU 69 - QG2 ILE 56 far 0 47 0 - 5.4-7.0 QD1 LEU 116 - QG2 ILE 56 far 0 60 0 - 5.6-8.0 HB2 LEU 39 - QG2 ILE 56 far 0 41 0 - 6.3-9.5 QD2 LEU 69 - QG2 ILE 101 far 0 54 0 - 7.1-8.5 QD2 LEU 69 - QG2 ILE 136 far 0 87 0 - 8.9-10.2 QD1 LEU 116 - QG2 ILE 136 far 0 100 0 - 9.5-11.1 QD1 LEU 116 - QG2 ILE 101 far 0 68 0 - 9.7-11.2 Violated in 8 structures by 0.08 A. Peak 4616 from aliabs.peaks (1.67, 0.89, 16.73 ppm; 3.03 A): 3 out of 18 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 79 96 85 97 1.9-4.0 1.8/11575=46, 11574=37...(14) HG LEU 26 + QG2 ILE 56 OK 27 39 75 92 2.1-5.5 10597/1481=31, 3215=22...(29) HB3 LEU 26 - QG2 ILE 56 far 2 44 5 - 3.4-6.6 HB2 PRO 57 - QG2 ILE 56 far 0 57 0 - 4.2-4.7 HG LEU 97 - QG2 ILE 101 far 0 55 0 - 4.6-7.9 HB2 ARG 145 - QG2 ILE 101 far 0 69 0 - 6.2-20.8 HB2 PRO 57 - QG2 ILE 101 far 0 65 0 - 6.7-10.0 HG3 ARG 141 - QG2 ILE 136 far 0 90 0 - 7.2-9.7 HB2 LYS 114 - QG2 ILE 56 far 0 50 0 - 7.2-9.6 HB2 LEU 95 - QG2 ILE 101 far 0 69 0 - 7.5-11.8 HG LEU 97 - QG2 ILE 56 far 0 48 0 - 7.7-12.0 HB2 LEU 95 - QG2 ILE 56 far 0 61 0 - 8.1-11.2 HB2 LYS 114 - QG2 ILE 136 far 0 90 0 - 8.5-10.6 HB2 ARG 145 - QG2 ILE 136 far 0 100 0 - 8.5-17.1 HG2 ARG 89 - QG2 ILE 101 far 0 69 0 - 8.7-11.8 HD3 LYS 93 - QG2 ILE 101 far 0 69 0 - 8.7-13.4 HB2 MET 68 - QG2 ILE 56 far 0 60 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 4617 from aliabs.peaks (0.78, 0.89, 16.73 ppm; 2.50 A): 1 out of 18 assignments used, quality = 0.99: * QD1 ILE 136 + QG2 ILE 136 OK 99 100 100 99 2.5-3.1 4638=75, 9331/9332=35...(28) QD1 LEU 108 - QG2 ILE 101 far 0 63 0 - 4.3-5.7 QD2 LEU 108 - QG2 ILE 101 far 0 55 0 - 4.5-6.7 QD1 LEU 79 - QG2 ILE 136 far 0 76 0 - 5.8-6.6 QD2 LEU 108 - QG2 ILE 56 far 0 48 0 - 6.2-8.3 QD2 LEU 95 - QG2 ILE 56 far 0 42 0 - 6.3-8.6 QD2 LEU 95 - QG2 ILE 101 far 0 49 0 - 7.3-9.7 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 8.0-9.6 QD1 LEU 108 - QG2 ILE 56 far 0 55 0 - 8.1-10.4 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 8.5-9.5 QD2 LEU 108 - QG2 ILE 136 far 0 89 0 - 9.1-10.3 QG2 VAL 73 - QG2 ILE 101 far 0 69 0 - 9.1-10.8 QG2 VAL 73 - QG2 ILE 56 far 0 61 0 - 9.1-10.9 QD1 LEU 72 - QG2 ILE 101 far 0 67 0 - 9.7-13.1 QD2 LEU 72 - QG2 ILE 56 far 0 51 0 - 9.8-12.2 QD2 LEU 72 - QG2 ILE 101 far 0 58 0 - 9.9-12.3 QD1 LEU 79 - QG2 ILE 56 far 0 39 0 - 10.0-12.0 QD1 LEU 79 - QG2 ILE 101 far 0 45 0 - 10.0-12.1 Violated in 20 structures by 0.46 A. Peak 4620 from aliabs.peaks (3.71, 1.00, 28.66 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.2-2.7 4595=100, 4612/2.3=83...(22) HA THR 107 - HG12 ILE 136 far 0 100 0 - 9.2-11.7 HA LEU 108 - HG12 ILE 136 far 0 65 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4621 from aliabs.peaks (1.93, 1.00, 28.66 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 HG13 ILE 83 + HG12 ILE 136 OK 45 99 45 100 4.3-6.4 2.1/10021=74, ~10003=54...(22) HB3 LEU 132 - HG12 ILE 136 far 0 100 0 - 5.7-7.9 HB2 ARG 140 - HG12 ILE 136 far 0 99 0 - 6.5-7.7 HB2 LYS 86 - HG12 ILE 136 far 0 95 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4622 from aliabs.peaks (0.89, 1.00, 28.66 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.7-3.1 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 59 60 100 99 1.8-4.0 3.1/10021=45, ~10759=37...(16) QG2 VAL 80 - HG12 ILE 136 far 0 96 0 - 5.1-6.5 Violated in 0 structures by 0.00 A. Peak 4623 from aliabs.peaks (1.00, 1.00, 28.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HG12 ILE 136 OK 100 100 - 100 Peak 4624 from aliabs.peaks (1.67, 1.00, 28.66 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HG12 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG12 ILE 136 far 0 96 0 - 5.6-7.4 HG3 ARG 141 - HG12 ILE 136 far 0 90 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 4625 from aliabs.peaks (0.78, 1.00, 28.66 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG12 ILE 136 far 0 76 0 - 4.7-5.9 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 8.1-9.6 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 8.2-11.3 QD2 LEU 108 - HG12 ILE 136 far 0 89 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4628 from aliabs.peaks (3.71, 1.67, 28.66 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.0-3.5 3.7=98, 4595/1.8=84...(24) HA ILE 91 - HD3 LYS 93 far 0 94 0 - 6.8-9.0 HA THR 107 - HG13 ILE 136 far 0 100 0 - 8.3-10.3 HA LEU 108 - HG13 ILE 136 far 0 65 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 4629 from aliabs.peaks (1.93, 1.67, 28.66 ppm; 4.12 A): 1 out of 14 assignments used, quality = 1.00: * HB ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.7-3.0 2.9=100 HG13 ILE 83 - HG13 ILE 136 far 0 99 0 - 5.4-6.7 HB2 ARG 89 - HD3 LYS 93 far 0 95 0 - 5.6-9.4 HB2 ARG 140 - HG13 ILE 136 far 0 99 0 - 6.2-7.8 HB3 LEU 132 - HG13 ILE 136 far 0 100 0 - 6.7-8.0 HB3 PRO 98 - HD3 LYS 93 far 0 82 0 - 7.2-11.4 HB2 PRO 118 - HD3 LYS 48 far 0 91 0 - 7.6-11.0 HB2 PRO 118 - HD2 LYS 48 far 0 94 0 - 7.9-11.4 QE MET 68 - HD3 LYS 93 far 0 74 0 - 8.5-10.9 HB3 GLU 122 - HD3 LYS 48 far 0 77 0 - 8.5-13.4 HB3 GLU 122 - HD2 LYS 48 far 0 81 0 - 8.7-13.6 HB3 PRO 52 - HD2 LYS 48 far 0 95 0 - 9.1-12.2 HG2 PRO 52 - HD2 LYS 48 far 0 95 0 - 9.1-12.3 HG2 PRO 52 - HD3 LYS 48 far 0 91 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 4630 from aliabs.peaks (0.89, 1.67, 28.66 ppm; 3.39 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.0-2.2 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 56 60 95 98 3.2-4.6 3.1/10023=46, ~10759=34...(18) QD1 LEU 97 - HD3 LYS 93 far 5 95 5 - 4.0-9.6 QD1 ILE 101 - HD3 LYS 93 far 0 95 0 - 6.0-11.2 QG2 VAL 80 - HG13 ILE 136 far 0 96 0 - 6.1-7.1 QG2 ILE 101 - HD3 LYS 93 far 0 95 0 - 8.7-13.4 QD1 LEU 64 - HD3 LYS 93 far 0 60 0 - 9.0-12.4 HB3 LEU 42 - HD3 LYS 48 far 0 59 0 - 9.7-13.6 HB3 LEU 42 - HD2 LYS 48 far 0 63 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 4631 from aliabs.peaks (1.00, 1.67, 28.66 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 69 - HG13 ILE 136 far 0 87 0 - 9.1-10.8 QG2 VAL 53 - HD2 LYS 48 far 0 61 0 - 9.1-11.4 QG2 VAL 53 - HD3 LYS 48 far 0 57 0 - 9.5-12.0 QD1 LEU 116 - HG13 ILE 136 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 4632 from aliabs.peaks (1.67, 1.67, 28.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG13 ILE 136 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HD3 LYS 93 + HD3 LYS 93 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 90 90 - 100 Peak 4633 from aliabs.peaks (0.78, 1.67, 28.66 ppm; 3.13 A): 1 out of 11 assignments used, quality = 1.00: * QD1 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG13 ILE 136 far 0 76 0 - 5.0-5.9 QD1 LEU 72 - HD3 LYS 93 far 0 93 0 - 5.8-9.0 QD1 LEU 108 - HD3 LYS 93 far 0 89 0 - 6.5-9.3 QD2 LEU 95 - HD3 LYS 93 far 0 72 0 - 6.8-10.3 QD2 LEU 72 - HD3 LYS 93 far 0 84 0 - 7.1-9.3 QD2 LEU 108 - HD3 LYS 93 far 0 80 0 - 7.3-10.4 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 8.4-9.7 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 8.5-10.6 QD2 LEU 108 - HG13 ILE 136 far 0 89 0 - 9.6-11.3 QG2 VAL 73 - HD3 LYS 93 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4636 from aliabs.peaks (3.71, 0.78, 13.00 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.3-3.9 4597=84, 4612/4617=62...(23) HA THR 107 - QD1 ILE 136 far 0 100 0 - 8.7-10.2 HA LEU 108 - QD1 ILE 136 far 0 65 0 - 8.7-10.3 Violated in 20 structures by 0.46 A. Peak 4637 from aliabs.peaks (1.93, 0.78, 13.00 ppm; 2.90 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.0-2.1 2.5=100 HB3 LEU 132 - QD1 ILE 136 far 0 100 0 - 3.8-4.8 HG13 ILE 83 - QD1 ILE 136 far 0 99 0 - 4.5-6.9 HB2 ARG 140 - QD1 ILE 136 far 0 99 0 - 6.6-7.2 HB2 PRO 118 - QD1 ILE 136 far 0 100 0 - 9.7-12.4 HB2 LYS 86 - QD1 ILE 136 far 0 95 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4638 from aliabs.peaks (0.89, 0.78, 13.00 ppm; 2.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.5-3.1 4617=100, 9332/9331=34...(28) QG2 ILE 83 + QD1 ILE 136 OK 34 60 70 81 2.7-5.1 2.1/10759=31...(14) QG2 VAL 80 - QD1 ILE 136 far 0 96 0 - 3.9-4.6 Violated in 20 structures by 0.18 A. Peak 4639 from aliabs.peaks (1.00, 0.78, 13.00 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 8.0-10.0 QD2 LEU 69 - QD1 ILE 136 far 0 87 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 4640 from aliabs.peaks (1.67, 0.78, 13.00 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 140 - QD1 ILE 136 far 0 96 0 - 5.2-7.1 HB2 LYS 114 - QD1 ILE 136 far 0 90 0 - 7.7-10.2 HG3 ARG 141 - QD1 ILE 136 far 0 90 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 4641 from aliabs.peaks (0.78, 0.78, 13.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 136 + QD1 ILE 136 OK 100 100 - 100 Peak 4644 from aliabs.peaks (4.47, 4.47, 56.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HA ASP 137 OK 100 100 - 100 Peak 4645 from aliabs.peaks (2.69, 4.47, 56.38 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HA ASP 137 OK 100 100 100 100 2.3-2.7 3.0=99, 7767/2.9=46...(11) Violated in 0 structures by 0.00 A. Peak 4646 from aliabs.peaks (2.76, 4.47, 56.38 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HA ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4649 from aliabs.peaks (1.93, 4.47, 56.38 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 1.9-4.4 4712=78, 1.8/4722=65...(18) HB ILE 136 + HA ASP 137 OK 99 99 100 100 4.1-4.4 2.1/9679=70, 7761/2.9=63...(24) Violated in 4 structures by 0.03 A. Peak 4650 from aliabs.peaks (1.89, 4.47, 56.38 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 3.4-4.6 4722=100, 1.8/4712=79...(17) HB3 ARG 141 - HA ASP 137 poor 20 100 20 - 4.7-6.6 HB2 ARG 144 - HA ASP 137 far 0 83 0 - 7.8-16.4 Violated in 4 structures by 0.10 A. Peak 4651 from aliabs.peaks (4.21, 2.69, 40.38 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 2.9-4.3 4572=83, 4573/1.8=71...(11) HA ARG 141 - HB2 ASP 137 far 0 71 0 - 5.2-8.2 Violated in 11 structures by 0.32 A. Peak 4653 from aliabs.peaks (4.47, 2.69, 40.38 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 4654 from aliabs.peaks (2.69, 2.69, 40.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HB2 ASP 137 OK 100 100 - 100 Peak 4655 from aliabs.peaks (2.76, 2.69, 40.38 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HB2 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4657 from aliabs.peaks (4.21, 2.76, 40.38 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 134 + HB3 ASP 137 OK 100 100 100 100 2.5-3.4 4573=100, 4651/1.8=74...(12) HA ARG 141 - HB3 ASP 137 far 0 71 0 - 6.3-8.3 HB THR 102 - HB3 ASP 16 far 0 36 0 - 7.6-24.0 HA ILE 101 - HB3 ASP 16 far 0 51 0 - 8.3-22.1 Violated in 0 structures by 0.00 A. Peak 4659 from aliabs.peaks (4.47, 2.76, 40.38 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4660 from aliabs.peaks (2.69, 2.76, 40.38 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HB3 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB3 ASP 16 far 0 28 0 - 4.6-12.6 Violated in 0 structures by 0.00 A. Peak 4661 from aliabs.peaks (2.76, 2.76, 40.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 137 + HB3 ASP 137 OK 100 100 - 100 HB3 ASP 16 + HB3 ASP 16 OK 43 43 - 100 Peak 4664 from aliabs.peaks (4.27, 4.27, 60.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 138 + HA SER 138 OK 100 100 - 100 Peak 4665 from aliabs.peaks (4.00, 4.27, 60.21 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.7-3.0 3.0=84, 7782/2.9=23...(14) * HB2 SER 138 + HA SER 138 OK 95 100 100 95 2.7-3.0 3.0=84, 7781/2.9=22...(12) Violated in 0 structures by 0.00 A. Peak 4666 from aliabs.peaks (4.00, 4.27, 60.21 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.7-3.0 3.0=84, 7782/2.9=23...(14) HB2 SER 138 + HA SER 138 OK 95 100 100 95 2.7-3.0 3.0=84, 7781/2.9=22...(12) Violated in 0 structures by 0.00 A. Peak 4668 from aliabs.peaks (4.26, 4.00, 62.89 ppm; 3.09 A): 3 out of 13 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.7-3.0 3.0=100 HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.7-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 86 100 100 86 2.6-3.1 2.1/9721=37, 4584=27...(10) ! HA ALA 135 - HB2 SER 138 far 15 100 15 - 3.4-4.6 HB THR 102 - HB2 SER 103 far 0 23 0 - 4.7-6.2 HB THR 99 - HB3 SER 100 far 0 75 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 70 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.6-8.9 HB THR 102 - HB3 SER 100 far 0 39 0 - 8.1-10.0 HA GLU 142 - HB3 SER 138 far 0 94 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 43 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4670 from aliabs.peaks (4.27, 4.00, 62.89 ppm; 3.09 A): 3 out of 14 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 86 99 100 86 2.6-3.1 2.1/9721=37, 4584=27...(10) HA ALA 135 - HB2 SER 138 far 15 99 15 - 3.4-4.6 HB THR 99 - HB3 SER 100 far 0 77 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 85 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 62 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 57 0 - 7.6-8.9 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.7-8.4 HA ARG 140 - HB2 SER 103 far 0 25 0 - 7.9-11.6 HA GLU 142 - HB3 SER 138 far 0 85 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 37 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4671 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 65 65 - 100 HB2 SER 103 + HB2 SER 103 OK 39 39 - 100 Peak 4672 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 67 67 - 100 HB2 SER 103 + HB2 SER 103 OK 40 40 - 100 Reference assignment not found: HB3 SER 138 - HB2 SER 138 Peak 4674 from aliabs.peaks (4.26, 4.00, 62.89 ppm; 3.09 A): 3 out of 13 assignments used, quality = 1.00: HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.7-3.0 3.0=100 HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.7-3.0 3.0=100 * HA ALA 135 + HB3 SER 138 OK 86 100 100 86 2.6-3.1 2.1/9721=37, 4584=27...(10) HA ALA 135 - HB2 SER 138 far 15 100 15 - 3.4-4.6 HB THR 102 - HB2 SER 103 far 0 24 0 - 4.7-6.2 HB THR 99 - HB3 SER 100 far 0 78 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 94 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 74 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.6-8.9 HB THR 102 - HB3 SER 100 far 0 41 0 - 8.1-10.0 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 46 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4676 from aliabs.peaks (4.27, 4.00, 62.89 ppm; 3.10 A): 3 out of 14 assignments used, quality = 1.00: * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 86 99 100 86 2.6-3.1 2.1/9721=37, 4584=27...(10) HA ALA 135 - HB2 SER 138 far 15 99 15 - 3.4-4.6 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.8-6.7 HA GLU 142 - HB2 SER 138 far 0 85 0 - 7.2-9.5 HB THR 92 - HB3 SER 100 far 0 65 0 - 7.3-12.2 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.5-8.5 HA ARG 141 - HB3 SER 138 far 0 57 0 - 7.6-8.9 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.7-7.9 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.7-8.4 HA ARG 140 - HB2 SER 103 far 0 27 0 - 7.9-11.6 HA GLU 142 - HB3 SER 138 far 0 85 0 - 8.5-10.5 HB THR 92 - HB2 SER 103 far 0 39 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4677 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 68 68 - 100 HB2 SER 103 + HB2 SER 103 OK 42 42 - 100 Reference assignment not found: HB2 SER 138 - HB3 SER 138 Peak 4678 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4681 from aliabs.peaks (4.65, 4.65, 54.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASN 139 + HA ASN 139 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 42 42 - 100 HA ARG 124 + HA ARG 124 OK 35 35 - 100 Peak 4682 from aliabs.peaks (2.83, 4.65, 54.54 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ASN 139 OK 100 100 100 100 3.0-3.0 3.0=99, 3.5/7808=31...(16) HB3 ASN 139 + HA ASN 139 OK 73 73 100 100 2.5-2.6 3.0=99, 3.5/7808=31...(12) Violated in 0 structures by 0.00 A. Peak 4683 from aliabs.peaks (2.80, 4.65, 54.54 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASN 139 + HA ASN 139 OK 99 100 100 99 2.5-2.6 3.0=95, 3.5/7808=30...(12) HB2 ASN 139 + HA ASN 139 OK 73 73 100 99 3.0-3.0 3.0=95, 3.5/7808=30...(14) HB3 TYR 119 - HA ARG 124 far 0 33 0 - 6.8-10.4 HB3 ASN 84 - HA ASN 139 far 0 97 0 - 8.2-10.3 HB3 ASN 84 - HA LEU 87 far 0 42 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 4687 from aliabs.peaks (3.71, 2.83, 39.01 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 2.7-3.3 7787/4.0=61, 4600=58...(14) HA THR 107 - HB2 ASN 139 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4689 from aliabs.peaks (4.65, 2.83, 39.01 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 139 + HB2 ASN 139 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 16 - HB3 ASN 54 far 0 64 0 - 6.2-20.3 HA MET 11 - HB3 ASN 54 far 0 38 0 - 7.4-29.4 HA GLN 111 - HB3 ASN 54 far 0 59 0 - 8.5-15.3 Violated in 0 structures by 0.00 A. Peak 4690 from aliabs.peaks (2.83, 2.83, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HB2 ASN 139 OK 100 100 - 100 HB2 ASP 40 + HB2 ASP 40 OK 83 83 - 100 HB3 ASN 54 + HB3 ASN 54 OK 53 53 - 100 Peak 4691 from aliabs.peaks (2.80, 2.83, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 0.88: HB2 ASN 139 + HB2 ASN 139 OK 73 73 - 100 HB2 ASP 40 + HB2 ASP 40 OK 56 56 - 100 Reference assignment not found: HB3 ASN 139 - HB2 ASN 139 Peak 4695 from aliabs.peaks (3.71, 2.80, 39.01 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB3 ASN 139 OK 100 100 100 100 4.3-5.0 7787/4.0=68, 4601=58...(15) HA THR 107 - HB3 ASN 139 far 0 100 0 - 9.5-11.9 Violated in 2 structures by 0.00 A. Peak 4697 from aliabs.peaks (4.65, 2.80, 39.01 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 139 + HB3 ASN 139 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 4698 from aliabs.peaks (2.83, 2.80, 39.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 ASN 139 + HB3 ASN 139 OK 73 73 - 100 Reference assignment not found: HB2 ASN 139 - HB3 ASN 139 Peak 4699 from aliabs.peaks (2.80, 2.80, 39.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 139 + HB3 ASN 139 OK 100 100 - 100 Peak 4704 from aliabs.peaks (4.29, 4.29, 57.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 140 + HA ARG 140 OK 100 100 - 100 Peak 4705 from aliabs.peaks (1.93, 4.29, 57.11 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.0 3.0=84, 1.8/4724=45...(36) HB ILE 136 - HA ARG 140 far 0 99 0 - 7.0-8.0 Violated in 16 structures by 0.13 A. Peak 4706 from aliabs.peaks (1.89, 4.29, 57.11 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 ARG 144 - HA ARG 140 far 0 83 0 - 4.8-12.6 HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 4707 from aliabs.peaks (1.65, 4.29, 57.11 ppm; 3.04 A): 1 out of 4 assignments used, quality = 0.95: * HG2 ARG 140 + HA ARG 140 OK 95 100 95 100 3.3-4.1 1.8/4708=66, 4733=56...(29) HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.5-7.5 HB2 ARG 145 - HA ARG 140 far 0 93 0 - 7.0-15.5 HG13 ILE 136 - HA ARG 140 far 0 96 0 - 7.9-8.7 Violated in 20 structures by 0.45 A. Peak 4708 from aliabs.peaks (1.74, 4.29, 57.11 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.85: * HG3 ARG 140 + HA ARG 140 OK 85 100 85 100 2.1-4.2 1.8/4707=70...(25) HB3 ARG 144 - HA ARG 140 far 5 97 5 - 3.6-12.9 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 7.8-9.9 Violated in 4 structures by 0.18 A. Peak 4709 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 3.88 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 3.5-4.5 2.9/4707=74, 2.9/4708=73...(35) HD3 ARG 140 + HA ARG 140 OK 90 100 90 100 3.2-5.2 2.9/4707=74, 2.9/4708=73...(35) HD3 ARG 144 - HA ARG 140 far 7 65 10 - 4.5-14.0 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.8-8.8 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.9-8.9 Violated in 2 structures by 0.01 A. Peak 4710 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 3.88 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 3.5-4.5 2.9/4707=74, 2.9/4708=73...(35) * HD3 ARG 140 + HA ARG 140 OK 90 100 90 100 3.2-5.2 2.9/4707=74, 2.9/4708=73...(35) HD3 ARG 144 - HA ARG 140 far 7 65 10 - 4.5-14.0 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.8-8.8 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.9-8.9 Violated in 2 structures by 0.01 A. Peak 4712 from aliabs.peaks (4.47, 1.93, 30.10 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 1.9-4.4 4722/1.8=76...(18) HA SER 103 - HB2 ARG 140 far 0 100 0 - 9.8-14.3 Violated in 4 structures by 0.04 A. Peak 4714 from aliabs.peaks (4.29, 1.93, 30.10 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 99 99 100 100 2.3-2.7 2.3=100 HA SER 138 - HB2 ARG 140 far 0 65 0 - 5.2-7.2 HA ARG 49 - HB2 PRO 118 far 0 64 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 4715 from aliabs.peaks (1.93, 1.93, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HB2 ARG 140 OK 100 100 - 100 HB2 PRO 118 + HB2 PRO 118 OK 99 99 - 100 Peak 4716 from aliabs.peaks (1.89, 1.93, 30.10 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 141 - HB2 ARG 140 far 0 100 0 - 4.2-6.2 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 5.9-14.7 HB3 LYS 48 - HB2 PRO 118 far 0 87 0 - 8.5-11.2 HB2 LYS 48 - HB2 PRO 118 far 0 74 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 4717 from aliabs.peaks (1.65, 1.93, 30.10 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 ARG 141 - HB2 ARG 140 far 0 63 0 - 4.2-8.1 HG13 ILE 136 - HB2 ARG 140 far 0 96 0 - 6.2-7.8 HD3 LYS 48 - HB2 PRO 118 far 0 85 0 - 7.6-11.0 HD2 LYS 48 - HB2 PRO 118 far 0 95 0 - 7.9-11.4 HB2 ARG 145 - HB2 ARG 140 far 0 93 0 - 8.4-17.3 HG2 ARG 124 - HB2 PRO 118 far 0 100 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4718 from aliabs.peaks (1.74, 1.93, 30.10 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=87, 4728/1.8=70...(47) HB2 ARG 49 - HB2 PRO 118 far 0 99 0 - 4.3-7.2 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.1-14.6 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 7.0-10.5 Violated in 17 structures by 0.06 A. Peak 4719 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HB3 TYR 117 - HB2 PRO 118 far 5 99 5 - 4.0-7.1 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 5.0-16.0 HD3 ARG 141 - HB2 ARG 140 far 0 97 0 - 5.7-9.5 HD2 ARG 141 - HB2 ARG 140 far 0 93 0 - 5.9-9.0 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 4720 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HB3 TYR 117 - HB2 PRO 118 far 5 99 5 - 4.0-7.1 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 5.0-16.0 HD3 ARG 141 - HB2 ARG 140 far 0 97 0 - 5.7-9.5 HD2 ARG 141 - HB2 ARG 140 far 0 93 0 - 5.9-9.0 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 4722 from aliabs.peaks (4.47, 1.89, 30.10 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 3.4-4.6 4650=88, 4712/1.8=74...(17) HA ASP 137 - HB3 ARG 141 poor 18 90 20 - 4.7-6.6 Violated in 4 structures by 0.13 A. Peak 4724 from aliabs.peaks (4.29, 1.89, 30.10 ppm; 2.95 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.4-2.7 4706=100, 4705/1.8=70...(37) HA SER 138 + HB3 ARG 141 OK 39 53 95 76 2.5-4.3 9717=28, 10344/1.8=22...(11) HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.4-5.7 HA SER 138 - HB3 ARG 140 far 0 65 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 4725 from aliabs.peaks (1.93, 1.89, 30.10 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.2-6.2 HB ILE 136 - HB3 ARG 140 far 0 99 0 - 6.5-7.2 HB ILE 136 - HB3 ARG 141 far 0 87 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 4726 from aliabs.peaks (1.89, 1.89, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 140 + HB3 ARG 140 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 90 90 - 100 Peak 4727 from aliabs.peaks (1.65, 1.89, 30.10 ppm; 3.11 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.8-2.9 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.3-3.0 2.8=100 HG2 ARG 140 - HB3 ARG 141 far 14 90 15 - 3.8-7.7 HG3 ARG 141 - HB3 ARG 140 far 0 63 0 - 4.9-7.2 HB2 ARG 145 - HB3 ARG 140 far 0 93 0 - 6.9-17.0 HG13 ILE 136 - HB3 ARG 140 far 0 96 0 - 7.8-8.7 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 4728 from aliabs.peaks (1.74, 1.89, 30.10 ppm; 2.64 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.7-2.9 2.9=72, 4718/1.8=59...(44) HB3 ARG 144 - HB3 ARG 140 far 5 97 5 - 3.4-14.1 HG3 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.0-7.4 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 6.0-13.0 HB3 ARG 109 - HB3 ARG 140 far 0 87 0 - 8.5-11.0 Violated in 20 structures by 0.15 A. Peak 4729 from aliabs.peaks (3.22, 1.89, 30.10 ppm; 3.60 A): 4 out of 10 assignments used, quality = 1.00: HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 * HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.7-4.2 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.3-4.1 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 7 65 10 - 3.2-15.2 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 5.6-8.9 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 5.8-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 5.9-8.8 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 4730 from aliabs.peaks (3.22, 1.89, 30.10 ppm; 3.60 A): 4 out of 10 assignments used, quality = 1.00: * HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.7-4.2 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.3-4.1 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 7 65 10 - 3.2-15.2 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 5.6-8.9 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 5.8-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 5.9-8.8 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 4733 from aliabs.peaks (4.29, 1.65, 27.04 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 140 + HG2 ARG 140 OK 100 100 100 100 3.3-4.1 4707=100, 4708/1.8=79...(29) HA ARG 89 + HG2 ARG 89 OK 75 77 100 97 3.4-3.8 2852=79, 2853/1.8=66...(6) HB THR 99 - HG2 ARG 89 poor 9 46 20 - 3.8-13.4 HA SER 138 - HG2 ARG 140 far 0 65 0 - 4.8-7.0 HA SER 100 - HG2 ARG 89 far 0 77 0 - 7.2-14.1 Violated in 0 structures by 0.00 A. Peak 4734 from aliabs.peaks (1.93, 1.65, 27.04 ppm; 3.09 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 ARG 89 + HG2 ARG 89 OK 79 79 100 100 2.2-3.0 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 46 46 100 100 2.4-3.0 2.8=100 HB ILE 136 - HG2 ARG 140 far 5 99 5 - 3.9-5.9 HB2 LYS 86 - HG2 ARG 89 far 0 79 0 - 4.3-10.1 HB ILE 101 - HG2 ARG 89 far 0 54 0 - 9.1-12.2 HB3 PRO 98 - HG2 ARG 89 far 0 52 0 - 9.1-15.0 HG13 ILE 83 - HG2 ARG 140 far 0 100 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 89 far 0 80 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4735 from aliabs.peaks (1.89, 1.65, 27.04 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.4-3.0 2.8=100 HB3 ARG 141 - HG2 ARG 140 far 15 100 15 - 3.8-7.7 HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 4.1-7.9 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 6.8-15.8 HB3 LYS 85 - HG2 ARG 89 far 0 48 0 - 7.8-12.2 HB ILE 101 - HG2 ARG 89 far 0 73 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 4736 from aliabs.peaks (1.65, 1.65, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 140 + HG2 ARG 140 OK 100 100 - 100 HG2 ARG 89 + HG2 ARG 89 OK 74 74 - 100 Peak 4737 from aliabs.peaks (1.74, 1.65, 27.04 ppm; 2.50 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 + HG2 ARG 89 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HG2 ARG 140 far 0 97 0 - 5.8-16.0 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 6.9-10.3 HB2 LYS 85 - HG2 ARG 89 far 0 58 0 - 7.3-12.2 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 4738 from aliabs.peaks (3.22, 1.65, 27.04 ppm; 3.40 A): 3 out of 7 assignments used, quality = 1.00: * HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 4.8-17.4 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 6.3-9.9 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 6.6-10.1 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4739 from aliabs.peaks (3.22, 1.65, 27.04 ppm; 3.40 A): 3 out of 7 assignments used, quality = 1.00: HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 4.8-17.4 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 6.3-9.9 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 6.6-10.1 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4742 from aliabs.peaks (4.29, 1.74, 27.04 ppm; 3.16 A): 2 out of 5 assignments used, quality = 0.94: * HA ARG 140 + HG3 ARG 140 OK 85 100 85 100 2.1-4.2 4708=100, 4707/1.8=73...(25) HA ARG 89 + HG3 ARG 89 OK 59 65 100 91 2.3-3.7 2853=61, 2852/1.8=56...(5) HB THR 99 - HG3 ARG 89 poor 17 37 45 - 2.3-12.4 HA SER 138 - HG3 ARG 140 far 0 65 0 - 4.9-7.6 HA SER 100 - HG3 ARG 89 far 0 65 0 - 6.1-13.2 Violated in 0 structures by 0.00 A. Peak 4743 from aliabs.peaks (1.93, 1.74, 27.04 ppm; 2.82 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-2.9 4718=100, 1.8/4728=71...(40) HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.5-3.0 2.8=100 HB3 ARG 89 + HG3 ARG 89 OK 37 37 100 100 2.4-3.0 2.8=100 HB ILE 136 - HG3 ARG 140 far 0 99 0 - 4.5-5.9 HB2 LYS 86 - HG3 ARG 89 far 0 67 0 - 5.0-10.0 HB ILE 101 - HG3 ARG 89 far 0 44 0 - 7.4-12.1 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 7.6-14.2 HG13 ILE 83 - HG3 ARG 89 far 0 68 0 - 9.6-13.2 HG13 ILE 83 - HG3 ARG 140 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4744 from aliabs.peaks (1.89, 1.74, 27.04 ppm; 2.90 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.7-2.9 4728=100, 1.8/4718=69...(40) HB3 ARG 89 + HG3 ARG 89 OK 65 65 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG3 ARG 89 far 0 68 0 - 3.8-7.6 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 4.0-7.4 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 5.8-15.5 HB ILE 101 - HG3 ARG 89 far 0 61 0 - 7.4-12.1 HB3 LYS 85 - HG3 ARG 89 far 0 39 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 4745 from aliabs.peaks (1.65, 1.74, 27.04 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 + HG3 ARG 89 OK 62 62 100 100 1.8-1.8 1.8=100 HD3 LYS 93 - HG3 ARG 89 far 3 63 5 - 3.3-9.4 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 5.6-11.1 HG3 ARG 141 - HG3 ARG 140 far 0 63 0 - 5.6-8.9 HG13 ILE 136 - HG3 ARG 140 far 0 96 0 - 6.1-7.2 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 7.1-17.6 HB2 LEU 95 - HG3 ARG 89 far 0 62 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 4746 from aliabs.peaks (1.74, 1.74, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 140 + HG3 ARG 140 OK 100 100 - 100 HG3 ARG 89 + HG3 ARG 89 OK 57 57 - 100 Peak 4747 from aliabs.peaks (3.22, 1.74, 27.04 ppm; 3.28 A): 3 out of 7 assignments used, quality = 1.00: HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 4.9-16.2 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 5.4-10.3 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 6.6-10.1 HA VAL 73 - HG3 ARG 89 far 0 56 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4748 from aliabs.peaks (3.22, 1.74, 27.04 ppm; 3.28 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 4.9-16.2 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 5.4-10.3 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 6.6-10.1 HA VAL 73 - HG3 ARG 89 far 0 56 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4751 from aliabs.peaks (4.29, 3.22, 43.34 ppm; 4.84 A): 5 out of 12 assignments used, quality = 1.00: HA ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.2-5.2 4707/2.9=94, 4708/2.9=94...(35) * HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.5-4.5 4707/2.9=94, 4708/2.9=94...(35) HA ARG 89 + HD3 ARG 89 OK 59 59 100 100 3.4-4.9 2853/3.0=85, 2852/3.0=85...(5) HA SER 138 + HD2 ARG 141 OK 32 45 75 93 2.1-6.4 9717/3.5=41...(7) HA SER 138 + HD3 ARG 141 OK 23 54 45 94 3.6-6.6 9715/1.8=49, 9717/3.5=41...(6) HB THR 99 - HD3 ARG 89 poor 17 33 50 - 3.8-12.4 HA THR 18 - HD2 ARG 55 far 2 44 5 - 5.6-19.1 HA SER 100 - HD3 ARG 89 far 0 59 0 - 6.1-13.3 HA SER 138 - HD2 ARG 140 far 0 65 0 - 6.6-9.2 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.8-8.8 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 6.9-8.9 HA SER 138 - HD3 ARG 140 far 0 65 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 4752 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 4 out of 15 assignments used, quality = 1.00: * HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.2-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.1-3.5 3.5=100 HB ILE 136 - HD3 ARG 140 far 5 99 5 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 99 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 5.5-10.5 HB2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.5 HB2 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-9.0 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 7.5-12.5 HG2 PRO 52 - HD2 ARG 55 far 0 61 0 - 7.7-14.9 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 7.8-15.8 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 8.1-12.1 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 8.7-15.1 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 4753 from aliabs.peaks (1.89, 3.22, 43.34 ppm; 4.35 A): 5 out of 17 assignments used, quality = 1.00: HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.7-4.2 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.3-4.1 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.1-3.5 3.5=100 HB3 ARG 141 - HD2 ARG 140 far 10 100 10 - 5.0-9.2 HB2 ARG 144 - HD2 ARG 140 far 4 83 5 - 4.4-16.5 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.6-8.9 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 6.0-16.5 HB3 LYS 93 - HD3 ARG 89 far 0 62 0 - 6.1-8.8 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.6-13.4 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 7.8-15.8 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 8.1-12.1 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 4754 from aliabs.peaks (1.65, 3.22, 43.34 ppm; 4.10 A): 5 out of 18 assignments used, quality = 1.00: * HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 56 56 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 3 63 5 - 4.9-10.1 HD3 LYS 93 - HD3 ARG 89 far 0 57 0 - 5.6-9.9 HG13 ILE 136 - HD3 ARG 140 far 0 96 0 - 6.0-8.1 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 6.0-11.8 HG13 ILE 136 - HD2 ARG 140 far 0 96 0 - 6.1-9.1 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.3-9.9 HG3 ARG 141 - HD3 ARG 140 far 0 63 0 - 6.4-10.3 HB2 LYS 114 - HD2 ARG 55 far 0 66 0 - 6.5-14.5 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.6-10.1 HB2 ARG 145 - HD2 ARG 140 far 0 93 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 6.9-19.9 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 7.4-13.1 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 8.0-13.8 Violated in 0 structures by 0.00 A. Peak 4755 from aliabs.peaks (1.74, 3.22, 43.34 ppm; 3.79 A): 3 out of 14 assignments used, quality = 1.00: HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.3-3.0 3.0=100 HB3 ARG 144 - HD2 ARG 140 far 5 97 5 - 3.5-15.8 HB3 ARG 144 - HD3 ARG 140 far 5 97 5 - 4.5-17.2 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.4-10.3 HB ILE 58 - HD2 ARG 55 far 0 64 0 - 5.6-12.4 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 6.2-13.2 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.6-10.1 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 6.8-13.9 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 7.3-10.9 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 7.7-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 7.8-12.7 HG LEU 66 - HD2 ARG 55 far 0 47 0 - 8.4-13.6 Violated in 0 structures by 0.00 A. Peak 4756 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Peak 4757 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Reference assignment not found: HD3 ARG 140 - HD2 ARG 140 Peak 4760 from aliabs.peaks (4.29, 3.22, 43.34 ppm; 4.84 A): 5 out of 12 assignments used, quality = 1.00: * HA ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.2-5.2 4707/2.9=94, 4708/2.9=94...(35) HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.5-4.5 4707/2.9=94, 4708/2.9=94...(35) HA ARG 89 + HD3 ARG 89 OK 59 59 100 100 3.4-4.9 2853/3.0=85, 2852/3.0=85...(5) HA SER 138 + HD2 ARG 141 OK 32 45 75 93 2.1-6.4 9717/3.5=41...(7) HA SER 138 + HD3 ARG 141 OK 23 54 45 94 3.6-6.6 9715/1.8=49, 9717/3.5=41...(6) HB THR 99 - HD3 ARG 89 poor 17 33 50 - 3.8-12.4 HA THR 18 - HD2 ARG 55 far 2 44 5 - 5.6-19.1 HA SER 100 - HD3 ARG 89 far 0 59 0 - 6.1-13.3 HA SER 138 - HD2 ARG 140 far 0 65 0 - 6.6-9.2 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.8-8.8 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 6.9-8.9 HA SER 138 - HD3 ARG 140 far 0 65 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 4761 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 4 out of 15 assignments used, quality = 1.00: HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.0-4.0 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.2-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.1-3.5 3.5=100 HB ILE 136 - HD3 ARG 140 far 5 99 5 - 5.1-6.9 HB ILE 136 - HD2 ARG 140 far 0 99 0 - 5.3-7.6 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 5.5-10.5 HB2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.5 HB2 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-9.0 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 7.5-12.5 HG2 PRO 52 - HD2 ARG 55 far 0 61 0 - 7.7-14.9 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 7.8-15.8 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 8.1-12.1 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 8.7-15.1 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 4762 from aliabs.peaks (1.89, 3.22, 43.34 ppm; 4.35 A): 5 out of 17 assignments used, quality = 1.00: * HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-3.5 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.7-4.2 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.3-4.1 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.1-3.5 3.5=100 HB3 ARG 141 - HD2 ARG 140 far 10 100 10 - 5.0-9.2 HB2 ARG 144 - HD2 ARG 140 far 4 83 5 - 4.4-16.5 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.6-8.9 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 6.0-16.5 HB3 LYS 93 - HD3 ARG 89 far 0 62 0 - 6.1-8.8 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.6-13.4 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 7.8-15.8 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 8.1-12.1 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 4763 from aliabs.peaks (1.65, 3.22, 43.34 ppm; 4.10 A): 5 out of 18 assignments used, quality = 1.00: HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 56 56 100 100 2.3-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 3 63 5 - 4.9-10.1 HD3 LYS 93 - HD3 ARG 89 far 0 57 0 - 5.6-9.9 HG13 ILE 136 - HD3 ARG 140 far 0 96 0 - 6.0-8.1 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 6.0-11.8 HG13 ILE 136 - HD2 ARG 140 far 0 96 0 - 6.1-9.1 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.3-9.9 HG3 ARG 141 - HD3 ARG 140 far 0 63 0 - 6.4-10.3 HB2 LYS 114 - HD2 ARG 55 far 0 66 0 - 6.5-14.5 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.6-10.1 HB2 ARG 145 - HD2 ARG 140 far 0 93 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 6.9-19.9 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 7.4-13.1 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 8.0-13.8 Violated in 0 structures by 0.00 A. Peak 4764 from aliabs.peaks (1.74, 3.22, 43.34 ppm; 3.79 A): 3 out of 14 assignments used, quality = 1.00: * HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.3-3.0 3.0=100 HB3 ARG 144 - HD2 ARG 140 far 5 97 5 - 3.5-15.8 HB3 ARG 144 - HD3 ARG 140 far 5 97 5 - 4.5-17.2 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 5.4-10.3 HB ILE 58 - HD2 ARG 55 far 0 64 0 - 5.6-12.4 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 6.2-13.2 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 6.6-10.1 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 6.8-13.9 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 7.3-10.9 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 7.7-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 7.8-12.7 HG LEU 66 - HD2 ARG 55 far 0 47 0 - 8.4-13.6 Violated in 0 structures by 0.00 A. Peak 4765 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Reference assignment not found: HD2 ARG 140 - HD3 ARG 140 Peak 4766 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 * HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Peak 4769 from aliabs.peaks (4.24, 4.24, 56.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 141 + HA ARG 141 OK 100 100 - 100 HA GLU 142 + HA GLU 142 OK 80 80 - 100 Peak 4770 from aliabs.peaks (1.82, 4.24, 56.73 ppm; 3.04 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ARG 141 + HA GLU 142 OK 62 86 80 89 3.7-5.4 4778=41, 7851/2.9=35...(19) HD3 LYS 86 - HA GLU 142 far 0 59 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 4771 from aliabs.peaks (1.89, 4.24, 56.73 ppm; 2.76 A): 1 out of 6 assignments used, quality = 0.99: * HB3 ARG 141 + HA ARG 141 OK 99 100 100 99 2.8-3.0 3.0=82, 2.8/4772=43...(20) HB3 ARG 140 - HA ARG 141 far 0 100 0 - 4.1-4.9 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.2-5.2 HB2 ARG 144 - HA ARG 141 far 0 90 0 - 5.3-11.6 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 6.2-8.6 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.4-7.8 Violated in 20 structures by 0.14 A. Peak 4772 from aliabs.peaks (1.61, 4.24, 56.73 ppm; 2.97 A): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 141 + HA ARG 141 OK 99 100 100 99 2.4-3.8 1.8/4773=61, 4796=58...(22) HG2 ARG 144 - HA ARG 141 poor 20 100 20 - 3.5-11.7 HG2 ARG 141 - HA GLU 142 far 9 86 10 - 3.2-6.6 HG3 ARG 144 - HA GLU 142 far 4 81 5 - 3.9-8.2 HG3 ARG 144 - HA ARG 141 lone 1 97 25 3 3.1-11.9 7853/3.6=2 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 4.8-9.3 Violated in 13 structures by 0.12 A. Peak 4773 from aliabs.peaks (1.68, 4.24, 56.73 ppm; 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-3.6 1.8/4772=76, 4805=72...(21) HG2 ARG 140 - HA ARG 141 far 9 63 15 - 3.5-6.7 HG3 ARG 141 - HA GLU 142 far 9 86 10 - 3.3-6.4 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 7.0-14.4 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 7.4-9.7 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 9.4-12.8 HB2 ARG 145 - HA GLU 142 far 0 75 0 - 9.5-11.0 Violated in 4 structures by 0.07 A. Peak 4774 from aliabs.peaks (3.20, 4.24, 56.73 ppm; 3.78 A): 2 out of 12 assignments used, quality = 0.99: HD3 ARG 141 + HA ARG 141 OK 94 100 95 100 2.1-4.8 3.0/4772=71, 3.0/4773=67...(16) * HD2 ARG 141 + HA ARG 141 OK 90 100 90 100 2.0-4.8 3.0/4772=71, 3.0/4773=67...(16) HD2 ARG 140 - HA ARG 141 poor 19 93 20 - 3.3-7.8 HD3 ARG 144 - HA ARG 141 far 14 95 15 - 2.8-12.8 HD2 ARG 144 - HA ARG 141 far 13 87 15 - 4.2-12.8 HD2 ARG 144 - HA GLU 142 far 10 69 15 - 4.0-9.8 HD3 ARG 141 - HA GLU 142 far 0 85 0 - 5.0-7.2 HD3 ARG 140 - HA ARG 141 far 0 93 0 - 5.0-7.8 HD2 ARG 141 - HA GLU 142 far 0 86 0 - 5.1-7.9 HD3 ARG 144 - HA GLU 142 far 0 77 0 - 5.7-10.4 HD2 ARG 140 - HA GLU 142 far 0 75 0 - 7.3-11.0 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 8.7-11.0 Violated in 10 structures by 0.04 A. Peak 4775 from aliabs.peaks (3.21, 4.24, 56.73 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-4.8 3.0/4772=80, 3.0/4773=76...(16) HD2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.0-4.8 3.0/4772=80, 3.0/4773=76...(16) HD2 ARG 140 - HA ARG 141 poor 19 97 20 - 3.3-7.8 HD3 ARG 140 - HA ARG 141 far 15 97 15 - 5.0-7.8 HD3 ARG 144 - HA ARG 141 far 13 89 15 - 2.8-12.8 HD2 ARG 144 - HA ARG 141 far 12 78 15 - 4.2-12.8 HD2 ARG 144 - HA GLU 142 far 9 61 15 - 4.0-9.8 HD3 ARG 141 - HA GLU 142 far 4 86 5 - 5.0-7.2 HD2 ARG 141 - HA GLU 142 far 0 85 0 - 5.1-7.9 HD3 ARG 144 - HA GLU 142 far 0 71 0 - 5.7-10.4 HD2 ARG 140 - HA GLU 142 far 0 81 0 - 7.3-11.0 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 4778 from aliabs.peaks (4.24, 1.82, 30.40 ppm; 3.42 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 142 + HB2 ARG 141 OK 77 97 85 94 3.7-5.4 2.9/7851=45, 4770=38...(19) HA SER 138 - HB2 ARG 141 poor 11 57 20 - 3.8-5.5 HA ALA 135 - HB VAL 80 far 0 68 0 - 6.7-8.1 HB THR 92 - HB3 MET 68 far 0 92 0 - 8.3-9.4 HA LYS 93 - HB3 MET 68 far 0 90 0 - 8.6-10.3 HA ALA 134 - HB2 ARG 141 far 0 71 0 - 9.2-11.0 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 9.4-10.8 HA ALA 134 - HB VAL 80 far 0 66 0 - 9.4-10.3 HA LYS 85 - HB VAL 80 far 0 95 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4779 from aliabs.peaks (1.82, 1.82, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HB2 ARG 141 OK 100 100 - 100 HB3 MET 68 + HB3 MET 68 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 96 96 - 100 Peak 4780 from aliabs.peaks (1.89, 1.82, 30.40 ppm; 2.50 A): 2 out of 12 assignments used, quality = 1.00: * HB3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB3 MET 68 OK 44 63 95 73 3.3-3.5 4.2=21, 1965/1.8=20...(11) HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 4.4-5.9 HB3 LEU 126 - HB VAL 80 far 0 60 0 - 4.7-7.9 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.1-6.9 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.3-6.9 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 6.3-11.9 HB3 LYS 76 - HB VAL 80 far 0 55 0 - 8.2-9.7 HB2 MET 59 - HB3 MET 68 far 0 71 0 - 8.4-10.8 HB3 GLN 111 - HB3 MET 68 far 0 96 0 - 9.4-11.5 HB3 LYS 85 - HB VAL 80 far 0 73 0 - 9.7-11.0 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 4781 from aliabs.peaks (1.61, 1.82, 30.40 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.6-3.0 2.8=100 HB2 LEU 79 - HB VAL 80 far 0 92 0 - 4.8-6.5 HG3 ARG 144 - HB2 ARG 141 far 0 97 0 - 4.9-11.9 HG2 ARG 144 - HB2 ARG 141 far 0 100 0 - 5.4-11.8 HB2 LEU 66 - HB3 MET 68 far 0 68 0 - 6.5-7.1 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 7.3-10.7 HB3 LEU 64 - HB3 MET 68 far 0 76 0 - 7.6-8.4 HG3 ARG 109 - HB VAL 80 far 0 58 0 - 8.1-11.9 HG LEU 108 - HB3 MET 68 far 0 99 0 - 9.2-10.6 HB2 LEU 87 - HB VAL 80 far 0 88 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 4782 from aliabs.peaks (1.68, 1.82, 30.40 ppm; 3.52 A): 4 out of 12 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 95 95 100 100 1.8-1.8 1.8=100 HB3 LEU 95 + HB3 MET 68 OK 44 80 55 99 2.2-5.4 3.1/8429=25, ~8427=19...(35) HB2 LEU 95 + HB3 MET 68 OK 38 86 45 99 2.0-5.3 3.1/8429=25, ~8427=19...(34) HB VAL 71 - HB3 MET 68 far 0 86 0 - 5.0-5.5 HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 5.2-8.4 HG LEU 97 - HB3 MET 68 far 0 99 0 - 5.9-10.7 HG LEU 26 - HB3 MET 68 far 0 98 0 - 6.8-9.6 HG13 ILE 136 - HB VAL 80 far 0 85 0 - 9.3-10.2 HG2 ARG 124 - HB VAL 80 far 0 58 0 - 9.4-12.0 HD2 LYS 93 - HB3 MET 68 far 0 71 0 - 9.5-13.3 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 4783 from aliabs.peaks (3.20, 1.82, 30.40 ppm; 3.97 A): 2 out of 11 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 0 95 0 - 5.1-13.3 HD2 ARG 144 - HB2 ARG 141 far 0 87 0 - 5.6-12.9 HD2 ARG 140 - HB2 ARG 141 far 0 93 0 - 5.9-9.8 HD3 ARG 140 - HB2 ARG 141 far 0 93 0 - 7.5-9.8 HA VAL 73 - HB VAL 80 far 0 97 0 - 8.9-9.5 HB3 TYR 117 - HB VAL 80 far 0 90 0 - 9.5-13.5 HA VAL 73 - HB3 MET 68 far 0 99 0 - 9.5-10.0 HA LEU 39 - HB3 MET 68 far 0 99 0 - 9.9-11.2 HD3 ARG 124 - HB VAL 80 far 0 77 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4784 from aliabs.peaks (3.21, 1.82, 30.40 ppm; 5.05 A): 2 out of 11 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HD2 ARG 144 - HB2 ARG 141 far 8 78 10 - 5.6-12.9 HD2 ARG 140 - HB2 ARG 141 far 5 97 5 - 5.9-9.8 HD3 ARG 144 - HB2 ARG 141 far 4 89 5 - 5.1-13.3 HD3 ARG 140 - HB2 ARG 141 far 0 97 0 - 7.5-9.8 HA VAL 73 - HB VAL 80 far 0 96 0 - 8.9-9.5 HB3 TYR 117 - HB VAL 80 far 0 94 0 - 9.5-13.5 HA VAL 73 - HB3 MET 68 far 0 98 0 - 9.5-10.0 HA LEU 39 - HB3 MET 68 far 0 98 0 - 9.9-11.2 HD3 ARG 124 - HB VAL 80 far 0 85 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4787 from aliabs.peaks (4.24, 1.89, 30.40 ppm; 3.32 A): 3 out of 14 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 138 + HB3 ARG 141 OK 44 57 95 82 2.5-4.3 9717=32, 10344/1.8=24...(12) HA ARG 141 + HB3 ARG 140 OK 37 90 50 82 4.1-4.9 ~7834=26, 2.9/7842=24...(15) HA GLU 142 - HB3 ARG 141 far 5 97 5 - 4.2-5.2 HA ARG 141 - HB2 ARG 144 far 0 57 0 - 5.3-11.6 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 6.2-8.6 HA SER 138 - HB3 ARG 140 far 0 46 0 - 6.5-7.5 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.4-7.8 HA ALA 134 - HB3 ARG 141 far 0 71 0 - 7.7-10.1 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 7.8-9.3 HA THR 102 - HB2 ARG 144 far 0 36 0 - 8.1-18.7 HB THR 102 - HB2 ARG 144 far 0 56 0 - 8.4-20.4 HA ALA 134 - HB3 ARG 140 far 0 58 0 - 8.9-9.9 HA ALA 135 - HB3 ARG 140 far 0 60 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4788 from aliabs.peaks (1.82, 1.89, 30.40 ppm; 2.51 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.1-6.9 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.3-11.9 HD3 LYS 86 - HB3 ARG 141 far 0 76 0 - 8.8-11.3 HD3 LYS 86 - HB2 ARG 144 far 0 36 0 - 9.0-20.2 HD3 LYS 86 - HB3 ARG 140 far 0 63 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 4789 from aliabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 141 + HB3 ARG 141 OK 100 100 - 100 HB3 ARG 140 + HB3 ARG 140 OK 90 90 - 100 HB2 ARG 144 + HB2 ARG 144 OK 46 46 - 100 Peak 4790 from aliabs.peaks (1.61, 1.89, 30.40 ppm; 2.70 A): 3 out of 11 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 99 100 100 99 2.2-3.0 2.8=93, 4772/4771=42...(16) HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.2-3.0 3.0=77, 4904/1.8=31...(41) HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.3-3.0 3.0=77, 4897/1.8=30...(41) HG2 ARG 144 - HB3 ARG 140 far 0 90 0 - 4.6-13.7 HG3 ARG 144 - HB3 ARG 140 far 0 85 0 - 4.7-13.4 HG2 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.7-6.8 HG3 ARG 144 - HB3 ARG 141 far 0 97 0 - 5.6-13.2 HG2 ARG 144 - HB3 ARG 141 far 0 100 0 - 6.0-13.0 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.4-13.9 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 8.9-12.0 HG3 ARG 109 - HB2 ARG 144 far 0 29 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 4791 from aliabs.peaks (1.68, 1.89, 30.40 ppm; 2.84 A): 2 out of 11 assignments used, quality = 1.00: * HG3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.8-2.9 2.9=90, 1.8/4744=40...(43) HG2 ARG 140 - HB3 ARG 141 far 0 63 0 - 3.8-7.7 HB2 ARG 145 - HB2 ARG 144 far 0 48 0 - 3.9-5.1 HG3 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.9-7.2 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 6.8-15.8 HB2 ARG 145 - HB3 ARG 140 far 0 80 0 - 6.9-17.0 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.0-12.5 HG13 ILE 136 - HB3 ARG 140 far 0 77 0 - 7.8-8.7 HD2 LYS 86 - HB3 ARG 141 far 0 87 0 - 9.1-11.6 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 4792 from aliabs.peaks (3.20, 1.89, 30.40 ppm; 3.54 A): 6 out of 18 assignments used, quality = 1.00: * HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.7-4.2 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 1.9-3.5 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 80 80 100 100 1.9-3.5 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 49 50 100 100 2.1-3.9 4.0=72, 4931/1.8=31...(34) HD2 ARG 144 + HB2 ARG 144 OK 43 43 100 100 2.1-4.0 4.0=72, 4931/1.8=31...(34) HD3 ARG 144 - HB3 ARG 140 far 8 82 10 - 3.2-15.2 HD2 ARG 140 - HB2 ARG 144 far 2 48 5 - 4.4-16.5 HD2 ARG 144 - HB3 ARG 140 far 0 73 0 - 4.6-15.0 HD2 ARG 140 - HB3 ARG 141 far 0 93 0 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.6-8.9 HD3 ARG 144 - HB3 ARG 141 far 0 95 0 - 5.8-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 48 0 - 6.0-16.5 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 6.4-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4793 from aliabs.peaks (3.21, 1.89, 30.40 ppm; 4.09 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.7-4.2 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 1.9-3.5 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 85 85 100 100 1.9-3.5 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 45 45 100 100 2.1-3.9 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 38 38 100 100 2.1-4.0 4.0=100 HD3 ARG 144 - HB3 ARG 140 poor 15 75 20 - 3.2-15.2 HD2 ARG 144 - HB3 ARG 140 far 3 65 5 - 4.6-15.0 HD2 ARG 140 - HB2 ARG 144 far 3 52 5 - 4.4-16.5 HD2 ARG 140 - HB3 ARG 141 far 0 97 0 - 5.0-9.2 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.6-8.9 HD3 ARG 144 - HB3 ARG 141 far 0 89 0 - 5.8-14.1 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.9-8.8 HD3 ARG 140 - HB2 ARG 144 far 0 52 0 - 6.0-16.5 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 6.4-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 78 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4796 from aliabs.peaks (4.24, 1.61, 27.30 ppm; 3.16 A): 3 out of 16 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.4-3.8 4772=99, 4773/1.8=68...(22) HA ARG 49 + HG3 ARG 49 OK 27 28 100 97 2.2-3.4 3.9=53, 2.9/6458=26...(17) HA SER 138 + HG2 ARG 141 OK 23 57 60 68 3.4-4.3 9717/2.8=19...(10) HA2 GLY 50 - HG3 ARG 49 poor 12 50 25 - 3.8-7.2 HA GLU 142 - HG2 ARG 141 far 10 97 10 - 3.2-6.6 HA GLU 142 - HG3 ARG 144 far 4 86 5 - 3.9-8.2 HA ARG 141 - HG3 ARG 144 lone 1 92 30 3 3.1-11.9 3.6/7853=2 HA ARG 141 - HG2 ARG 144 lone 1 99 25 2 3.5-11.7 3.6/7853=2 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 4.6-8.1 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 4.8-9.3 HA ALA 134 - HG2 ARG 141 far 0 71 0 - 6.8-10.3 HA SER 138 - HG3 ARG 144 far 0 48 0 - 8.3-15.6 HA ALA 135 - HG2 ARG 141 far 0 73 0 - 8.4-9.9 HA SER 138 - HG2 ARG 144 far 0 56 0 - 8.5-15.8 HA THR 102 - HG2 ARG 144 far 0 74 0 - 9.1-19.2 HA THR 102 - HG3 ARG 144 far 0 64 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 4797 from aliabs.peaks (1.82, 1.61, 27.30 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.6-3.0 2.8=100 HB2 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.9-11.9 HB2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.4-11.8 HD3 LYS 86 - HG3 ARG 144 far 0 64 0 - 7.4-18.6 HD3 LYS 86 - HG2 ARG 144 far 0 74 0 - 9.0-18.3 HD3 LYS 86 - HG2 ARG 141 far 0 76 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4798 from aliabs.peaks (1.89, 1.61, 27.30 ppm; 3.11 A): 3 out of 11 assignments used, quality = 1.00: * HB3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 89 89 100 100 2.2-3.0 3.0=100 HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=100 HB2 LYS 48 - HG3 ARG 49 poor 18 45 40 - 3.3-7.9 HB3 LYS 48 - HG3 ARG 49 poor 11 53 40 53 3.5-8.1 4.3/6467=17, 8191/6477=7...(14) HB3 ARG 140 - HG2 ARG 144 far 0 99 0 - 4.6-13.7 HB3 ARG 140 - HG3 ARG 144 far 0 91 0 - 4.7-13.4 HB3 ARG 140 - HG2 ARG 141 far 0 100 0 - 4.7-6.8 HB3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.6-13.2 HB3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.0-13.0 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 7.4-13.9 Violated in 0 structures by 0.00 A. Peak 4799 from aliabs.peaks (1.61, 1.61, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + HG2 ARG 141 OK 100 100 - 100 HG2 ARG 144 + HG2 ARG 144 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 87 87 - 100 HG3 ARG 49 + HG3 ARG 49 OK 58 58 - 100 Peak 4800 from aliabs.peaks (1.68, 1.61, 27.30 ppm; 2.50 A): 1 out of 12 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 3.4-8.1 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 3.6-7.6 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 4.3-8.4 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.5-13.1 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.6-12.9 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 4.8-6.8 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 5.7-15.8 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 5.8-15.6 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 6.0-7.1 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 9.0-16.5 HD2 LYS 86 - HG3 ARG 144 far 0 75 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 4801 from aliabs.peaks (3.20, 1.61, 27.30 ppm; 3.35 A): 6 out of 20 assignments used, quality = 1.00: * HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 85 85 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 83 83 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 75 75 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 144 far 9 92 10 - 4.0-15.7 HD2 ARG 140 - HG3 ARG 144 far 4 82 5 - 4.2-15.3 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.5-13.7 HD2 ARG 140 - HG2 ARG 141 far 0 93 0 - 4.8-9.2 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 92 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 95 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 82 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 54 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 87 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 53 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4802 from aliabs.peaks (3.21, 1.61, 27.30 ppm; 3.82 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 77 77 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 66 66 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 144 far 10 96 10 - 4.0-15.7 HD2 ARG 140 - HG3 ARG 144 far 9 87 10 - 4.2-15.3 HD3 ARG 141 - HG2 ARG 144 far 5 99 5 - 4.5-13.7 HD2 ARG 140 - HG2 ARG 141 far 0 97 0 - 4.8-9.2 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 96 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 89 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 87 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 58 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 78 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 57 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4805 from aliabs.peaks (4.24, 1.68, 27.30 ppm; 3.56 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.1-3.6 4773=100, 4772/1.8=87...(21) HA SER 138 - HG3 ARG 141 poor 11 57 20 - 2.6-6.0 HA GLU 142 - HG3 ARG 141 far 10 97 10 - 3.3-6.4 HB THR 99 - HG2 ARG 89 poor 7 33 20 - 3.8-13.4 HA LYS 93 - HG2 ARG 89 far 0 58 0 - 6.4-10.0 HB THR 92 - HG2 ARG 89 far 0 61 0 - 6.7-8.9 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 7.8-11.5 HA ALA 134 - HG3 ARG 141 far 0 71 0 - 7.9-11.6 HA LYS 85 - HG2 ARG 89 far 0 67 0 - 8.7-12.4 Violated in 3 structures by 0.00 A. Peak 4806 from aliabs.peaks (1.82, 1.68, 27.30 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 LYS 93 - HG2 ARG 89 far 0 52 0 - 5.4-9.3 HG2 PRO 57 - HG LEU 26 far 0 40 0 - 6.1-8.8 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 6.5-12.5 HB3 MET 68 - HG LEU 26 far 0 65 0 - 6.8-9.6 HB2 LYS 24 - HG LEU 26 far 0 62 0 - 7.3-9.9 HB3 LEU 72 - HG2 ARG 89 far 0 58 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4807 from aliabs.peaks (1.89, 1.68, 27.30 ppm; 2.82 A): 2 out of 15 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 62 62 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG2 ARG 89 far 0 69 0 - 4.1-7.9 HB3 ARG 140 - HG3 ARG 141 far 0 100 0 - 4.9-7.2 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 7.0-12.5 HB3 LEU 69 - HG LEU 26 far 0 51 0 - 7.5-10.9 HB3 LYS 85 - HG2 ARG 89 far 0 47 0 - 7.8-12.2 HB3 LYS 24 - HG LEU 26 far 0 60 0 - 8.2-10.3 QE MET 68 - HG LEU 26 far 0 35 0 - 8.2-11.0 HB2 LYS 36 - HG LEU 26 far 0 57 0 - 8.3-11.4 HB3 LYS 76 - HG2 ARG 89 far 0 35 0 - 8.6-11.9 HB ILE 101 - HG2 ARG 89 far 0 57 0 - 9.1-12.2 HB2 GLN 62 - HG LEU 26 far 0 61 0 - 9.1-11.8 HB2 MET 59 - HG LEU 26 far 0 40 0 - 9.3-12.7 HG LEU 69 - HG LEU 26 far 0 33 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 4808 from aliabs.peaks (1.61, 1.68, 27.30 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HG2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 66 - HG LEU 26 far 2 38 5 - 3.0-5.6 HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 4.5-13.1 HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 4.6-12.9 HB2 LEU 87 - HG2 ARG 89 far 0 60 0 - 5.3-8.8 HB3 LEU 64 - HG LEU 26 far 0 43 0 - 6.5-8.4 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 9.0-12.0 HD2 LYS 24 - HG LEU 26 far 0 43 0 - 9.2-11.2 HG3 LYS 36 - HG LEU 26 far 0 42 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4809 from aliabs.peaks (1.68, 1.68, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 141 + HG3 ARG 141 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 62 62 - 100 HG2 ARG 89 + HG2 ARG 89 OK 55 55 - 100 Peak 4810 from aliabs.peaks (3.20, 1.68, 27.30 ppm; 4.13 A): 2 out of 10 assignments used, quality = 1.00: * HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 9 93 10 - 4.9-10.1 HD3 ARG 144 - HG3 ARG 141 far 5 95 5 - 4.1-14.4 HD2 ARG 144 - HG3 ARG 141 far 0 87 0 - 5.1-14.1 HA LEU 39 - HG LEU 26 far 0 64 0 - 5.9-8.3 HD3 ARG 140 - HG3 ARG 141 far 0 93 0 - 6.4-10.3 HD2 ARG 55 - HG LEU 26 far 0 65 0 - 8.0-14.6 HD3 ARG 55 - HG LEU 26 far 0 63 0 - 8.8-14.5 HA VAL 73 - HG2 ARG 89 far 0 69 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4811 from aliabs.peaks (3.21, 1.68, 27.30 ppm; 3.19 A): 3 out of 11 assignments used, quality = 1.00: * HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 36 36 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 141 far 0 89 0 - 4.1-14.4 HD2 ARG 140 - HG3 ARG 141 far 0 97 0 - 4.9-10.1 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 5.1-14.1 HA LEU 39 - HG LEU 26 far 0 62 0 - 5.9-8.3 HD3 ARG 140 - HG3 ARG 141 far 0 97 0 - 6.4-10.3 HD2 ARG 55 - HG LEU 26 far 0 63 0 - 8.0-14.6 HD3 ARG 55 - HG LEU 26 far 0 60 0 - 8.8-14.5 HA VAL 73 - HG2 ARG 89 far 0 68 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4814 from aliabs.peaks (4.24, 3.20, 43.40 ppm; 5.60 A): 8 out of 30 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.0-4.8 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.1-4.8 5.2=100 HA GLU 142 + HD3 ARG 141 OK 77 95 85 95 5.0-7.2 ~7854=52, 4778/3.5=41...(7) HA GLU 142 + HD2 ARG 141 OK 55 97 60 95 5.1-7.9 ~7854=52, 4778/3.5=41...(7) HA SER 138 + HD2 ARG 141 OK 54 57 100 94 2.1-6.4 9717/3.5=39, 9715=38...(7) HA SER 138 + HD3 ARG 141 OK 50 56 95 94 3.6-6.6 9715/1.8=43, 9717/3.5=39...(7) HA ARG 141 + HD3 ARG 140 OK 44 80 55 99 5.0-7.8 ~7837=55, ~7834=53...(15) HA ARG 141 + HD2 ARG 140 OK 40 80 50 99 3.3-7.8 ~7837=55, ~7834=53...(15) HA GLU 142 - HD3 ARG 144 poor 15 77 20 - 5.7-10.4 HA GLU 142 - HD2 ARG 144 poor 12 60 20 - 4.0-9.8 HA ARG 141 - HD3 ARG 144 lone 1 84 30 2 2.8-12.8 HA ARG 141 - HD2 ARG 144 lone 1 65 35 2 4.2-12.8 HA SER 138 - HD2 ARG 140 far 0 39 0 - 6.6-9.2 HA THR 102 - HD3 ARG 144 far 0 57 0 - 6.8-20.5 HA ALA 134 - HD2 ARG 141 far 0 71 0 - 6.9-11.0 HA GLU 142 - HD2 ARG 140 far 0 74 0 - 7.3-11.0 HA SER 138 - HD3 ARG 140 far 0 39 0 - 7.5-9.2 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.6-11.9 HA THR 102 - HD2 ARG 144 far 0 42 0 - 7.6-19.6 HB THR 102 - HD3 ARG 144 far 0 83 0 - 7.9-21.2 HA ALA 134 - HD3 ARG 140 far 0 50 0 - 8.1-10.4 HA ALA 134 - HD3 ARG 141 far 0 69 0 - 8.5-11.6 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 8.7-11.0 HA SER 138 - HD3 ARG 144 far 0 42 0 - 8.7-17.2 HA ALA 134 - HD2 ARG 140 far 0 50 0 - 8.8-10.3 HB THR 102 - HD2 ARG 144 far 0 64 0 - 9.1-21.2 HA SER 138 - HD2 ARG 144 far 0 31 0 - 9.1-17.2 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 9.2-12.0 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 9.6-10.9 HA ALA 135 - HD2 ARG 140 far 0 52 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4815 from aliabs.peaks (1.82, 3.20, 43.40 ppm; 5.81 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.0-3.6 3.5=100 HB2 ARG 141 - HD2 ARG 140 far 12 80 15 - 5.9-9.8 HB2 ARG 141 - HD2 ARG 144 far 10 65 15 - 5.6-12.9 HB2 MET 11 - HD2 ARG 55 far 4 86 5 - 6.3-26.4 HB2 ARG 141 - HD3 ARG 144 far 4 84 5 - 5.1-13.3 HB2 MET 11 - HD3 ARG 55 far 4 82 5 - 6.7-27.2 HG2 PRO 57 - HD2 ARG 55 far 3 59 5 - 5.3-11.7 HG2 PRO 57 - HD3 ARG 55 far 3 56 5 - 6.5-11.3 HB2 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.5-9.8 HD3 LYS 86 - HD2 ARG 144 far 0 42 0 - 8.1-19.5 HD3 LYS 86 - HD3 ARG 144 far 0 57 0 - 8.5-19.2 Violated in 0 structures by 0.00 A. Peak 4816 from aliabs.peaks (1.89, 3.20, 43.40 ppm; 4.57 A): 6 out of 21 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-4.1 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.7-4.2 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 79 79 100 100 1.9-3.5 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.1-3.9 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.1-4.0 4.0=100 HB3 ARG 140 - HD3 ARG 144 poor 17 83 20 - 3.2-15.2 HB3 ARG 141 - HD2 ARG 140 far 12 80 15 - 5.0-9.2 HB2 ARG 144 - HD2 ARG 140 far 7 67 10 - 4.4-16.5 HB3 ARG 140 - HD2 ARG 144 far 3 65 5 - 4.6-15.0 HB3 ARG 140 - HD3 ARG 141 far 0 99 0 - 5.6-8.9 HB3 ARG 141 - HD3 ARG 144 far 0 84 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 100 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 67 0 - 6.0-16.5 HB3 ARG 141 - HD3 ARG 140 far 0 80 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 6.6-13.4 HB3 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.7-14.1 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 84 0 - 7.8-15.8 HB3 GLN 111 - HD3 ARG 55 far 0 80 0 - 9.1-15.2 HB ILE 101 - HD3 ARG 144 far 0 70 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 4817 from aliabs.peaks (1.61, 3.20, 43.40 ppm; 4.00 A): 6 out of 23 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 78 78 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 65 65 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 61 61 100 100 2.2-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 140 far 8 79 10 - 4.0-15.7 HG3 ARG 144 - HD2 ARG 140 far 7 75 10 - 4.2-15.3 HG2 ARG 144 - HD3 ARG 141 far 5 99 5 - 4.5-13.7 HG2 ARG 141 - HD2 ARG 140 far 4 80 5 - 4.8-9.2 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 5.1-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 5.1-14.0 HG2 ARG 144 - HD3 ARG 140 far 0 79 0 - 5.3-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 84 0 - 5.5-15.5 HG3 ARG 144 - HD3 ARG 140 far 0 75 0 - 5.7-16.2 HG2 ARG 141 - HD3 ARG 140 far 0 80 0 - 5.9-10.0 HG2 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.3-15.4 HG3 ARG 109 - HD2 ARG 140 far 0 43 0 - 7.3-12.1 HG3 ARG 109 - HD3 ARG 140 far 0 43 0 - 7.9-11.1 HB3 LEU 64 - HD2 ARG 55 far 0 64 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 60 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 46 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4818 from aliabs.peaks (1.68, 3.20, 43.40 ppm; 4.39 A): 4 out of 23 assignments used, quality = 1.00: * HG3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD2 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HB2 ARG 145 - HD3 ARG 144 poor 15 73 20 - 3.5-7.7 HB2 ARG 145 - HD2 ARG 144 poor 14 56 25 - 3.7-8.2 HG3 ARG 141 - HD2 ARG 140 far 12 80 15 - 4.9-10.1 HG3 ARG 141 - HD2 ARG 144 far 7 65 10 - 5.1-14.1 HG3 ARG 141 - HD3 ARG 144 far 4 84 5 - 4.1-14.4 HG2 ARG 140 - HD3 ARG 144 far 2 46 5 - 4.8-17.4 HG13 ILE 136 - HD3 ARG 140 far 0 67 0 - 6.0-8.1 HB2 PRO 57 - HD2 ARG 55 far 0 57 0 - 6.0-11.8 HG13 ILE 136 - HD2 ARG 140 far 0 67 0 - 6.1-9.1 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 6.3-9.9 HG3 ARG 141 - HD3 ARG 140 far 0 80 0 - 6.4-10.3 HG2 ARG 140 - HD2 ARG 144 far 0 34 0 - 6.5-17.2 HB2 PRO 57 - HD3 ARG 55 far 0 53 0 - 6.6-11.4 HG2 ARG 140 - HD3 ARG 141 far 0 61 0 - 6.6-10.1 HB2 ARG 145 - HD2 ARG 140 far 0 70 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 70 0 - 6.9-19.9 HG LEU 26 - HD2 ARG 55 far 0 86 0 - 8.0-14.6 HG LEU 26 - HD3 ARG 55 far 0 82 0 - 8.8-14.5 HD2 LYS 86 - HD2 ARG 144 far 0 50 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 4819 from aliabs.peaks (3.20, 3.20, 43.40 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 89 89 - 100 HD3 ARG 55 + HD3 ARG 55 OK 83 83 - 100 HD3 ARG 144 + HD3 ARG 144 OK 75 75 - 100 HD2 ARG 140 + HD2 ARG 140 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 70 70 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 Peak 4820 from aliabs.peaks (3.21, 3.20, 43.40 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 88 88 - 100 HD3 ARG 55 + HD3 ARG 55 OK 80 80 - 100 HD2 ARG 140 + HD2 ARG 140 OK 75 75 - 100 HD3 ARG 140 + HD3 ARG 140 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Reference assignment not found: HD3 ARG 141 - HD2 ARG 141 Peak 4823 from aliabs.peaks (4.24, 3.21, 43.40 ppm; 5.73 A): 8 out of 25 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.1-4.8 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.0-4.8 5.2=100 HA GLU 142 + HD3 ARG 141 OK 88 97 95 95 5.0-7.2 ~7854=55, 4778/3.5=42...(7) HA GLU 142 + HD2 ARG 141 OK 59 95 65 95 5.1-7.9 ~7854=55, 4778/3.5=42...(7) HA ARG 141 + HD3 ARG 140 OK 55 91 60 99 5.0-7.8 ~7837=57, ~7834=55...(15) HA SER 138 + HD3 ARG 141 OK 54 57 100 94 3.6-6.6 9715/1.8=43, 9717/3.5=40...(7) HA SER 138 + HD2 ARG 141 OK 52 56 100 94 2.1-6.4 9717/3.5=40...(7) HA ARG 141 + HD2 ARG 140 OK 50 91 55 99 3.3-7.8 ~7837=57, ~7834=55...(15) HA GLU 142 - HD3 ARG 144 poor 16 63 25 - 5.7-10.4 HA ARG 141 - HD3 ARG 144 lone 1 70 35 3 2.8-12.8 HA SER 138 - HD2 ARG 140 far 0 47 0 - 6.6-9.2 HA THR 102 - HD3 ARG 144 far 0 45 0 - 6.8-20.5 HA ALA 134 - HD2 ARG 141 far 0 69 0 - 6.9-11.0 HA GLU 142 - HD2 ARG 140 far 0 85 0 - 7.3-11.0 HA SER 138 - HD3 ARG 140 far 0 47 0 - 7.5-9.2 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.6-11.9 HB THR 102 - HD3 ARG 144 far 0 68 0 - 7.9-21.2 HA ALA 134 - HD3 ARG 140 far 0 59 0 - 8.1-10.4 HA ALA 134 - HD3 ARG 141 far 0 71 0 - 8.5-11.6 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 8.7-11.0 HA SER 138 - HD3 ARG 144 far 0 33 0 - 8.7-17.2 HA ALA 134 - HD2 ARG 140 far 0 59 0 - 8.8-10.3 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 9.2-12.0 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 9.6-10.9 HA ALA 135 - HD2 ARG 140 far 0 61 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4824 from aliabs.peaks (1.82, 3.21, 43.40 ppm; 5.69 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.0-3.6 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.0-3.6 3.5=100 HB2 ARG 141 - HD2 ARG 140 far 14 91 15 - 5.9-9.8 HB2 MET 11 - HD2 ARG 55 far 4 84 5 - 6.3-26.4 HB2 ARG 141 - HD3 ARG 144 far 3 70 5 - 5.1-13.3 HG2 PRO 57 - HD2 ARG 55 far 3 57 5 - 5.3-11.7 HG2 PRO 57 - HD3 ARG 55 far 2 49 5 - 6.5-11.3 HB2 MET 11 - HD3 ARG 55 far 0 75 0 - 6.7-27.2 HB2 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.5-9.8 HD3 LYS 86 - HD3 ARG 144 far 0 45 0 - 8.5-19.2 Violated in 0 structures by 0.00 A. Peak 4825 from aliabs.peaks (1.89, 3.21, 43.40 ppm; 4.64 A): 5 out of 18 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.7-4.2 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-4.1 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 1.9-3.5 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 91 91 100 100 1.9-3.5 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.1-3.9 4.0=100 HB3 ARG 140 - HD3 ARG 144 poor 14 69 20 - 3.2-15.2 HB3 ARG 141 - HD2 ARG 140 far 14 91 15 - 5.0-9.2 HB2 ARG 144 - HD2 ARG 140 far 8 78 10 - 4.4-16.5 HB3 ARG 140 - HD3 ARG 141 far 0 100 0 - 5.6-8.9 HB3 ARG 141 - HD3 ARG 144 far 0 70 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 99 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 140 far 0 78 0 - 6.0-16.5 HB3 ARG 141 - HD3 ARG 140 far 0 91 0 - 6.4-8.7 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 6.6-13.4 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 81 0 - 7.8-15.8 HB3 GLN 111 - HD3 ARG 55 far 0 72 0 - 9.1-15.2 HB ILE 101 - HD3 ARG 144 far 0 57 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 4826 from aliabs.peaks (1.61, 3.21, 43.40 ppm; 3.93 A): 4 out of 20 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 140 far 9 91 10 - 4.0-15.7 HG3 ARG 144 - HD2 ARG 140 far 9 86 10 - 4.2-15.3 HG2 ARG 144 - HD3 ARG 141 far 5 100 5 - 4.5-13.7 HG2 ARG 141 - HD2 ARG 140 far 5 91 5 - 4.8-9.2 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 5.1-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 5.1-14.0 HG2 ARG 144 - HD3 ARG 140 far 0 91 0 - 5.3-15.1 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 70 0 - 5.5-15.5 HG3 ARG 144 - HD3 ARG 140 far 0 86 0 - 5.7-16.2 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 5.9-10.0 HG3 ARG 109 - HD2 ARG 140 far 0 52 0 - 7.3-12.1 HG3 ARG 109 - HD3 ARG 140 far 0 52 0 - 7.9-11.1 HB3 LEU 64 - HD2 ARG 55 far 0 61 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 53 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 36 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4827 from aliabs.peaks (1.68, 3.21, 43.40 ppm; 4.44 A): 4 out of 19 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HB2 ARG 145 - HD3 ARG 144 poor 15 60 25 - 3.5-7.7 HG3 ARG 141 - HD2 ARG 140 far 14 91 15 - 4.9-10.1 HG3 ARG 141 - HD3 ARG 144 far 3 70 5 - 4.1-14.4 HG2 ARG 140 - HD3 ARG 144 far 2 36 5 - 4.8-17.4 HG13 ILE 136 - HD3 ARG 140 far 0 78 0 - 6.0-8.1 HB2 PRO 57 - HD2 ARG 55 far 0 54 0 - 6.0-11.8 HG13 ILE 136 - HD2 ARG 140 far 0 78 0 - 6.1-9.1 HG2 ARG 140 - HD2 ARG 141 far 0 61 0 - 6.3-9.9 HG3 ARG 141 - HD3 ARG 140 far 0 91 0 - 6.4-10.3 HB2 PRO 57 - HD3 ARG 55 far 0 47 0 - 6.6-11.4 HG2 ARG 140 - HD3 ARG 141 far 0 63 0 - 6.6-10.1 HB2 ARG 145 - HD2 ARG 140 far 0 81 0 - 6.9-18.9 HB2 ARG 145 - HD3 ARG 140 far 0 81 0 - 6.9-19.9 HG LEU 26 - HD2 ARG 55 far 0 84 0 - 8.0-14.6 HG LEU 26 - HD3 ARG 55 far 0 75 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 4828 from aliabs.peaks (3.20, 3.21, 43.40 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 86 86 - 100 HD3 ARG 140 + HD3 ARG 140 OK 81 81 - 100 HD2 ARG 140 + HD2 ARG 140 OK 81 81 - 100 HD3 ARG 55 + HD3 ARG 55 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 61 61 - 100 Reference assignment not found: HD2 ARG 141 - HD3 ARG 141 Peak 4829 from aliabs.peaks (3.21, 3.21, 43.40 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 86 86 - 100 HD2 ARG 140 + HD2 ARG 140 OK 86 86 - 100 HD2 ARG 55 + HD2 ARG 55 OK 85 85 - 100 HD3 ARG 55 + HD3 ARG 55 OK 72 72 - 100 HD3 ARG 144 + HD3 ARG 144 OK 55 55 - 100 Peak 4832 from aliabs.peaks (4.25, 4.25, 56.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 142 + HA GLU 142 OK 100 100 - 100 HA ARG 141 + HA ARG 141 OK 80 80 - 100 Peak 4833 from aliabs.peaks (1.98, 4.25, 56.56 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-6.1 Violated in 9 structures by 0.01 A. Peak 4834 from aliabs.peaks (2.10, 4.25, 56.56 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.4-2.8 4846=89, 1.8/4833=64...(26) HB3 GLU 142 - HA ARG 141 far 0 86 0 - 6.4-6.6 Violated in 7 structures by 0.02 A. Peak 4835 from aliabs.peaks (2.32, 4.25, 56.56 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.1-3.3 4853=100, 1.8/4836=81...(23) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 4836 from aliabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.0-3.2 4860=64, 1.8/4835=64...(14) HG3 GLU 142 - HA ARG 141 far 0 86 0 - 5.0-6.6 Violated in 9 structures by 0.03 A. Peak 4839 from aliabs.peaks (4.25, 1.98, 29.77 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 138 - HB2 GLU 142 far 0 85 0 - 4.8-7.8 HA ARG 141 - HB2 GLU 142 far 0 97 0 - 5.5-6.1 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 8.7-11.5 Violated in 9 structures by 0.01 A. Peak 4840 from aliabs.peaks (1.98, 1.98, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HB2 GLU 142 OK 100 100 - 100 Peak 4841 from aliabs.peaks (2.10, 1.98, 29.77 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4842 from aliabs.peaks (2.32, 1.98, 29.77 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4843 from aliabs.peaks (2.27, 1.98, 29.77 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4846 from aliabs.peaks (4.25, 2.10, 29.77 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.4-2.8 3.0=100 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 6.2-7.0 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 6.4-6.6 HA SER 138 - HB3 GLU 142 far 0 85 0 - 6.5-8.8 HB THR 102 - HB3 LYS 61 far 0 51 0 - 8.9-16.5 HB THR 99 - HB3 LYS 61 far 0 47 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 4847 from aliabs.peaks (1.98, 2.10, 29.77 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 61 + HB3 LYS 61 OK 34 34 100 100 1.8-1.8 1.8=100 QE MET 11 - HB3 LYS 61 far 3 56 5 - 3.3-19.5 HB3 MET 11 - HB3 LYS 61 far 0 45 0 - 5.9-27.6 QE MET 113 - HB2 GLU 131 far 0 62 0 - 8.3-10.4 QE MET 59 - HB3 LYS 61 far 0 37 0 - 8.7-10.7 HB VAL 63 - HB3 LYS 61 far 0 44 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 4848 from aliabs.peaks (2.10, 2.10, 29.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 142 + HB3 GLU 142 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 80 80 - 100 HB3 LYS 61 + HB3 LYS 61 OK 56 56 - 100 Peak 4849 from aliabs.peaks (2.32, 2.10, 29.77 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 GLU 81 - HB2 GLU 131 far 0 45 0 - 6.7-10.4 HB2 PRO 98 - HB3 LYS 61 far 0 41 0 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 4850 from aliabs.peaks (2.27, 2.10, 29.77 ppm; 2.93 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.7-3.0 3.0=93, 1.8/4855=72...(21) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.4-2.8 2.9=100 HG3 GLN 62 - HB3 LYS 61 far 8 54 15 - 2.9-7.2 HG2 GLN 62 - HB3 LYS 61 far 0 55 0 - 4.1-5.9 HG3 GLU 81 - HB2 GLU 131 far 0 66 0 - 6.7-10.4 HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 7.6-8.8 HG3 GLU 120 - HB2 GLU 131 far 0 73 0 - 8.5-14.5 HG2 GLU 120 - HB2 GLU 131 far 0 81 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 4853 from aliabs.peaks (4.25, 2.32, 36.46 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.1-3.3 4.0=100 HA SER 138 - HG2 GLU 142 far 4 85 5 - 4.5-8.7 HA ARG 141 - HG2 GLU 142 far 0 97 0 - 5.9-6.9 HA ALA 135 - HG2 GLU 142 far 0 95 0 - 8.7-13.6 HA LYS 85 - HG2 GLU 142 far 0 87 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 4854 from aliabs.peaks (1.98, 2.32, 36.46 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4855 from aliabs.peaks (2.10, 2.32, 36.46 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4856 from aliabs.peaks (2.32, 2.32, 36.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HG2 GLU 142 OK 100 100 - 100 Peak 4857 from aliabs.peaks (2.27, 2.32, 36.46 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4860 from aliabs.peaks (4.25, 2.27, 36.46 ppm; 4.21 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.0-3.2 4.0=100 HA ARG 141 - HG3 GLU 142 poor 19 97 20 - 5.0-6.6 HA SER 138 - HG3 GLU 142 far 4 85 5 - 4.0-8.2 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.1-8.9 HB THR 99 - HG2 GLU 90 far 0 58 0 - 7.0-15.1 HA LYS 93 - HG2 GLU 90 far 0 44 0 - 7.6-9.3 HB THR 92 - HG2 GLU 90 far 0 76 0 - 8.6-10.1 HB THR 99 - HG3 GLU 90 far 0 33 0 - 8.7-15.9 HA LYS 93 - HG3 GLU 90 far 0 25 0 - 8.7-9.6 HA ALA 135 - HG3 GLU 142 far 0 95 0 - 8.8-12.8 HA LYS 85 - HG2 GLU 90 far 0 60 0 - 8.9-11.2 HB THR 92 - HG3 GLU 90 far 0 45 0 - 9.1-10.5 HA LYS 85 - HG3 GLU 90 far 0 34 0 - 9.1-11.3 HA LEU 95 - HG3 GLU 75 far 0 44 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 4861 from aliabs.peaks (1.98, 2.27, 36.46 ppm; 4.39 A): 6 out of 16 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 74 74 100 100 2.3-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 54 54 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 31 31 100 100 2.2-3.0 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 29 51 85 68 2.0-6.1 9495/9494=32...(12) HB3 ARG 124 + HG2 GLU 120 OK 28 66 70 61 2.9-6.6 9495/9494=28...(10) HB3 GLU 90 - HG3 GLU 75 far 5 54 10 - 4.8-6.9 QE MET 113 - HG2 GLU 120 far 0 50 0 - 5.7-10.9 HG3 GLU 122 - HG2 GLU 120 far 0 34 0 - 7.0-10.6 QE MET 113 - HG3 GLU 120 far 0 38 0 - 7.2-11.5 QE MET 113 - HG2 GLU 131 far 0 64 0 - 7.8-11.8 HG3 GLU 122 - HG3 GLU 120 far 0 25 0 - 8.0-10.2 HB3 GLU 75 - HG3 GLU 90 far 0 45 0 - 8.2-10.1 HB3 GLU 75 - HG2 GLU 90 far 0 75 0 - 8.2-11.4 HB3 GLU 75 - HG2 GLU 120 far 0 69 0 - 9.2-14.3 HB3 GLU 75 - HG3 GLU 120 far 0 54 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 4862 from aliabs.peaks (2.10, 2.27, 36.46 ppm; 3.18 A): 2 out of 15 assignments used, quality = 1.00: * HB3 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 GLU 131 + HG2 GLU 131 OK 82 82 100 100 2.4-2.8 2.9=100 HB VAL 73 - HG2 GLU 120 far 0 45 0 - 4.9-9.0 HB VAL 73 - HG3 GLU 75 far 0 48 0 - 5.7-6.5 HB VAL 73 - HG3 GLU 120 far 0 34 0 - 5.9-8.9 HG2 PRO 118 - HG2 GLU 120 far 0 65 0 - 6.8-10.4 HG2 PRO 118 - HG3 GLU 120 far 0 50 0 - 7.1-10.6 HG2 GLU 122 - HG2 GLU 120 far 0 70 0 - 7.6-11.1 HB2 PRO 129 - HG2 GLU 120 far 0 67 0 - 7.8-12.6 HB2 PRO 129 - HG3 GLU 120 far 0 51 0 - 7.8-13.3 HB2 PRO 129 - HG2 GLU 131 far 0 83 0 - 8.3-10.0 HG2 GLU 122 - HG3 GLU 120 far 0 55 0 - 8.3-10.9 HB2 GLU 131 - HG3 GLU 120 far 0 51 0 - 8.5-14.5 HB2 GLU 131 - HG2 GLU 120 far 0 66 0 - 9.1-13.3 HD2 ARG 49 - HG2 GLU 120 far 0 61 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 4863 from aliabs.peaks (2.32, 2.27, 36.46 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG2 GLU 131 far 0 46 0 - 7.2-11.8 HG3 GLU 81 - HG3 GLU 120 far 0 26 0 - 7.4-11.6 HG3 GLU 81 - HG3 GLU 75 far 0 38 0 - 8.2-11.4 HG3 GLU 81 - HG2 GLU 120 far 0 35 0 - 8.7-12.1 HG3 GLU 81 - HG3 GLU 90 far 0 21 0 - 9.1-12.8 HG3 GLU 81 - HG2 GLU 90 far 0 39 0 - 9.3-13.4 HE2 LYS 123 - HG3 GLU 120 far 0 31 0 - 9.3-11.7 HE2 LYS 123 - HG2 GLU 120 far 0 41 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 4864 from aliabs.peaks (2.27, 2.27, 36.46 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HG3 GLU 142 + HG3 GLU 142 OK 100 100 - 100 HG2 GLU 131 + HG2 GLU 131 OK 87 87 - 100 HG2 GLU 90 + HG2 GLU 90 OK 76 76 - 100 HG2 GLU 120 + HG2 GLU 120 OK 67 67 - 100 HG3 GLU 75 + HG3 GLU 75 OK 64 64 - 100 HG3 GLU 120 + HG3 GLU 120 OK 46 46 - 100 HG3 GLU 90 + HG3 GLU 90 OK 35 35 - 100 Peak 4867 from aliabs.peaks (3.92, 3.92, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA2 GLY 143 OK 100 100 - 100 Peak 4868 from aliabs.peaks (3.96, 3.92, 45.14 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 143 + HA2 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HA2 GLY 143 far 0 99 0 - 8.8-14.3 HB3 SER 103 - HA2 GLY 143 far 0 100 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 4871 from aliabs.peaks (3.92, 3.96, 45.14 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4872 from aliabs.peaks (3.96, 3.96, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA3 GLY 143 OK 100 100 - 100 Peak 4875 from aliabs.peaks (4.37, 4.37, 55.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HA ARG 144 OK 100 100 - 100 Peak 4876 from aliabs.peaks (1.87, 4.37, 55.57 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.4-3.0 3.0=75, 1.8/4877=57...(33) HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.9-13.0 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 7.7-11.6 Violated in 11 structures by 0.05 A. Peak 4877 from aliabs.peaks (1.73, 4.37, 55.57 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=97, 1.8/4876=75...(32) HG3 ARG 140 - HA ARG 144 far 0 97 0 - 5.6-13.6 Violated in 9 structures by 0.02 A. Peak 4878 from aliabs.peaks (1.60, 4.37, 55.57 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.1-4.0 3.0/4876=58, 4902=53...(46) HG3 ARG 144 + HA ARG 144 OK 93 93 100 100 2.4-3.9 3.0/4876=58, 3.0/4877=53...(46) HG2 ARG 141 - HA ARG 144 far 0 100 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 4879 from aliabs.peaks (1.62, 4.37, 55.57 ppm; 2.92 A): 2 out of 3 assignments used, quality = 0.99: * HG3 ARG 144 + HA ARG 144 OK 95 100 95 100 2.4-3.9 3.0/4876=50, 3.0/4877=46...(46) HG2 ARG 144 + HA ARG 144 OK 84 93 90 100 2.1-4.0 3.0/4876=50, 3.0/4877=46...(46) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 8.2-13.1 Violated in 2 structures by 0.01 A. Peak 4880 from aliabs.peaks (3.18, 4.37, 55.57 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HA ARG 144 OK 95 100 95 100 2.2-4.9 4.0/4876=61, 4.0/4877=57...(38) HD3 ARG 144 + HA ARG 144 OK 95 100 95 100 2.6-4.9 4.0/4876=61, 4.0/4877=57...(38) HD3 ARG 141 - HA ARG 144 far 0 78 0 - 7.4-13.6 HD2 ARG 141 - HA ARG 144 far 0 87 0 - 7.8-13.3 Violated in 5 structures by 0.02 A. Peak 4881 from aliabs.peaks (3.19, 4.37, 55.57 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HA ARG 144 OK 95 100 95 100 2.6-4.9 4.0/4876=61, 4.0/4877=57...(38) HD2 ARG 144 + HA ARG 144 OK 95 100 95 100 2.2-4.9 4.0/4876=61, 4.0/4877=57...(38) HD3 ARG 140 - HA ARG 144 far 3 65 5 - 4.2-15.9 HD2 ARG 140 - HA ARG 144 far 0 65 0 - 5.4-14.8 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 7.4-13.6 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 7.8-13.3 Violated in 5 structures by 0.02 A. Peak 4884 from aliabs.peaks (4.37, 1.87, 30.76 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 144 - HB3 ARG 141 far 0 57 0 - 7.7-11.6 Violated in 0 structures by 0.00 A. Peak 4885 from aliabs.peaks (1.87, 1.87, 30.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 144 + HB2 ARG 144 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 46 46 - 100 Peak 4886 from aliabs.peaks (1.73, 1.87, 30.76 ppm; 2.69 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB3 ARG 141 far 0 52 0 - 4.0-7.4 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 5.8-15.5 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.0-13.0 HD2 LYS 86 - HB3 ARG 141 far 0 27 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 4887 from aliabs.peaks (1.60, 1.87, 30.76 ppm; 4.13 A): 3 out of 7 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 56 56 100 100 2.2-3.0 2.8=100 HG3 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.6-13.2 HG2 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.0-13.0 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 7.4-13.9 HG3 ARG 109 - HB2 ARG 144 far 0 73 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 4888 from aliabs.peaks (1.62, 1.87, 30.76 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 2.2-3.0 2.8=100 HG3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.6-13.2 HG2 ARG 144 - HB3 ARG 141 far 0 48 0 - 6.0-13.0 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 7.4-13.9 Violated in 0 structures by 0.00 A. Peak 4889 from aliabs.peaks (3.18, 1.87, 30.76 ppm; 5.39 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.0 4.0=100 HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.7-4.2 3.5=100 HD3 ARG 144 - HB3 ARG 141 far 3 56 5 - 5.8-14.1 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4890 from aliabs.peaks (3.19, 1.87, 30.76 ppm; 5.50 A): 4 out of 12 assignments used, quality = 1.00: * HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.0 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 2.3-4.1 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.7-4.2 3.5=100 HD3 ARG 140 - HB2 ARG 144 poor 13 65 20 - 6.0-16.5 HD2 ARG 140 - HB2 ARG 144 far 10 65 15 - 4.4-16.5 HD2 ARG 140 - HB3 ARG 141 poor 6 30 20 - 5.0-9.2 HD3 ARG 144 - HB3 ARG 141 far 3 57 5 - 5.8-14.1 HD3 ARG 140 - HB3 ARG 141 far 0 30 0 - 6.4-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 6.6-13.4 HD2 ARG 144 - HB3 ARG 141 far 0 56 0 - 6.7-14.1 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 4893 from aliabs.peaks (4.37, 1.73, 30.76 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4894 from aliabs.peaks (1.87, 1.73, 30.76 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 140 - HB3 ARG 144 far 4 83 5 - 3.4-14.1 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 6.0-13.0 Violated in 0 structures by 0.00 A. Peak 4895 from aliabs.peaks (1.73, 1.73, 30.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 144 + HB3 ARG 144 OK 100 100 - 100 Peak 4896 from aliabs.peaks (1.60, 1.73, 30.76 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HB3 ARG 144 far 0 100 0 - 6.3-14.3 Violated in 0 structures by 0.00 A. Peak 4897 from aliabs.peaks (1.62, 1.73, 30.76 ppm; 3.16 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HB3 ARG 144 far 0 97 0 - 6.3-14.3 Violated in 0 structures by 0.00 A. Peak 4898 from aliabs.peaks (3.18, 1.73, 30.76 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.1 4.0=100 HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=100 HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 6.2-13.2 HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 6.8-13.9 Violated in 0 structures by 0.00 A. Peak 4899 from aliabs.peaks (3.19, 1.73, 30.76 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=100 HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-4.1 4.0=100 HD2 ARG 140 - HB3 ARG 144 far 7 65 10 - 3.5-15.8 HD3 ARG 140 - HB3 ARG 144 far 7 65 10 - 4.5-17.2 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 6.2-13.2 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 6.8-13.9 Violated in 0 structures by 0.00 A. Peak 4902 from aliabs.peaks (4.37, 1.60, 27.30 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.1-4.0 3.9=79, 4876/3.0=73...(46) HA ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.4-3.9 3.9=79, 4876/3.0=73...(46) HB THR 51 - HG3 ARG 49 poor 15 49 30 - 4.1-7.5 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 4903 from aliabs.peaks (1.87, 1.60, 27.30 ppm; 3.04 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB2 LYS 48 - HG3 ARG 49 poor 11 52 40 52 3.3-7.9 4.3/6458=16, 8191/6477=8...(14) HB3 LYS 48 - HG3 ARG 49 poor 11 52 40 51 3.5-8.1 4.3/6458=16, 8191/6477=6...(14) HB3 ARG 140 - HG2 ARG 144 far 0 83 0 - 4.6-13.7 HB3 ARG 140 - HG3 ARG 144 far 0 60 0 - 4.7-13.4 HB3 ARG 140 - HG2 ARG 141 far 0 81 0 - 4.7-6.8 HB3 ARG 141 - HG3 ARG 144 far 0 67 0 - 5.6-13.2 HB3 ARG 141 - HG2 ARG 144 far 0 90 0 - 6.0-13.0 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 7.4-13.9 Violated in 0 structures by 0.00 A. Peak 4904 from aliabs.peaks (1.73, 1.60, 27.30 ppm; 2.54 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 98 100 100 98 2.3-3.0 3.0=63, 4897/1.8=27...(39) HB3 ARG 144 + HG3 ARG 144 OK 79 81 100 98 2.2-3.0 3.0=63, 4896/1.8=26...(38) HB2 ARG 49 + HG3 ARG 49 OK 41 48 100 87 2.6-3.0 3.0=62, 3.0/1243=17...(11) HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 4.2-8.4 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-14.3 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 6.5-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 6.6-14.5 HD2 LYS 86 - HG3 ARG 144 far 0 42 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 4905 from aliabs.peaks (1.60, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HG2 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 47 47 - 100 Peak 4906 from aliabs.peaks (1.62, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HG2 ARG 141 OK 96 96 - 100 HG2 ARG 144 + HG2 ARG 144 OK 93 93 - 100 HG3 ARG 144 + HG3 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 53 53 - 100 Reference assignment not found: HG3 ARG 144 - HG2 ARG 144 Peak 4907 from aliabs.peaks (3.18, 1.60, 27.30 ppm; 3.33 A): 6 out of 13 assignments used, quality = 1.00: * HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 76 76 100 100 2.3-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 4.5-13.7 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 5.1-14.0 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.5-15.5 HG3 MET 46 - HG3 ARG 49 far 0 24 0 - 5.8-8.0 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-15.4 Violated in 0 structures by 0.00 A. Peak 4908 from aliabs.peaks (3.19, 1.60, 27.30 ppm; 3.34 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 93 93 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 144 far 7 65 10 - 4.0-15.7 HD2 ARG 140 - HG3 ARG 144 far 2 46 5 - 4.2-15.3 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 4.5-13.7 HD2 ARG 140 - HG2 ARG 141 far 0 64 0 - 4.8-9.2 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 65 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 46 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 31 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 64 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 29 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4911 from aliabs.peaks (4.37, 1.62, 27.30 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.9 3.9=79, 4876/3.0=73...(46) HA ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.1-4.0 3.9=79, 4876/3.0=73...(46) HB THR 51 - HG3 ARG 49 poor 19 64 30 - 4.1-7.5 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 4912 from aliabs.peaks (1.87, 1.62, 27.30 ppm; 2.98 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 2.2-3.0 2.8=100 HB2 LYS 48 - HG3 ARG 49 poor 13 67 40 50 3.3-7.9 4.3/1274=16, 8191/6477=9...(13) HB3 LYS 48 - HG3 ARG 49 poor 13 67 40 48 3.5-8.1 4.3/1274=16, 8191/6477=7...(13) HB3 ARG 140 - HG2 ARG 144 far 0 60 0 - 4.6-13.7 HB3 ARG 140 - HG3 ARG 144 far 0 83 0 - 4.7-13.4 HB3 ARG 140 - HG2 ARG 141 far 0 71 0 - 4.7-6.8 HB3 ARG 141 - HG3 ARG 144 far 0 90 0 - 5.6-13.2 HB3 ARG 141 - HG2 ARG 144 far 0 67 0 - 6.0-13.0 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 7.4-13.9 Violated in 0 structures by 0.00 A. Peak 4913 from aliabs.peaks (1.73, 1.62, 27.30 ppm; 2.50 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 98 100 100 98 2.2-3.0 3.0=61, 4896/1.8=25...(38) HB3 ARG 144 + HG2 ARG 144 OK 79 81 100 98 2.3-3.0 3.0=61, 4897/1.8=26...(38) HB2 ARG 49 + HG3 ARG 49 OK 53 62 100 86 2.6-3.0 3.0=59, 3.0/1243=18...(12) HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 4.2-8.4 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 6.3-14.3 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 6.5-15.3 HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 6.6-14.5 HD2 LYS 86 - HG3 ARG 144 far 0 60 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 4914 from aliabs.peaks (1.60, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 144 + HG3 ARG 144 OK 93 93 - 100 HG2 ARG 141 + HG2 ARG 141 OK 91 91 - 100 HG2 ARG 144 + HG2 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 61 61 - 100 Reference assignment not found: HG2 ARG 144 - HG3 ARG 144 Peak 4915 from aliabs.peaks (1.62, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 144 + HG3 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 87 87 - 100 HG2 ARG 144 + HG2 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 68 68 - 100 Peak 4916 from aliabs.peaks (3.18, 1.62, 27.30 ppm; 3.30 A): 6 out of 13 assignments used, quality = 1.00: * HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.3-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.3-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 4.5-13.7 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 5.1-14.0 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 91 0 - 5.5-15.5 HG3 MET 46 - HG3 ARG 49 far 0 32 0 - 5.8-8.0 HD2 ARG 144 - HG2 ARG 141 far 0 92 0 - 6.3-15.4 Violated in 0 structures by 0.00 A. Peak 4917 from aliabs.peaks (3.19, 1.62, 27.30 ppm; 3.31 A): 6 out of 20 assignments used, quality = 1.00: * HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 83 83 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 77 77 100 100 2.3-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 144 far 5 46 10 - 4.0-15.7 HD2 ARG 140 - HG3 ARG 144 far 0 65 0 - 4.2-15.3 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 4.5-13.7 HD2 ARG 140 - HG2 ARG 141 far 0 55 0 - 4.8-9.2 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 5.1-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 5.1-14.0 HD3 ARG 140 - HG2 ARG 144 far 0 46 0 - 5.3-15.1 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 5.3-14.0 HD3 ARG 144 - HG2 ARG 141 far 0 92 0 - 5.5-15.5 HD3 ARG 140 - HG3 ARG 144 far 0 65 0 - 5.7-16.2 HG3 MET 46 - HG3 ARG 49 far 0 41 0 - 5.8-8.0 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 5.9-10.0 HD2 ARG 144 - HG2 ARG 141 far 0 91 0 - 6.3-15.4 HB3 TYR 117 - HG3 ARG 49 far 0 39 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4920 from aliabs.peaks (4.37, 3.18, 43.40 ppm; 5.95 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-4.9 5.2=100 HA ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.6-4.9 5.2=100 HA ILE 56 - HD2 ARG 55 poor 15 33 45 - 3.6-7.9 HA ILE 56 - HD3 ARG 55 poor 13 43 60 52 4.3-7.8 ~10610=35, ~11613=24 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 7.8-13.3 HB THR 51 - HD3 ARG 55 far 0 68 0 - 9.7-17.4 HB THR 51 - HD2 ARG 55 far 0 52 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4921 from aliabs.peaks (1.87, 3.18, 43.40 ppm; 4.18 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.1-4.0 4.0=100 HB2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.1-3.9 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 2.3-4.1 3.5=100 HB3 ARG 140 - HD3 ARG 144 poor 16 80 20 - 3.2-15.2 HB3 ARG 140 - HD2 ARG 144 far 4 83 5 - 4.6-15.0 HB3 ARG 141 - HD3 ARG 144 far 0 87 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 47 0 - 5.9-8.8 HB3 ARG 141 - HD2 ARG 144 far 0 90 0 - 6.7-14.1 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 31 0 - 7.8-15.8 HB3 GLN 111 - HD3 ARG 55 far 0 42 0 - 9.1-15.2 Violated in 0 structures by 0.00 A. Peak 4922 from aliabs.peaks (1.73, 3.18, 43.40 ppm; 3.98 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-4.1 4.0=100 HB3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.0-4.2 4.0=100 HG3 ARG 140 - HD3 ARG 144 far 5 95 5 - 4.9-16.2 HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 5.4-10.3 HB ILE 58 - HD2 ARG 55 far 0 56 0 - 5.6-12.4 HG3 ARG 140 - HD2 ARG 144 far 0 97 0 - 6.6-15.8 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-13.9 HB ILE 58 - HD3 ARG 55 far 0 72 0 - 6.8-11.6 HD2 LYS 86 - HD2 ARG 144 far 0 60 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 4923 from aliabs.peaks (1.60, 3.18, 43.40 ppm; 4.16 A): 5 out of 12 assignments used, quality = 1.00: * HG2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 65 65 100 100 2.2-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 5.1-14.0 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 98 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 100 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 31 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 42 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 70 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4924 from aliabs.peaks (1.62, 3.18, 43.40 ppm; 3.94 A): 5 out of 11 assignments used, quality = 1.00: * HG3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.2-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 5.1-14.0 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 95 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 97 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 50 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 65 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 4925 from aliabs.peaks (3.18, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 65 65 - 100 HD2 ARG 141 + HD2 ARG 141 OK 50 50 - 100 HD2 ARG 55 + HD2 ARG 55 OK 44 44 - 100 Peak 4926 from aliabs.peaks (3.19, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 69 69 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 HD2 ARG 55 + HD2 ARG 55 OK 50 50 - 100 Reference assignment not found: HD3 ARG 144 - HD2 ARG 144 Peak 4929 from aliabs.peaks (4.37, 3.19, 43.40 ppm; 6.04 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.6-4.9 5.2=100 HA ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-4.9 5.2=100 HA ILE 56 - HD3 ARG 55 poor 19 52 70 53 4.3-7.8 ~10610=36, ~11613=25 HA ILE 56 - HD2 ARG 55 poor 12 43 50 53 3.6-7.9 ~10610=36, ~11613=25 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 7.4-13.6 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 7.8-13.3 HB THR 51 - HD3 ARG 55 far 0 79 0 - 9.7-17.4 HB THR 51 - HD2 ARG 55 far 0 68 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4930 from aliabs.peaks (1.87, 3.19, 43.40 ppm; 4.37 A): 4 out of 14 assignments used, quality = 1.00: * HB2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.1-4.0 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 2.3-4.1 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.7-4.2 3.5=100 HB3 ARG 140 - HD3 ARG 144 poor 17 83 20 - 3.2-15.2 HB3 ARG 140 - HD2 ARG 144 far 4 80 5 - 4.6-15.0 HB3 ARG 140 - HD3 ARG 141 far 0 51 0 - 5.6-8.9 HB3 ARG 141 - HD3 ARG 144 far 0 90 0 - 5.8-14.1 HB3 ARG 140 - HD2 ARG 141 far 0 63 0 - 5.9-8.8 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.6-13.4 HB3 ARG 141 - HD2 ARG 144 far 0 87 0 - 6.7-14.1 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.3-13.8 HB3 GLN 111 - HD2 ARG 55 far 0 42 0 - 7.8-15.8 HB3 GLN 111 - HD3 ARG 55 far 0 50 0 - 9.1-15.2 Violated in 0 structures by 0.00 A. Peak 4931 from aliabs.peaks (1.73, 3.19, 43.40 ppm; 4.11 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=100 HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-4.1 4.0=100 HG3 ARG 140 - HD3 ARG 144 far 5 97 5 - 4.9-16.2 HG3 ARG 140 - HD2 ARG 141 far 0 78 0 - 5.4-10.3 HB ILE 58 - HD2 ARG 55 far 0 72 0 - 5.6-12.4 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.2-13.2 HG3 ARG 140 - HD2 ARG 144 far 0 95 0 - 6.6-15.8 HG3 ARG 140 - HD3 ARG 141 far 0 64 0 - 6.6-10.1 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-13.9 HB ILE 58 - HD3 ARG 55 far 0 83 0 - 6.8-11.6 HD2 LYS 86 - HD2 ARG 144 far 0 57 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 4932 from aliabs.peaks (1.60, 3.19, 43.40 ppm; 4.27 A): 6 out of 15 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 83 83 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 141 far 4 84 5 - 5.1-14.0 HG2 ARG 144 - HD3 ARG 141 far 3 70 5 - 4.5-13.7 HG3 ARG 144 - HD3 ARG 141 far 3 60 5 - 5.1-13.8 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 100 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 98 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 42 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 8.7-13.9 HG3 ARG 109 - HD3 ARG 144 far 0 73 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4933 from aliabs.peaks (1.62, 3.19, 43.40 ppm; 4.03 A): 6 out of 14 assignments used, quality = 1.00: * HG3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 78 78 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.3-3.0 3.0=100 HG2 ARG 144 - HD3 ARG 141 far 3 60 5 - 4.5-13.7 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.1-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 5.1-14.0 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 5.3-14.0 HG2 ARG 141 - HD3 ARG 144 far 0 97 0 - 5.5-15.5 HG2 ARG 141 - HD2 ARG 144 far 0 95 0 - 6.3-15.4 HB3 LEU 64 - HD2 ARG 55 far 0 65 0 - 8.0-13.8 HB3 LEU 64 - HD3 ARG 55 far 0 76 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 4934 from aliabs.peaks (3.18, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 76 76 - 100 HD2 ARG 141 + HD2 ARG 141 OK 67 67 - 100 HD2 ARG 55 + HD2 ARG 55 OK 58 58 - 100 HD3 ARG 141 + HD3 ARG 141 OK 47 47 - 100 Reference assignment not found: HD2 ARG 144 - HD3 ARG 144 Peak 4935 from aliabs.peaks (3.19, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 81 81 - 100 HD2 ARG 141 + HD2 ARG 141 OK 75 75 - 100 HD2 ARG 55 + HD2 ARG 55 OK 65 65 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4938 from aliabs.peaks (4.13, 4.13, 57.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + HA ARG 145 OK 100 100 - 100 Peak 4939 from aliabs.peaks (1.67, 4.13, 57.32 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.4-3.0 3.0=84, 1.8/4940=70...(19) HG3 ARG 141 - HA ARG 145 far 0 93 0 - 5.2-13.9 HG2 ARG 140 - HA ARG 145 far 0 93 0 - 9.1-16.6 Violated in 11 structures by 0.04 A. Peak 4940 from aliabs.peaks (1.79, 4.13, 57.32 ppm; 2.72 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ARG 145 + HA ARG 145 OK 99 100 100 99 2.3-2.8 3.0=73, 1.8/4939=61...(18) Violated in 6 structures by 0.03 A. Peak 4941 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.1 2.9/4940=63, 2.9/4939=60...(19) HG3 ARG 145 + HA ARG 145 OK 80 100 80 100 2.1-4.2 2.9/4940=63, 2.9/4939=60...(19) Violated in 12 structures by 0.04 A. Peak 4942 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.1 2.9/4940=63, 2.9/4939=60...(19) * HG3 ARG 145 + HA ARG 145 OK 80 100 80 100 2.1-4.2 2.9/4940=63, 2.9/4939=60...(19) Violated in 12 structures by 0.04 A. Peak 4943 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 0.98: * HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 2.3-5.0 3.4/4940=74, 3.4/4939=72...(18) HD3 ARG 145 + HA ARG 145 OK 80 100 80 100 2.4-5.1 3.4/4940=74, 3.4/4939=72...(18) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 6.9-18.0 Violated in 3 structures by 0.04 A. Peak 4944 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 0.98: HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 2.3-5.0 3.4/4940=74, 3.4/4939=72...(18) * HD3 ARG 145 + HA ARG 145 OK 80 100 80 100 2.4-5.1 3.4/4940=74, 3.4/4939=72...(18) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 6.9-18.0 Violated in 3 structures by 0.04 A. Peak 4946 from aliabs.peaks (4.13, 1.67, 31.16 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4947 from aliabs.peaks (1.67, 1.67, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 145 + HB2 ARG 145 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 56 56 - 100 Peak 4948 from aliabs.peaks (1.79, 1.67, 31.16 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 - HB VAL 71 far 3 54 5 - 3.2-5.7 HB3 LEU 72 - HB VAL 71 far 0 45 0 - 4.0-4.4 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 8.5-11.1 HG LEU 39 - HB VAL 71 far 0 42 0 - 9.0-10.6 HD3 LYS 34 - HB VAL 71 far 0 53 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 4949 from aliabs.peaks (1.57, 1.67, 31.16 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 76 - HB VAL 71 far 0 38 0 - 8.0-10.5 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 9.1-10.0 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4950 from aliabs.peaks (1.57, 1.67, 31.16 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 76 - HB VAL 71 far 0 38 0 - 8.0-10.5 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 9.1-10.0 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4951 from aliabs.peaks (3.12, 1.67, 31.16 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 5.8-19.7 HA ALA 105 - HB2 ARG 145 far 0 97 0 - 9.9-24.8 HD2 ARG 109 - HB2 ARG 145 far 0 100 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4952 from aliabs.peaks (3.12, 1.67, 31.16 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 5.8-19.7 HA ALA 105 - HB2 ARG 145 far 0 96 0 - 9.9-24.8 HD2 ARG 109 - HB2 ARG 145 far 0 100 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4954 from aliabs.peaks (4.13, 1.79, 31.16 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-2.8 3.0=100 HB THR 110 - HB3 ARG 145 far 0 85 0 - 9.4-25.5 Violated in 0 structures by 0.00 A. Peak 4955 from aliabs.peaks (1.67, 1.79, 31.16 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 141 - HB3 ARG 145 far 0 93 0 - 7.0-16.0 HG2 ARG 140 - HB3 ARG 145 far 0 93 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 4956 from aliabs.peaks (1.79, 1.79, 31.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 145 + HB3 ARG 145 OK 100 100 - 100 Peak 4957 from aliabs.peaks (1.57, 1.79, 31.16 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 109 - HB3 ARG 145 far 0 96 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4958 from aliabs.peaks (1.57, 1.79, 31.16 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 109 - HB3 ARG 145 far 0 96 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4959 from aliabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 5.3-20.0 HD2 ARG 109 - HB3 ARG 145 far 0 100 0 - 9.3-24.4 HA ALA 105 - HB3 ARG 145 far 0 97 0 - 9.9-25.0 Violated in 0 structures by 0.00 A. Peak 4960 from aliabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 5.3-20.0 HD2 ARG 109 - HB3 ARG 145 far 0 100 0 - 9.3-24.4 HA ALA 105 - HB3 ARG 145 far 0 96 0 - 9.9-25.0 Violated in 0 structures by 0.00 A. Peak 4962 from aliabs.peaks (4.13, 1.57, 27.07 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.1 4.0=94, 4940/2.9=81...(19) HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=94, 4940/2.9=81...(19) HB THR 110 - HG3 ARG 109 far 3 63 5 - 4.7-7.8 HB THR 110 - HG2 ARG 109 far 0 78 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 4963 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 4 out of 12 assignments used, quality = 1.00: HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HG2 ARG 109 OK 49 96 55 93 2.2-5.1 ~9669=20, ~9668=19...(20) HG13 ILE 136 + HG3 ARG 109 OK 46 82 60 93 2.5-4.9 ~9669=20, 3082/1.8=19...(19) HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.6-10.6 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 6.6-9.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 7.2-16.6 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.2-16.6 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.9-11.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.4 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 9.0-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 4964 from aliabs.peaks (1.79, 1.57, 27.07 ppm; 3.35 A): 2 out of 7 assignments used, quality = 1.00: HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB ILE 83 - HG3 ARG 109 far 0 59 0 - 4.3-7.2 HB ILE 83 - HG2 ARG 109 far 0 74 0 - 4.3-5.9 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 7.2-11.3 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 7.2-12.4 HB3 ARG 145 - HG3 ARG 109 far 0 82 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4965 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4966 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Reference assignment not found: HG3 ARG 145 - HG2 ARG 145 Peak 4967 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 16 assignments used, quality = 1.00: * HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 91 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 80 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 76 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 3 69 5 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 67 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 84 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4968 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 16 assignments used, quality = 1.00: * HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 4 90 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 80 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 74 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 4 70 5 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 69 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 86 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4970 from aliabs.peaks (4.13, 1.57, 27.07 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.1 4.0=94, 4940/2.9=81...(19) * HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=94, 4940/2.9=81...(19) HB THR 110 - HG3 ARG 109 far 3 63 5 - 4.7-7.8 HB THR 110 - HG2 ARG 109 far 0 78 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 4971 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 4 out of 12 assignments used, quality = 1.00: * HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HG2 ARG 109 OK 49 96 55 93 2.2-5.1 ~9669=20, ~9668=19...(20) HG13 ILE 136 + HG3 ARG 109 OK 46 82 60 93 2.5-4.9 ~9669=20, 3082/1.8=19...(19) HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.6-10.6 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 6.6-9.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 7.2-16.6 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.2-16.6 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.9-11.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.4 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 9.0-19.9 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 4972 from aliabs.peaks (1.79, 1.57, 27.07 ppm; 3.35 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB ILE 83 - HG3 ARG 109 far 0 59 0 - 4.3-7.2 HB ILE 83 - HG2 ARG 109 far 0 74 0 - 4.3-5.9 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 7.2-11.3 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 7.2-12.4 HB3 ARG 145 - HG3 ARG 109 far 0 82 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 4973 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Reference assignment not found: HG2 ARG 145 - HG3 ARG 145 Peak 4974 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 * HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4975 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 16 assignments used, quality = 1.00: HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 5 91 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 80 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 76 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 3 69 5 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 67 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 84 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4976 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 6 out of 16 assignments used, quality = 1.00: HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.2-3.0 3.0=100 HA ALA 105 - HG2 ARG 109 far 4 90 5 - 4.1-8.4 HB3 PHE 106 - HG3 ARG 109 far 4 80 5 - 4.6-8.7 HA ALA 105 - HG3 ARG 109 far 4 74 5 - 4.7-8.7 HA VAL 80 - HG3 ARG 109 far 4 70 5 - 5.3-9.1 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 5.5-8.5 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 5.5-8.9 HA LEU 79 - HG2 ARG 109 far 0 69 0 - 5.7-8.2 HA VAL 80 - HG2 ARG 109 far 0 86 0 - 5.9-8.0 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 7.9-20.9 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 7.9-20.7 Violated in 0 structures by 0.00 A. Peak 4978 from aliabs.peaks (4.13, 3.12, 43.40 ppm; 5.40 A): 3 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-5.0 5.3=100 HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-5.1 5.3=100 HB THR 110 + HD2 ARG 109 OK 41 82 55 91 4.6-7.5 3.0/11127=79, ~9279=24...(6) HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.7-26.9 Violated in 0 structures by 0.00 A. Peak 4979 from aliabs.peaks (1.67, 3.12, 43.40 ppm; 4.00 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 99 99 100 100 1.8-3.4 2.3/10335=52, ~9668=49...(19) HG2 ARG 140 - HD2 ARG 109 far 9 91 10 - 4.7-10.5 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 7.4-11.8 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 8.6-20.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 9.1-18.0 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.3-18.0 HB2 ARG 145 - HD2 ARG 109 far 0 99 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4980 from aliabs.peaks (1.79, 3.12, 43.40 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB ILE 83 - HD2 ARG 109 far 0 78 0 - 5.2-7.5 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 8.0-14.2 HB2 MET 11 - HD2 ARG 145 far 0 71 0 - 8.7-48.0 HB3 ARG 145 - HD2 ARG 109 far 0 99 0 - 9.3-24.4 Violated in 0 structures by 0.00 A. Peak 4981 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: * HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 61 0 - 4.8-7.2 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4982 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 61 0 - 4.8-7.2 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4983 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 99 99 - 100 Peak 4984 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 99 99 - 100 Reference assignment not found: HD3 ARG 145 - HD2 ARG 145 Peak 4986 from aliabs.peaks (4.13, 3.12, 43.40 ppm; 5.40 A): 3 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-5.1 5.3=100 HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-5.0 5.3=100 HB THR 110 + HD2 ARG 109 OK 41 82 55 91 4.6-7.5 3.0/11127=78, ~9279=24...(6) HB THR 110 - HD3 ARG 145 far 0 85 0 - 9.7-26.9 Violated in 0 structures by 0.00 A. Peak 4987 from aliabs.peaks (1.67, 3.12, 43.40 ppm; 4.00 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 98 99 100 100 1.8-3.4 2.3/10335=52, ~9668=49...(19) HG2 ARG 140 - HD2 ARG 109 far 9 90 10 - 4.7-10.5 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 7.4-11.8 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 8.6-20.2 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 9.1-18.0 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.3-18.0 HB2 ARG 145 - HD2 ARG 109 far 0 99 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 4988 from aliabs.peaks (1.79, 3.12, 43.40 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB ILE 83 - HD2 ARG 109 far 0 77 0 - 5.2-7.5 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 8.0-14.2 HB2 MET 11 - HD2 ARG 145 far 0 71 0 - 8.7-48.0 HB3 ARG 145 - HD2 ARG 109 far 0 99 0 - 9.3-24.4 Violated in 0 structures by 0.00 A. Peak 4989 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: * HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 60 0 - 4.8-7.2 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4990 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 9 assignments used, quality = 1.00: HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 60 0 - 4.8-7.2 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 5.8-10.4 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 4991 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 98 98 - 100 Reference assignment not found: HD2 ARG 145 - HD3 ARG 145 Peak 4992 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 98 98 - 100 Peak 5504 from aliabs.peaks (6.87, 6.87, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 14 + HD2 HIS 14 OK 100 100 - 100 Peak 5529 from aliabs.peaks (7.29, 7.29, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 5533 from aliabs.peaks (6.72, 7.00, 124.28 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5534 from aliabs.peaks (7.29, 7.00, 124.28 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5535 from aliabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 5540 from aliabs.peaks (6.94, 6.94, 131.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QD PHE 23 OK 100 100 - 100 Peak 5541 from aliabs.peaks (6.61, 6.94, 131.34 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QD PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5542 from aliabs.peaks (6.87, 6.94, 131.34 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 23 + QD PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 HD2 HIS 14 - QD PHE 23 far 5 100 5 - 3.9-18.9 Violated in 0 structures by 0.00 A. Peak 5543 from aliabs.peaks (6.94, 6.61, 130.37 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QE PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5544 from aliabs.peaks (6.61, 6.61, 130.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QE PHE 23 OK 100 100 - 100 Peak 5545 from aliabs.peaks (6.87, 6.61, 130.37 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 23 + QE PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 14 - QE PHE 23 far 10 100 10 - 5.3-19.8 Violated in 0 structures by 0.00 A. Peak 5548 from aliabs.peaks (6.87, 6.87, 129.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 23 + HZ PHE 23 OK 100 100 - 100 Peak 5555 from aliabs.peaks (6.68, 6.68, 118.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE TYR 27 + QE TYR 27 OK 99 99 - 100 Peak 5559 from aliabs.peaks (6.97, 6.97, 130.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 38 + QD PHE 38 OK 100 100 - 100 Peak 5560 from aliabs.peaks (6.29, 6.97, 130.78 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + QD PHE 38 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5561 from aliabs.peaks (6.23, 6.97, 130.78 ppm; 5.99 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 38 + QD PHE 38 OK 100 100 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 71 99 100 72 2.0-4.5 5564/2.2=35, ~5676=20...(7) Violated in 0 structures by 0.00 A. Peak 5562 from aliabs.peaks (6.97, 6.29, 131.11 ppm; 6.27 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 38 + QE PHE 38 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 + QE PHE 38 OK 85 97 90 97 5.6-7.6 8163/4767=51...(9) Violated in 0 structures by 0.00 A. Peak 5563 from aliabs.peaks (6.29, 6.29, 131.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + QE PHE 38 OK 100 100 - 100 Peak 5571 from aliabs.peaks (7.34, 7.34, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 5575 from aliabs.peaks (6.99, 6.99, 129.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 43 + QE PHE 43 OK 100 100 - 100 Peak 5579 from aliabs.peaks (6.71, 6.71, 128.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 5583 from aliabs.peaks (7.22, 7.22, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + QD PHE 45 OK 100 100 - 100 Peak 5584 from aliabs.peaks (7.11, 7.22, 132.28 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 45 + QD PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 far 0 68 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 5586 from aliabs.peaks (7.22, 7.11, 130.50 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + QE PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5587 from aliabs.peaks (7.11, 7.11, 130.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 45 + QE PHE 45 OK 100 100 - 100 Peak 5588 from aliabs.peaks (7.01, 7.11, 130.50 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + QE PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 81 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 5591 from aliabs.peaks (7.01, 7.01, 128.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 Peak 5595 from aliabs.peaks (6.83, 6.83, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 5596 from aliabs.peaks (7.06, 6.83, 131.00 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 70 + QD PHE 67 OK 33 73 65 68 4.0-6.3 2.6/11542=25...(7) Violated in 0 structures by 0.00 A. Peak 5597 from aliabs.peaks (7.01, 6.83, 131.00 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 - QD PHE 67 poor 11 63 70 25 7.1-8.0 11221/10941=13, 5601=7 HE21 GLN 25 - QD PHE 67 far 5 93 5 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 5598 from aliabs.peaks (6.83, 7.06, 131.03 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5599 from aliabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 5600 from aliabs.peaks (7.01, 7.06, 131.03 ppm; 5.40 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 67 far 0 63 0 - 8.8-9.8 HE21 GLN 25 - QE PHE 67 far 0 93 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 5603 from aliabs.peaks (7.01, 7.01, 129.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 Peak 5611 from aliabs.peaks (4.19, 7.48, 128.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 5612 from aliabs.peaks (3.31, 7.48, 128.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.7 3.9=100 HD3 ARG 109 + HD1 TRP 88 OK 83 97 85 100 4.7-8.3 10009/4701=78...(13) Violated in 0 structures by 0.00 A. Peak 5613 from aliabs.peaks (3.07, 7.48, 128.32 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.6 3.9=100 HE2 LYS 86 + HD1 TRP 88 OK 43 98 95 46 6.3-7.8 6.3/4747=28...(3) HE3 LYS 86 + HD1 TRP 88 OK 28 97 75 39 7.0-8.3 6.3/4747=28, 4.9/11461=14 Violated in 0 structures by 0.00 A. Peak 5614 from aliabs.peaks (7.48, 7.48, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 5631 from aliabs.peaks (6.53, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5632 from aliabs.peaks (6.83, 6.83, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HZ2 TRP 88 OK 100 100 - 100 Peak 5633 from aliabs.peaks (6.43, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5636 from aliabs.peaks (6.53, 6.43, 122.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5637 from aliabs.peaks (6.83, 6.43, 122.14 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 H LYS 76 - HH2 TRP 88 far 0 85 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 5638 from aliabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 5639 from aliabs.peaks (3.95, 7.13, 131.28 ppm; 4.83 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 100 100 100 100 2.7-3.3 3.7=100 HB3 SER 103 + QD PHE 106 OK 99 99 100 100 3.0-5.0 10145/2.5=82...(16) HA3 GLY 143 - QD PHE 106 far 0 99 0 - 6.1-12.0 HA LYS 86 - QD PHE 106 far 0 99 0 - 8.1-10.7 HA ALA 60 - QD PHE 106 far 0 100 0 - 9.4-14.4 HA TYR 112 - QD PHE 106 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 5640 from aliabs.peaks (2.95, 7.13, 131.28 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + QD PHE 106 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5641 from aliabs.peaks (3.12, 7.13, 131.28 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 106 + QD PHE 106 OK 100 100 100 100 2.3-2.6 2.5=100 HD2 ARG 109 - QD PHE 106 poor 16 97 35 46 3.7-7.1 3.0/10520=25...(3) HD3 ARG 145 - QD PHE 106 far 5 99 5 - 5.0-19.4 HD2 ARG 145 - QD PHE 106 far 0 99 0 - 6.0-19.5 HA ALA 105 - QD PHE 106 far 0 87 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 5642 from aliabs.peaks (7.13, 7.13, 131.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + QD PHE 106 OK 100 100 - 100 Peak 5643 from aliabs.peaks (7.29, 7.13, 131.28 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QD PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5645 from aliabs.peaks (7.13, 7.29, 131.26 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 106 + QE PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 106 + QE PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5646 from aliabs.peaks (7.29, 7.29, 131.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QE PHE 106 OK 100 100 - 100 Peak 5648 from aliabs.peaks (7.13, 7.13, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HZ PHE 106 + HZ PHE 106 OK 100 100 - 100 Reference assignment not found: QD PHE 106 - HZ PHE 106 Peak 5649 from aliabs.peaks (7.29, 7.13, 129.68 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + HZ PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5650 from aliabs.peaks (7.13, 7.13, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 106 + HZ PHE 106 OK 100 100 - 100 Peak 5654 from aliabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 5656 from aliabs.peaks (6.93, 6.77, 118.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QE TYR 112 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5657 from aliabs.peaks (6.77, 6.77, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 112 + QE TYR 112 OK 100 100 - 100 Peak 5661 from aliabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 5662 from aliabs.peaks (7.18, 7.31, 132.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5663 from aliabs.peaks (7.31, 7.18, 118.41 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 67 - QE TYR 115 far 0 100 0 - 8.0-9.8 QE PHE 106 - QE TYR 115 far 0 73 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 5664 from aliabs.peaks (7.18, 7.18, 118.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 5670 from aliabs.peaks (7.14, 6.56, 118.44 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 117 + QE TYR 117 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 lone 8 68 70 16 6.8-9.7 3918/4.5=7, 4760/5.6=5 QD PHE 106 - QE TYR 117 far 0 96 0 - 9.5-14.0 HZ PHE 106 - QE TYR 117 far 0 98 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 5671 from aliabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 5675 from aliabs.peaks (6.33, 6.33, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 5676 from aliabs.peaks (6.24, 6.33, 132.38 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 38 + QD TYR 119 OK 99 99 100 100 2.4-6.1 9400/11087=100...(11) Violated in 0 structures by 0.00 A. Peak 5677 from aliabs.peaks (6.33, 6.24, 117.38 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5678 from aliabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 8002 from aliabs.peaks (2.38, 3.64, 50.34 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.97: HG3 MET 11 + HD3 PRO 12 OK 97 97 100 100 4.7-5.1 16/51=93, 8018=90...(28) HB2 GLN 47 - HD3 PRO 12 far 0 71 0 - 8.6-35.3 HG3 GLN 25 - HD3 PRO 12 far 0 87 0 - 9.0-22.3 HG2 GLN 25 - HD3 PRO 12 far 0 97 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 8005 from aliabs.peaks (1.94, 4.53, 53.36 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.86: HB2 LYS 61 + HA ASP 13 OK 81 96 85 100 2.7-22.4 8005=93, 1.8/8006=69...(13) HG2 PRO 12 + HA ASP 13 OK 24 100 25 95 3.8-7.0 3.8/10602=32, ~6004=31...(14) HG3 PRO 12 - HA ASP 13 far 12 78 15 - 3.8-6.7 HB3 MET 11 - HA ASP 13 far 4 85 5 - 4.6-7.7 HB3 PRO 98 - HA ASP 13 far 0 99 0 - 8.6-27.9 HB3 PRO 52 - HA ASP 13 far 0 99 0 - 8.9-27.1 Violated in 4 structures by 0.03 A. Peak 8006 from aliabs.peaks (2.07, 4.53, 53.36 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.67: HB3 LYS 61 + HA ASP 13 OK 67 96 70 99 2.1-23.0 1.8/8005=82, 8006=59...(13) HB3 GLN 62 - HA ASP 13 far 0 97 0 - 6.0-20.9 HG3 PRO 98 - HA ASP 13 far 0 92 0 - 7.2-25.4 HG2 PRO 98 - HA ASP 13 far 0 65 0 - 7.7-25.8 HB2 PRO 52 - HA ASP 13 far 0 87 0 - 9.6-28.5 Violated in 13 structures by 1.43 A. Peak 8007 from aliabs.peaks (1.99, 2.50, 40.83 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.74: QE MET 11 + HB2 ASP 13 OK 74 99 75 99 2.2-8.6 9763/1.8=95...(4) HB3 MET 11 - HB2 ASP 13 lone 0 68 45 1 4.6-8.8 QE MET 59 - HB2 ASP 13 far 0 85 0 - 7.1-20.1 HB VAL 63 - HB2 ASP 13 far 0 92 0 - 8.2-15.4 HB ILE 56 - HB2 ASP 13 far 0 100 0 - 9.4-16.6 Violated in 10 structures by 0.66 A. Peak 8008 from aliabs.peaks (1.59, 2.50, 40.83 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.73: HD2 LYS 61 + HB2 ASP 13 OK 57 99 60 95 3.4-25.4 3.6/8007=43, 9773/3.0=33...(13) HD3 LYS 61 + HB2 ASP 13 OK 38 99 40 95 3.7-24.2 3.6/8007=43, 9773/3.0=37...(13) Violated in 12 structures by 1.23 A. Peak 8009 from aliabs.peaks (3.64, 1.82, 32.13 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 12 + HB2 MET 11 OK 100 100 100 100 3.4-4.7 51/3.0=89, 4.8=79...(28) HA2 GLY 31 - HB2 LYS 24 far 0 35 0 - 10.0-12.9 Violated in 3 structures by 0.03 A. Peak 8010 from aliabs.peaks (3.59, 1.82, 32.13 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 12 + HB2 MET 11 OK 100 100 100 100 2.0-3.9 48/3.0=84, 8012/1.8=82...(26) HA LYS 61 - HB2 MET 11 far 0 87 0 - 7.0-24.0 HA2 GLY 31 - HB2 LYS 24 far 0 48 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 8011 from aliabs.peaks (3.64, 1.96, 32.13 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 12 + HB3 MET 11 OK 100 100 100 100 4.4-5.1 51/3.0=91, 1.8/8012=87...(26) HA THR 92 - HB3 PRO 98 far 0 47 0 - 8.2-10.5 HA2 GLY 31 - HB2 LYS 34 far 0 42 0 - 9.0-10.4 Violated in 17 structures by 0.37 A. Peak 8012 from aliabs.peaks (3.59, 1.96, 32.13 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 12 + HB3 MET 11 OK 99 99 100 100 3.4-4.4 48/3.0=85, 4.8=79...(25) HA LYS 61 - HB3 PRO 98 far 0 67 0 - 5.9-12.3 HA LYS 61 - HB3 MET 11 far 0 89 0 - 8.0-25.4 HA2 GLY 31 - HB2 LYS 34 far 0 54 0 - 9.0-10.4 HD2 PRO 12 - HB3 PRO 98 far 0 80 0 - 9.7-29.2 Violated in 0 structures by 0.00 A. Peak 8013 from aliabs.peaks (3.65, 2.44, 31.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.96: HD3 PRO 12 + HG2 MET 11 OK 92 92 100 100 3.0-5.8 1.8/8014=100...(23) HA2 GLY 94 + HG2 MET 68 OK 50 92 55 98 6.7-9.4 9061/10942=53...(9) HA THR 92 - HG2 MET 68 far 0 88 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 8014 from aliabs.peaks (3.59, 2.44, 31.69 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 12 + HG2 MET 11 OK 100 100 100 100 1.8-4.8 48/30=93, 8015/1.8=91...(24) HA LYS 61 - HG2 MET 11 far 0 87 0 - 6.5-23.4 HA2 GLY 31 - HG2 MET 68 far 0 65 0 - 8.0-11.3 HA2 GLY 31 - HB3 PRO 33 far 0 71 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8015 from aliabs.peaks (3.59, 2.37, 31.69 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 12 + HG3 MET 11 OK 100 100 100 100 3.5-4.0 48/16=93, 8014/1.8=92...(24) HA LYS 61 - HG3 MET 11 far 0 87 0 - 6.8-24.2 Violated in 0 structures by 0.00 A. Peak 8016 from aliabs.peaks (3.59, 2.00, 16.84 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.97: HD2 PRO 12 + QE MET 11 OK 97 97 100 100 1.7-2.5 1.8/8017=89...(19) HA LYS 61 - QE MET 11 far 10 96 10 - 4.3-17.7 HA ARG 109 - QE MET 59 far 0 43 0 - 6.2-8.1 HA LYS 61 - QE MET 59 far 0 55 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 8017 from aliabs.peaks (3.65, 2.00, 16.84 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.94: HD3 PRO 12 + QE MET 11 OK 94 95 100 100 1.9-3.9 1.8/8016=70, 51/42=60...(19) HA THR 92 - QE MET 59 far 8 56 15 - 4.1-5.9 HA ILE 83 - QE MET 59 far 0 43 0 - 9.4-11.0 HA2 GLY 94 - QE MET 59 far 0 61 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8018 from aliabs.peaks (3.64, 2.37, 31.69 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 12 + HG3 MET 11 OK 100 100 100 100 4.7-5.1 51/16=97, 8002=96...(28) Violated in 0 structures by 0.00 A. Peak 8019 from aliabs.peaks (4.66, 1.95, 27.30 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.97: HA MET 11 + HG2 PRO 12 OK 97 97 100 100 4.2-4.5 51/2.3=83, 48/2.3=80...(17) HA GLN 62 - HG2 PRO 12 far 3 68 5 - 4.1-19.3 HA ASP 16 - HG2 PRO 12 far 0 98 0 - 4.8-13.7 HA MET 11 - HG2 PRO 52 far 0 87 0 - 6.6-34.9 HA ASN 139 - HG13 ILE 83 far 0 25 0 - 8.9-10.2 Violated in 20 structures by 0.58 A. Peak 8021 from aliabs.peaks (1.94, 2.72, 40.83 ppm; 5.50 A): 3 out of 5 assignments used, quality = 0.87: HB2 LYS 61 + HB3 ASP 13 OK 53 96 55 100 4.3-23.3 8005/3.0=88, 8007/1.8=70...(16) HB3 MET 11 + HB3 ASP 13 OK 50 85 70 83 4.6-9.0 4.2/9763=79, 8007/1.8=18 HG2 PRO 12 + HB3 ASP 13 OK 47 100 50 94 5.3-7.9 92/10280=73...(5) HG3 PRO 12 - HB3 ASP 13 poor 20 78 25 - 5.1-8.0 HB3 PRO 98 - HB3 ASP 13 far 0 99 0 - 8.3-29.5 Violated in 1 structures by 0.00 A. Peak 8025 from aliabs.peaks (1.25, 3.74, 45.39 ppm; 4.72 A): 4 out of 10 assignments used, quality = 0.97: HG13 ILE 58 + HA3 GLY 15 OK 64 94 70 98 2.2-12.7 2.1/8285=42, 3.2/8280=39...(17) HG13 ILE 58 + HA2 GLY 15 OK 59 100 60 98 2.4-10.9 2.1/8285=41, 3.2/8280=37...(17) HG12 ILE 58 + HA2 GLY 15 OK 58 98 60 98 2.6-10.9 2.1/8285=41, 3.2/8280=37...(17) HG12 ILE 58 + HA3 GLY 15 OK 53 90 60 98 2.7-12.7 2.1/8285=42, 3.2/8280=39...(17) HG2 LYS 61 - HA2 GLY 15 far 15 100 15 - 3.1-18.2 HG2 LYS 61 - HA3 GLY 15 far 14 93 15 - 4.6-19.8 HG3 LYS 61 - HA3 GLY 15 far 13 87 15 - 5.0-20.7 HG3 LYS 61 - HA2 GLY 15 far 10 96 10 - 4.2-19.0 HG12 ILE 101 - HA3 GLY 15 far 0 77 0 - 9.6-23.2 HG12 ILE 101 - HA2 GLY 15 far 0 87 0 - 9.9-21.4 Violated in 5 structures by 0.35 A. Peak 8026 from aliabs.peaks (0.55, 3.74, 45.39 ppm; 3.90 A): 4 out of 4 assignments used, quality = 0.98: QD1 ILE 58 + HA3 GLY 15 OK 73 92 85 93 2.1-10.2 8285=36, 8285/1.8=31...(14) QD1 ILE 58 + HA2 GLY 15 OK 64 99 70 93 2.6-8.8 8285=35, 8285/1.8=32...(14) QG2 ILE 58 + HA2 GLY 15 OK 57 81 80 88 1.9-11.2 8280=34, 8280/1.8=28...(13) QG2 ILE 58 + HA3 GLY 15 OK 53 71 85 88 2.0-12.7 8280=36, 8280/1.8=26...(13) Violated in 1 structures by 0.20 A. Peak 8029 from aliabs.peaks (3.93, 3.75, 45.39 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 60 - HA2 GLY 15 far 0 64 0 - 6.5-19.8 HA ALA 60 - HA3 GLY 15 far 0 73 0 - 7.0-21.5 Violated in 20 structures by 4.07 A. Peak 8043 from aliabs.peaks (1.71, 3.78, 61.72 ppm; 6.11 A): 2 out of 2 assignments used, quality = 0.93: HG LEU 26 + HA TYR 27 OK 85 85 100 100 4.0-6.8 8113/8046=76...(20) HD2 LYS 36 + HA TYR 27 OK 56 76 75 99 4.0-7.9 3.6/10970=84...(7) Violated in 4 structures by 0.02 A. Peak 8044 from aliabs.peaks (1.05, 3.78, 61.72 ppm; 6.33 A): 1 out of 2 assignments used, quality = 0.97: HG2 ARG 35 + HA TYR 27 OK 97 98 100 99 3.3-6.7 8111/8046=90...(10) QD2 LEU 116 - HA TYR 27 far 0 95 0 - 9.1-10.5 Violated in 1 structures by 0.02 A. Peak 8045 from aliabs.peaks (0.95, 3.78, 61.72 ppm; 4.85 A): 4 out of 7 assignments used, quality = 0.93: HG3 ARG 35 + HA TYR 27 OK 63 96 70 94 2.9-6.6 1.8/8044=86...(7) QD1 LEU 29 + HA TYR 27 OK 49 65 90 83 4.2-6.0 10864/4.9=36...(13) QD2 LEU 29 + HA TYR 27 OK 47 63 100 75 3.6-5.3 8056/3.6=35, ~10835=19...(10) HB2 LEU 39 + HA TYR 27 OK 35 60 60 96 4.8-7.3 3.2/8046=83...(12) QG2 VAL 63 - HA TYR 27 far 0 100 0 - 6.5-8.2 QG1 VAL 63 - HA TYR 27 far 0 83 0 - 6.8-8.9 QG1 VAL 53 - HA TYR 27 far 0 92 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 8046 from aliabs.peaks (0.03, 3.78, 61.72 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + HA TYR 27 OK 96 99 100 98 2.6-4.0 8116=80, 8111/8044=28...(19) Violated in 2 structures by 0.01 A. Peak 8049 from aliabs.peaks (2.93, 2.45, 36.17 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HB3 PHE 67 - HG3 GLU 28 far 0 73 0 - 9.1-11.1 Violated in 20 structures by 5.83 A. Peak 8050 from aliabs.peaks (2.94, 2.22, 36.17 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: HE2 LYS 85 - HG2 GLU 75 far 0 40 0 - 6.5-11.6 HE3 LYS 85 - HG2 GLU 75 far 0 43 0 - 7.5-12.4 HB3 PHE 67 - HG2 GLU 37 far 0 58 0 - 9.7-12.1 HB3 PHE 67 - HG2 GLU 28 far 0 92 0 - 9.8-11.8 Violated in 20 structures by 2.79 A. Peak 8051 from aliabs.peaks (3.03, 2.22, 36.17 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.88: HE3 LYS 36 + HG2 GLU 37 OK 66 67 100 99 3.1-5.4 3.0/10800=86...(12) HE2 LYS 36 + HG2 GLU 37 OK 64 68 95 99 3.4-6.7 3.0/10800=86...(12) HE3 LYS 34 - HG2 GLU 37 far 5 35 15 - 3.9-10.3 HE2 LYS 34 - HG2 GLU 37 far 4 42 10 - 4.8-9.7 HE3 LYS 36 - HG2 GLU 28 far 0 99 0 - 7.8-13.7 HB2 PHE 67 - HG2 GLU 37 far 0 69 0 - 8.5-11.9 HE2 LYS 36 - HG2 GLU 28 far 0 99 0 - 8.6-12.7 HB3 ASP 65 - HG2 GLU 28 far 0 97 0 - 9.8-13.0 Violated in 1 structures by 0.01 A. Peak 8052 from aliabs.peaks (4.04, 2.23, 29.45 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.88: HA GLN 25 + HB2 GLU 28 OK 88 89 100 99 3.0-5.1 10860/1.8=95...(7) HA LYS 24 - HB2 GLU 28 poor 19 96 20 - 5.2-7.2 HA LEU 26 - HB2 GLU 28 far 4 78 5 - 5.9-7.5 Violated in 1 structures by 0.00 A. Peak 8053 from aliabs.peaks (4.04, 2.45, 36.17 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.98: HA LYS 24 + HG3 GLU 28 OK 87 96 95 96 3.6-5.4 4.0/8054=52...(10) HA GLN 25 + HG3 GLU 28 OK 82 89 95 98 2.0-5.6 10860/3.0=70...(12) HA LEU 26 - HG3 GLU 28 far 12 78 15 - 5.0-7.8 HD2 PRO 33 - HG3 GLU 28 far 0 95 0 - 9.9-13.7 Violated in 2 structures by 0.03 A. Peak 8054 from aliabs.peaks (1.43, 2.45, 36.17 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.93: HG2 LYS 24 + HG3 GLU 28 OK 93 97 95 100 2.0-5.8 10893=94, 1.8/11372=83...(13) HB2 ARG 35 - HG3 GLU 28 far 0 60 0 - 6.6-10.5 Violated in 2 structures by 0.08 A. Peak 8058 from aliabs.peaks (4.55, 0.92, 23.00 ppm; 5.61 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 28 + QD2 LEU 29 OK 100 100 100 100 3.8-5.1 10541=99, 3.6/6125=92...(7) HA LEU 97 - QD2 LEU 29 far 0 93 0 - 6.5-11.8 HA MET 59 - QD2 LEU 29 far 0 85 0 - 9.3-12.7 HA PRO 98 - QD2 LEU 29 far 0 100 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 8059 from aliabs.peaks (4.36, 0.92, 23.00 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 29 OK 100 100 100 100 2.0-4.4 8062/2.1=85, 3.0/8066=65...(22) HA ASP 30 - QD2 LEU 29 far 6 57 10 - 4.2-5.9 HA ASN 96 - QD2 LEU 29 far 0 89 0 - 7.0-11.9 HA ILE 56 - QD2 LEU 29 far 0 90 0 - 8.0-9.4 HA TYR 70 - QD2 LEU 29 far 0 95 0 - 9.8-12.6 Violated in 2 structures by 0.02 A. Peak 8060 from aliabs.peaks (4.07, 0.98, 25.10 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.97: HA LEU 26 + QD1 LEU 29 OK 97 97 100 99 2.0-3.4 9769/2.1=58, 10864=49...(26) HA GLN 25 - QD1 LEU 29 far 0 92 0 - 5.4-6.8 HA LYS 24 - QD1 LEU 29 far 0 83 0 - 7.2-8.1 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 7.7-11.0 HD2 PRO 33 - QD1 LEU 29 far 0 85 0 - 9.1-10.5 HD3 PRO 33 - QD1 LEU 29 far 0 78 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 8061 from aliabs.peaks (3.86, 0.98, 25.10 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.96: HA MET 68 + QD1 LEU 29 OK 84 100 85 98 4.2-6.3 3.0/9779=71...(11) HA LEU 66 + QD1 LEU 29 OK 76 83 95 97 4.0-5.5 2.8/8070=68, ~8380=49...(12) HA LYS 36 - QD1 LEU 29 far 5 100 5 - 5.4-7.8 HA LEU 72 - QD1 LEU 29 far 0 99 0 - 9.4-11.4 Violated in 3 structures by 0.07 A. Peak 8062 from aliabs.peaks (4.36, 0.98, 25.10 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QD1 LEU 29 OK 100 100 100 100 1.8-2.8 3.0/8065=56, 8059/2.1=54...(23) HA ASP 30 - QD1 LEU 29 far 0 63 0 - 4.9-6.1 HA ASN 96 - QD1 LEU 29 far 0 92 0 - 7.6-10.7 HA ILE 56 - QD1 LEU 29 far 0 87 0 - 7.8-9.3 HA TYR 70 - QD1 LEU 29 far 0 92 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 8063 from aliabs.peaks (3.03, 0.98, 25.10 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.99: HB3 ASP 65 + QD1 LEU 29 OK 95 96 100 100 1.9-3.9 1.8/8065=80, 3.0/8062=59...(21) HB2 PHE 67 + QD1 LEU 29 OK 78 100 85 92 1.8-4.8 6654/8407=27, ~10536=24...(24) HE2 LYS 34 - QD1 LEU 29 far 0 68 0 - 8.2-12.7 HE3 LYS 34 - QD1 LEU 29 far 0 57 0 - 9.2-13.2 HE2 LYS 36 - QD1 LEU 29 far 0 100 0 - 9.6-11.6 HE3 LYS 36 - QD1 LEU 29 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 8065 from aliabs.peaks (2.47, 0.98, 25.10 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 65 + QD1 LEU 29 OK 98 98 100 100 1.8-3.4 8381=63, 3.0/8062=53...(19) HG3 GLU 28 - QD1 LEU 29 far 0 92 0 - 5.6-8.3 Violated in 0 structures by 0.00 A. Peak 8066 from aliabs.peaks (2.48, 0.92, 23.00 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + QD2 LEU 29 OK 99 100 100 100 1.9-4.4 8065/2.1=78, 3.0/8059=52...(18) HG3 GLU 28 - QD2 LEU 29 far 9 60 15 - 3.6-6.5 Violated in 4 structures by 0.08 A. Peak 8068 from aliabs.peaks (3.04, 0.92, 23.00 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.91: HB3 ASP 65 + QD2 LEU 29 OK 80 100 80 100 1.9-5.8 1.8/8066=84, 3.0/8059=60...(22) HB2 PHE 67 + QD2 LEU 29 OK 55 93 65 91 3.5-7.3 1.8/10536=43...(15) HB2 TYR 27 - QD2 LEU 29 far 0 83 0 - 5.2-6.5 HE2 LYS 36 - QD2 LEU 29 far 0 90 0 - 8.9-11.9 HE3 LYS 36 - QD2 LEU 29 far 0 89 0 - 9.2-12.4 HE2 LYS 34 - QD2 LEU 29 far 0 92 0 - 9.2-14.4 Violated in 2 structures by 0.12 A. Peak 8070 from aliabs.peaks (7.66, 0.98, 25.10 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.76: H LEU 66 + QD1 LEU 29 OK 76 76 100 100 2.0-3.5 3.6/8062=94...(16) H LEU 97 - QD1 LEU 29 far 0 100 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 8074 from aliabs.peaks (1.15, 0.92, 23.00 ppm; 3.47 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 64 - QD2 LEU 29 far 0 100 0 - 5.3-7.5 QD1 LEU 69 - QD2 LEU 29 far 0 68 0 - 6.0-8.4 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 8.4-11.1 Violated in 20 structures by 2.14 A. Peak 8075 from aliabs.peaks (1.17, 0.98, 25.10 ppm; 3.33 A): 1 out of 9 assignments used, quality = 0.68: QD1 LEU 26 + QD1 LEU 29 OK 68 68 100 99 1.8-3.6 8074/2.1=66, 9931/2.1=42...(30) HG LEU 64 - QD1 LEU 29 far 0 81 0 - 4.8-6.1 QD1 LEU 69 - QD1 LEU 29 far 0 98 0 - 5.3-6.5 HG12 ILE 56 - QD1 LEU 29 far 0 90 0 - 5.5-8.9 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 7.0-9.1 QG2 THR 92 - QD1 LEU 29 far 0 95 0 - 8.3-9.7 HB3 LEU 108 - QD1 LEU 29 far 0 81 0 - 9.1-12.0 HB2 LEU 72 - QD1 LEU 29 far 0 97 0 - 9.3-11.0 QG2 THR 18 - QD1 LEU 29 far 0 95 0 - 9.4-17.5 Violated in 11 structures by 0.10 A. Peak 8089 from aliabs.peaks (4.07, 2.69, 42.22 ppm; 4.77 A): 3 out of 4 assignments used, quality = 1.00: HA LYS 34 + HB2 ASP 32 OK 88 100 90 97 4.8-6.9 3.0/10820=60, ~10819=46...(9) HD2 PRO 33 + HB2 ASP 32 OK 85 85 100 100 2.7-4.0 4.8=98, 1.8/10989=79...(22) HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 4.0-4.9 4.8=98, 425/3.0=72...(21) HA LEU 26 - HB2 ASP 32 far 0 97 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8090 from aliabs.peaks (4.08, 2.89, 42.22 ppm; 5.92 A): 3 out of 4 assignments used, quality = 1.00: HA LYS 34 + HB3 ASP 32 OK 100 100 100 100 4.9-6.7 3.0/10819=88, ~8092=68...(8) HD3 PRO 33 + HB3 ASP 32 OK 89 89 100 100 4.0-4.9 4.8=100 HD2 PRO 33 + HB3 ASP 32 OK 73 73 100 100 2.6-4.1 4.8=100 HA LEU 26 - HB3 ASP 32 far 0 92 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 8097 from aliabs.peaks (6.95, 4.07, 57.19 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.33: QD PHE 23 + HA LEU 26 OK 33 85 45 87 4.7-8.0 10555/3.8=65...(9) QD PHE 38 - HA LYS 34 poor 17 63 40 67 5.4-6.3 8098/3.0=47, ~807=12...(6) QD PHE 38 - HA LEU 26 far 0 47 0 - 7.4-9.5 QD TYR 112 - HA LEU 132 far 0 55 0 - 7.9-8.8 Violated in 18 structures by 1.11 A. Peak 8098 from aliabs.peaks (6.96, 1.96, 31.69 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.31: QD PHE 38 + HB2 LYS 34 OK 31 83 80 46 4.7-6.1 8097/3.0=21, ~807=13...(5) HD2 HIS 10 - HB3 MET 11 poor 14 71 50 40 2.9-8.4 10966/1.8=37, 4.0/502=3 Violated in 18 structures by 0.55 A. Peak 8099 from aliabs.peaks (6.97, 1.79, 28.26 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 38 - HD3 LYS 34 far 0 97 0 - 6.9-9.1 QD PHE 38 - HD2 LYS 34 far 0 100 0 - 7.3-9.1 Violated in 20 structures by 2.81 A. Peak 8100 from aliabs.peaks (0.03, 2.07, 58.34 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 39 + HA ARG 35 OK 98 98 100 100 3.2-4.0 8111/3.9=77...(33) Violated in 0 structures by 0.00 A. Peak 8101 from aliabs.peaks (6.65, 3.86, 59.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.68: QE TYR 27 + HA LYS 36 OK 68 68 100 100 2.3-5.3 4789=70, 4.5/11208=52...(20) Violated in 4 structures by 0.05 A. Peak 8104 from aliabs.peaks (0.01, 3.86, 59.44 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 39 + HA LYS 36 OK 80 81 100 100 2.7-3.7 9790=65, 4.3/6253=54...(23) Violated in 0 structures by 0.00 A. Peak 8109 from aliabs.peaks (7.07, 3.34, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 67 + HB3 PHE 38 OK 99 99 100 100 2.2-5.0 9810/1.8=99, ~8107=80...(7) QD TYR 70 + HB3 PHE 38 OK 72 90 100 79 5.7-7.4 ~5557=33, 5606/1.8=26...(6) Violated in 0 structures by 0.00 A. Peak 8111 from aliabs.peaks (1.05, 0.03, 26.33 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.99: HG2 ARG 35 + QD1 LEU 39 OK 99 100 100 99 2.0-5.0 10912=39, 8044/8046=35...(37) QD2 LEU 116 - QD1 LEU 39 far 12 81 15 - 4.4-5.7 QG2 VAL 53 - QD1 LEU 39 far 0 65 0 - 7.1-8.8 HB2 LEU 116 - QD1 LEU 39 far 0 100 0 - 7.8-9.7 Violated in 10 structures by 0.16 A. Peak 8112 from aliabs.peaks (1.20, 0.03, 26.33 ppm; 4.60 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 26 + QD1 LEU 39 OK 100 100 100 100 1.8-3.8 10578=100, 2.1/10915=87...(33) HG12 ILE 56 - QD1 LEU 39 far 5 98 5 - 4.9-7.9 HG13 ILE 56 - QD1 LEU 39 far 0 100 0 - 5.9-8.4 QD1 LEU 69 - QD1 LEU 39 far 0 90 0 - 7.4-8.2 QG2 THR 18 - QD1 LEU 39 far 0 96 0 - 8.3-17.9 Violated in 0 structures by 0.00 A. Peak 8113 from aliabs.peaks (1.69, 0.03, 26.33 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 26 + QD1 LEU 39 OK 100 100 100 100 1.8-4.4 10915=99, 2.1/10574=77...(27) HB2 MET 68 - QD1 LEU 39 far 0 90 0 - 7.5-8.4 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 7.6-10.9 HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 7.7-11.2 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 8.2-9.5 Violated in 2 structures by 0.01 A. Peak 8114 from aliabs.peaks (2.07, 0.03, 26.33 ppm; 5.02 A): 3 out of 7 assignments used, quality = 1.00: HA ARG 35 + QD1 LEU 39 OK 100 100 100 100 3.2-4.0 8100=75, 3.9/8111=70...(33) HB2 LEU 26 + QD1 LEU 39 OK 99 99 100 100 2.1-4.1 3.0/10915=84...(25) HB3 LYS 36 + QD1 LEU 39 OK 62 63 100 100 4.2-5.3 3.0/8104=77...(22) HB3 GLN 25 - QD1 LEU 39 far 0 65 0 - 6.6-8.1 HG2 PRO 33 - QD1 LEU 39 far 0 68 0 - 9.1-10.1 HB3 GLN 62 - QD1 LEU 39 far 0 96 0 - 9.3-13.4 HG3 PRO 33 - QD1 LEU 39 far 0 92 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 8115 from aliabs.peaks (3.04, 0.03, 26.33 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.99: HB2 PHE 67 + QD1 LEU 39 OK 97 97 100 100 2.1-3.9 ~8118=58, 8118/2.1=47...(28) HB2 TYR 27 + QD1 LEU 39 OK 50 73 70 97 3.9-6.2 3.0/8046=81...(13) HB3 ASP 65 - QD1 LEU 39 far 10 100 10 - 5.4-7.1 HE3 LYS 36 - QD1 LEU 39 far 0 95 0 - 7.4-9.0 HE2 LYS 36 - QD1 LEU 39 far 0 96 0 - 7.6-8.5 HE2 LYS 34 - QD1 LEU 39 far 0 85 0 - 7.9-11.4 HE3 LYS 34 - QD1 LEU 39 far 0 76 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 8116 from aliabs.peaks (3.80, 0.03, 26.33 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.94: HA TYR 27 + QD1 LEU 39 OK 94 95 100 100 2.6-4.0 8046=92, 8044/8111=41...(20) Violated in 0 structures by 0.00 A. Peak 8117 from aliabs.peaks (3.84, 0.70, 22.14 ppm; 6.08 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 39 OK 100 100 100 100 4.0-4.4 3.0/11496=98, 8117=95...(24) HA LYS 36 + QD2 LEU 39 OK 76 76 100 100 5.0-5.6 9790/2.1=90...(18) HA MET 68 + QD2 LEU 39 OK 61 76 90 89 6.0-7.3 4.9/8128=73...(7) HA LEU 72 - QD2 LEU 87 poor 11 37 30 - 6.1-8.6 HD2 PRO 118 - QD2 LEU 39 far 0 87 0 - 8.2-9.6 HB2 SER 127 - QD2 LEU 87 far 0 70 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 8118 from aliabs.peaks (3.03, 0.70, 22.14 ppm; 5.26 A): 2 out of 7 assignments used, quality = 1.00: HB2 PHE 67 + QD2 LEU 39 OK 99 99 100 100 2.0-4.3 1.8/8118=95, 3.0/8128=81...(21) HB3 ASP 65 + QD2 LEU 39 OK 33 98 40 83 5.6-7.0 4.6/6642=35, 3.0/8388=32...(9) HB2 TYR 27 - QD2 LEU 39 far 0 63 0 - 6.2-8.6 HE3 LYS 34 - QD2 LEU 39 far 0 65 0 - 8.7-11.7 HE2 LYS 34 - QD2 LEU 39 far 0 76 0 - 8.8-12.2 HE3 LYS 36 - QD2 LEU 39 far 0 98 0 - 9.5-10.4 HE2 LYS 36 - QD2 LEU 39 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8119 from aliabs.peaks (2.73, 0.70, 22.14 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: HB3 TYR 70 + QD2 LEU 39 OK 95 99 100 95 4.3-5.5 1932/8128=51...(12) HB3 PHE 43 + QD2 LEU 39 OK 94 97 100 97 6.5-7.4 5.8/8130=78, 4.5/8131=46...(6) HB3 ASP 40 + QD2 LEU 39 OK 85 85 100 100 6.6-6.9 3.3/6282=100, ~6279=75...(14) HB2 ASN 84 + QD2 LEU 87 OK 53 68 85 92 5.9-8.3 4.7/8906=67...(7) HE2 LYS 76 + QD2 LEU 87 OK 50 50 100 100 2.0-5.2 ~8662=64, ~8662=63...(31) HE3 LYS 76 + QD2 LEU 87 OK 40 40 100 100 1.8-4.2 ~8662=64, ~8662=63...(33) HB3 MET 46 - QD2 LEU 39 far 0 97 0 - 7.8-9.5 HB3 GLU 120 - QD2 LEU 39 far 0 98 0 - 9.1-12.1 HG3 MET 113 - QD2 LEU 87 far 0 63 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 8120 from aliabs.peaks (2.04, 0.70, 22.14 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.73: HB2 GLU 90 + QD2 LEU 87 OK 55 55 100 100 2.5-4.8 ~10973=78, 3.9/11404=69...(23) HB2 GLU 37 + QD2 LEU 39 OK 40 97 55 75 7.4-8.5 4.6/9788=64, 8120=26 HB3 GLU 37 - QD2 LEU 39 far 0 96 0 - 7.7-8.5 HB3 LYS 34 - QD2 LEU 39 far 0 100 0 - 7.8-8.8 QE MET 59 - QD2 LEU 39 far 0 63 0 - 8.5-11.0 QE MET 59 - QD2 LEU 87 far 0 38 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 8121 from aliabs.peaks (1.06, 0.70, 22.14 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.89: QD2 LEU 26 + QD2 LEU 39 OK 73 73 100 100 1.8-3.5 8121=98, 10574/2.1=38...(34) QD2 LEU 116 + QD2 LEU 39 OK 57 65 100 87 2.5-3.6 9391/11439=26...(19) HG13 ILE 91 - QD2 LEU 87 poor 18 72 25 - 2.6-6.8 HG2 ARG 35 - QD2 LEU 39 far 10 100 10 - 4.3-6.7 HB2 LEU 116 - QD2 LEU 39 far 0 99 0 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 8126 from aliabs.peaks (6.96, 0.03, 26.33 ppm; 5.55 A): 3 out of 3 assignments used, quality = 0.98: QD PHE 38 + QD1 LEU 39 OK 92 92 100 100 3.4-4.8 10757/2.1=89, ~8129=82...(17) QE PHE 43 + QD1 LEU 39 OK 68 68 100 100 3.2-4.0 ~8130=74, 10881/10574=73...(20) QD PHE 23 + QD1 LEU 39 OK 27 90 35 86 4.5-8.4 10555/10574=69...(9) Violated in 0 structures by 0.00 A. Peak 8128 from aliabs.peaks (4.18, 0.70, 22.14 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HA PHE 38 + QD2 LEU 39 OK 98 98 100 100 5.2-5.9 3.6/6268=100...(19) HA PHE 43 + QD2 LEU 39 OK 82 83 100 99 6.0-7.0 6.2/8130=73...(9) HA PHE 67 + QD2 LEU 39 OK 71 71 100 100 2.3-3.5 3.0/8118=99, 8128=98...(28) HA TRP 88 + QD2 LEU 87 OK 69 69 100 100 2.5-6.3 ~7012=80, 11409/4.8=70...(19) HA LYS 76 + QD2 LEU 87 OK 50 50 100 100 3.0-5.5 ~10772=92, ~11145=91...(34) HA LEU 64 - QD2 LEU 39 far 5 100 5 - 7.5-8.5 HB2 SER 44 - QD2 LEU 39 far 0 87 0 - 8.5-9.3 HA GLU 120 - QD2 LEU 39 far 0 93 0 - 8.5-10.6 HB3 SER 44 - QD2 LEU 39 far 0 85 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8129 from aliabs.peaks (6.26, 0.70, 22.14 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.68: HZ PHE 38 + QD2 LEU 39 OK 68 68 100 99 2.5-5.3 2.2/8129=92, 3.8/8131=39...(13) QE TYR 119 - QD2 LEU 39 far 13 85 15 - 4.8-7.6 Violated in 4 structures by 0.08 A. Peak 8130 from aliabs.peaks (6.73, 0.70, 22.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: HZ PHE 43 + QD2 LEU 39 OK 83 83 100 100 2.1-4.0 8130=100, 10883/8121=87...(14) Violated in 0 structures by 0.00 A. Peak 8131 from aliabs.peaks (6.98, 0.70, 22.14 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 38 + QD2 LEU 39 OK 100 100 100 100 2.1-3.8 2.2/8129=82, 8126/2.1=60...(21) QE PHE 43 + QD2 LEU 39 OK 97 98 100 99 2.8-3.8 2.2/8130=68...(17) HE21 GLN 25 - QD2 LEU 39 far 0 76 0 - 6.8-11.2 Violated in 0 structures by 0.00 A. Peak 8132 from aliabs.peaks (7.31, 0.70, 22.14 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 39 OK 100 100 100 100 1.8-2.9 11233/8121=82...(23) QD TYR 115 + QD2 LEU 39 OK 75 100 95 79 4.7-6.1 4750=28, 10742/8122=28...(9) H GLU 81 - QD2 LEU 87 far 0 52 0 - 6.1-8.1 H ASP 30 - QD2 LEU 39 far 0 100 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 8139 from aliabs.peaks (7.16, 2.82, 41.80 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.78: QE TYR 115 + HE3 LYS 114 OK 78 78 100 100 2.1-5.7 8140/1.8=81...(17) QD TYR 117 - HE3 LYS 114 poor 16 92 35 49 4.1-9.8 9311/3820=28...(5) HZ PHE 106 - HE3 LYS 114 far 0 73 0 - 7.9-13.4 QD PHE 106 - HE3 LYS 114 far 0 65 0 - 8.0-13.1 Violated in 6 structures by 0.20 A. Peak 8140 from aliabs.peaks (7.16, 2.76, 41.80 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.63: QE TYR 115 + HE2 LYS 114 OK 63 78 80 100 2.1-5.7 2.2/10272=70...(21) QD TYR 117 - HE2 LYS 114 poor 9 92 25 37 3.1-9.2 8139/1.8=12, 9311/7.0=11...(6) QD PHE 106 - HE2 LYS 114 far 0 65 0 - 8.4-12.7 HZ PHE 106 - HE2 LYS 114 far 0 73 0 - 8.8-14.4 QD TYR 27 - HB2 ASP 41 far 0 49 0 - 9.4-13.1 Violated in 5 structures by 0.26 A. Peak 8143 from aliabs.peaks (1.02, 0.55, 22.76 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 116 + QD1 LEU 42 OK 97 97 100 100 1.9-3.3 8143=94, 9392/2.1=61...(31) QG2 VAL 53 - QD1 LEU 42 far 5 100 5 - 3.8-5.2 QD1 LEU 116 - QD1 LEU 42 far 4 87 5 - 3.7-5.3 QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 6.4-7.8 QG2 THR 110 - QD1 LEU 42 far 0 83 0 - 9.0-10.3 Violated in 5 structures by 0.01 A. Peak 8145 from aliabs.peaks (1.41, 0.55, 22.76 ppm; 5.31 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 116 + QD1 LEU 42 OK 96 96 100 100 2.3-5.5 2.1/8143=100, 11029=90...(22) HG2 ARG 49 + QD1 LEU 42 OK 52 85 80 77 5.3-7.0 10491/10701=72...(3) HG2 LYS 48 - QD1 LEU 42 far 0 65 0 - 7.3-10.8 HD2 LYS 114 - QD1 LEU 42 far 0 98 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 8147 from aliabs.peaks (2.40, 0.55, 22.76 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.98: HG2 MET 46 + QD1 LEU 42 OK 89 100 90 99 2.1-4.9 1.8/8151=64...(16) QE MET 46 + QD1 LEU 42 OK 85 85 100 100 2.9-4.2 10701=76, 3.3/8151=49...(17) HB3 PRO 118 - QD1 LEU 42 far 0 96 0 - 5.0-6.8 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.5-9.4 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 8148 from aliabs.peaks (2.80, 0.55, 22.76 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.90: HB3 TYR 119 + QD1 LEU 42 OK 90 90 100 100 2.1-4.5 1.8/8149=73, 2.7/8160=70...(16) HB3 ASP 41 - QD1 LEU 42 far 0 100 0 - 5.4-6.2 HB2 ASP 41 - QD1 LEU 42 far 0 71 0 - 5.5-7.3 HE3 LYS 114 - QD1 LEU 42 far 0 78 0 - 7.4-9.5 HB2 ASP 40 - QD1 LEU 42 far 0 60 0 - 8.4-8.7 HG3 GLN 111 - QD1 LEU 42 far 0 95 0 - 9.8-11.9 Violated in 2 structures by 0.03 A. Peak 8149 from aliabs.peaks (2.92, 0.55, 22.76 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.81: HB2 TYR 119 + QD1 LEU 42 OK 81 81 100 100 2.3-4.1 1.8/8148=80, 2.7/8160=73...(18) Violated in 0 structures by 0.00 A. Peak 8150 from aliabs.peaks (3.11, 0.55, 22.76 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.95: HA TYR 119 + QD1 LEU 42 OK 95 100 95 100 4.1-5.6 9421=73, 2.8/9420=66...(18) HD3 ARG 49 - QD1 LEU 42 far 9 63 15 - 4.5-8.2 Violated in 19 structures by 0.36 A. Peak 8151 from aliabs.peaks (3.21, 0.55, 22.76 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: HG3 MET 46 + QD1 LEU 42 OK 99 100 100 99 2.1-4.0 3.3/10701=62, 8151=62...(15) HA LEU 39 + QD1 LEU 42 OK 82 92 95 94 4.5-5.3 10692/8143=47...(9) HB3 TYR 117 - QD1 LEU 42 far 0 100 0 - 5.2-6.7 HD2 ARG 55 - QD1 LEU 42 far 0 95 0 - 9.4-14.8 HD3 ARG 124 - QD1 LEU 42 far 0 99 0 - 9.5-11.7 HD3 ARG 55 - QD1 LEU 42 far 0 87 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 8152 from aliabs.peaks (3.16, 0.35, 25.42 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.91: HB2 TYR 70 + QD2 LEU 42 OK 91 93 100 98 5.1-6.5 9373/9394=72...(7) HA LEU 79 - QD2 LEU 42 far 0 78 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 8154 from aliabs.peaks (1.44, 0.35, 25.42 ppm; 4.84 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 114 - QD2 LEU 42 far 0 87 0 - 6.1-8.4 HB3 LYS 123 - QD2 LEU 42 far 0 92 0 - 7.7-11.2 HD2 LYS 114 - QD2 LEU 42 far 0 96 0 - 8.7-10.3 HG2 LYS 48 - QD2 LEU 42 far 0 99 0 - 9.7-12.9 Violated in 20 structures by 1.82 A. Peak 8155 from aliabs.peaks (1.02, 0.35, 25.42 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 94 95 100 100 1.7-1.8 9392=91, 8143/2.1=73...(23) QD1 LEU 116 + QD2 LEU 42 OK 92 92 100 100 3.0-3.9 2.1/9392=73, 3.1/8156=47...(26) QG2 VAL 53 - QD2 LEU 42 poor 20 99 20 - 3.9-5.7 QD2 LEU 69 - QD2 LEU 42 far 0 100 0 - 5.5-6.4 QG2 THR 110 - QD2 LEU 42 far 0 76 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 8156 from aliabs.peaks (0.65, 0.35, 25.42 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.76: HB3 LEU 116 + QD2 LEU 42 OK 76 81 95 99 3.7-4.6 3.2/9392=61, 3.1/9394=37...(16) QD1 ILE 56 - QD2 LEU 42 far 0 100 0 - 4.9-7.1 QD2 LEU 64 - QD2 LEU 42 far 0 100 0 - 5.9-6.7 QD2 LEU 79 - QD2 LEU 42 far 0 92 0 - 6.5-8.6 QD1 LEU 126 - QD2 LEU 42 far 0 100 0 - 8.1-10.1 Violated in 20 structures by 0.30 A. Peak 8157 from aliabs.peaks (4.19, 0.55, 22.76 ppm; 4.97 A): 1 out of 7 assignments used, quality = 0.97: HA PHE 43 + QD1 LEU 42 OK 97 97 100 100 3.3-4.4 8157=100, 2.8/6329=78...(24) HA PHE 38 - QD1 LEU 42 far 4 85 5 - 5.8-6.6 HA PHE 67 - QD1 LEU 42 far 0 92 0 - 6.0-7.7 HA GLU 120 - QD1 LEU 42 far 0 73 0 - 6.1-7.5 HB2 SER 44 - QD1 LEU 42 far 0 63 0 - 6.5-7.1 HB3 SER 44 - QD1 LEU 42 far 0 60 0 - 6.8-8.2 HA CYS 121 - QD1 LEU 42 far 0 95 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8158 from aliabs.peaks (4.75, 0.55, 22.76 ppm; 5.91 A): 1 out of 2 assignments used, quality = 0.91: HA TYR 117 + QD1 LEU 42 OK 91 100 100 91 5.6-6.5 8158=52, 11099/11106=26...(10) HA THR 51 - QD1 LEU 42 far 0 60 0 - 8.0-9.4 Violated in 16 structures by 0.21 A. Peak 8159 from aliabs.peaks (6.26, 0.55, 22.76 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.88: QE TYR 119 + QD1 LEU 42 OK 80 81 100 99 2.3-4.7 2.2/8160=69, 8159=47...(12) HZ PHE 38 + QD1 LEU 42 OK 38 63 65 92 3.7-5.6 9400/8143=57...(12) Violated in 3 structures by 0.02 A. Peak 8160 from aliabs.peaks (6.32, 0.55, 22.76 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 119 + QD1 LEU 42 OK 97 97 100 100 1.9-3.5 8160=84, 2.7/8148=55...(19) Violated in 0 structures by 0.00 A. Peak 8161 from aliabs.peaks (7.21, 0.55, 22.76 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 45 + QD1 LEU 42 OK 100 100 100 100 2.0-4.1 8161=100, 2.2/10738=62...(16) H GLU 37 - QD1 LEU 42 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8162 from aliabs.peaks (6.26, 0.35, 25.42 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.88: QE TYR 119 + QD2 LEU 42 OK 68 81 85 100 3.8-6.0 2.2/10735=60...(13) HZ PHE 38 + QD2 LEU 42 OK 62 63 100 99 2.5-4.1 9400/9392=71, 8162=52...(11) Violated in 0 structures by 0.00 A. Peak 8163 from aliabs.peaks (7.00, 0.35, 25.42 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: QE PHE 43 + QD2 LEU 42 OK 93 93 100 100 2.3-4.6 8163=97, 6.2/6330=71...(13) QD PHE 38 + QD2 LEU 42 OK 71 71 100 100 3.6-4.5 2.2/4767=92, 3.8/4741=69...(11) HZ PHE 45 + QD2 LEU 42 OK 29 99 30 97 7.3-9.5 ~10738=88, 7.9/10508=43...(5) HZ PHE 67 - QD2 LEU 42 far 0 93 0 - 8.2-9.9 HE21 GLN 25 - QD2 LEU 42 far 0 100 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 8164 from aliabs.peaks (6.26, 3.47, 57.80 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.78: QE TYR 119 + HA LEU 42 OK 78 81 100 97 2.0-4.4 2.2/8165=74, 8159/947=52...(7) HZ PHE 38 - HA LEU 42 far 0 63 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 8165 from aliabs.peaks (6.32, 3.47, 57.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 119 + HA LEU 42 OK 90 90 100 100 2.5-4.6 2.2/8164=100...(12) QE PHE 38 + HA LEU 42 OK 57 71 100 81 4.3-6.3 10600/3.8=51...(5) Violated in 0 structures by 0.00 A. Peak 8167 from aliabs.peaks (1.68, 4.16, 62.77 ppm; 5.30 A): 3 out of 4 assignments used, quality = 0.70: HD2 LYS 48 + HB3 SER 44 OK 50 85 65 90 4.4-7.9 3.0/9815=77...(4) HD2 LYS 48 + HB2 SER 44 OK 25 85 40 74 5.5-9.3 ~9815=57, 10461/3.0=27...(4) HD3 LYS 48 + HB3 SER 44 OK 22 96 25 90 5.5-8.1 3.0/9815=77, ~10461=50 HD3 LYS 48 - HB2 SER 44 far 0 96 0 - 6.3-8.9 Violated in 8 structures by 0.29 A. Peak 8168 from aliabs.peaks (2.33, 4.16, 62.77 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.91: HB3 GLN 47 + HB3 SER 44 OK 74 100 75 99 4.3-6.9 1109/3.0=61, ~1099=46...(14) HB3 GLN 47 + HB2 SER 44 OK 64 100 65 99 5.0-7.5 1109/3.0=61, ~1099=46...(15) HB2 GLN 47 - HB3 SER 44 far 0 65 0 - 5.7-6.9 HB2 GLN 47 - HB2 SER 44 far 0 65 0 - 6.4-7.5 HE2 LYS 123 - HB2 SER 44 far 0 85 0 - 8.2-14.1 HE2 LYS 123 - HB3 SER 44 far 0 85 0 - 9.2-13.9 Violated in 8 structures by 0.35 A. Peak 8170 from aliabs.peaks (7.30, 2.42, 18.74 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 115 + QE MET 46 OK 98 99 100 100 1.8-4.0 2.2/8171=65...(21) H PHE 67 - QE MET 46 far 0 100 0 - 9.4-11.0 Violated in 1 structures by 0.01 A. Peak 8171 from aliabs.peaks (7.17, 2.42, 18.74 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 115 + QE MET 46 OK 93 98 95 100 3.2-5.4 2.2/8170=81...(17) QD TYR 117 - QE MET 46 far 9 63 15 - 4.4-6.7 Violated in 14 structures by 0.33 A. Peak 8174 from aliabs.peaks (4.10, 3.81, 59.57 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 52 + HA GLN 47 OK 100 100 100 100 1.9-2.6 10457=81, 2.3/10674=80...(17) HA VAL 53 - HA GLN 47 far 0 73 0 - 6.0-6.8 HD3 PRO 118 - HA GLN 47 far 0 92 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 8177 from aliabs.peaks (4.02, 2.42, 33.14 ppm; 5.38 A): 0 out of 3 assignments used, quality = 0.00: HB3 SER 138 - HG3 GLN 133 far 0 75 0 - 7.7-8.8 HB3 SER 138 - HG2 GLN 133 far 0 76 0 - 9.1-10.4 HB2 SER 138 - HG3 GLN 133 far 0 73 0 - 9.4-10.4 Violated in 20 structures by 2.22 A. Peak 8178 from aliabs.peaks (4.46, 2.42, 33.14 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.99: HA SER 44 + HG3 GLN 47 OK 97 100 100 97 2.0-4.6 1099/3.0=43, 9794=42...(15) HA SER 44 + HG2 GLN 47 OK 73 100 75 97 1.9-5.2 1099/3.0=43, 1109/3.0=39...(14) HA ASP 137 - HG3 GLN 133 far 0 96 0 - 5.3-6.0 HA ASP 137 - HG2 GLN 133 far 0 97 0 - 6.8-7.6 HA ASP 41 - HG3 GLN 47 far 0 99 0 - 6.9-9.8 HA ASP 41 - HG2 GLN 47 far 0 99 0 - 7.0-10.6 Violated in 1 structures by 0.01 A. Peak 8179 from aliabs.peaks (4.58, 2.42, 33.14 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HA ASN 130 - HG2 GLN 133 far 0 93 0 - 5.2-6.0 HA ASN 130 - HG3 GLN 133 far 0 92 0 - 6.2-6.8 HA HIS 10 - HG3 GLN 47 far 0 100 0 - 8.3-40.9 HA HIS 10 - HG2 GLN 47 far 0 100 0 - 9.4-40.0 Violated in 20 structures by 1.24 A. Peak 8185 from aliabs.peaks (0.94, 2.42, 33.14 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 53 - HG2 GLN 47 far 0 100 0 - 7.3-9.3 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 7.6-9.7 Violated in 20 structures by 3.06 A. Peak 8193 from aliabs.peaks (3.90, 2.08, 44.13 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: HA MET 46 + HD2 ARG 49 OK 93 93 100 100 2.1-4.9 8194/1.8=84...(11) HD2 PRO 129 - HD2 ARG 49 far 0 65 0 - 9.9-14.2 Violated in 1 structures by 0.01 A. Peak 8194 from aliabs.peaks (3.91, 3.08, 44.13 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: HA MET 46 + HD3 ARG 49 OK 100 100 100 100 2.0-4.7 8193/1.8=61...(13) Violated in 3 structures by 0.03 A. Peak 8195 from aliabs.peaks (3.88, 1.40, 26.78 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.73: HA MET 46 + HG2 ARG 49 OK 73 73 100 100 1.8-3.0 8193/3.0=62, 11506=59...(15) HA MET 46 - HG LEU 116 far 0 67 0 - 8.4-11.0 HA MET 68 - HG LEU 116 far 0 62 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 8196 from aliabs.peaks (3.90, 1.36, 30.11 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: HA MET 46 + HB3 ARG 49 OK 97 97 100 100 2.2-4.7 11506/3.0=87...(15) Violated in 0 structures by 0.00 A. Peak 8198 from aliabs.peaks (3.94, 4.27, 55.41 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.88: HA LYS 48 + HA ARG 49 OK 68 68 100 100 4.7-4.8 4.8=100 HA MET 46 + HA ARG 49 OK 61 63 100 97 4.8-5.5 9824/3.0=55, 9802/3.9=41...(11) Violated in 0 structures by 0.00 A. Peak 8209 from aliabs.peaks (4.07, 4.36, 69.71 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.93: HD3 PRO 118 + HB THR 51 OK 74 90 85 96 5.5-8.2 ~8227=51, ~10985=41...(9) HA VAL 53 + HB THR 51 OK 73 99 85 86 7.0-7.9 10485/10487=71...(5) Violated in 3 structures by 0.02 A. Peak 8210 from aliabs.peaks (3.53, 4.36, 69.71 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.96: HD3 PRO 52 + HB THR 51 OK 96 96 100 100 4.6-5.0 8214/2.1=89, 4.8=84...(13) HB2 PHE 45 - HB THR 51 far 0 100 0 - 10.0-11.0 Violated in 20 structures by 0.39 A. Peak 8211 from aliabs.peaks (3.25, 4.36, 69.71 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 52 + HB THR 51 OK 97 97 100 100 4.5-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8213 from aliabs.peaks (3.83, 0.97, 18.95 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.99: HA3 GLY 50 + QG2 THR 51 OK 97 97 100 100 4.4-5.0 3.6/6489=82, 2.9/8192=73...(8) HA GLN 47 + QG2 THR 51 OK 60 68 100 88 2.9-4.1 10458/10460=34...(9) HD2 PRO 118 + QG2 THR 51 OK 49 76 80 81 3.7-6.1 3.0/8227=39, 2.3/8228=23...(9) HA THR 110 - QG2 THR 51 far 0 92 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 8214 from aliabs.peaks (3.53, 0.97, 18.95 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 52 + QG2 THR 51 OK 93 93 100 100 4.1-4.5 8233=72, 1.8/8215=62...(14) HB2 PHE 45 - QG2 THR 51 far 0 100 0 - 6.3-7.2 Violated in 20 structures by 0.41 A. Peak 8215 from aliabs.peaks (3.25, 0.97, 18.95 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 52 + QG2 THR 51 OK 81 81 100 100 4.1-4.5 1.8/8214=88, 4.6=82...(15) HB2 TYR 112 - QG2 THR 51 far 0 99 0 - 9.7-11.5 Violated in 19 structures by 0.20 A. Peak 8216 from aliabs.peaks (3.08, 0.97, 18.95 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.90: HD3 ARG 49 + QG2 THR 51 OK 90 100 90 100 2.7-5.6 10661=92, 3.0/8226=69...(16) HA TYR 119 - QG2 THR 51 far 0 76 0 - 7.3-9.5 Violated in 10 structures by 0.22 A. Peak 8223 from aliabs.peaks (2.40, 4.36, 69.71 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.88: QE MET 46 + HB THR 51 OK 88 89 100 99 3.6-4.8 10487=83, 10700/2.1=74...(10) HG2 MET 46 - HB THR 51 far 0 100 0 - 5.3-8.1 HB3 PRO 118 - HB THR 51 far 0 97 0 - 6.6-10.7 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.1-10.1 HG3 GLN 47 - HB THR 51 far 0 83 0 - 8.4-9.4 Violated in 2 structures by 0.03 A. Peak 8224 from aliabs.peaks (1.16, 0.97, 18.95 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HG12 ILE 56 - QG2 THR 51 far 0 76 0 - 9.6-13.0 Violated in 20 structures by 7.41 A. Peak 8225 from aliabs.peaks (1.37, 0.97, 18.95 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.99: HB3 ARG 49 + QG2 THR 51 OK 98 100 100 98 2.4-4.5 3.0/8226=47...(11) HG2 ARG 49 + QG2 THR 51 OK 65 65 100 99 1.8-4.6 1.8/8226=59...(11) Violated in 0 structures by 0.00 A. Peak 8226 from aliabs.peaks (1.62, 0.97, 18.95 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: HG3 ARG 49 + QG2 THR 51 OK 98 98 100 100 2.5-5.2 8221/6489=70...(13) HG3 LYS 48 - QG2 THR 51 far 0 98 0 - 5.5-8.0 HB2 LYS 114 - QG2 THR 51 far 0 65 0 - 5.5-8.2 Violated in 8 structures by 0.13 A. Peak 8227 from aliabs.peaks (1.75, 0.97, 18.95 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.96: HB2 ARG 49 + QG2 THR 51 OK 96 96 100 100 1.9-3.8 3.0/8226=80...(13) HG LEU 66 - QG2 THR 51 far 0 99 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8228 from aliabs.peaks (1.99, 0.97, 18.95 ppm; 4.87 A): 0 out of 6 assignments used, quality = 0.00: HG3 PRO 52 - QG2 THR 51 far 0 99 0 - 5.8-6.0 QE MET 113 - QG2 THR 51 far 0 96 0 - 6.5-9.2 HG3 GLU 122 - QG2 THR 51 far 0 81 0 - 7.6-11.3 QE MET 11 - QG2 THR 51 far 0 100 0 - 8.4-23.6 HB2 GLN 111 - QG2 THR 51 far 0 100 0 - 9.2-11.7 HB3 MET 11 - QG2 THR 51 far 0 60 0 - 9.4-29.7 Violated in 20 structures by 0.77 A. Peak 8229 from aliabs.peaks (2.40, 0.97, 18.95 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: HG2 MET 46 + QG2 THR 51 OK 97 100 100 98 2.5-4.9 3.3/10700=47...(15) QE MET 46 + QG2 THR 51 OK 88 89 100 99 1.8-2.7 10695/2.1=69, 10700=64...(17) HB3 PRO 118 - QG2 THR 51 poor 18 97 25 73 4.3-7.3 1.8/8227=31, 3.0/8213=19...(10) HG2 GLN 47 - QG2 THR 51 far 0 83 0 - 5.4-7.2 HG3 GLN 47 - QG2 THR 51 far 0 83 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 8230 from aliabs.peaks (3.25, 4.25, 44.44 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.87: HD2 PRO 52 + HA2 GLY 50 OK 87 87 100 100 4.0-5.6 1.8/9831=95, 8206/3.6=77...(14) Violated in 0 structures by 0.00 A. Peak 8231 from aliabs.peaks (3.82, 3.27, 50.40 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 50 + HD2 PRO 52 OK 99 100 100 100 2.8-5.2 3.6/8206=66, 2.9/8189=61...(10) HA GLN 47 + HD2 PRO 52 OK 96 97 100 100 2.9-4.4 10673=75, 10674/3.0=71...(16) Violated in 0 structures by 0.00 A. Peak 8232 from aliabs.peaks (0.96, 3.27, 50.40 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 51 + HD2 PRO 52 OK 98 98 100 100 4.1-4.5 8214/1.8=83, 8215=79...(15) QG1 VAL 53 - HD2 PRO 52 far 0 73 0 - 7.1-7.9 Violated in 19 structures by 0.27 A. Peak 8233 from aliabs.peaks (0.96, 3.54, 50.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.1-4.5 8214=95, 8232/1.8=73...(14) QG1 VAL 53 - HD3 PRO 52 far 0 63 0 - 7.5-8.0 Violated in 20 structures by 0.12 A. Peak 8234 from aliabs.peaks (4.36, 3.27, 50.40 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HB THR 51 + HD2 PRO 52 OK 100 100 100 100 4.5-5.0 4.8=88, 2.1/8232=83...(13) Violated in 1 structures by 0.02 A. Peak 8235 from aliabs.peaks (4.34, 3.54, 50.40 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.89: HB THR 51 + HD3 PRO 52 OK 89 89 100 100 4.6-5.0 2.1/8233=83, 4.8=83...(13) Violated in 20 structures by 0.42 A. Peak 8236 from aliabs.peaks (7.31, 1.03, 20.95 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 115 + QG2 VAL 53 OK 100 100 100 100 1.9-2.6 2.2/9808=75...(26) QE PHE 106 - QG2 THR 110 lone 3 48 80 8 3.5-5.7 4833=8 QD TYR 115 - QG2 THR 110 far 0 73 0 - 5.4-7.1 H PHE 67 - QG2 VAL 53 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 8238 from aliabs.peaks (6.95, 0.94, 22.18 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.45: QD PHE 23 + QG1 VAL 63 OK 45 57 85 93 1.9-8.4 2.2/10635=80...(10) QD PHE 23 - QG1 VAL 53 far 5 100 5 - 3.7-8.7 HD2 HIS 10 - QG1 VAL 63 far 3 57 5 - 4.8-20.0 QD PHE 38 - QG1 VAL 53 far 0 63 0 - 8.2-10.8 QD TYR 112 - QG1 VAL 53 far 0 87 0 - 8.4-9.9 Violated in 5 structures by 0.40 A. Peak 8240 from aliabs.peaks (3.19, 1.03, 20.95 ppm; 4.93 A): 1 out of 12 assignments used, quality = 0.68: HG3 MET 46 + QG2 VAL 53 OK 68 68 100 100 3.5-4.6 3.3/10699=93...(24) HD2 ARG 55 - QG2 VAL 53 far 14 95 15 - 3.5-9.2 HD3 ARG 55 - QG2 VAL 53 lone 5 99 30 16 4.1-9.5 3.9/10452=9, 5.3/3860=6 HB3 TYR 117 - QG2 VAL 53 far 3 65 5 - 5.8-8.9 HD2 ARG 140 - QG2 THR 110 far 0 39 0 - 6.4-10.6 HD3 ARG 140 - QG2 THR 110 far 0 39 0 - 6.6-9.2 HA LEU 39 - QG2 VAL 53 far 0 97 0 - 6.7-8.5 HB3 TYR 117 - QG2 THR 110 far 0 41 0 - 7.1-9.0 HD2 ARG 55 - QG2 THR 110 far 0 64 0 - 7.6-14.4 HD3 ARG 55 - QG2 THR 110 far 0 70 0 - 8.1-13.8 HD3 ARG 144 - QG2 THR 110 far 0 73 0 - 9.0-21.2 HD2 ARG 144 - QG2 THR 110 far 0 72 0 - 9.4-20.8 Violated in 0 structures by 0.00 A. Peak 8241 from aliabs.peaks (2.72, 1.03, 20.95 ppm; 4.38 A): 2 out of 8 assignments used, quality = 1.00: HB3 MET 46 + QG2 VAL 53 OK 100 100 100 100 3.7-5.2 1085/10699=76...(18) HB3 PHE 43 + QG2 VAL 53 OK 69 73 95 99 2.6-5.4 2.7/10633=78...(14) HG3 MET 113 - QG2 THR 110 far 6 41 15 - 2.8-6.6 HB2 ASN 54 - QG2 VAL 53 far 0 76 0 - 5.7-7.1 HG3 MET 113 - QG2 VAL 53 far 0 65 0 - 7.9-10.6 HB3 TYR 70 - QG2 VAL 53 far 0 99 0 - 9.2-10.8 HB3 MET 46 - QG2 THR 110 far 0 73 0 - 9.7-12.3 HB2 ASN 54 - QG2 THR 110 far 0 48 0 - 9.8-14.5 Violated in 4 structures by 0.03 A. Peak 8245 from aliabs.peaks (2.40, 1.03, 20.95 ppm; 3.28 A): 2 out of 11 assignments used, quality = 0.99: QE MET 46 + QG2 VAL 53 OK 88 89 100 100 1.8-2.2 10699=83, 10493/2.1=42...(22) HG2 MET 46 + QG2 VAL 53 OK 87 100 90 98 3.1-4.8 3.3/10699=52, 10707=37...(26) HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.0-8.1 HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 6.7-8.3 QE MET 46 - QG2 THR 110 far 0 59 0 - 6.9-8.0 HB3 PRO 118 - QG2 VAL 53 far 0 97 0 - 8.0-10.5 HG3 GLN 133 - QG2 THR 110 far 0 62 0 - 8.4-11.2 HG2 MET 59 - QG2 THR 110 far 0 71 0 - 8.4-11.6 HG3 GLN 25 - QG2 VAL 53 far 0 100 0 - 8.8-14.1 HG3 MET 59 - QG2 THR 110 far 0 72 0 - 9.3-11.6 HG2 GLN 133 - QG2 THR 110 far 0 60 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 8246 from aliabs.peaks (1.25, 0.94, 22.18 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.79: HG13 ILE 58 + QG1 VAL 63 OK 56 56 100 100 3.1-5.6 ~8351=100, ~8351=99...(25) HG12 ILE 58 + QG1 VAL 63 OK 51 51 100 100 4.2-5.5 ~8351=100, ~8351=99...(25) HG12 ILE 58 - QG1 VAL 53 far 14 96 15 - 6.7-10.1 HB3 LEU 97 - QG1 VAL 63 far 3 52 5 - 7.3-11.3 HG13 ILE 58 - QG1 VAL 53 far 0 99 0 - 7.9-10.7 HG2 LYS 61 - QG1 VAL 63 far 0 58 0 - 8.5-9.5 HG3 LYS 61 - QG1 VAL 63 far 0 54 0 - 8.7-9.4 HG12 ILE 101 - QG1 VAL 63 far 0 40 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 8251 from aliabs.peaks (3.36, 0.89, 17.29 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QG2 ILE 56 OK 100 100 100 100 1.7-3.3 2.3/10621=65, 4.2=61...(34) HD3 PRO 57 + QG2 ILE 56 OK 99 99 100 100 1.8-3.3 2.3/10621=65, 4.2=61...(33) HD3 PRO 57 - QG2 ILE 101 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 8253 from aliabs.peaks (3.36, 0.65, 10.93 ppm; 6.73 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD1 ILE 56 OK 99 99 100 100 1.9-4.8 4.2/1481=100...(39) HD3 PRO 57 + QD1 ILE 56 OK 93 93 100 100 1.9-5.5 4.2/1481=100...(37) HB3 PHE 38 - QD1 ILE 56 far 0 96 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 8255 from aliabs.peaks (1.19, 3.37, 49.79 ppm; 6.80 A): 7 out of 14 assignments used, quality = 1.00: HG12 ILE 56 + HD3 PRO 57 OK 100 100 100 100 3.0-6.0 ~10621=88, ~11009=87...(37) HG12 ILE 56 + HD2 PRO 57 OK 97 97 100 100 1.9-5.6 ~10621=88, ~11009=87...(37) QD1 LEU 26 + HD3 PRO 57 OK 96 97 100 99 4.1-6.8 10584/4.8=77, ~10566=49...(15) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 3.9-5.6 ~10621=88, ~11009=87...(38) QD1 LEU 26 + HD2 PRO 57 OK 91 92 100 99 3.3-5.6 10584/4.8=77...(14) HG13 ILE 56 + HD2 PRO 57 OK 88 88 100 100 3.5-5.0 ~10621=88, ~11009=87...(38) QG2 THR 107 + HD3 PRO 57 OK 20 60 95 35 6.0-8.4 11375/8370=32, 256/1498=2 QG2 THR 107 - HD2 PRO 57 poor 11 55 95 21 6.4-8.2 11375/8257=18, 256/1490=1 QD1 LEU 69 - HD2 PRO 57 far 10 96 10 - 7.7-9.0 QG2 THR 18 - HD3 PRO 57 far 5 100 5 - 6.6-18.8 QG2 THR 18 - HD2 PRO 57 far 5 97 5 - 6.5-18.1 QD1 LEU 69 - HD3 PRO 57 far 0 99 0 - 8.1-9.7 HB3 LEU 108 - HD2 PRO 57 far 0 96 0 - 9.5-12.9 HB3 LEU 108 - HD3 PRO 57 far 0 99 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 8256 from aliabs.peaks (0.88, 3.37, 49.79 ppm; 3.81 A): 2 out of 11 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 99 99 100 100 1.8-3.3 4.2=77, 10621/2.3=72...(34) QG2 ILE 56 + HD2 PRO 57 OK 95 95 100 100 1.7-3.3 4.2=77, 10621/2.3=72...(34) QD1 LEU 64 - HD2 PRO 57 far 0 86 0 - 5.3-6.6 QD1 LEU 64 - HD3 PRO 57 far 0 92 0 - 5.9-7.1 QD1 LEU 97 - HD2 PRO 57 far 0 90 0 - 6.9-12.1 QD1 LEU 97 - HD3 PRO 57 far 0 96 0 - 7.1-12.9 QD1 ILE 101 - HD2 PRO 57 far 0 92 0 - 9.7-13.3 QD1 ILE 101 - HD3 PRO 57 far 0 97 0 - 9.7-13.9 HB3 LEU 42 - HD2 PRO 57 far 0 88 0 - 9.8-11.5 HB3 LEU 42 - HD3 PRO 57 far 0 93 0 - 9.8-12.2 QG2 ILE 101 - HD3 PRO 57 far 0 98 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 8257 from aliabs.peaks (0.66, 3.37, 49.79 ppm; 4.29 A): 6 out of 8 assignments used, quality = 1.00: QD2 LEU 64 + HD3 PRO 57 OK 99 99 100 100 3.9-4.8 8267/2.3=83...(37) QD2 LEU 64 + HD2 PRO 57 OK 96 96 100 100 3.3-4.7 8267/2.3=83...(37) QD1 ILE 56 + HD2 PRO 57 OK 92 92 100 100 1.9-4.8 1481/4.2=61, 8253=55...(38) QD1 ILE 56 + HD3 PRO 57 OK 68 97 70 100 1.9-5.5 1481/4.2=61, 1479/3.8=52...(37) QD2 LEU 66 + HD3 PRO 57 OK 61 63 100 97 3.0-5.1 ~10423=43, 8402/1.8=33...(16) QD2 LEU 66 + HD2 PRO 57 OK 56 58 100 97 2.6-4.2 ~10423=43, 2.1/8521=35...(16) HB3 LEU 116 - HD3 PRO 57 far 0 95 0 - 8.6-11.4 HB3 LEU 116 - HD2 PRO 57 far 0 89 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8262 from aliabs.peaks (1.19, 1.66, 31.82 ppm; 4.78 A): 1 out of 12 assignments used, quality = 0.95: HB2 LEU 72 + HB VAL 71 OK 95 95 100 100 5.4-5.6 3.4/6741=79, ~9901=71...(32) HG12 ILE 56 - HB2 PRO 57 far 5 100 5 - 5.7-8.4 QD1 LEU 69 - HB VAL 71 far 0 94 0 - 5.9-6.2 QD1 LEU 26 - HB2 PRO 57 far 0 96 0 - 5.9-8.5 QD1 LEU 69 - HB2 PRO 57 far 0 100 0 - 6.4-9.0 HG13 ILE 56 - HB2 PRO 57 far 0 92 0 - 7.1-8.2 QG2 THR 18 - HB2 PRO 57 far 0 100 0 - 7.2-18.7 QG2 THR 92 - HB2 PRO 57 far 0 65 0 - 7.4-10.8 HG2 LYS 76 - HB VAL 71 far 0 77 0 - 7.5-9.0 HB3 LEU 108 - HB2 PRO 57 far 0 99 0 - 7.9-11.3 QD1 LEU 26 - HB VAL 71 far 0 88 0 - 9.3-10.3 QG2 THR 92 - HB VAL 71 far 0 58 0 - 9.3-10.0 Violated in 20 structures by 0.71 A. Peak 8263 from aliabs.peaks (0.88, 1.66, 31.82 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.99: QG2 ILE 56 + HB2 PRO 57 OK 98 99 100 100 4.2-4.7 10621/2.3=79...(28) QD1 LEU 64 + HB2 PRO 57 OK 42 93 45 100 4.3-6.7 2.1/10424=68...(41) QD1 LEU 97 - HB2 PRO 57 far 14 95 15 - 4.3-10.2 QD1 ILE 101 - HB2 PRO 57 far 0 96 0 - 6.5-11.5 QG2 ILE 101 - HB2 PRO 57 far 0 97 0 - 6.7-10.0 QD1 LEU 64 - HB VAL 71 far 0 85 0 - 7.1-7.8 QD1 LEU 97 - HB VAL 71 far 0 87 0 - 9.1-11.6 Violated in 12 structures by 0.08 A. Peak 8264 from aliabs.peaks (0.90, 2.19, 31.82 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 56 + HB3 PRO 57 OK 99 99 100 100 4.1-4.8 10621/2.3=99...(27) HB2 LEU 64 + HB3 PRO 57 OK 81 81 100 100 3.2-7.5 ~10424=90, ~10593=90...(37) HB3 LEU 42 + HB2 MET 46 OK 26 59 45 100 5.6-8.2 ~8151=72, ~10620=66...(11) QD1 ILE 101 - HB3 PRO 57 far 10 100 10 - 6.9-12.1 QG2 ILE 101 - HB3 PRO 57 far 10 99 10 - 7.0-10.8 QD1 LEU 97 - HB3 PRO 57 lone 5 100 55 10 5.7-11.6 1842/10500=7 QD2 LEU 29 - HB3 PRO 57 far 0 68 0 - 8.6-12.2 QG2 ILE 56 - HB2 MET 46 far 0 98 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8265 from aliabs.peaks (0.64, 2.19, 31.82 ppm; 5.14 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 64 + HB3 PRO 57 OK 96 96 100 100 2.0-5.3 10593/1.8=94...(35) QD1 ILE 56 + HB3 PRO 57 OK 45 99 45 100 5.1-7.5 ~10621=59, ~11009=57...(29) QD1 ILE 56 - HB2 MET 46 far 0 98 0 - 8.9-11.4 QD2 LEU 79 - HB2 MET 46 far 0 99 0 - 9.1-11.3 QD2 LEU 64 - HB2 MET 46 far 0 95 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 8266 from aliabs.peaks (1.05, 2.19, 31.82 ppm; 6.80 A): 6 out of 10 assignments used, quality = 1.00: QG2 VAL 53 + HB2 MET 46 OK 84 84 100 100 3.2-5.0 11007/3.0=91...(15) QD2 LEU 116 + HB2 MET 46 OK 75 93 95 85 5.8-8.1 10232/1084=63...(6) QG2 VAL 53 + HB3 PRO 57 OK 63 85 80 93 5.7-8.2 9808/10422=69, ~11612=35...(5) HG3 LYS 114 + HB3 PRO 57 OK 54 99 60 91 5.6-9.8 10265/10589=82...(7) QD2 LEU 69 + HB3 PRO 57 OK 47 65 95 76 4.8-8.2 8464/3.0=49...(6) QG2 THR 110 + HB3 PRO 57 OK 34 100 95 36 6.0-8.1 4.4/10587=24, 9355/10589=13 HG3 LYS 114 - HB2 MET 46 far 15 98 15 - 6.2-11.2 QD2 LEU 116 - HB3 PRO 57 poor 7 95 25 28 7.4-9.8 9355/10589=16...(4) HB2 LEU 116 - HB2 MET 46 far 5 98 5 - 7.0-10.0 HB2 LEU 116 - HB3 PRO 57 far 0 99 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 8267 from aliabs.peaks (0.66, 1.80, 27.60 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 64 + HG2 PRO 57 OK 100 100 100 100 1.9-2.9 11012/1.8=90...(33) QD1 ILE 56 + HG2 PRO 57 OK 49 99 50 100 3.6-6.9 1481/10621=74...(22) HB3 LEU 116 - HG2 PRO 57 far 0 89 0 - 7.3-11.4 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 8270 from aliabs.peaks (0.93, 4.43, 57.91 ppm; 4.11 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 63 + HA ILE 58 OK 100 100 100 100 4.1-4.7 9877=99, 8350/1586=73...(18) QG2 VAL 63 + HA ILE 58 OK 73 73 100 100 3.7-4.2 2.1/9877=76...(17) HB2 LEU 64 - HA ILE 58 far 14 96 15 - 4.7-6.1 QD2 LEU 29 - HA ILE 58 far 0 99 0 - 7.5-10.6 QG1 VAL 53 - HA ILE 58 far 0 99 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 8271 from aliabs.peaks (1.34, 1.73, 38.88 ppm; 4.60 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 60 - HB ILE 58 far 0 100 0 - 7.0-7.4 Violated in 20 structures by 2.55 A. Peak 8272 from aliabs.peaks (0.91, 0.57, 16.74 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.52: QG1 VAL 63 + QG2 ILE 58 OK 52 81 65 100 3.7-4.6 3.2/8281=47, 8350/3.1=43...(34) QG2 ILE 56 - QG2 ILE 58 far 12 81 15 - 4.3-6.1 QD1 ILE 101 - QG2 ILE 58 far 0 89 0 - 5.3-8.1 QG2 ILE 101 - QG2 ILE 58 far 0 85 0 - 5.4-8.2 QD1 LEU 97 - QG2 ILE 58 far 0 90 0 - 5.8-8.5 HB2 LEU 64 - QG2 ILE 58 far 0 99 0 - 5.9-6.9 QD2 LEU 29 - QG2 ILE 58 far 0 95 0 - 7.0-10.5 QG1 VAL 53 - QG2 ILE 58 far 0 68 0 - 8.1-9.9 Violated in 20 structures by 0.80 A. Peak 8273 from aliabs.peaks (1.93, 0.57, 16.74 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.75: HB2 LYS 61 + QG2 ILE 58 OK 75 76 100 99 4.0-4.7 3.0/8279=72, 3.8/8295=56...(12) HB2 MET 59 - QG2 ILE 58 far 12 78 15 - 4.4-5.6 HG2 PRO 12 - QG2 ILE 58 far 5 93 5 - 4.7-15.3 HB3 PRO 98 - QG2 ILE 58 far 0 89 0 - 5.5-11.4 HG3 PRO 12 - QG2 ILE 58 far 0 97 0 - 5.5-15.9 Violated in 20 structures by 0.48 A. Peak 8275 from aliabs.peaks (2.07, 0.57, 16.74 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLN 62 + QG2 ILE 58 OK 93 100 100 93 4.3-4.9 4.0/8294=60, 1.8/8273=43...(8) HB3 LYS 61 + QG2 ILE 58 OK 87 87 100 100 3.9-4.7 1.8/8273=84, 3.0/8279=80...(13) HG3 PRO 98 - QG2 ILE 58 far 0 98 0 - 5.4-9.5 HG2 PRO 98 - QG2 ILE 58 far 0 81 0 - 5.8-9.5 HB2 LEU 26 - QG2 ILE 58 far 0 92 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 8279 from aliabs.peaks (3.61, 0.57, 16.74 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 61 + QG2 ILE 58 OK 98 99 100 100 2.1-2.8 8330=87, 3.0/8295=53...(13) HD3 PRO 12 - QG2 ILE 58 far 0 63 0 - 7.1-17.5 Violated in 0 structures by 0.00 A. Peak 8280 from aliabs.peaks (3.75, 0.57, 16.74 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.91: HA3 GLY 15 + QG2 ILE 58 OK 72 100 85 85 2.0-12.7 8285/3.1=24, 8026=20...(15) HA2 GLY 15 + QG2 ILE 58 OK 68 99 80 85 1.9-11.2 8285/3.1=23, ~8285=17...(15) HA LEU 108 - QG2 ILE 58 far 0 93 0 - 9.3-10.3 Violated in 6 structures by 0.37 A. Peak 8281 from aliabs.peaks (4.01, 0.57, 16.74 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.97: HA VAL 63 + QG2 ILE 58 OK 97 97 100 100 2.8-3.7 8284/3.1=59, 3.2/8272=58...(30) HB THR 107 - QG2 ILE 58 far 0 89 0 - 7.9-9.5 HB3 SER 100 - QG2 ILE 58 far 0 100 0 - 8.7-14.3 HB2 SER 103 - QG2 ILE 58 far 0 100 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 8282 from aliabs.peaks (4.06, 1.73, 38.88 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB THR 107 - HB ILE 58 far 0 60 0 - 9.0-11.2 Violated in 20 structures by 3.32 A. Peak 8284 from aliabs.peaks (4.03, 0.54, 10.83 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 63 + QD1 ILE 58 OK 99 99 100 100 1.8-2.2 1803/8351=58...(18) HA GLN 25 - QD1 ILE 58 far 0 60 0 - 7.0-8.3 HA LYS 24 - QD1 ILE 58 far 0 73 0 - 8.1-10.8 HB THR 107 - QD1 ILE 58 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8285 from aliabs.peaks (3.74, 0.54, 10.83 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.95: HA3 GLY 15 + QD1 ILE 58 OK 79 97 85 96 2.1-10.2 8280/3.1=34, 8026=29...(16) HA2 GLY 15 + QD1 ILE 58 OK 76 100 80 96 2.6-8.8 8280/3.1=32, 1.8/8026=27...(16) HA LEU 108 - QD1 ILE 58 far 0 100 0 - 9.6-10.9 Violated in 3 structures by 0.23 A. Peak 8286 from aliabs.peaks (3.61, 0.54, 10.83 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 61 + QD1 ILE 58 OK 100 100 100 100 4.4-6.2 8279/3.1=98...(15) HD2 PRO 12 - QD1 ILE 58 far 0 71 0 - 6.6-14.2 Violated in 1 structures by 0.04 A. Peak 8287 from aliabs.peaks (2.87, 0.54, 10.83 ppm; 5.60 A): 0 out of 0 assignments used, quality = 0.00: Peak 8289 from aliabs.peaks (2.71, 0.54, 10.83 ppm; 5.57 A): 0 out of 2 assignments used, quality = 0.00: HB3 ASP 13 - QD1 ILE 58 far 15 97 15 - 4.9-13.8 HB3 TYR 115 - QD1 ILE 58 far 0 81 0 - 9.7-12.0 Violated in 18 structures by 2.35 A. Peak 8292 from aliabs.peaks (0.93, 0.54, 10.83 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 63 + QD1 ILE 58 OK 100 100 100 100 2.3-3.1 8350=98, 2.1/8351=68...(26) QG2 VAL 63 + QD1 ILE 58 OK 73 73 100 100 3.0-3.5 2.1/8350=67, 8351=62...(25) QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 5.9-8.7 HB2 LEU 64 - QD1 ILE 58 far 0 96 0 - 5.9-6.8 QG1 VAL 53 - QD1 ILE 58 far 0 99 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 8293 from aliabs.peaks (4.57, 0.57, 16.74 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: HA MET 59 + QG2 ILE 58 OK 99 100 100 99 3.4-3.9 3.0/1568=68, 8302=53...(15) HA PRO 98 - QG2 ILE 58 far 0 81 0 - 6.8-11.8 HA LEU 97 - QG2 ILE 58 far 0 99 0 - 6.9-8.6 Violated in 4 structures by 0.01 A. Peak 8299 from aliabs.peaks (0.86, 1.91, 35.50 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 64 + HB2 MET 59 OK 100 100 100 100 4.0-6.2 ~8374=87, ~10988=84...(23) QD2 LEU 97 + HB2 MET 59 OK 93 93 100 100 1.9-6.0 11016/1.8=100...(21) QG2 ILE 101 + HB2 MET 59 OK 65 65 100 100 3.3-7.6 10140/3.0=52, ~9181=49...(26) QD1 ILE 101 + HB2 MET 59 OK 60 60 100 100 3.5-6.5 ~10140=75, 10177/4.8=45...(28) QG2 ILE 56 - HB2 MET 59 lone 3 71 95 5 5.4-8.2 10608/10154=3 Violated in 0 structures by 0.00 A. Peak 8300 from aliabs.peaks (0.85, 1.78, 35.50 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 97 + HB3 MET 59 OK 95 100 95 100 2.7-6.5 11016=96, 11586/4.8=76...(22) QD1 LEU 64 + HB3 MET 59 OK 93 93 100 99 3.6-5.3 ~8374=61, 3.2/10988=56...(18) QD1 LEU 95 - HB3 MET 59 poor 14 73 70 28 4.1-6.9 941/10627=11, 9072/1.8=7...(5) Violated in 0 structures by 0.00 A. Peak 8301 from aliabs.peaks (0.87, 4.57, 54.70 ppm; 4.37 A): 4 out of 6 assignments used, quality = 0.98: QD1 LEU 97 + HA MET 59 OK 68 81 85 99 3.8-7.2 ~10627=49, ~11016=49...(20) QD1 ILE 101 + HA MET 59 OK 65 83 80 98 3.0-7.3 3.1/10140=66...(19) QG2 ILE 101 + HA MET 59 OK 59 87 70 97 3.1-6.5 10140=80, 10407/1599=23...(19) QD2 LEU 97 + HA MET 59 OK 52 76 70 99 4.4-6.7 10627/3.0=83, ~10109=29...(13) QD1 LEU 64 - HA MET 59 far 0 99 0 - 5.9-7.3 QG2 ILE 56 - HA MET 59 far 0 90 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 8302 from aliabs.peaks (0.58, 4.57, 54.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 58 + HA MET 59 OK 97 97 100 100 3.4-3.9 8293=96, 1568/3.0=84...(16) QD1 LEU 66 - HA MET 59 far 0 76 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 8304 from aliabs.peaks (0.86, 2.35, 32.00 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 97 - HB2 PRO 98 far 15 98 15 - 3.9-6.0 QD1 LEU 64 - HB2 PRO 98 far 0 99 0 - 8.4-11.9 Violated in 18 structures by 1.28 A. Peak 8305 from aliabs.peaks (1.24, 2.35, 32.00 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.87: QG2 THR 99 + HB2 PRO 98 OK 68 68 100 100 4.5-5.2 4.0/3265=64, ~9159=56...(15) HG12 ILE 101 + HB2 PRO 98 OK 58 97 60 100 3.5-6.1 2.1/8304=92, 1.8/9141=75...(38) HG2 LYS 61 - HB2 PRO 98 far 0 95 0 - 5.9-11.1 HB3 LEU 97 - HB2 PRO 98 far 0 78 0 - 6.4-7.1 HG3 LYS 61 - HB2 PRO 98 far 0 83 0 - 6.4-10.0 QG2 THR 107 - HB2 PRO 98 far 0 68 0 - 6.9-11.1 QG2 THR 102 - HB2 PRO 98 far 0 65 0 - 8.9-11.2 Violated in 8 structures by 0.03 A. Peak 8309 from aliabs.peaks (4.56, 3.96, 53.08 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: HA MET 59 + HA ALA 60 OK 100 100 100 100 4.4-4.4 4.9=100 HA LEU 97 - HA ALA 60 poor 20 100 20 - 5.1-9.0 HA PRO 98 - HA ALA 60 far 5 92 5 - 2.5-9.0 Violated in 0 structures by 0.00 A. Peak 8310 from aliabs.peaks (1.59, 3.96, 53.08 ppm; 5.23 A): 2 out of 4 assignments used, quality = 0.98: HD3 LYS 61 + HA ALA 60 OK 92 99 95 98 3.0-6.6 5.2/8333=54, 3.6/8323=52...(8) HD2 LYS 61 + HA ALA 60 OK 73 99 75 98 2.6-6.5 5.2/8333=54, 3.6/8323=52...(9) HB2 LEU 97 - HA ALA 60 far 9 90 10 - 4.8-8.4 HG LEU 108 - HA ALA 60 far 0 87 0 - 8.8-10.7 Violated in 6 structures by 0.03 A. Peak 8311 from aliabs.peaks (4.54, 1.34, 16.46 ppm; 4.06 A): 3 out of 5 assignments used, quality = 0.98: HA LEU 97 + QB ALA 60 OK 85 90 95 99 2.7-5.7 3217/11586=73...(16) HA MET 59 + QB ALA 60 OK 79 81 100 97 4.0-4.1 8309/2.1=47...(15) HA PRO 98 + QB ALA 60 OK 39 100 40 98 1.9-6.1 2.3/10529=58...(10) HA ASP 13 - QB ALA 60 far 0 85 0 - 5.7-20.3 HA HIS 14 - QB ALA 60 far 0 63 0 - 6.9-16.7 Violated in 0 structures by 0.00 A. Peak 8313 from aliabs.peaks (3.42, 1.34, 16.46 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + QB ALA 60 OK 99 99 100 100 1.8-3.8 9145=94, 9125/11586=68...(16) Violated in 0 structures by 0.00 A. Peak 8316 from aliabs.peaks (1.22, 3.96, 53.08 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.85: HG12 ILE 101 + HA ALA 60 OK 85 96 90 98 3.1-6.4 ~10177=65, 2.1/8317=52...(13) QG2 THR 107 - HA ALA 60 far 0 100 0 - 5.8-8.0 HG13 ILE 58 - HA ALA 60 far 0 65 0 - 8.4-9.8 HG12 ILE 58 - HA ALA 60 far 0 81 0 - 9.2-9.8 Violated in 8 structures by 0.21 A. Peak 8317 from aliabs.peaks (0.89, 3.96, 53.08 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.94: QD1 ILE 101 + HA ALA 60 OK 88 99 90 99 2.1-5.0 10177/2.1=92...(13) QG2 ILE 101 + HA ALA 60 OK 48 100 50 97 3.0-7.1 3.2/8316=51...(16) QD1 LEU 97 - HA ALA 60 far 10 99 10 - 4.0-7.2 QD1 LEU 64 - HA ALA 60 far 0 85 0 - 8.4-9.7 QG2 ILE 56 - HA ALA 60 far 0 100 0 - 9.4-10.6 Violated in 3 structures by 0.05 A. Peak 8318 from aliabs.peaks (0.58, 3.96, 53.08 ppm; 6.05 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 58 + HA ALA 60 OK 99 99 100 100 4.7-5.4 8320/2.1=97...(11) Violated in 0 structures by 0.00 A. Peak 8319 from aliabs.peaks (0.89, 1.34, 16.46 ppm; 2.79 A): 3 out of 5 assignments used, quality = 0.95: QD1 ILE 101 + QB ALA 60 OK 92 99 95 98 1.8-5.0 10177=71, 9175/9145=25...(25) QD1 LEU 97 + QB ALA 60 OK 27 99 30 91 1.9-4.9 2.1/11586=52, 11585=39...(15) QG2 ILE 101 + QB ALA 60 OK 21 100 25 85 2.7-6.5 3.1/10177=30...(18) QD1 LEU 64 - QB ALA 60 far 0 85 0 - 6.0-7.1 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.7-8.5 Violated in 4 structures by 0.07 A. Peak 8320 from aliabs.peaks (0.59, 1.34, 16.46 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.84: QG2 ILE 58 + QB ALA 60 OK 84 85 100 100 4.6-5.0 8295/6563=65...(11) QD1 LEU 66 - QB ALA 60 far 0 93 0 - 8.5-10.5 Violated in 9 structures by 0.05 A. Peak 8323 from aliabs.peaks (1.95, 3.96, 53.08 ppm; 4.81 A): 2 out of 5 assignments used, quality = 0.98: HB2 LYS 61 + HA ALA 60 OK 96 97 100 100 3.9-5.6 3.8/1644=74, 3.0/8333=71...(15) HB3 PRO 98 + HA ALA 60 OK 30 100 30 100 1.7-7.9 ~10529=59, ~10394=55...(18) HG2 PRO 12 - HA ALA 60 far 0 100 0 - 7.2-24.5 HG3 PRO 12 - HA ALA 60 far 0 76 0 - 7.5-25.3 HB3 MET 11 - HA ALA 60 far 0 87 0 - 7.7-28.3 Violated in 7 structures by 0.10 A. Peak 8324 from aliabs.peaks (2.05, 3.96, 53.08 ppm; 5.18 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 98 + HA ALA 60 OK 100 100 100 100 3.8-5.6 ~9145=70, ~8313=68...(19) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 2.9-5.9 ~9145=70, ~8313=68...(19) HB3 GLN 62 - HA ALA 60 far 10 96 10 - 5.7-7.5 Violated in 0 structures by 0.00 A. Peak 8325 from aliabs.peaks (1.61, 1.34, 16.46 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.95: HB2 LEU 97 + QB ALA 60 OK 95 100 95 99 2.0-5.5 3.1/11586=77...(15) HD2 LYS 61 - QB ALA 60 far 15 97 15 - 3.3-6.7 HD3 LYS 61 - QB ALA 60 far 14 97 15 - 3.5-6.4 HB3 LEU 64 - QB ALA 60 far 0 78 0 - 6.1-7.6 HG LEU 108 - QB ALA 60 far 0 100 0 - 6.5-8.2 Violated in 12 structures by 0.20 A. Peak 8326 from aliabs.peaks (1.93, 1.34, 16.46 ppm; 3.65 A): 3 out of 7 assignments used, quality = 0.92: HB3 PRO 98 + QB ALA 60 OK 69 90 80 96 2.7-5.6 2.3/8327=53, 3.0/8313=50...(9) HB2 MET 59 + QB ALA 60 OK 55 76 80 90 3.4-4.8 4.8=43, 3.0/8328=28...(12) HB2 LYS 61 + QB ALA 60 OK 41 78 55 96 3.8-5.5 3.8/6563=48...(11) HG2 PRO 12 - QB ALA 60 far 0 95 0 - 4.8-20.6 HG3 PRO 12 - QB ALA 60 far 0 96 0 - 5.5-21.4 HB3 MET 11 - QB ALA 60 far 0 60 0 - 8.0-23.5 QE MET 68 - QB ALA 60 far 0 83 0 - 9.5-11.7 Violated in 2 structures by 0.01 A. Peak 8327 from aliabs.peaks (2.03, 1.34, 16.46 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.87: HG2 PRO 98 + QB ALA 60 OK 82 85 100 96 1.8-3.9 2.3/9145=52...(17) QE MET 59 + QB ALA 60 OK 27 87 35 87 3.4-5.7 10130/11586=34...(12) HB VAL 63 - QB ALA 60 far 0 78 0 - 8.2-8.5 Violated in 2 structures by 0.03 A. Peak 8328 from aliabs.peaks (2.38, 1.34, 16.46 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.90: HG3 MET 59 + QB ALA 60 OK 71 78 100 91 2.4-4.4 10413=32, 1.8/10413=31...(12) HG2 MET 59 + QB ALA 60 OK 66 85 85 91 2.9-5.0 1.8/10413=34, 10413=29...(12) HG3 MET 11 - QB ALA 60 far 0 99 0 - 7.5-22.5 HG2 GLN 25 - QB ALA 60 far 0 99 0 - 7.6-11.6 HG3 GLN 25 - QB ALA 60 far 0 78 0 - 7.6-12.6 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.2-11.0 Violated in 2 structures by 0.03 A. Peak 8330 from aliabs.peaks (0.57, 3.60, 57.58 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA LYS 61 OK 100 100 100 100 2.1-2.8 8279=100, 8295/3.0=58...(13) QD1 ILE 58 - HA LYS 61 far 0 68 0 - 4.4-6.2 Violated in 0 structures by 0.00 A. Peak 8331 from aliabs.peaks (0.59, 1.96, 30.20 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.73: QG2 ILE 58 + HB2 LYS 61 OK 73 73 100 100 4.0-4.7 8332/1.8=76, 8330/3.0=71...(15) Violated in 0 structures by 0.00 A. Peak 8332 from aliabs.peaks (0.55, 2.08, 30.20 ppm; 5.82 A): 2 out of 2 assignments used, quality = 0.99: QG2 ILE 58 + HB3 LYS 61 OK 90 90 100 100 3.9-4.7 8330/3.0=91, 8322/3.8=90...(12) QD1 ILE 58 + HB3 LYS 61 OK 87 97 90 100 5.6-7.9 ~8273=76, 8286/3.0=74...(17) Violated in 0 structures by 0.00 A. Peak 8334 from aliabs.peaks (3.95, 1.25, 25.30 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.97: HA ALA 60 + HG3 LYS 61 OK 88 93 100 96 3.0-4.8 8333/3.8=48, 1644/4.9=47...(12) HA ALA 60 + HG2 LYS 61 OK 70 97 75 96 3.1-5.9 8333/3.8=48, 1644/4.9=47...(13) Violated in 1 structures by 0.00 A. Peak 8335 from aliabs.peaks (0.60, 2.92, 41.80 ppm; 5.46 A): 2 out of 2 assignments used, quality = 0.48: QG2 ILE 58 + HE2 LYS 61 OK 33 60 60 93 4.8-7.3 8331/4.8=53, 8332/4.8=41...(7) QG2 ILE 58 + HE3 LYS 61 OK 22 58 40 93 5.6-7.6 8331/4.8=53, 8332/4.8=41...(7) Violated in 14 structures by 0.26 A. Peak 8336 from aliabs.peaks (0.71, 2.92, 41.80 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from aliabs.peaks (0.90, 2.26, 33.54 ppm; 4.43 A): 1 out of 14 assignments used, quality = 0.22: QD1 ILE 101 + HG2 GLN 62 OK 22 100 25 89 4.7-9.2 10131=80, 10177/9828=28...(6) QD1 LEU 97 - HG2 GLN 62 far 15 100 15 - 4.6-9.0 QD1 LEU 97 - HG3 GLN 62 poor 13 100 30 42 4.7-8.3 11585/9852=26...(7) QD1 ILE 101 - HG3 GLN 62 far 5 100 5 - 4.9-8.4 QD2 LEU 29 - HG3 GLN 62 far 0 71 0 - 5.3-9.8 HB2 LEU 64 - HG3 GLN 62 far 0 83 0 - 5.5-9.4 QG2 VAL 80 - HB3 MET 113 far 0 59 0 - 5.7-8.6 QG2 ILE 136 - HB3 MET 113 far 0 60 0 - 5.8-7.5 QG2 ILE 101 - HG2 GLN 62 far 0 99 0 - 5.9-11.3 QG2 ILE 56 - HG3 GLN 62 far 0 98 0 - 6.5-9.3 HB2 LEU 64 - HG2 GLN 62 far 0 83 0 - 6.5-9.7 QD2 LEU 29 - HG2 GLN 62 far 0 71 0 - 6.6-11.2 QG2 ILE 101 - HG3 GLN 62 far 0 99 0 - 6.7-10.6 QG2 ILE 56 - HG2 GLN 62 far 0 98 0 - 7.5-8.7 Violated in 20 structures by 2.05 A. Peak 8345 from aliabs.peaks (0.61, 2.26, 33.54 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.73: QD1 LEU 132 + HB3 MET 113 OK 54 54 100 100 3.1-5.5 ~10301=97, ~9325=87...(23) QD2 LEU 79 + HB3 MET 113 OK 41 41 100 100 2.0-5.4 ~8543=88, 9319/3.0=80...(22) QD1 LEU 66 - HB3 MET 113 far 0 54 0 - 7.9-9.4 QD1 LEU 66 - HG3 GLN 62 far 0 95 0 - 8.3-13.2 QD1 LEU 66 - HG2 GLN 62 far 0 94 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 8348 from aliabs.peaks (0.56, 4.02, 62.82 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + HA VAL 63 OK 94 95 100 100 2.8-3.7 8281=63, 3.1/8284=51...(30) QD1 ILE 58 + HA VAL 63 OK 93 93 100 100 1.8-2.2 8284=90, 8350/1798=55...(19) QG2 ILE 58 - HB3 SER 100 far 0 83 0 - 8.7-14.3 QG2 ILE 58 - HB2 SER 103 far 0 59 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 8349 from aliabs.peaks (0.56, 2.00, 31.91 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HB VAL 63 OK 98 98 100 100 3.9-4.8 8272/2.1=81, 8281/3.0=63...(31) QD1 ILE 58 + HB VAL 63 OK 87 87 100 100 1.8-2.2 8350/2.1=86, 8351/2.1=85...(19) Violated in 0 structures by 0.00 A. Peak 8350 from aliabs.peaks (0.55, 0.93, 21.61 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.98: QD1 ILE 58 + QG1 VAL 63 OK 98 99 100 99 2.3-3.1 8351/2.1=61, 8292=53...(23) QG2 ILE 58 - QG1 VAL 63 far 4 85 5 - 3.7-4.6 QD1 LEU 42 - QG1 VAL 53 far 0 58 0 - 5.0-6.9 QD1 ILE 58 - QG1 VAL 53 far 0 55 0 - 6.4-8.1 QG2 ILE 58 - QG1 VAL 53 far 0 43 0 - 8.1-9.9 Violated in 1 structures by 0.00 A. Peak 8351 from aliabs.peaks (0.54, 0.95, 20.53 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 58 + QG2 VAL 63 OK 100 100 100 100 3.0-3.5 8350/2.1=68...(26) QG2 ILE 58 - QG2 VAL 63 far 0 68 0 - 4.5-5.2 QD1 LEU 42 - QG2 VAL 63 far 0 100 0 - 8.5-10.5 Violated in 12 structures by 0.08 A. Peak 8352 from aliabs.peaks (1.65, 0.95, 20.53 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.73: HB3 LEU 64 + QG2 VAL 63 OK 73 76 100 97 3.6-4.1 3.0/8353=59, 3.8/1807=33...(14) HB3 LEU 26 - QG2 VAL 63 far 15 100 15 - 1.8-5.5 HB2 PRO 57 - QG2 VAL 63 far 0 99 0 - 4.6-6.3 HB2 LEU 95 - QG2 VAL 63 far 0 93 0 - 6.2-9.9 HD2 LYS 24 - QG2 VAL 63 far 0 76 0 - 6.8-10.4 HB2 MET 68 - QG2 VAL 63 far 0 83 0 - 8.4-9.0 HB2 LYS 114 - QG2 VAL 63 far 0 100 0 - 9.0-11.4 Violated in 16 structures by 0.16 A. Peak 8353 from aliabs.peaks (1.15, 0.95, 20.53 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.93: HG LEU 64 + QG2 VAL 63 OK 93 100 100 93 3.7-4.3 3.0/8352=51, 1834=36...(10) QD1 LEU 69 - QG2 VAL 63 far 0 63 0 - 6.6-7.2 QG2 THR 92 - QG2 VAL 63 far 0 99 0 - 8.2-9.7 Violated in 20 structures by 0.50 A. Peak 8354 from aliabs.peaks (1.27, 4.02, 62.82 ppm; 4.08 A): 4 out of 15 assignments used, quality = 1.00: QG2 THR 99 + HB3 SER 100 OK 92 92 100 100 3.0-4.1 10118=100, 10119/1.8=78...(5) HG13 ILE 58 + HA VAL 63 OK 76 76 100 100 2.4-4.9 2.1/8284=88, 3.2/8281=60...(20) HG12 ILE 58 + HA VAL 63 OK 60 60 100 100 3.2-4.5 2.1/8284=88, 3.2/8281=60...(19) QG2 THR 102 + HB2 SER 103 OK 46 68 85 80 3.6-6.2 10187/3.0=54, ~10152=28...(5) QB ALA 104 - HB3 SER 100 far 0 59 0 - 5.2-8.7 QB ALA 104 - HB2 SER 103 far 0 41 0 - 5.4-5.8 HG3 LYS 61 - HB3 SER 100 far 0 89 0 - 6.2-13.4 QG2 THR 102 - HB3 SER 100 far 0 92 0 - 7.1-9.0 HG2 LYS 61 - HB3 SER 100 far 0 80 0 - 7.3-14.8 HB3 LEU 97 - HA VAL 63 far 0 99 0 - 7.6-11.9 HB3 LEU 97 - HB3 SER 100 far 0 90 0 - 7.7-11.4 HG3 LYS 61 - HA VAL 63 far 0 99 0 - 8.9-10.3 HG2 LYS 61 - HA VAL 63 far 0 92 0 - 9.0-10.3 QB ALA 104 - HA VAL 63 far 0 71 0 - 9.4-11.7 QG2 THR 99 - HB2 SER 103 far 0 68 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 8355 from aliabs.peaks (1.86, 4.02, 62.82 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 144 - HB2 SER 103 far 0 64 0 - 6.1-19.6 HB3 LYS 93 - HB3 SER 100 far 0 55 0 - 9.2-15.8 HB2 LYS 93 - HB3 SER 100 far 0 69 0 - 9.2-16.8 HB3 ARG 140 - HB2 SER 103 far 0 35 0 - 9.4-13.3 Violated in 20 structures by 4.91 A. Peak 8356 from aliabs.peaks (1.16, 2.00, 31.91 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.45: HG12 ILE 56 + HB VAL 63 OK 45 60 80 94 3.9-6.6 ~11202=42, ~9866=41...(12) HG LEU 64 - HB VAL 63 far 0 99 0 - 6.4-7.2 QG2 THR 18 - HB VAL 63 far 0 68 0 - 6.4-13.9 QD1 LEU 69 - HB VAL 63 far 0 78 0 - 9.5-10.2 Violated in 11 structures by 0.51 A. Peak 8358 from aliabs.peaks (3.75, 0.95, 20.53 ppm; 4.37 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 15 - QG2 VAL 63 far 0 100 0 - 5.5-10.6 HA2 GLY 15 - QG2 VAL 63 far 0 98 0 - 5.8-9.4 HA LEU 108 - QG2 VAL 63 far 0 90 0 - 8.4-9.3 Violated in 20 structures by 2.11 A. Peak 8360 from aliabs.peaks (2.39, 0.95, 20.53 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.97: HG3 GLN 25 + QG2 VAL 63 OK 90 96 95 99 2.3-4.3 2.9/9829=57, 2.9/9830=53...(29) HG2 GLN 25 + QG2 VAL 63 OK 66 89 75 99 1.9-4.8 2.9/9829=57, 2.9/9830=53...(29) HG2 MET 59 - QG2 VAL 63 far 0 98 0 - 4.7-8.4 HG3 MET 59 - QG2 VAL 63 far 0 96 0 - 5.6-8.6 Violated in 4 structures by 0.05 A. Peak 8361 from aliabs.peaks (2.37, 0.93, 21.61 ppm; 3.69 A): 2 out of 12 assignments used, quality = 1.00: HG2 GLN 25 + QG1 VAL 63 OK 100 100 100 100 1.8-3.8 2.9/9873=59, 10586=39...(25) HG3 GLN 25 + QG1 VAL 63 OK 62 65 95 100 1.9-4.6 2.9/9873=59, 8360/2.1=39...(25) HG2 MET 46 - QG1 VAL 53 far 0 32 0 - 5.3-6.8 HG2 MET 59 - QG1 VAL 63 far 0 73 0 - 5.5-8.7 HG3 MET 59 - QG1 VAL 63 far 0 65 0 - 5.9-8.9 HB2 GLN 47 - QG1 VAL 53 far 0 47 0 - 6.2-7.4 HG3 GLN 25 - QG1 VAL 53 far 0 31 0 - 7.4-12.0 HG3 MET 11 - QG1 VAL 53 far 0 58 0 - 7.8-22.7 HG2 GLN 25 - QG1 VAL 53 far 0 58 0 - 7.8-12.1 HG3 MET 11 - QG1 VAL 63 far 0 100 0 - 8.3-15.9 HB2 PRO 98 - QG1 VAL 63 far 0 65 0 - 8.5-12.8 HG2 MET 59 - QG1 VAL 53 far 0 35 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 8362 from aliabs.peaks (4.43, 0.95, 20.53 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 58 + QG2 VAL 63 OK 100 100 100 100 3.7-4.2 9877/2.1=85, 8363/2.1=83...(20) HA PRO 57 - QG2 VAL 63 poor 18 90 20 - 5.2-6.3 HB THR 18 - QG2 VAL 63 far 0 100 0 - 6.2-14.9 HA ASP 40 - QG2 VAL 63 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 8363 from aliabs.peaks (4.42, 2.00, 31.91 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.85: HA ILE 58 + HB VAL 63 OK 85 85 100 100 3.4-4.1 11303/2.1=63...(16) HA PRO 57 - HB VAL 63 far 0 100 0 - 5.7-6.9 HB THR 18 - HB VAL 63 far 0 85 0 - 6.2-15.5 Violated in 2 structures by 0.01 A. Peak 8364 from aliabs.peaks (4.44, 4.02, 62.82 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 58 + HA VAL 63 OK 100 100 100 100 1.6-1.9 10955=98, 1586/8284=53...(17) HA PRO 57 - HA VAL 63 far 0 78 0 - 5.1-5.6 HB THR 18 - HA VAL 63 far 0 100 0 - 7.4-16.7 Violated in 0 structures by 0.00 A. Peak 8367 from aliabs.peaks (7.82, 0.95, 20.53 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 8368 from aliabs.peaks (2.07, 1.63, 42.22 ppm; 5.30 A): 1 out of 7 assignments used, quality = 0.47: HB2 LEU 26 + HB3 LEU 26 OK 47 47 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HB3 LEU 64 far 5 98 5 - 6.1-13.3 HG2 PRO 98 - HB3 LEU 64 far 4 81 5 - 6.2-12.8 HA ARG 35 - HB3 LEU 26 far 0 56 0 - 6.4-9.9 HB3 GLN 62 - HB3 LEU 26 far 0 55 0 - 7.2-14.1 HB3 GLN 62 - HB3 LEU 64 far 0 100 0 - 7.3-9.0 HB2 LEU 26 - HB3 LEU 64 far 0 92 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 8369 from aliabs.peaks (3.72, 0.65, 25.42 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 108 + QD2 LEU 64 OK 95 96 100 99 2.8-3.8 10224/8478=52, 11017=48...(16) HA THR 107 - QD2 LEU 64 far 0 97 0 - 5.8-6.9 HA ILE 91 - QD2 LEU 64 far 0 97 0 - 8.2-9.4 HA3 GLY 15 - QD2 LEU 64 far 0 63 0 - 8.7-15.0 HA2 GLY 15 - QD2 LEU 64 far 0 85 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 8370 from aliabs.peaks (3.39, 0.65, 25.42 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.86: HD3 PRO 57 + QD2 LEU 64 OK 73 73 100 100 3.9-4.8 2.3/11012=88...(36) HB3 TYR 112 + QD2 LEU 64 OK 49 90 70 78 4.0-7.0 4.0/9299=51, 2.7/4713=29...(5) HD2 PRO 98 - QD2 LEU 64 far 0 57 0 - 6.0-10.0 Violated in 0 structures by 0.00 A. Peak 8372 from aliabs.peaks (2.78, 0.65, 25.42 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 111 + QD2 LEU 64 OK 100 100 100 100 1.9-4.4 1.8/8373=83...(18) HE2 LYS 114 - QD2 LEU 64 far 0 83 0 - 5.7-9.3 Violated in 5 structures by 0.05 A. Peak 8373 from aliabs.peaks (2.14, 0.65, 25.42 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.84: HG2 GLN 111 + QD2 LEU 64 OK 84 89 95 99 2.7-4.8 1.8/8372=65...(20) HB VAL 73 - QD2 LEU 64 far 0 73 0 - 8.1-8.6 HB VAL 53 - QD2 LEU 64 far 0 92 0 - 8.4-10.2 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 8.5-9.6 Violated in 3 structures by 0.10 A. Peak 8374 from aliabs.peaks (2.40, 0.65, 25.42 ppm; 4.07 A): 1 out of 7 assignments used, quality = 0.64: HG2 MET 59 + QD2 LEU 64 OK 64 100 65 99 3.6-6.7 3.4/11013=64...(30) HG3 MET 59 - QD2 LEU 64 far 10 100 10 - 4.1-6.7 HB ILE 91 - QD2 LEU 64 far 0 99 0 - 6.5-7.9 QE MET 46 - QD2 LEU 64 far 0 76 0 - 6.6-8.2 HG2 GLN 25 - QD2 LEU 64 far 0 65 0 - 7.2-10.0 HG3 GLN 25 - QD2 LEU 64 far 0 100 0 - 7.3-9.2 HG2 MET 46 - QD2 LEU 64 far 0 100 0 - 9.2-11.7 Violated in 16 structures by 0.72 A. Peak 8376 from aliabs.peaks (3.69, 0.87, 22.38 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.39: HA THR 92 + QD2 LEU 97 OK 39 41 95 100 3.5-5.4 9116/2.1=63, 3.0/9122=50...(40) HA THR 92 - QD1 LEU 64 poor 11 71 60 27 4.3-5.8 9116/3228=9, 9067/941=8...(5) HA ILE 91 - QD1 LEU 64 far 0 76 0 - 6.4-7.5 HA THR 107 - QD1 LEU 64 far 0 78 0 - 7.0-8.3 HA ILE 91 - QD2 LEU 97 far 0 44 0 - 7.2-9.0 HA THR 107 - QD2 LEU 97 far 0 46 0 - 7.9-9.8 Violated in 4 structures by 0.09 A. Peak 8378 from aliabs.peaks (2.39, 0.87, 22.38 ppm; 3.53 A): 3 out of 12 assignments used, quality = 0.91: HG2 MET 59 + QD2 LEU 97 OK 60 67 90 99 1.8-5.1 3.0/10627=61...(28) HG3 MET 59 + QD2 LEU 97 OK 55 66 85 99 1.9-5.4 3.0/10627=61...(28) HG2 MET 59 + QD1 LEU 64 OK 48 100 50 95 3.6-6.5 8374/2.1=54, ~11013=25...(25) HG3 MET 59 - QD1 LEU 64 far 15 99 15 - 4.1-7.2 HB ILE 91 - QD1 LEU 64 far 0 97 0 - 5.1-6.5 HG3 GLN 25 - QD2 LEU 97 far 0 66 0 - 5.3-12.0 HG2 GLN 25 - QD2 LEU 97 far 0 44 0 - 6.0-11.9 HB ILE 91 - QD2 LEU 97 far 0 62 0 - 6.0-7.9 HG3 GLN 25 - QD1 LEU 64 far 0 99 0 - 6.1-8.6 HG2 GLN 25 - QD1 LEU 64 far 0 76 0 - 6.3-8.7 QE MET 46 - QD1 LEU 64 far 0 65 0 - 8.2-9.8 HG3 MET 11 - QD2 LEU 97 far 0 46 0 - 9.4-20.4 Violated in 4 structures by 0.02 A. Peak 8381 from aliabs.peaks (0.96, 2.48, 38.87 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 29 + HB2 ASP 65 OK 95 95 100 100 1.8-3.4 8065=91, 2.1/8066=75...(19) QG2 VAL 63 - HB2 ASP 65 far 10 97 10 - 4.7-6.1 HG3 ARG 35 - HB2 ASP 65 far 0 100 0 - 5.9-10.5 QG2 ILE 91 - HB2 ASP 65 far 0 83 0 - 6.3-8.1 HB2 LEU 39 - HB2 ASP 65 far 0 92 0 - 7.7-10.3 QG1 VAL 53 - HB2 ASP 65 far 0 60 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 8382 from aliabs.peaks (0.80, 2.48, 38.87 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 95 + HB2 ASP 65 OK 100 100 100 100 1.8-4.3 8730/1.8=96...(16) QD2 LEU 72 - HB2 ASP 65 far 5 99 5 - 5.5-8.4 QD1 LEU 72 - HB2 ASP 65 far 0 60 0 - 6.6-9.7 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 8383 from aliabs.peaks (0.94, 3.04, 38.87 ppm; 4.53 A): 2 out of 19 assignments used, quality = 0.74: QD2 LEU 29 + HB3 ASP 65 OK 68 85 80 100 1.9-5.8 8066/1.8=72, ~8065=70...(21) QD2 LEU 29 + HB2 PHE 67 OK 20 30 75 91 3.5-7.3 10536/1.8=41...(13) HG3 ARG 35 - HB2 PHE 67 poor 7 28 75 32 2.1-6.2 11527/1.8=10, ~10802=8...(7) QD2 LEU 29 - HB2 TYR 27 far 5 45 10 - 5.2-6.5 HB2 LEU 64 - HB3 ASP 65 far 4 73 5 - 5.2-6.5 QG2 VAL 63 - HB3 ASP 65 far 0 96 0 - 5.5-6.2 HG3 ARG 35 - HB2 TYR 27 far 0 42 0 - 5.7-9.5 QG2 ILE 91 - HB3 ASP 65 far 0 100 0 - 5.7-7.7 QG1 VAL 63 - HB3 ASP 65 far 0 97 0 - 6.3-7.7 HG3 ARG 35 - HB3 ASP 65 far 0 81 0 - 6.8-11.0 QG2 VAL 63 - HB2 TYR 27 far 0 55 0 - 6.9-8.7 QG1 VAL 63 - HB2 TYR 27 far 0 56 0 - 6.9-9.5 QG2 VAL 63 - HB2 PHE 67 far 0 36 0 - 7.5-8.6 QG2 ILE 91 - HB2 PHE 67 far 0 41 0 - 8.3-9.4 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 8.3-11.0 QG1 VAL 63 - HB2 PHE 67 far 0 37 0 - 8.7-10.1 QG1 VAL 53 - HB2 PHE 67 far 0 40 0 - 8.8-11.8 HB2 LEU 64 - HB2 PHE 67 far 0 25 0 - 9.2-11.2 QG1 VAL 53 - HB2 TYR 27 far 0 59 0 - 9.5-12.4 Violated in 2 structures by 0.08 A. Peak 8384 from aliabs.peaks (0.80, 3.04, 38.87 ppm; 4.70 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.8-3.2 8730=87, 8382/1.8=87...(20) QD2 LEU 72 - HB3 ASP 65 poor 19 100 30 63 5.2-7.7 8424/8450=36...(8) QD2 LEU 95 - HB2 PHE 67 far 2 41 5 - 5.2-7.6 QD1 LEU 72 - HB3 ASP 65 far 0 68 0 - 5.6-9.0 QD2 LEU 72 - HB2 PHE 67 far 0 40 0 - 6.5-9.8 QG2 VAL 73 - HB3 ASP 65 far 0 76 0 - 7.3-9.3 QG2 THR 74 - HB2 PHE 67 far 0 41 0 - 8.8-9.3 QD1 LEU 72 - HB2 PHE 67 far 0 22 0 - 8.9-10.4 QG2 VAL 73 - HB2 PHE 67 far 0 26 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8385 from aliabs.peaks (1.73, 4.36, 52.38 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.31: HB3 LEU 95 + HA ASP 65 OK 31 63 50 100 4.6-8.2 ~8730=51, ~8730=51...(18) HG LEU 95 - HA ASP 65 far 0 63 0 - 6.3-7.8 Violated in 12 structures by 0.92 A. Peak 8386 from aliabs.peaks (1.16, 4.36, 52.38 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.92: HG LEU 64 + HA ASP 65 OK 92 95 100 97 3.9-4.3 9852/3.0=43...(12) QD1 LEU 69 - HA ASP 65 far 0 89 0 - 5.4-6.6 HG12 ILE 56 - HA ASP 65 far 0 73 0 - 5.5-9.8 QG2 THR 92 - HA ASP 65 far 0 100 0 - 8.4-10.1 HB3 LEU 108 - HA ASP 65 far 0 60 0 - 9.2-12.2 Violated in 20 structures by 0.16 A. Peak 8387 from aliabs.peaks (0.97, 4.36, 52.38 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HA ASP 65 OK 100 100 100 100 1.8-2.8 8062=100, 8065/3.0=60...(23) QG2 VAL 63 + HA ASP 65 OK 73 81 100 90 3.5-4.0 10906/10902=38...(11) HG3 ARG 35 - HA ASP 65 far 0 96 0 - 6.4-10.3 HB2 LEU 39 - HA ASP 65 far 0 100 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 8388 from aliabs.peaks (0.69, 4.36, 52.38 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 66 + HA ASP 65 OK 100 100 100 100 3.5-6.0 1914/6634=89...(10) QD2 LEU 39 + HA ASP 65 OK 99 100 100 99 4.1-5.5 8121/10818=85...(9) HB3 LEU 116 - HA ASP 65 far 0 85 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 8390 from aliabs.peaks (1.01, 3.84, 56.99 ppm; 3.75 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 69 + HA LEU 66 OK 99 99 100 99 2.5-3.0 8462=78, 8478/11154=51...(12) QD1 LEU 116 + HA LEU 66 OK 99 99 100 100 1.9-3.3 9372=73, 9393/1907=59...(25) QD2 LEU 116 + HA LEU 66 OK 82 83 100 99 3.1-4.5 2.1/9372=60...(23) QG2 VAL 53 - HA LEU 66 far 0 93 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 8391 from aliabs.peaks (0.99, 1.58, 43.18 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + HB2 LEU 66 OK 96 96 100 100 3.4-4.6 2.1/11090=99...(30) HB2 LEU 39 + HB2 LEU 66 OK 93 93 100 100 4.3-7.1 3.2/11496=97, ~11497=85...(37) QD1 LEU 29 + HB2 LEU 66 OK 89 90 100 99 3.0-4.9 8070/3.9=81, 8407/4.4=56...(10) QD2 LEU 69 + HB2 LEU 66 OK 68 68 100 100 4.8-5.7 ~1881=73, ~1881=71...(20) Violated in 0 structures by 0.00 A. Peak 8392 from aliabs.peaks (0.98, 1.47, 43.18 ppm; 5.27 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 29 + HB3 LEU 66 OK 92 100 95 97 4.2-6.2 8070/3.9=71, 8061/3.0=43...(11) QD1 LEU 116 + HB3 LEU 66 OK 60 60 100 100 2.0-3.9 ~11090=77, ~11089=54...(33) HB2 LEU 39 + HB3 LEU 66 OK 60 100 60 100 5.2-7.0 3.2/11497=68, ~11496=64...(37) HG3 ARG 35 - HB3 LEU 66 far 5 93 5 - 5.3-11.4 QG2 VAL 63 - HB3 LEU 66 far 4 76 5 - 6.1-7.2 QG2 THR 51 - HB3 LEU 66 far 0 99 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 8393 from aliabs.peaks (7.51, 3.84, 56.99 ppm; 6.31 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + HA LEU 66 OK 99 99 100 100 3.9-4.4 8482/1907=93...(13) Violated in 0 structures by 0.00 A. Peak 8396 from aliabs.peaks (6.27, 4.20, 58.65 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.78: QE PHE 38 + HA PHE 67 OK 78 78 100 99 2.0-3.1 2.2/9868=82, 8397/2.8=53...(14) Violated in 0 structures by 0.00 A. Peak 8400 from aliabs.peaks (4.33, 0.69, 24.82 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.91: HA ILE 56 + QD2 LEU 66 OK 91 92 100 100 3.7-4.8 3.2/9901=84, 3.8/8402=59...(14) HA TYR 70 - QD2 LEU 66 far 0 87 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 8402 from aliabs.peaks (3.34, 0.69, 24.82 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.76: HD2 PRO 57 + QD2 LEU 66 OK 76 76 100 100 2.6-4.2 4.2/9901=67, 3.8/8400=55...(16) HB3 PHE 38 - QD2 LEU 66 far 0 100 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 8403 from aliabs.peaks (2.98, 0.69, 24.82 ppm; 5.03 A): 0 out of 4 assignments used, quality = 0.00: HB2 HIS 14 - QD2 LEU 66 far 0 97 0 - 7.4-17.6 HB3 TYR 27 - QD2 LEU 66 far 0 92 0 - 8.3-10.4 HB2 ASP 30 - QD2 LEU 66 far 0 96 0 - 9.4-12.4 HA VAL 71 - QD2 LEU 66 far 0 100 0 - 10.0-10.6 Violated in 20 structures by 3.22 A. Peak 8404 from aliabs.peaks (2.70, 0.69, 24.82 ppm; 5.56 A): 3 out of 5 assignments used, quality = 0.98: HB3 TYR 115 + QD2 LEU 66 OK 93 93 100 100 2.4-4.8 9897/2.1=97, 1.8/8403=95...(29) HB2 PHE 43 + QD2 LEU 66 OK 67 87 80 97 5.6-8.1 4.5/8394=71, 5.8/8395=55...(7) HB3 TYR 70 + QD2 LEU 66 OK 24 73 70 46 5.7-7.0 ~4693=17, 9374/3889=14...(6) HB3 MET 46 - QD2 LEU 66 far 8 83 10 - 6.3-9.0 HB3 GLU 120 - QD2 LEU 66 far 0 81 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 8405 from aliabs.peaks (0.35, 0.69, 24.82 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 66 OK 100 100 100 100 2.1-4.3 8405=100, 9859/2.1=66...(20) HG2 LYS 123 - QD2 LEU 66 far 0 99 0 - 8.9-13.7 QD1 ILE 91 - QD2 LEU 66 far 0 100 0 - 9.4-10.7 Violated in 1 structures by 0.02 A. Peak 8412 from aliabs.peaks (1.02, 4.20, 58.65 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 116 + HA PHE 67 OK 93 95 100 98 3.3-4.8 10222/3.7=56...(15) QD1 LEU 116 + HA PHE 67 OK 90 92 100 98 3.8-4.9 9399/6700=51...(15) QD2 LEU 69 - HA PHE 67 far 0 100 0 - 6.3-6.7 QD2 LEU 69 - HA LYS 93 far 0 57 0 - 9.3-10.5 QG2 VAL 53 - HA PHE 67 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 8413 from aliabs.peaks (0.72, 4.20, 58.65 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.76: QD2 LEU 39 + HA PHE 67 OK 76 76 100 100 2.3-3.5 8904=73, 8118/3.0=51...(28) QD2 LEU 87 - HA LYS 93 far 0 55 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 8414 from aliabs.peaks (6.82, 1.91, 15.03 ppm; 5.67 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 67 + QE MET 68 OK 93 93 100 100 3.0-3.9 8524/8426=90...(20) H LYS 76 - QE MET 68 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 8415 from aliabs.peaks (6.82, 2.54, 31.81 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.93: QD PHE 67 + HG3 MET 68 OK 93 93 100 100 3.6-5.1 8414/1996=88...(17) Violated in 0 structures by 0.00 A. Peak 8417 from aliabs.peaks (6.84, 2.43, 31.81 ppm; 5.21 A): 1 out of 4 assignments used, quality = 0.98: QD PHE 67 + HG2 MET 68 OK 98 98 100 100 2.0-3.4 8415/1.8=86...(19) HD2 HIS 14 - HG2 MET 11 far 0 53 0 - 8.2-14.9 QD PHE 67 - HB3 PRO 33 far 0 97 0 - 8.8-9.8 HZ PHE 23 - HG2 MET 11 far 0 60 0 - 8.9-27.9 Violated in 0 structures by 0.00 A. Peak 8420 from aliabs.peaks (4.27, 1.91, 15.03 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 95 + QE MET 68 OK 100 100 100 100 2.7-5.1 10942/1995=98...(11) HB THR 92 - QE MET 68 far 0 76 0 - 8.1-9.3 HB THR 99 - QE MET 68 far 0 99 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 8421 from aliabs.peaks (3.97, 1.91, 15.03 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.97: HA3 GLY 94 + QE MET 68 OK 96 96 100 100 3.0-4.6 1.8/8451=99...(10) HA LEU 29 + QE MET 68 OK 37 73 80 63 5.4-9.6 10847/1995=47, ~10607=22...(4) HA GLU 75 - QE MET 68 far 0 97 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 8422 from aliabs.peaks (2.96, 1.91, 15.03 ppm; 4.87 A): 3 out of 5 assignments used, quality = 1.00: HB3 PHE 67 + QE MET 68 OK 91 96 95 100 4.8-6.0 2.6/8414=87...(15) HA VAL 71 + QE MET 68 OK 90 90 100 100 4.8-5.3 3.2/8425=93, 3.2/8426=87...(14) HB2 ASP 30 + QE MET 68 OK 48 99 55 88 4.1-6.7 1.8/8450=80, ~8446=20...(5) HE3 LYS 93 - QE MET 68 far 0 73 0 - 8.3-11.8 HE2 LYS 93 - QE MET 68 far 0 93 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 8423 from aliabs.peaks (1.17, 1.91, 15.03 ppm; 5.09 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 69 + QE MET 68 OK 96 96 100 100 4.6-5.8 9914/1996=68...(20) HB2 LEU 72 + QE MET 68 OK 93 93 100 100 4.8-5.3 3.1/9943=89, 3.4/8454=85...(15) QG2 THR 92 - QE MET 68 far 0 97 0 - 7.1-8.0 QD1 LEU 26 - QE MET 68 far 0 60 0 - 7.3-8.7 HG2 LYS 76 - QE MET 68 far 0 100 0 - 7.3-8.3 HG LEU 64 - QE MET 68 far 0 87 0 - 8.2-8.9 HB3 LEU 108 - QE MET 68 far 0 73 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 8424 from aliabs.peaks (0.77, 1.91, 15.03 ppm; 2.73 A): 3 out of 8 assignments used, quality = 0.97: QD2 LEU 72 + QE MET 68 OK 83 89 100 94 1.7-3.0 2.1/9910=42, 9949=25...(19) QD1 LEU 72 + QE MET 68 OK 68 100 75 91 2.4-3.7 9910=52, 10171/8425=29...(13) QD2 LEU 95 + QE MET 68 OK 52 76 75 91 2.9-4.4 8427/1996=38...(18) QG2 VAL 73 - QE MET 68 far 0 100 0 - 6.0-6.4 QD1 LEU 108 - QE MET 68 far 0 98 0 - 6.4-8.8 QD2 LEU 108 - QE MET 68 far 0 92 0 - 6.4-7.6 QG2 THR 74 - QE MET 68 far 0 68 0 - 7.0-7.4 QD1 LEU 79 - QE MET 68 far 0 71 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 8425 from aliabs.peaks (0.59, 1.91, 15.03 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 71 + QE MET 68 OK 99 99 100 100 2.4-3.0 8514=78, 2.1/8426=64...(19) QD1 LEU 66 - QE MET 68 far 0 92 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 8426 from aliabs.peaks (0.24, 1.91, 15.03 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QE MET 68 OK 100 100 100 100 2.6-3.2 8520=99, 2.1/8425=89...(17) Violated in 0 structures by 0.00 A. Peak 8427 from aliabs.peaks (0.77, 2.54, 31.81 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.65: QD2 LEU 95 + HG3 MET 68 OK 65 68 100 95 1.9-3.5 8428/1.8=55, 10095=29...(24) QD2 LEU 72 - HG3 MET 68 far 0 83 0 - 4.5-6.1 QD1 LEU 72 - HG3 MET 68 far 0 100 0 - 4.5-7.5 QD2 LEU 108 - HG3 MET 68 far 0 96 0 - 7.3-8.3 QD1 LEU 108 - HG3 MET 68 far 0 99 0 - 7.3-10.0 QG2 VAL 73 - HG3 MET 68 far 0 100 0 - 8.4-8.8 Violated in 9 structures by 0.13 A. Peak 8428 from aliabs.peaks (0.78, 2.43, 31.81 ppm; 3.30 A): 1 out of 7 assignments used, quality = 0.91: QD2 LEU 95 + HG2 MET 68 OK 91 92 100 99 2.8-4.1 8427/1.8=76, 9076=43...(29) QD2 LEU 72 - HG2 MET 68 far 0 98 0 - 4.4-6.8 QD1 LEU 72 - HG2 MET 68 far 0 96 0 - 5.5-7.6 QD2 LEU 108 - HG2 MET 68 far 0 76 0 - 7.9-9.0 QD1 LEU 108 - HG2 MET 68 far 0 89 0 - 8.1-10.7 QG2 VAL 73 - HG2 MET 68 far 0 98 0 - 8.3-8.6 QG2 THR 74 - HG2 MET 68 far 0 87 0 - 9.5-9.9 Violated in 18 structures by 0.48 A. Peak 8429 from aliabs.peaks (0.78, 1.82, 30.27 ppm; 3.97 A): 3 out of 14 assignments used, quality = 1.00: QD2 LEU 95 + HB3 MET 68 OK 92 92 100 100 1.8-2.3 8427/2.9=75, 8428/2.9=72...(28) QD2 LEU 72 + HB3 MET 68 OK 88 98 95 94 3.8-6.2 8430/1.8=39, 8424/4.2=37...(17) QG1 VAL 80 + HB VAL 80 OK 58 58 100 100 2.1-2.1 2.1=100 QD1 LEU 72 - HB3 MET 68 far 5 96 5 - 4.3-7.2 QD1 LEU 79 - HB VAL 80 far 4 75 5 - 4.1-6.2 QD2 LEU 126 - HB VAL 80 far 0 58 0 - 5.7-8.3 QD2 LEU 108 - HB3 MET 68 far 0 76 0 - 5.8-6.9 QD1 LEU 108 - HB3 MET 68 far 0 89 0 - 6.0-8.6 QD1 ILE 136 - HB VAL 80 far 0 88 0 - 6.2-7.5 QG2 VAL 73 - HB3 MET 68 far 0 98 0 - 6.6-7.1 QG2 THR 74 - HB VAL 80 far 0 73 0 - 7.4-8.1 QG2 VAL 73 - HB VAL 80 far 0 86 0 - 8.0-8.4 QG2 THR 74 - HB3 MET 68 far 0 87 0 - 9.0-9.4 QD1 LEU 79 - HB3 MET 68 far 0 89 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 8430 from aliabs.peaks (0.79, 1.67, 30.27 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 95 + HB2 MET 68 OK 99 99 100 100 1.7-3.1 8427/2.9=60, 8428/2.9=55...(30) QD2 LEU 72 + HB2 MET 68 OK 83 100 95 88 2.4-4.8 8424/1965=35...(16) QD1 LEU 72 - HB2 MET 68 far 4 81 5 - 3.0-5.8 QD1 LEU 108 - HB2 MET 68 far 0 68 0 - 5.9-8.5 QG2 VAL 73 - HB2 MET 68 far 0 87 0 - 6.4-6.7 QG2 THR 74 - HB2 MET 68 far 0 98 0 - 8.7-9.0 QD1 LEU 79 - HB2 MET 68 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8433 from aliabs.peaks (0.22, 2.43, 31.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.68: QG2 VAL 71 + HG2 MET 68 OK 68 68 100 100 3.8-4.9 2.1/9913=100, ~8425=94...(20) QG2 VAL 71 - HB3 PRO 33 far 0 67 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 8434 from aliabs.peaks (0.60, 2.54, 31.81 ppm; 4.61 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 71 - HG3 MET 68 far 0 100 0 - 6.1-6.7 QD1 LEU 66 - HG3 MET 68 far 0 100 0 - 7.6-8.6 Violated in 20 structures by 1.55 A. Peak 8435 from aliabs.peaks (0.23, 2.54, 31.81 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 71 + HG3 MET 68 OK 93 93 100 100 5.3-5.9 8426/1996=92...(19) Violated in 20 structures by 0.40 A. Peak 8436 from aliabs.peaks (0.88, 3.86, 55.29 ppm; 4.18 A): 3 out of 8 assignments used, quality = 0.89: QG2 ILE 101 + HA ALA 104 OK 65 65 100 100 1.9-3.3 10181/2.1=96, 9169=86...(28) QD1 ILE 101 + HA ALA 104 OK 47 63 75 100 2.4-5.4 3.1/9169=65, ~10198=54...(25) QD1 LEU 97 + HA ALA 104 OK 42 62 70 97 2.8-6.4 9027/10084=68...(14) QD1 LEU 64 - HA MET 68 far 0 89 0 - 5.9-6.5 QD1 LEU 64 - HA ALA 104 far 0 54 0 - 6.8-8.1 QD1 LEU 97 - HA MET 68 far 0 97 0 - 7.7-10.5 QG2 ILE 56 - HA MET 68 far 0 100 0 - 9.5-11.5 QG2 ILE 83 - HA ALA 104 far 0 49 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 8437 from aliabs.peaks (0.78, 3.86, 55.29 ppm; 3.82 A): 4 out of 14 assignments used, quality = 0.99: QD2 LEU 72 + HA MET 68 OK 89 95 95 99 3.0-5.1 8516/8506=58...(19) QD2 LEU 95 + HA MET 68 OK 85 85 100 100 3.6-4.5 8427/3.7=58, 8428/3.7=55...(30) QD1 LEU 108 + HA ALA 104 OK 56 59 95 100 3.1-4.8 9196/2.1=79, 2150=44...(15) QD2 LEU 108 + HA ALA 104 OK 23 50 45 99 4.3-5.6 ~9196=49, ~9196=49...(15) QD1 LEU 72 - HA MET 68 far 5 99 5 - 4.5-5.9 QG2 VAL 73 - HA MET 68 far 0 100 0 - 6.6-6.9 QG2 THR 74 - HA MET 68 far 0 78 0 - 7.5-7.7 QD2 LEU 108 - HA MET 68 far 0 85 0 - 7.5-8.5 QD1 LEU 108 - HA MET 68 far 0 95 0 - 7.7-10.0 QD2 LEU 95 - HA ALA 104 far 0 50 0 - 8.0-10.2 QG2 VAL 73 - HA ALA 104 far 0 66 0 - 9.0-10.4 QD1 LEU 72 - HA ALA 104 far 0 64 0 - 9.8-13.7 QD1 LEU 79 - HA MET 68 far 0 81 0 - 9.8-12.9 QD1 LEU 79 - HA ALA 104 far 0 47 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 8438 from aliabs.peaks (0.59, 3.86, 55.29 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.5-4.0 2.1/8506=89...(18) QD1 LEU 66 - HA MET 68 far 0 90 0 - 7.4-7.8 QG2 ILE 58 - HA ALA 104 far 0 54 0 - 8.5-10.0 QD1 LEU 66 - HA ALA 104 far 0 55 0 - 9.8-11.1 Violated in 1 structures by 0.00 A. Peak 8439 from aliabs.peaks (0.23, 3.86, 55.29 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 71 + HA MET 68 OK 92 92 100 100 2.3-3.0 8506=87, 2.1/8438=67...(17) Violated in 0 structures by 0.00 A. Peak 8444 from aliabs.peaks (2.99, 3.86, 55.29 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 71 + HA MET 68 OK 97 97 100 100 5.1-5.4 2093/8506=95...(11) HB2 ASP 30 - HA MET 68 poor 17 87 20 - 5.4-7.9 Violated in 15 structures by 0.11 A. Peak 8445 from aliabs.peaks (3.03, 2.54, 31.81 ppm; 6.08 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 65 + HG3 MET 68 OK 99 99 100 100 2.1-3.4 11480/2.9=92...(17) HB2 PHE 67 + HG3 MET 68 OK 83 98 85 100 4.5-7.1 2.6/8415=93, 4.4/1983=86...(18) Violated in 0 structures by 0.00 A. Peak 8446 from aliabs.peaks (3.06, 2.43, 31.81 ppm; 4.50 A): 2 out of 9 assignments used, quality = 0.91: HB3 ASP 65 + HG2 MET 68 OK 79 81 100 98 2.8-4.3 11480/2.9=48, ~11529=39...(18) HB3 ASP 30 + HG2 MET 68 OK 58 97 80 75 2.4-6.8 8450/1995=52...(9) HE3 LYS 34 - HB3 PRO 33 far 15 99 15 - 3.6-7.4 HE2 LYS 34 - HB3 PRO 33 far 15 98 15 - 4.9-7.6 HB3 HIS 10 - HG2 MET 11 far 6 65 10 - 3.9-7.6 HB2 HIS 10 - HG2 MET 11 far 0 73 0 - 5.6-7.9 HB3 ASP 30 - HB3 PRO 33 far 0 96 0 - 8.9-11.6 HB2 TYR 27 - HB3 PRO 33 far 0 100 0 - 9.8-13.7 HE2 LYS 34 - HG2 MET 68 far 0 99 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 8447 from aliabs.peaks (2.94, 2.43, 31.81 ppm; 5.27 A): 2 out of 6 assignments used, quality = 0.98: HB3 PHE 67 + HG2 MET 68 OK 97 97 100 100 3.3-5.0 2.6/8417=90...(20) HB2 ASP 30 + HG2 MET 68 OK 40 57 80 88 3.6-6.6 ~8450=53, 1.8/8446=40...(11) HE2 LYS 61 - HG2 MET 11 poor 12 58 20 - 4.2-26.2 HB3 TYR 27 - HB3 PRO 33 far 0 64 0 - 8.4-13.7 HB3 HIS 14 - HG2 MET 11 far 0 71 0 - 9.2-13.0 HB2 ASP 30 - HB3 PRO 33 far 0 56 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 8450 from aliabs.peaks (3.07, 1.91, 15.03 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.41: HB3 ASP 30 + QE MET 68 OK 41 100 70 59 3.3-7.5 8446/1995=27...(6) HE2 LYS 34 - QE MET 68 far 0 87 0 - 8.4-12.3 HE3 LYS 34 - QE MET 68 far 0 93 0 - 8.4-12.4 Violated in 13 structures by 0.51 A. Peak 8451 from aliabs.peaks (3.68, 1.91, 15.03 ppm; 5.59 A): 1 out of 2 assignments used, quality = 0.68: HA2 GLY 94 + QE MET 68 OK 68 71 100 96 3.8-5.5 1.8/8421=58...(10) HA THR 92 - QE MET 68 far 9 95 10 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 8454 from aliabs.peaks (8.57, 1.91, 15.03 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.71: H LEU 72 + QE MET 68 OK 71 71 100 100 3.2-3.5 4.2/8425=84, 3.4/8455=78...(15) Violated in 0 structures by 0.00 A. Peak 8455 from aliabs.peaks (8.30, 1.91, 15.03 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: H VAL 71 + QE MET 68 OK 81 81 100 100 4.1-4.4 4.0/8425=100...(16) H LEU 39 - QE MET 68 far 0 63 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 8457 from aliabs.peaks (6.93, 1.18, 23.77 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 112 + QD1 LEU 69 OK 100 100 100 100 3.5-4.0 8459/2.1=74...(19) QD PHE 23 - QD1 LEU 26 poor 15 49 50 61 2.9-6.8 10555/2.1=28...(8) QD TYR 112 - QD1 LEU 26 far 0 58 0 - 7.6-9.1 Violated in 1 structures by 0.01 A. Peak 8458 from aliabs.peaks (6.53, 1.18, 23.77 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: HZ3 TRP 88 + QD1 LEU 69 OK 99 100 100 99 2.7-3.6 8555/8595=69...(11) HZ3 TRP 88 - QD1 LEU 26 far 0 57 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8459 from aliabs.peaks (6.94, 1.02, 26.03 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 112 + QD2 LEU 69 OK 99 99 100 100 1.9-2.7 8457/2.1=82, 4709/2.1=52...(16) QD PHE 23 - QD2 LEU 69 far 0 99 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 8461 from aliabs.peaks (3.19, 1.18, 23.77 ppm; 5.36 A): 2 out of 7 assignments used, quality = 0.98: HA VAL 73 + QD1 LEU 69 OK 96 96 100 100 5.4-6.0 3.2/8595=99, 3.0/9892=85...(23) HA LEU 39 + QD1 LEU 26 OK 45 52 95 90 4.2-7.4 3.8/8112=61...(11) HD2 ARG 55 - QD1 LEU 26 far 0 50 0 - 7.5-12.2 HG3 MET 46 - QD1 LEU 26 far 0 32 0 - 8.0-11.6 HD3 ARG 55 - QD1 LEU 26 far 0 55 0 - 8.2-11.2 HB3 TYR 117 - QD1 LEU 69 far 0 65 0 - 8.3-12.9 HA LEU 39 - QD1 LEU 69 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8462 from aliabs.peaks (3.83, 1.02, 26.03 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.95: HA LEU 66 + QD2 LEU 69 OK 95 96 100 99 2.5-3.0 4.0/8478=62...(12) HA THR 110 - QD2 LEU 69 far 0 98 0 - 6.2-7.7 HA ALA 104 - QD2 LEU 69 far 0 83 0 - 7.2-8.3 HD2 PRO 118 - QD2 LEU 69 far 0 60 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 8463 from aliabs.peaks (3.23, 1.02, 26.03 ppm; 5.54 A): 1 out of 5 assignments used, quality = 0.68: HB2 TYR 112 + QD2 LEU 69 OK 68 68 100 100 1.9-3.9 2.7/8459=98, ~8457=77...(19) HB3 TYR 117 - QD2 LEU 69 far 0 96 0 - 6.6-10.7 HA VAL 73 - QD2 LEU 69 far 0 65 0 - 6.7-7.3 HA LEU 39 - QD2 LEU 69 far 0 63 0 - 8.6-9.4 HD2 ARG 55 - QD2 LEU 69 far 0 68 0 - 9.0-14.4 Violated in 0 structures by 0.00 A. Peak 8464 from aliabs.peaks (3.37, 1.02, 26.03 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.25: HD2 PRO 57 + QD2 LEU 69 OK 25 99 50 51 5.8-6.9 8521/8478=32...(4) HD3 PRO 57 - QD2 LEU 69 far 5 100 5 - 6.2-7.6 Violated in 20 structures by 0.91 A. Peak 8465 from aliabs.peaks (3.82, 1.18, 23.77 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.94: HA LEU 66 + QD1 LEU 69 OK 88 89 100 100 4.1-4.6 8462/2.1=75, 1881/3.2=50...(14) HA LEU 66 + QD1 LEU 26 OK 45 45 100 100 3.7-5.1 10563/2.1=60...(20) HA ALA 104 - QD1 LEU 69 far 0 71 0 - 6.6-8.2 HA THR 110 - QD1 LEU 69 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 8468 from aliabs.peaks (0.78, 4.01, 58.18 ppm; 3.43 A): 4 out of 12 assignments used, quality = 1.00: QG2 VAL 73 + HA LEU 69 OK 99 100 100 99 2.8-3.3 8595/2037=63, 8573=46...(15) QD2 LEU 72 + HA LEU 69 OK 79 93 95 89 3.6-5.6 2148/6753=25...(16) QD2 LEU 95 + HA LEU 69 OK 69 83 85 98 2.6-5.2 2.1/9066=53, 8466/2.9=48...(28) QD2 LEU 108 + HA LEU 69 OK 21 87 35 70 4.0-5.3 8477/3.9=22, 9257=20...(7) QD1 LEU 72 - HA LEU 69 far 5 99 5 - 3.8-6.1 QD1 LEU 108 - HA LEU 69 far 0 96 0 - 4.6-6.4 QD1 LEU 79 - HA LEU 69 far 0 78 0 - 6.3-9.4 QG2 THR 74 - HA LEU 69 far 0 76 0 - 6.3-6.8 QD1 LEU 79 - HA LYS 114 far 0 46 0 - 7.3-8.6 QD1 ILE 136 - HA LYS 114 far 0 68 0 - 7.5-9.2 QG2 THR 74 - HA GLU 122 far 0 72 0 - 8.6-10.1 QD2 LEU 108 - HA LYS 114 far 0 52 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 8469 from aliabs.peaks (0.79, 1.38, 41.39 ppm; 5.11 A): 4 out of 9 assignments used, quality = 1.00: QD2 LEU 95 + HB2 LEU 69 OK 98 98 100 100 2.9-5.5 2.1/9073=92...(25) QG2 VAL 73 + HB2 LEU 69 OK 92 92 100 100 3.4-4.9 8595/3.2=86, 8597/3.0=77...(19) QD2 LEU 72 + HB2 LEU 69 OK 61 100 65 94 5.6-7.8 11723/3.0=26, ~2009=23...(17) QD2 LEU 108 + HB2 LEU 69 OK 59 60 100 98 4.2-5.4 8477/3.2=46, 8597/3.0=34...(21) QD1 LEU 79 - HB2 LEU 69 far 14 97 15 - 5.4-9.7 QD1 LEU 72 - HB2 LEU 69 far 4 87 5 - 5.9-8.2 QD1 LEU 108 - HB2 LEU 69 far 4 76 5 - 5.3-7.1 QG2 THR 74 - HB2 LEU 69 far 0 96 0 - 6.1-7.7 QD2 LEU 126 - HB2 LEU 69 far 0 85 0 - 8.0-13.3 Violated in 0 structures by 0.00 A. Peak 8470 from aliabs.peaks (0.80, 1.90, 41.39 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.93: QD2 LEU 95 + HB3 LEU 69 OK 84 99 85 100 3.8-6.5 8466/4.0=71, ~9073=65...(26) QD1 LEU 95 + HB3 LEU 69 OK 56 71 80 100 4.1-6.0 9073/1.8=55, 9066/3.0=45...(27) QD1 LEU 79 - HB3 LEU 69 far 15 99 15 - 5.3-8.4 QD2 LEU 72 - HB3 LEU 69 far 0 93 0 - 5.8-7.8 QG2 THR 74 - HB3 LEU 69 far 0 100 0 - 5.9-7.4 QD2 LEU 126 - HB3 LEU 69 far 0 100 0 - 8.5-12.0 HG LEU 42 - HB3 LEU 69 far 0 81 0 - 9.3-10.4 Violated in 1 structures by 0.00 A. Peak 8471 from aliabs.peaks (0.78, 1.86, 26.80 ppm; 4.34 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HG LEU 69 OK 100 100 100 100 2.4-3.0 8597=100, 8595/2.1=99...(21) QD2 LEU 108 + HG LEU 69 OK 86 87 100 99 2.8-4.4 8477/2.1=48, 8597=43...(21) QD1 LEU 108 + HG LEU 69 OK 81 96 85 99 4.5-5.6 ~8477=39, 2.1/8597=38...(21) QD2 LEU 95 + HG LEU 69 OK 62 83 75 100 4.1-6.5 8466/6693=50, ~9073=42...(23) QD1 LEU 79 + HG LEU 69 OK 35 78 80 55 4.5-7.7 8719/8460=34...(5) QD1 LEU 72 - HG LEU 69 far 0 99 0 - 5.8-8.2 QD2 LEU 72 - HG LEU 69 far 0 93 0 - 6.0-7.6 QG2 THR 74 - HG LEU 69 far 0 76 0 - 6.5-7.3 QD1 ILE 136 - HG LEU 69 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8472 from aliabs.peaks (0.63, 1.86, 26.80 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 79 + HG LEU 69 OK 93 97 100 97 5.6-7.1 8717/8460=90...(4) QD1 LEU 66 + HG LEU 69 OK 73 73 100 100 4.6-5.5 8478/2.1=99...(13) QD2 LEU 64 + HG LEU 69 OK 63 63 100 100 4.2-4.8 10918/3.0=89...(15) QD1 LEU 132 - HG LEU 69 far 0 73 0 - 8.5-9.6 QD1 LEU 126 - HG LEU 69 far 0 78 0 - 8.8-10.7 QD1 ILE 56 - HG LEU 69 far 0 76 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 8473 from aliabs.peaks (0.75, 1.18, 23.77 ppm; 2.65 A): 3 out of 10 assignments used, quality = 0.98: QG2 VAL 73 + QD1 LEU 69 OK 86 87 100 99 2.8-3.4 8595=77, 8597/2.1=26...(28) QD2 LEU 108 + QD1 LEU 69 OK 84 100 100 84 1.7-2.4 8477/2.1=28, 3504=26...(18) QD1 LEU 108 + QD1 LEU 69 OK 29 97 35 84 2.2-3.9 3511/9894=17...(19) QD1 LEU 72 - QD1 LEU 69 far 0 92 0 - 3.7-6.1 QD2 LEU 108 - QD1 LEU 26 far 0 57 0 - 6.5-8.9 QD1 LEU 87 - QD1 LEU 69 far 0 60 0 - 7.5-8.5 QD1 LEU 108 - QD1 LEU 26 far 0 53 0 - 7.7-11.0 QG2 VAL 73 - QD1 LEU 26 far 0 44 0 - 8.6-9.8 QD1 ILE 136 - QD1 LEU 69 far 0 81 0 - 9.1-11.0 QD1 LEU 72 - QD1 LEU 26 far 0 48 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 8474 from aliabs.peaks (0.61, 1.18, 23.77 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 66 + QD1 LEU 69 OK 98 99 100 100 4.4-4.9 8478/2.1=86...(15) QD1 LEU 66 + QD1 LEU 26 OK 55 55 100 100 3.2-4.4 2.1/11467=63, ~11466=51...(27) QD2 LEU 79 - QD1 LEU 69 far 0 65 0 - 6.3-7.6 QG1 VAL 71 - QD1 LEU 69 far 0 90 0 - 6.4-6.7 QD1 LEU 132 - QD1 LEU 69 far 0 99 0 - 8.5-9.5 QG1 VAL 71 - QD1 LEU 26 far 0 47 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8477 from aliabs.peaks (0.75, 1.02, 26.03 ppm; 3.12 A): 2 out of 6 assignments used, quality = 0.96: QD2 LEU 108 + QD2 LEU 69 OK 90 97 100 93 1.9-2.7 8473/2.1=31, 10175=30...(24) QG2 VAL 73 + QD2 LEU 69 OK 56 73 80 95 3.5-4.1 8595/2.1=46, 8597/2.1=29...(19) QD1 LEU 108 - QD2 LEU 69 far 5 90 5 - 3.7-4.8 QD1 LEU 72 - QD2 LEU 69 far 0 81 0 - 5.9-8.1 QD1 ILE 136 - QD2 LEU 69 far 0 65 0 - 8.0-9.8 QD1 LEU 87 - QD2 LEU 69 far 0 76 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 8478 from aliabs.peaks (0.62, 1.02, 26.03 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.77: QD1 LEU 66 + QD2 LEU 69 OK 77 85 100 91 2.4-3.0 4.0/8462=27, 9889=26...(18) QD2 LEU 79 - QD2 LEU 69 far 0 90 0 - 4.9-6.5 QD1 ILE 56 - QD2 LEU 69 far 0 63 0 - 6.2-8.2 QD1 LEU 132 - QD2 LEU 69 far 0 85 0 - 7.5-8.6 QG1 VAL 71 - QD2 LEU 69 far 0 65 0 - 7.9-8.0 QD1 LEU 126 - QD2 LEU 69 far 0 65 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 8479 from aliabs.peaks (1.00, 4.35, 62.26 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 116 + HA TYR 70 OK 98 98 100 100 2.7-4.0 9371=78, 9399/2.9=65...(20) QD2 LEU 69 - HA TYR 70 far 0 76 0 - 5.2-5.6 QD1 LEU 29 - HA TYR 70 far 0 85 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 8480 from aliabs.peaks (0.78, 4.35, 62.26 ppm; 4.59 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HA TYR 70 OK 99 99 100 100 3.4-3.8 8481/2.9=74, 2.1/2060=71...(13) QG2 THR 74 + HA TYR 70 OK 82 85 100 97 2.8-3.3 4.0/6771=50, 8761=49...(13) QD1 LEU 79 - HA TYR 70 far 13 87 15 - 5.1-7.9 QD2 LEU 126 - HA TYR 70 far 3 68 5 - 5.3-9.0 QD2 LEU 72 - HA TYR 70 far 0 97 0 - 6.2-7.6 QD2 LEU 95 - HA TYR 70 far 0 90 0 - 6.4-8.7 QD2 LEU 108 - HA TYR 70 far 0 78 0 - 7.2-8.6 QD1 LEU 72 - HA TYR 70 far 0 97 0 - 7.3-7.7 QD1 LEU 108 - HA TYR 70 far 0 90 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 8484 from aliabs.peaks (0.99, 3.15, 38.83 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 116 + HB2 TYR 70 OK 93 93 100 100 3.6-4.8 9373=89, 9374/1.8=85...(17) QD2 LEU 69 - HB2 TYR 70 far 0 63 0 - 6.2-7.0 QD1 LEU 29 - HB2 TYR 70 far 0 93 0 - 6.2-9.2 HG3 ARG 35 - HB2 TYR 70 far 0 60 0 - 7.7-11.2 HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 8485 from aliabs.peaks (0.99, 2.73, 38.83 ppm; 6.26 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 116 + HB3 TYR 70 OK 93 93 100 100 2.3-3.4 8484/1.8=99, 8479/3.0=97...(21) QD2 LEU 69 + HB3 TYR 70 OK 59 63 100 94 5.1-5.8 4.8/6712=88, ~9932=28...(7) QD1 LEU 29 + HB3 TYR 70 OK 40 93 80 54 6.0-9.0 8517/8504=38...(5) HG3 ARG 35 - HB3 TYR 70 far 0 60 0 - 7.4-11.7 HB2 LEU 39 - HB3 TYR 70 far 0 96 0 - 8.1-9.8 QG2 THR 51 - HB2 ASN 54 far 0 38 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 8491 from aliabs.peaks (6.93, 4.35, 62.26 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 112 + HA TYR 70 OK 99 100 100 100 3.9-4.4 2.2/8492=72...(13) Violated in 0 structures by 0.00 A. Peak 8492 from aliabs.peaks (6.84, 4.35, 62.26 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 67 - HA TYR 70 far 0 99 0 - 6.9-7.6 H LYS 76 - HA TYR 70 far 0 65 0 - 7.5-7.8 HZ2 TRP 88 - HA TYR 70 far 0 99 0 - 8.3-9.2 Violated in 20 structures by 1.45 A. Peak 8496 from aliabs.peaks (0.77, 2.98, 66.89 ppm; 4.19 A): 2 out of 17 assignments used, quality = 0.94: QD2 LEU 72 + HA VAL 71 OK 81 90 90 100 4.4-5.4 8516/2093=68...(25) QG2 THR 74 + HA VAL 71 OK 70 71 100 99 3.8-4.1 3.0/8503=76, 4.0/6772=54...(12) QG2 VAL 73 - HA VAL 82 far 6 58 10 - 5.0-5.8 QD1 LEU 72 - HA VAL 71 far 0 100 0 - 5.2-6.5 QD1 LEU 79 - HA VAL 82 far 0 35 0 - 5.5-7.1 QG2 VAL 73 - HA VAL 71 far 0 100 0 - 5.9-6.3 QD2 LEU 95 - HA VAL 71 far 0 78 0 - 6.8-8.7 QD1 LEU 108 - HA VAL 82 far 0 53 0 - 7.3-9.2 QD1 LEU 72 - HA VAL 82 far 0 57 0 - 7.9-8.7 QG2 THR 74 - HA VAL 82 far 0 34 0 - 8.1-8.7 QD2 LEU 108 - HA VAL 82 far 0 47 0 - 8.3-11.0 QD1 ILE 136 - HA VAL 82 far 0 58 0 - 8.5-10.7 QD1 LEU 79 - HA VAL 71 far 0 73 0 - 8.6-11.1 QD2 LEU 72 - HA VAL 82 far 0 47 0 - 8.6-9.8 QD2 LEU 108 - HA VAL 71 far 0 90 0 - 9.4-10.8 QD2 LEU 95 - HA VAL 82 far 0 38 0 - 9.6-12.7 QD1 LEU 108 - HA VAL 71 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 8497 from aliabs.peaks (1.26, 2.98, 66.89 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.37: HB3 LEU 87 + HA VAL 82 OK 37 37 100 100 3.6-5.9 1.8/8886=100...(39) Violated in 0 structures by 0.00 A. Peak 8501 from aliabs.peaks (3.14, 2.98, 66.89 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.81: HB2 TYR 70 + HA VAL 71 OK 81 99 90 91 3.9-5.1 6724/2.9=46...(12) HA LEU 79 - HA VAL 82 far 0 58 0 - 5.1-5.8 HA VAL 80 - HA VAL 82 far 0 54 0 - 6.7-7.0 HA LEU 79 - HA VAL 71 far 0 100 0 - 9.2-9.9 Violated in 20 structures by 0.67 A. Peak 8502 from aliabs.peaks (3.84, 2.98, 66.89 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.94: HA MET 68 + HA VAL 71 OK 83 83 100 100 5.1-5.4 8506/2093=94...(11) HA LEU 72 + HA VAL 71 OK 68 68 100 100 4.7-4.8 4.9=100 HA LEU 72 - HA VAL 82 far 0 32 0 - 8.5-9.2 HB2 SER 127 - HA VAL 82 far 0 57 0 - 8.5-11.3 HA LEU 66 - HA VAL 71 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 8504 from aliabs.peaks (2.75, 0.25, 22.30 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.82: HB3 TYR 70 + QG2 VAL 71 OK 82 83 100 99 4.0-4.8 1.8/8505=65...(18) HB2 PHE 38 - QG2 VAL 71 far 0 87 0 - 5.6-7.5 HB3 GLU 120 - QG2 VAL 71 far 0 76 0 - 7.6-12.1 HE2 LYS 76 - QG2 VAL 71 far 0 99 0 - 7.9-10.8 HE3 LYS 76 - QG2 VAL 71 far 0 95 0 - 9.0-10.9 HB2 ASN 96 - QG2 VAL 71 far 0 100 0 - 9.6-11.9 Violated in 14 structures by 0.20 A. Peak 8505 from aliabs.peaks (3.13, 0.25, 22.30 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.87: HB2 TYR 70 + QG2 VAL 71 OK 87 87 100 100 3.1-4.8 1.8/8504=90...(16) HA LEU 79 - QG2 VAL 71 far 0 97 0 - 9.5-10.1 Violated in 2 structures by 0.01 A. Peak 8506 from aliabs.peaks (3.84, 0.25, 22.30 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.82: HA MET 68 + QG2 VAL 71 OK 82 83 100 99 2.3-3.0 8439=55, 6719/2092=43...(17) HA LEU 72 - QG2 VAL 71 far 0 68 0 - 5.3-5.4 HA LEU 66 - QG2 VAL 71 far 0 100 0 - 6.7-7.1 HA LYS 36 - QG2 VAL 71 far 0 83 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8507 from aliabs.peaks (4.18, 0.25, 22.30 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.65: HA PHE 67 + QG2 VAL 71 OK 65 65 100 100 3.6-4.0 3.7/8524=72, 4.9/8506=62...(17) HA PHE 38 - QG2 VAL 71 far 0 99 0 - 7.3-9.5 HA GLU 120 - QG2 VAL 71 far 0 96 0 - 8.1-9.8 HA LYS 76 - QG2 VAL 71 far 0 83 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8508 from aliabs.peaks (3.86, 0.59, 20.28 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: HA MET 68 + QG1 VAL 71 OK 100 100 100 100 3.5-4.0 8438=78, 8506/2.1=76...(17) HA LEU 72 + QG1 VAL 71 OK 100 100 100 100 3.0-3.4 2.9/2103=56, 3.0/9901=51...(21) HA LEU 66 - QG1 VAL 71 far 0 73 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8510 from aliabs.peaks (3.98, 0.59, 20.28 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 4.7-5.3 2232/8643=88...(9) HA3 GLY 94 + QG1 VAL 71 OK 25 68 40 92 5.4-6.8 9258/10171=77...(4) HA LEU 69 - QG1 VAL 71 far 0 73 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 8512 from aliabs.peaks (2.30, 0.59, 20.28 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 75 + QG1 VAL 71 OK 97 97 100 100 3.9-4.5 8643=94, 3.0/8638=52...(12) HG2 GLU 120 - QG1 VAL 71 far 0 90 0 - 8.0-12.0 HG3 GLU 120 - QG1 VAL 71 far 0 97 0 - 8.0-11.9 HG2 GLU 90 - QG1 VAL 71 far 0 68 0 - 8.8-10.8 Violated in 20 structures by 0.32 A. Peak 8513 from aliabs.peaks (2.19, 0.59, 20.28 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 75 - QG1 VAL 71 far 0 95 0 - 4.9-5.6 Violated in 20 structures by 1.23 A. Peak 8514 from aliabs.peaks (1.91, 0.59, 20.28 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: QE MET 68 + QG1 VAL 71 OK 100 100 100 100 2.4-3.0 8425=99, 8426/2.1=73...(19) HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.3-7.6 HB3 LYS 93 - QG1 VAL 71 far 0 78 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8515 from aliabs.peaks (0.78, 0.59, 20.28 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 72 + QG1 VAL 71 OK 95 96 100 100 2.0-3.1 8516/2.1=55...(26) QD1 LEU 72 + QG1 VAL 71 OK 93 98 95 100 2.6-4.5 10171=53, 9910/8425=45...(30) QG2 THR 74 - QG1 VAL 71 far 0 81 0 - 5.2-5.4 QD2 LEU 95 - QG1 VAL 71 far 0 87 0 - 5.2-6.8 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 5.9-6.3 QD2 LEU 126 - QG1 VAL 71 far 0 63 0 - 6.9-8.9 QD2 LEU 108 - QG1 VAL 71 far 0 83 0 - 8.2-9.3 QD1 LEU 108 - QG1 VAL 71 far 0 93 0 - 8.3-9.9 QD1 LEU 79 - QG1 VAL 71 far 0 83 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 8516 from aliabs.peaks (0.79, 0.25, 22.30 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.95: QD2 LEU 72 + QG2 VAL 71 OK 95 100 95 100 3.7-5.0 2141/2097=50...(25) QG2 THR 74 - QG2 VAL 71 far 0 96 0 - 4.7-5.1 QD1 LEU 72 - QG2 VAL 71 far 0 87 0 - 4.8-5.4 QD2 LEU 95 - QG2 VAL 71 far 0 98 0 - 5.0-6.2 QG2 VAL 73 - QG2 VAL 71 far 0 92 0 - 6.0-6.3 QD2 LEU 126 - QG2 VAL 71 far 0 85 0 - 7.3-9.1 QD2 LEU 108 - QG2 VAL 71 far 0 60 0 - 8.0-8.8 QD1 LEU 108 - QG2 VAL 71 far 0 76 0 - 8.1-10.1 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 8.3-10.7 Violated in 20 structures by 0.47 A. Peak 8517 from aliabs.peaks (0.99, 0.25, 22.30 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.90: QD1 LEU 116 + QG2 VAL 71 OK 70 93 75 100 5.1-6.3 8494/2092=80...(10) QD1 LEU 29 + QG2 VAL 71 OK 67 93 85 84 4.8-6.8 8061/8506=34...(9) HG3 ARG 35 - QG2 VAL 71 poor 18 60 30 - 4.9-7.9 QD2 LEU 69 - QG2 VAL 71 far 0 63 0 - 6.8-7.1 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 8.2-9.6 Violated in 4 structures by 0.06 A. Peak 8518 from aliabs.peaks (1.16, 0.25, 22.30 ppm; 4.77 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 69 - QG2 VAL 71 far 0 78 0 - 6.0-6.3 HB2 LEU 72 - QG2 VAL 71 far 0 73 0 - 6.5-6.6 HG2 LYS 76 - QG2 VAL 71 far 0 99 0 - 7.9-9.1 HG LEU 64 - QG2 VAL 71 far 0 99 0 - 8.9-9.6 QG2 THR 92 - QG2 VAL 71 far 0 100 0 - 9.2-9.9 Violated in 20 structures by 0.68 A. Peak 8520 from aliabs.peaks (1.92, 0.25, 22.30 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: QE MET 68 + QG2 VAL 71 OK 100 100 100 100 2.6-3.2 8426=99, 8425/2.1=85...(17) HB3 LEU 69 - QG2 VAL 71 far 0 93 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 8521 from aliabs.peaks (3.35, 0.60, 21.23 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.97: HD2 PRO 57 + QD1 LEU 66 OK 89 90 100 99 2.9-4.7 8402/2.1=68...(15) HD3 PRO 57 + QD1 LEU 66 OK 74 76 100 98 3.3-4.7 2.3/10423=67, ~8402=51...(14) HB3 PHE 38 - QD1 LEU 66 far 0 100 0 - 8.3-9.8 HD3 ARG 109 - QD1 LEU 66 far 0 78 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 8522 from aliabs.peaks (7.50, 0.25, 22.30 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QG2 VAL 71 OK 100 100 100 100 4.0-4.3 8483=100, 6722/2092=78...(18) Violated in 11 structures by 0.02 A. Peak 8523 from aliabs.peaks (7.07, 0.25, 22.30 ppm; 3.50 A): 3 out of 3 assignments used, quality = 0.97: QE PHE 67 + QG2 VAL 71 OK 85 89 100 96 2.0-2.9 2.2/8524=59, 2.2/8525=50...(15) H MET 68 + QG2 VAL 71 OK 64 68 95 99 4.0-4.4 2.9/8506=62, 3.6/8507=31...(24) QD TYR 70 + QG2 VAL 71 OK 37 99 40 94 3.1-5.2 2.6/8504=46, 2.6/8505=39...(13) Violated in 0 structures by 0.00 A. Peak 8524 from aliabs.peaks (6.83, 0.25, 22.30 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 67 + QG2 VAL 71 OK 96 97 100 99 1.9-3.3 8414/8426=51...(15) H LYS 76 - QG2 VAL 71 far 0 98 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 8525 from aliabs.peaks (6.97, 0.25, 22.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.22: QD PHE 38 + QG2 VAL 71 OK 22 100 30 73 4.1-6.1 2.2/11641=34...(7) QE PHE 43 - QG2 VAL 71 far 0 97 0 - 8.8-10.3 HE21 GLN 25 - QG2 VAL 71 far 0 71 0 - 9.6-13.5 Violated in 20 structures by 1.43 A. Peak 8527 from aliabs.peaks (7.06, 0.59, 20.28 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 67 + QG1 VAL 71 OK 99 99 100 100 3.5-4.3 ~8524=79, ~8524=78...(12) QD TYR 70 + QG1 VAL 71 OK 61 87 70 100 4.7-6.5 5.0/6731=76, ~8504=69...(12) Violated in 0 structures by 0.00 A. Peak 8528 from aliabs.peaks (6.96, 0.59, 20.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.47: QD PHE 38 + QG1 VAL 71 OK 47 96 50 99 6.5-8.4 8525/2.1=90, ~11641=83 Violated in 15 structures by 0.68 A. Peak 8529 from aliabs.peaks (6.78, 0.59, 20.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.84: QE TYR 112 + QG1 VAL 71 OK 84 92 100 91 6.8-7.2 8489/9907=66...(5) Violated in 20 structures by 0.24 A. Peak 8534 from aliabs.peaks (0.33, 1.81, 42.88 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + HB3 LEU 72 OK 97 97 100 100 2.7-3.3 8541/3.1=90, 8542/3.2=90...(30) Violated in 0 structures by 0.00 A. Peak 8535 from aliabs.peaks (0.93, 1.81, 42.88 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.83: QG2 ILE 91 + HB3 LEU 72 OK 83 83 100 100 1.8-2.2 8536/1.8=100...(49) HB2 LEU 108 - HB3 LEU 72 poor 18 100 45 40 7.1-9.4 3479/2127=21...(4) QD2 LEU 29 - HB3 LEU 72 far 0 100 0 - 8.7-12.0 HB2 LEU 64 - HB3 LEU 72 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 8536 from aliabs.peaks (0.93, 1.18, 42.88 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.83: QG2 ILE 91 + HB2 LEU 72 OK 83 83 100 100 1.9-2.7 3.3/8537=69, 8535/1.8=58...(52) HB2 LEU 108 - HB2 LEU 72 far 0 100 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 8537 from aliabs.peaks (0.34, 1.18, 42.88 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HB2 LEU 72 OK 99 99 100 100 1.8-2.0 8542/3.2=87, 8541/3.1=86...(33) Violated in 0 structures by 0.00 A. Peak 8538 from aliabs.peaks (0.34, 3.87, 57.42 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LEU 72 OK 100 100 100 100 3.6-4.1 8990=100, 9002/2.9=71...(26) Violated in 0 structures by 0.00 A. Peak 8539 from aliabs.peaks (0.95, 3.87, 57.42 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 91 + HA LEU 72 OK 100 100 100 100 3.9-4.5 2989/8990=78...(28) HB2 LEU 108 - HA LEU 72 far 0 83 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8541 from aliabs.peaks (0.34, 0.77, 26.47 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 91 + QD1 LEU 72 OK 99 99 100 100 3.1-3.9 8542/2.1=70, 8977=47...(32) QD1 ILE 91 - QD1 LEU 108 far 0 97 0 - 4.6-5.5 QD2 LEU 42 - QD1 LEU 108 far 0 91 0 - 9.6-11.1 QD2 LEU 42 - QD1 LEU 72 far 0 95 0 - 9.9-11.5 Violated in 1 structures by 0.01 A. Peak 8543 from aliabs.peaks (2.76, 0.79, 22.25 ppm; 3.95 A): 1 out of 27 assignments used, quality = 0.57: HG3 MET 113 + QD1 LEU 79 OK 57 68 85 100 2.7-5.6 8725/2.1=68, ~9326=48...(25) HE2 LYS 76 - QD2 LEU 72 far 15 100 15 - 4.2-7.4 HB2 ASN 96 - QD2 LEU 95 poor 14 47 30 - 3.2-6.3 HE3 LYS 76 - QD2 LEU 72 far 5 100 5 - 4.8-8.1 HB3 TYR 119 - QD2 LEU 126 far 0 46 0 - 5.2-10.8 HB3 TYR 119 - QG2 THR 74 far 0 71 0 - 5.4-7.7 HE2 LYS 76 - QD2 LEU 95 far 0 57 0 - 6.0-11.0 HG3 GLN 111 - QD2 LEU 95 far 0 35 0 - 6.3-10.5 HE2 LYS 114 - QD1 LEU 79 far 0 75 0 - 6.6-10.9 HB2 ASN 96 - QD2 LEU 72 far 0 90 0 - 6.9-9.0 HG3 MET 113 - QD2 LEU 126 far 0 59 0 - 7.0-14.4 HG3 MET 113 - QG1 VAL 80 far 0 42 0 - 7.0-10.1 HE3 LYS 76 - QD2 LEU 95 far 0 58 0 - 7.3-12.0 HB3 ASP 137 - QG1 VAL 80 far 0 48 0 - 7.3-8.8 HG3 GLN 111 - QD1 LEU 79 far 0 48 0 - 7.5-11.1 HB2 PHE 38 - QG2 THR 74 far 0 92 0 - 7.8-9.8 HE2 LYS 76 - QG2 THR 74 far 0 93 0 - 8.0-10.1 HE2 LYS 76 - QD1 LEU 79 far 0 74 0 - 8.2-12.2 HG3 MET 113 - QG2 THR 74 far 0 86 0 - 8.2-10.9 HB3 TYR 119 - QD1 LEU 79 far 0 54 0 - 8.3-9.6 HE3 LYS 76 - QD1 LEU 79 far 0 75 0 - 8.6-10.8 HE3 LYS 76 - QG2 THR 74 far 0 94 0 - 8.6-9.9 HE2 LYS 76 - QD2 LEU 126 far 0 65 0 - 8.8-12.4 HB3 ASP 137 - QD1 LEU 79 far 0 75 0 - 9.3-11.5 HB2 PHE 38 - QD2 LEU 126 far 0 64 0 - 9.4-13.3 HE3 LYS 76 - QD2 LEU 126 far 0 66 0 - 9.5-12.8 HB2 PHE 38 - QD2 LEU 72 far 0 99 0 - 9.9-12.3 Violated in 8 structures by 0.26 A. Peak 8544 from aliabs.peaks (2.75, 0.77, 26.47 ppm; 5.18 A): 2 out of 11 assignments used, quality = 0.98: HE2 LYS 76 + QD1 LEU 72 OK 86 99 100 87 1.9-4.9 8983/8541=43...(17) HE3 LYS 76 + QD1 LEU 72 OK 83 96 100 87 3.1-5.9 8983/8541=42...(17) HB2 ASN 96 - QD1 LEU 72 far 0 100 0 - 6.7-10.6 HB2 ASN 96 - QD1 LEU 108 far 0 98 0 - 6.7-10.1 HE2 LYS 76 - QD1 LEU 108 far 0 97 0 - 7.1-9.2 HE3 LYS 76 - QD1 LEU 108 far 0 92 0 - 7.3-10.4 HB3 TYR 70 - QD1 LEU 72 far 0 81 0 - 8.0-9.0 HG3 MET 113 - QD1 LEU 108 far 0 98 0 - 8.1-11.1 HE2 LYS 114 - QD1 LEU 108 far 0 90 0 - 9.2-13.2 HB3 TYR 70 - QD1 LEU 108 far 0 77 0 - 9.3-10.6 HB3 ASP 16 - QD1 LEU 108 far 0 97 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 8551 from aliabs.peaks (6.93, 0.12, 19.46 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + QG1 VAL 73 OK 100 100 100 100 3.3-4.0 8553/2.1=78, 2.2/8552=54...(20) Violated in 0 structures by 0.00 A. Peak 8552 from aliabs.peaks (6.82, 0.12, 19.46 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.7-4.9 8823/8585=65...(17) HZ2 TRP 88 + QG1 VAL 73 OK 74 83 90 99 4.4-5.2 8554/2.1=72, ~8556=44...(18) QD PHE 67 - QG1 VAL 73 far 0 83 0 - 8.6-9.3 Violated in 18 structures by 0.12 A. Peak 8553 from aliabs.peaks (6.93, 0.77, 23.82 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 112 + QG2 VAL 73 OK 100 100 100 100 2.1-3.2 8457/8595=67...(20) QD TYR 112 - QD2 LEU 108 poor 17 80 35 62 4.1-5.8 8459/8477=29...(8) Violated in 0 structures by 0.00 A. Peak 8554 from aliabs.peaks (6.83, 0.77, 23.82 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.90: HZ2 TRP 88 + QG2 VAL 73 OK 90 97 95 98 3.7-4.9 2.5/8556=66, 4.3/8555=45...(14) H LYS 76 - QG2 VAL 73 far 0 98 0 - 5.3-5.5 HZ2 TRP 88 - QD2 LEU 108 far 0 75 0 - 5.7-7.4 QD PHE 67 - QG2 VAL 73 far 0 97 0 - 7.9-8.3 QD PHE 67 - QD2 LEU 108 far 0 75 0 - 8.8-9.9 H LYS 76 - QD2 LEU 108 far 0 76 0 - 9.3-11.4 Violated in 18 structures by 0.43 A. Peak 8555 from aliabs.peaks (6.54, 0.77, 23.82 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.97: HZ3 TRP 88 + QG2 VAL 73 OK 90 90 100 100 2.0-2.7 2.4/8556=69...(14) HZ3 TRP 88 + QD2 LEU 108 OK 67 67 100 100 2.8-4.8 9916/2.1=65...(22) QE TYR 117 - QG2 VAL 73 far 0 85 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 8556 from aliabs.peaks (6.45, 0.77, 23.82 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.88: HH2 TRP 88 + QG2 VAL 73 OK 83 83 100 100 2.2-3.5 2.4/8555=81, 2.5/8554=77...(14) HH2 TRP 88 + QD2 LEU 108 OK 29 60 50 98 4.3-6.1 ~9916=45, ~9960=41...(17) Violated in 0 structures by 0.00 A. Peak 8558 from aliabs.peaks (8.34, 3.41, 66.33 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: H GLY 78 + HA THR 74 OK 100 100 100 100 1.9-3.0 8692=99, 6834/8681=91...(19) H VAL 71 - HA THR 74 far 0 87 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 8561 from aliabs.peaks (8.35, 0.12, 19.46 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLY 78 + QG1 VAL 73 OK 95 95 100 100 3.3-3.7 8703=89, 3.0/8570=85...(14) H LEU 116 - QG1 VAL 73 far 0 73 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 8562 from aliabs.peaks (8.81, 0.12, 19.46 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8563 from aliabs.peaks (10.67, 0.12, 19.46 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8564 from aliabs.peaks (7.21, 0.77, 23.82 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 8565 from aliabs.peaks (4.75, 0.12, 19.46 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 117 - QG1 VAL 73 poor 19 100 90 21 4.9-7.8 3887/8588=19 Violated in 5 structures by 0.17 A. Peak 8566 from aliabs.peaks (4.30, 0.12, 19.46 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.78: HA3 GLY 78 + QG1 VAL 73 OK 78 78 100 100 2.6-4.1 1.8/8570=95, 3.0/8561=69...(12) HA PRO 118 - QG1 VAL 73 far 0 100 0 - 8.6-10.4 HA ARG 89 - QG1 VAL 73 far 0 100 0 - 9.9-10.5 HA LEU 95 - QG1 VAL 73 far 0 65 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 8567 from aliabs.peaks (4.18, 0.12, 19.46 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HA TRP 88 + QG1 VAL 73 OK 99 99 100 100 5.9-6.6 8931/10653=95...(13) HA LYS 76 + QG1 VAL 73 OK 73 73 100 100 6.6-6.9 4.1/8589=94, 3.6/8675=88...(19) HA GLU 120 + QG1 VAL 73 OK 23 90 100 26 5.0-7.2 8618/9948=15, 4299/10338=11 HA CYS 121 - QG1 VAL 73 far 10 100 10 - 7.6-9.2 HA PHE 67 - QG1 VAL 73 far 0 76 0 - 8.2-8.6 HA3 GLY 125 - QG1 VAL 73 far 0 68 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 8568 from aliabs.peaks (3.68, 0.12, 19.46 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 73 OK 100 100 100 100 6.5-6.9 9988/10653=95...(9) HA THR 92 - QG1 VAL 73 far 0 96 0 - 9.1-9.6 Violated in 6 structures by 0.02 A. Peak 8569 from aliabs.peaks (3.40, 0.12, 19.46 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.98: HA THR 74 + QG1 VAL 73 OK 96 96 100 100 3.0-3.3 8604=87, 3.0/6778=72...(25) HB3 TYR 112 + QG1 VAL 73 OK 43 97 45 99 4.5-5.6 2.7/8551=75, ~8553=49...(15) Violated in 0 structures by 0.00 A. Peak 8570 from aliabs.peaks (3.10, 0.12, 19.46 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.65: HA2 GLY 78 + QG1 VAL 73 OK 65 68 100 96 2.5-3.9 1.8/8566=47, 3.0/8561=45...(12) HA VAL 80 - QG1 VAL 73 far 0 65 0 - 5.7-5.9 HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 7.5-9.6 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 8.4-9.5 HA TYR 119 - QG1 VAL 73 far 0 100 0 - 9.0-10.1 Violated in 7 structures by 0.15 A. Peak 8571 from aliabs.peaks (4.08, 2.12, 30.80 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.84: HA VAL 53 + HB VAL 53 OK 74 74 100 100 3.0-3.0 3.0=100 HA PRO 52 + HB VAL 53 OK 38 51 100 74 4.3-4.8 1385/2.1=30...(7) HD3 PRO 118 - HB VAL 53 far 0 71 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 8573 from aliabs.peaks (3.99, 0.77, 23.82 ppm; 4.60 A): 2 out of 10 assignments used, quality = 0.96: HA LEU 69 + QG2 VAL 73 OK 90 90 100 100 2.8-3.3 2037/8595=83...(15) HA LEU 69 + QD2 LEU 108 OK 57 67 100 84 4.0-5.3 3.9/8477=38, 3.7/8597=30...(7) HA MET 113 - QG2 VAL 73 far 0 99 0 - 6.5-8.2 HA VAL 63 - QD2 LEU 108 far 0 39 0 - 6.9-8.9 HA GLU 75 - QG2 VAL 73 far 0 97 0 - 7.5-7.6 HB2 SER 103 - QD2 LEU 108 far 0 60 0 - 7.7-8.8 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 7.9-10.5 HB3 SER 103 - QD2 LEU 108 far 0 42 0 - 8.4-9.8 HA MET 113 - QD2 LEU 108 far 0 79 0 - 8.4-9.9 HA LYS 114 - QD2 LEU 108 far 0 77 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 8574 from aliabs.peaks (4.30, 0.77, 23.82 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.27: HA3 GLY 78 + QG2 VAL 73 OK 27 78 35 100 5.3-6.5 8566/2.1=83, ~8570=73...(10) HA ARG 89 - QD2 LEU 108 far 0 80 0 - 5.6-7.8 HA LEU 95 - QD2 LEU 108 far 0 46 0 - 6.0-8.2 HA LEU 95 - QG2 VAL 73 far 0 65 0 - 7.6-9.7 HA ARG 89 - QG2 VAL 73 far 0 100 0 - 7.8-8.5 HA SER 100 - QD2 LEU 108 far 0 80 0 - 9.0-11.8 Violated in 20 structures by 1.36 A. Peak 8576 from aliabs.peaks (2.75, 0.77, 23.82 ppm; 5.71 A): 3 out of 15 assignments used, quality = 0.90: HB3 TYR 70 + QG2 VAL 73 OK 73 73 100 100 5.3-5.7 3.6/8481=85...(10) HE2 LYS 76 + QG2 VAL 73 OK 48 100 60 80 5.0-7.9 8983/8593=50...(7) HE3 LYS 76 + QG2 VAL 73 OK 31 98 40 79 5.5-7.6 8983/8593=48...(7) HG3 MET 113 - QG2 VAL 73 far 15 100 15 - 5.9-9.3 HB3 GLU 120 - QG2 VAL 73 far 0 65 0 - 6.8-8.9 HB2 ASN 96 - QD2 LEU 108 far 0 77 0 - 6.8-8.9 HE2 LYS 76 - QD2 LEU 108 far 0 80 0 - 7.6-10.2 HE3 LYS 76 - QD2 LEU 108 far 0 76 0 - 7.7-11.5 HE2 LYS 114 - QD2 LEU 108 far 0 74 0 - 7.9-12.4 HB3 TYR 70 - QD2 LEU 108 far 0 52 0 - 8.0-9.1 HG3 MET 113 - QD2 LEU 108 far 0 80 0 - 8.2-10.8 HB3 TYR 119 - QG2 VAL 73 far 0 60 0 - 8.4-9.8 HB2 ASN 84 - QG2 VAL 73 far 0 63 0 - 8.8-10.6 HE2 LYS 114 - QG2 VAL 73 far 0 97 0 - 9.2-12.6 HB3 ASP 16 - QD2 LEU 108 far 0 76 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 8582 from aliabs.peaks (0.33, 3.20, 65.90 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.89: QD1 ILE 91 + HA VAL 73 OK 89 89 100 100 1.9-2.4 8985=83, 8593/2161=64...(41) Violated in 0 structures by 0.00 A. Peak 8583 from aliabs.peaks (0.42, 3.20, 65.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 82 + HA VAL 73 OK 83 83 100 100 1.7-1.9 8804=74, 8585/2174=63...(43) QD2 LEU 132 - HA VAL 73 far 0 99 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8584 from aliabs.peaks (1.18, 3.20, 65.90 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 72 + HA VAL 73 OK 100 100 100 100 3.9-4.5 6759/3.0=83...(29) HG2 LYS 76 + HA VAL 73 OK 92 97 95 100 3.1-5.7 3.0/2164=70...(16) QD1 LEU 69 - HA VAL 73 far 15 100 15 - 5.4-6.0 QG2 THR 92 - HA VAL 73 far 0 85 0 - 7.5-8.3 HB3 LEU 108 - HA VAL 73 far 0 92 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 8585 from aliabs.peaks (0.43, 0.12, 19.46 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 82 + QG1 VAL 73 OK 98 98 100 100 1.8-2.6 8797=92, 8594/2.1=59...(39) QD2 LEU 132 - QG1 VAL 73 far 0 85 0 - 5.6-6.7 Violated in 0 structures by 0.00 A. Peak 8586 from aliabs.peaks (0.33, 0.12, 19.46 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.95: QD1 ILE 91 + QG1 VAL 73 OK 95 95 100 100 3.8-4.1 8593/2.1=83, 8978=79...(35) QD2 LEU 42 - QG1 VAL 73 far 0 83 0 - 7.2-8.3 HG2 LYS 123 - QG1 VAL 73 far 0 97 0 - 9.1-12.2 Violated in 20 structures by 0.16 A. Peak 8587 from aliabs.peaks (0.63, 0.12, 19.46 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 79 + QG1 VAL 73 OK 96 97 100 99 3.4-4.1 3.8/8715=50, 3.1/8591=50...(21) QD1 LEU 126 + QG1 VAL 73 OK 68 78 90 96 3.4-5.1 10249=54, 8603/8604=32...(13) QD1 LEU 132 - QG1 VAL 73 far 0 73 0 - 5.0-6.1 QD1 LEU 66 - QG1 VAL 73 far 0 73 0 - 6.7-7.9 QD2 LEU 64 - QG1 VAL 73 far 0 63 0 - 7.4-8.0 Violated in 1 structures by 0.00 A. Peak 8588 from aliabs.peaks (0.94, 0.12, 19.46 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 91 + QG1 VAL 73 OK 97 97 100 100 4.0-4.3 3.3/8586=79, 10648=69...(32) HB2 LEU 108 - QG1 VAL 73 far 0 99 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 8589 from aliabs.peaks (1.17, 0.12, 19.46 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.30: HG2 LYS 76 + QG1 VAL 73 OK 30 100 30 100 4.9-6.9 11055/8585=64...(22) QD1 LEU 69 - QG1 VAL 73 far 10 97 10 - 4.9-5.6 HB2 LEU 72 - QG1 VAL 73 far 0 95 0 - 5.6-6.2 HB3 LEU 108 - QG1 VAL 73 far 0 76 0 - 6.5-7.5 QG2 THR 92 - QG1 VAL 73 far 0 97 0 - 7.6-8.1 HG LEU 64 - QG1 VAL 73 far 0 85 0 - 9.5-10.3 QD1 LEU 26 - QG1 VAL 73 far 0 63 0 - 9.9-10.8 Violated in 20 structures by 1.08 A. Peak 8590 from aliabs.peaks (1.38, 0.12, 19.46 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.97: HB VAL 82 + QG1 VAL 73 OK 97 97 100 100 2.8-3.3 2.1/8585=90...(32) HB2 LEU 69 - QG1 VAL 73 far 0 100 0 - 5.0-6.9 HD3 LYS 76 - QG1 VAL 73 far 0 81 0 - 5.8-7.5 HB2 ARG 109 - QG1 VAL 73 far 0 99 0 - 6.0-8.7 HG LEU 116 - QG1 VAL 73 far 0 78 0 - 6.6-7.9 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 8591 from aliabs.peaks (1.54, 0.12, 19.46 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.95: HB3 LEU 79 + QG1 VAL 73 OK 95 96 100 99 2.1-3.9 3.0/8715=71, 3.6/8562=60...(22) HG3 LYS 76 - QG1 VAL 73 far 5 100 5 - 5.0-6.9 HD2 LYS 76 - QG1 VAL 73 far 5 99 5 - 4.9-7.4 HG2 ARG 109 - QG1 VAL 73 far 0 71 0 - 6.1-8.2 QB ALA 135 - QG1 VAL 73 far 0 100 0 - 6.6-7.1 HG3 LYS 85 - QG1 VAL 73 far 0 99 0 - 6.8-7.8 HD2 LYS 85 - QG1 VAL 73 far 0 60 0 - 7.4-9.7 HB2 LYS 123 - QG1 VAL 73 far 0 76 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 8592 from aliabs.peaks (1.85, 0.12, 19.46 ppm; 4.99 A): 3 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 4.4-4.8 3.0/8589=79...(22) HG LEU 69 + QG1 VAL 73 OK 98 98 100 100 4.6-5.2 8597/2.1=93, ~8595=84...(26) HB3 LEU 126 + QG1 VAL 73 OK 53 97 60 91 4.8-7.1 3.1/10249=79...(8) HB VAL 80 - QG1 VAL 73 far 0 78 0 - 5.9-6.3 HB3 LYS 85 - QG1 VAL 73 far 0 92 0 - 8.1-9.9 HB3 MET 68 - QG1 VAL 73 far 0 63 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 8593 from aliabs.peaks (0.34, 0.77, 23.82 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 91 + QG2 VAL 73 OK 99 99 100 100 2.4-2.8 8977=53, 8586/2.1=46...(33) QD1 ILE 91 - QD2 LEU 108 far 0 79 0 - 4.9-6.5 QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.3-8.2 QD2 LEU 42 - QD2 LEU 108 far 0 72 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 8594 from aliabs.peaks (0.43, 0.77, 23.82 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.98: QG2 VAL 82 + QG2 VAL 73 OK 98 98 100 100 1.9-2.8 8585/2.1=76...(37) QG2 VAL 82 - QD2 LEU 108 far 0 76 0 - 5.9-7.9 QD2 LEU 132 - QG2 VAL 73 far 0 85 0 - 6.7-7.8 HG2 LYS 114 - QD2 LEU 108 far 0 62 0 - 8.6-11.6 QD2 LEU 132 - QD2 LEU 108 far 0 62 0 - 9.6-10.6 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8595 from aliabs.peaks (1.17, 0.77, 23.82 ppm; 3.19 A): 5 out of 15 assignments used, quality = 1.00: QD1 LEU 69 + QG2 VAL 73 OK 96 97 100 100 2.8-3.4 2.1/8597=49, 8473=38...(30) QG2 THR 92 + QD2 LEU 108 OK 73 74 100 99 1.8-3.8 9028/2.1=45, 9028=44...(28) QD1 LEU 69 + QD2 LEU 108 OK 69 74 100 93 1.7-2.4 2.1/8477=34, 8473=32...(22) HB3 LEU 108 + QD2 LEU 108 OK 54 54 100 100 2.0-3.2 3.2=100 HB2 LEU 72 + QG2 VAL 73 OK 43 95 50 91 3.8-4.4 6759/2179=41...(16) HG LEU 64 - QD2 LEU 108 far 0 62 0 - 4.1-5.7 HB3 LEU 108 - QG2 VAL 73 far 0 76 0 - 4.5-5.6 HG2 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.5-6.8 QG2 THR 92 - QG2 VAL 73 far 0 97 0 - 5.5-6.0 HB2 LEU 72 - QD2 LEU 108 far 0 72 0 - 5.8-7.9 QD1 LEU 26 - QD2 LEU 108 far 0 44 0 - 6.5-8.9 HG LEU 64 - QG2 VAL 73 far 0 85 0 - 7.6-8.3 HG2 LYS 76 - QD2 LEU 108 far 0 80 0 - 7.9-10.9 QD1 LEU 26 - QG2 VAL 73 far 0 63 0 - 8.6-9.8 HG12 ILE 56 - QD2 LEU 108 far 0 64 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 8596 from aliabs.peaks (1.41, 0.77, 23.82 ppm; 3.71 A): 2 out of 10 assignments used, quality = 0.95: HB VAL 82 + QG2 VAL 73 OK 89 89 100 100 3.0-3.8 2.1/8594=78...(31) HB2 LEU 69 + QG2 VAL 73 OK 53 71 75 99 3.4-4.9 3.2/8595=71, 3.0/8597=55...(19) HB2 LEU 69 - QD2 LEU 108 poor 20 50 40 - 4.2-5.4 HB2 ARG 109 - QG2 VAL 73 far 0 85 0 - 5.6-8.2 HG LEU 116 - QG2 VAL 73 far 0 100 0 - 5.8-7.4 HB2 ARG 109 - QD2 LEU 108 far 0 62 0 - 6.3-7.2 HG LEU 116 - QD2 LEU 108 far 0 79 0 - 6.7-9.3 HB VAL 82 - QD2 LEU 108 far 0 65 0 - 6.9-9.4 HG3 LYS 93 - QD2 LEU 108 far 0 79 0 - 8.9-10.6 HD2 LYS 114 - QD2 LEU 108 far 0 67 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 8597 from aliabs.peaks (1.86, 0.77, 23.82 ppm; 3.66 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 69 + QG2 VAL 73 OK 100 100 100 100 2.4-3.0 2.1/8595=89, 3.7/8573=37...(21) HG LEU 69 + QD2 LEU 108 OK 77 80 100 95 2.8-4.4 2.1/8477=41, 2.1/8473=31...(21) HB3 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.8-5.5 HB3 LYS 93 - QD2 LEU 108 far 0 42 0 - 6.9-8.8 HB3 LEU 126 - QG2 VAL 73 far 0 100 0 - 7.4-9.6 HB2 LYS 93 - QD2 LEU 108 far 0 62 0 - 7.4-9.4 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 8.2-10.5 HB3 LYS 76 - QD2 LEU 108 far 0 80 0 - 8.7-11.3 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 8.7-9.5 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8600 from aliabs.peaks (3.43, 0.77, 23.82 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.98: HA THR 74 + QG2 VAL 73 OK 87 87 100 100 5.3-5.4 3.0/2184=81, 8604/2.1=68...(19) HB3 TYR 112 + QG2 VAL 73 OK 85 85 100 100 3.3-5.2 2.7/8553=91, ~8551=58...(13) HB3 TYR 112 - QD2 LEU 108 poor 20 62 75 43 4.0-7.1 2.7/8553=13, 2.9/9302=12...(8) HD2 PRO 98 - QD2 LEU 108 poor 10 79 30 40 4.5-7.5 9031/9028=34, 9111/3505=9 Violated in 0 structures by 0.00 A. Peak 8603 from aliabs.peaks (0.64, 3.41, 66.33 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HA THR 74 OK 100 100 100 100 1.9-3.2 9493=99, 9492/3.0=81...(27) QD2 LEU 79 - HA THR 74 far 0 99 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 8604 from aliabs.peaks (0.11, 3.41, 66.33 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 73 + HA THR 74 OK 96 96 100 100 3.0-3.3 6778/3.0=93...(25) Violated in 0 structures by 0.00 A. Peak 8605 from aliabs.peaks (0.64, 3.71, 68.35 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 126 + HB THR 74 OK 99 99 100 100 1.8-3.0 9492=98, 9493/3.0=66...(22) QD2 LEU 79 - HB THR 74 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 8607 from aliabs.peaks (3.08, 3.41, 66.33 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 78 + HA THR 74 OK 99 99 100 100 1.9-3.5 3.0/8692=94, 1.8/8609=89...(15) Violated in 0 structures by 0.00 A. Peak 8609 from aliabs.peaks (4.30, 3.41, 66.33 ppm; 5.85 A): 1 out of 1 assignment used, quality = 0.87: HA3 GLY 78 + HA THR 74 OK 87 87 100 100 1.8-3.7 1.8/8607=100...(15) Violated in 0 structures by 0.00 A. Peak 8611 from aliabs.peaks (2.74, 0.80, 22.30 ppm; 4.51 A): 6 out of 34 assignments used, quality = 0.99: HB3 TYR 70 + QG2 THR 74 OK 82 92 100 90 4.3-4.8 3.0/8480=67, 2.6/9933=28...(6) HG3 MET 113 + QD1 LEU 79 OK 82 86 95 100 2.7-5.6 8725/2.1=78...(26) HB2 ASN 84 + QG1 VAL 80 OK 46 48 100 96 3.5-5.1 3.5/8765=50...(8) HB3 GLU 120 + QG2 THR 74 OK 41 87 75 62 2.4-6.8 3.0/8618=29, 3.6/9438=23...(8) HB3 GLU 120 + QD2 LEU 126 OK 22 70 35 89 1.9-8.3 ~9494=29, ~9494=24...(17) HB2 ASN 96 + QD2 LEU 95 OK 20 67 30 100 3.2-6.3 7131/7128=74...(14) HE2 LYS 76 - QD2 LEU 72 poor 17 85 20 - 4.2-7.4 HE3 LYS 76 - QD2 LEU 72 far 8 77 10 - 4.8-8.1 HB3 GLU 120 - QD1 LEU 79 far 0 70 0 - 5.9-7.3 HE2 LYS 76 - QD2 LEU 95 far 0 58 0 - 6.0-11.0 HB3 TYR 70 - QD2 LEU 126 far 0 76 0 - 6.4-10.4 HB3 TYR 70 - QD2 LEU 95 far 0 56 0 - 6.5-8.1 HB3 TYR 70 - QD2 LEU 72 far 0 82 0 - 6.6-8.5 HB3 TYR 70 - QD1 LEU 79 far 0 75 0 - 6.6-9.2 HE2 LYS 114 - QD1 LEU 79 far 0 66 0 - 6.6-10.9 HB2 ASN 84 - QD1 LEU 79 far 0 68 0 - 6.7-8.9 HB2 ASN 96 - QD2 LEU 72 far 0 94 0 - 6.9-9.0 HG3 MET 113 - QD2 LEU 126 far 0 86 0 - 7.0-14.4 HG3 MET 113 - QG1 VAL 80 far 0 63 0 - 7.0-10.1 HE3 LYS 76 - QD2 LEU 95 far 0 52 0 - 7.3-12.0 HB3 ASP 137 - QG1 VAL 80 far 0 54 0 - 7.3-8.8 HB3 GLU 120 - QG1 VAL 80 far 0 49 0 - 7.7-10.3 HB2 PHE 38 - QG2 THR 74 far 0 76 0 - 7.8-9.8 HE2 LYS 76 - QG2 THR 74 far 0 95 0 - 8.0-10.1 HE2 LYS 76 - QD1 LEU 79 far 0 78 0 - 8.2-12.2 HG3 MET 113 - QG2 THR 74 far 0 100 0 - 8.2-10.9 HE3 LYS 76 - QD1 LEU 79 far 0 70 0 - 8.6-10.8 HE3 LYS 76 - QG2 THR 74 far 0 87 0 - 8.6-9.9 HE2 LYS 76 - QD2 LEU 126 far 0 79 0 - 8.8-12.4 HB2 ASN 84 - QD2 LEU 126 far 0 68 0 - 8.8-12.0 HB3 ASP 137 - QD1 LEU 79 far 0 75 0 - 9.3-11.5 HB2 PHE 38 - QD2 LEU 126 far 0 60 0 - 9.4-13.3 HE3 LYS 76 - QD2 LEU 126 far 0 70 0 - 9.5-12.8 HB2 PHE 38 - QD2 LEU 72 far 0 66 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 8613 from aliabs.peaks (2.11, 0.80, 22.30 ppm; 3.82 A): 4 out of 25 assignments used, quality = 1.00: HB VAL 73 + QG2 THR 74 OK 96 98 100 98 2.9-3.3 3.0/9956=47...(16) HB VAL 73 + QD1 LEU 79 OK 61 83 75 98 4.0-6.8 8802/8616=40...(17) HB2 GLU 75 + QD2 LEU 72 OK 50 77 65 100 4.2-5.4 11608=61, 8630/2.1=52...(24) HB2 GLU 131 + QG1 VAL 80 OK 38 38 100 100 1.9-3.6 1.8/9557=53, 10404=48...(22) HB2 GLU 75 - QG2 THR 74 far 0 87 0 - 5.4-6.7 HB VAL 73 - QD2 LEU 126 far 0 83 0 - 5.6-9.0 HB VAL 73 - QD2 LEU 72 far 0 90 0 - 5.8-6.7 HB2 GLU 131 - QD1 LEU 79 far 0 55 0 - 5.9-10.0 HB VAL 73 - QD2 LEU 95 far 0 63 0 - 6.2-8.8 HB2 GLU 75 - QD2 LEU 126 far 0 70 0 - 6.2-9.1 HB2 PRO 129 - QD1 LEU 79 far 0 58 0 - 7.3-10.3 HB2 GLU 75 - QD2 LEU 95 far 0 52 0 - 7.4-11.3 HG2 GLN 111 - QD2 LEU 95 far 0 55 0 - 7.5-10.2 HB2 PRO 129 - QG1 VAL 80 far 0 40 0 - 8.0-8.5 HB3 GLN 25 - QD2 LEU 95 far 0 61 0 - 8.0-11.6 HG2 GLU 122 - QD2 LEU 126 far 0 70 0 - 8.2-12.5 HG2 GLN 111 - QD1 LEU 79 far 0 74 0 - 8.3-11.0 HB2 GLU 131 - QD2 LEU 126 far 0 56 0 - 8.4-11.6 HG2 PRO 118 - QD2 LEU 126 far 0 87 0 - 8.5-13.5 HB2 PRO 129 - QD2 LEU 126 far 0 58 0 - 8.6-12.7 HG2 PRO 118 - QG2 THR 74 far 0 100 0 - 8.7-10.9 HG2 GLU 122 - QG2 THR 74 far 0 87 0 - 8.8-11.0 HG2 PRO 118 - QD1 LEU 79 far 0 87 0 - 8.9-10.7 HB2 GLU 75 - QD1 LEU 79 far 0 70 0 - 9.2-11.4 HB VAL 73 - QG1 VAL 80 far 0 60 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 8615 from aliabs.peaks (0.33, 0.80, 22.30 ppm; 3.95 A): 1 out of 13 assignments used, quality = 0.88: QD1 ILE 91 + QD2 LEU 72 OK 88 88 100 100 3.7-4.4 8542=92, 8541/2.1=78...(25) QD1 ILE 91 - QD2 LEU 95 poor 12 61 20 - 4.6-7.0 QD1 ILE 91 - QD1 LEU 79 far 0 81 0 - 4.9-7.3 QD1 ILE 91 - QG2 THR 74 far 0 97 0 - 5.7-6.1 HG2 LYS 123 - QG2 THR 74 far 0 99 0 - 6.3-8.9 QD2 LEU 42 - QG2 THR 74 far 0 87 0 - 6.5-7.8 QD1 ILE 91 - QD2 LEU 126 far 0 81 0 - 6.9-9.8 HG2 LYS 123 - QD2 LEU 126 far 0 84 0 - 7.3-10.2 QD2 LEU 42 - QD1 LEU 79 far 0 70 0 - 7.3-9.4 QD2 LEU 42 - QD2 LEU 95 far 0 52 0 - 7.7-9.0 QD2 LEU 42 - QD2 LEU 126 far 0 70 0 - 7.7-11.8 QD1 ILE 91 - QG1 VAL 80 far 0 58 0 - 8.5-8.9 QD2 LEU 42 - QD2 LEU 72 far 0 77 0 - 8.7-10.6 Violated in 19 structures by 0.23 A. Peak 8616 from aliabs.peaks (0.44, 0.80, 22.30 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.77: QG2 VAL 82 + QD1 LEU 79 OK 77 84 95 97 3.9-5.6 2.1/9941=57...(15) QG2 VAL 82 - QG2 THR 74 far 0 99 0 - 4.8-5.3 QG2 VAL 82 - QD2 LEU 126 far 0 84 0 - 5.3-8.0 QG2 VAL 82 - QD2 LEU 72 far 0 91 0 - 5.8-6.4 QG2 VAL 82 - QG1 VAL 80 far 0 61 0 - 6.1-6.5 QG2 VAL 82 - QD2 LEU 95 far 0 64 0 - 6.5-9.0 HG2 LYS 114 - QD1 LEU 79 far 0 87 0 - 7.3-10.9 Violated in 20 structures by 0.36 A. Peak 8618 from aliabs.peaks (4.19, 0.80, 22.30 ppm; 3.89 A): 2 out of 22 assignments used, quality = 0.44: HA GLU 120 + QG2 THR 74 OK 29 60 100 47 3.4-4.8 2.9/9438=17, 3.6/9450=13...(9) HA LEU 64 + QD2 LEU 95 OK 22 57 45 84 3.4-5.9 6622/9853=52, 9838=49...(5) HA CYS 121 - QD2 LEU 126 poor 13 70 40 47 3.1-7.5 10313/7579=29...(5) HA GLU 120 - QD2 LEU 126 poor 10 47 45 49 2.1-7.2 4013/2.1=12...(9) HA ALA 134 - QG1 VAL 80 far 0 46 0 - 5.8-6.9 HA CYS 121 - QG2 THR 74 far 0 87 0 - 5.9-7.8 HA TRP 88 - QD1 LEU 79 far 0 85 0 - 5.9-8.4 HA PHE 67 - QD2 LEU 95 far 0 62 0 - 5.9-6.9 HA GLU 120 - QD1 LEU 79 far 0 46 0 - 6.0-9.2 HA TRP 88 - QD2 LEU 95 far 0 65 0 - 6.4-9.3 HA PHE 67 - QD2 LEU 72 far 0 89 0 - 6.8-8.8 HA PHE 67 - QG2 THR 74 far 0 97 0 - 7.0-7.3 HA TRP 88 - QD2 LEU 72 far 0 92 0 - 7.3-7.8 HA ALA 134 - QD1 LEU 79 far 0 66 0 - 7.9-10.7 HA CYS 121 - QD1 LEU 79 far 0 70 0 - 8.6-10.6 HA LEU 64 - QD2 LEU 72 far 0 84 0 - 8.6-10.9 HA CYS 121 - QG1 VAL 80 far 0 49 0 - 8.8-10.1 HA PHE 38 - QG2 THR 74 far 0 73 0 - 9.0-10.9 HA GLU 120 - QG1 VAL 80 far 0 31 0 - 9.1-11.4 HA TRP 88 - QG2 THR 74 far 0 99 0 - 9.2-9.8 HA PHE 67 - QD1 LEU 79 far 0 82 0 - 9.4-12.3 HA PHE 67 - QD2 LEU 126 far 0 82 0 - 9.5-12.7 Violated in 3 structures by 0.04 A. Peak 8620 from aliabs.peaks (6.81, 0.80, 22.30 ppm; 3.73 A): 1 out of 16 assignments used, quality = 0.56: HZ2 TRP 88 + QD1 LEU 79 OK 56 58 100 97 1.8-4.0 2.5/8721=62, 4.3/9935=31...(21) QD PHE 67 - QD2 LEU 95 far 0 42 0 - 5.0-5.9 QD PHE 67 - QD2 LEU 72 far 0 64 0 - 5.1-6.8 H LYS 76 - QG2 THR 74 far 0 100 0 - 5.3-5.5 H LYS 76 - QD2 LEU 72 far 0 93 0 - 5.3-6.5 H LYS 76 - QD2 LEU 126 far 0 86 0 - 5.5-8.1 HZ2 TRP 88 - QG1 VAL 80 far 0 40 0 - 6.9-7.8 QD PHE 67 - QG2 THR 74 far 0 73 0 - 7.3-7.8 H LYS 76 - QD1 LEU 79 far 0 86 0 - 7.4-9.3 HZ2 TRP 88 - QG2 THR 74 far 0 73 0 - 8.2-8.9 HZ2 TRP 88 - QD2 LEU 126 far 0 58 0 - 8.2-12.3 H LYS 76 - QD2 LEU 95 far 0 65 0 - 8.4-11.2 HZ2 TRP 88 - QD2 LEU 95 far 0 42 0 - 9.0-11.6 H LYS 76 - QG1 VAL 80 far 0 63 0 - 9.5-10.4 QD PHE 67 - QD2 LEU 126 far 0 58 0 - 9.8-12.4 HZ2 TRP 88 - QD2 LEU 72 far 0 64 0 - 9.9-10.8 Violated in 1 structures by 0.01 A. Peak 8629 from aliabs.peaks (1.15, 2.13, 28.78 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.93: HG2 LYS 76 + HB2 GLU 75 OK 93 93 100 100 4.1-5.5 8636/1.8=86...(19) QD1 LEU 69 - HB2 GLU 75 far 0 63 0 - 8.1-9.9 Violated in 4 structures by 0.08 A. Peak 8630 from aliabs.peaks (0.76, 2.13, 28.78 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 72 + HB2 GLU 75 OK 89 93 95 100 3.2-7.2 8637/1.8=82...(21) QG2 VAL 73 - HB2 GLU 75 far 0 89 0 - 6.3-7.9 QD2 LEU 108 - HB2 GLU 75 far 0 100 0 - 9.7-12.0 QD1 LEU 108 - HB2 GLU 75 far 0 98 0 - 9.8-12.5 Violated in 5 structures by 0.18 A. Peak 8631 from aliabs.peaks (0.58, 2.13, 28.78 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.92: QG1 VAL 71 + HB2 GLU 75 OK 92 92 100 100 2.8-4.2 8643/2214=73...(17) QD1 LEU 66 - HG3 PRO 118 far 0 50 0 - 8.4-10.2 QD1 LEU 132 - HG3 PRO 118 far 0 50 0 - 8.6-11.2 Violated in 1 structures by 0.00 A. Peak 8632 from aliabs.peaks (0.57, 2.20, 36.56 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 71 - HG2 GLU 75 far 0 71 0 - 4.9-5.6 Violated in 20 structures by 1.70 A. Peak 8633 from aliabs.peaks (0.77, 2.20, 36.56 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 72 + HG2 GLU 75 OK 95 100 95 100 3.2-6.2 8637/2227=64...(19) QD2 LEU 72 - HG2 GLU 75 far 4 81 5 - 4.0-5.9 QG2 VAL 73 - HG2 GLU 75 far 0 100 0 - 6.4-7.1 QD2 LEU 95 - HG2 GLU 75 far 0 65 0 - 8.3-10.9 QD1 LEU 79 - HG2 GLU 75 far 0 60 0 - 9.1-11.5 Violated in 1 structures by 0.11 A. Peak 8634 from aliabs.peaks (1.16, 2.20, 36.56 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.0-3.5 8636/2227=71...(14) HB2 LEU 72 + HG2 GLU 75 OK 83 83 100 100 4.9-5.3 3.0/8645=76, 3.1/8633=73...(32) QD1 LEU 69 - HG2 GLU 75 far 0 87 0 - 8.8-9.4 HG12 ILE 56 - HG2 GLU 28 far 0 26 0 - 9.0-15.3 QG2 THR 18 - HG2 GLU 28 far 0 29 0 - 9.4-20.5 Violated in 0 structures by 0.00 A. Peak 8635 from aliabs.peaks (1.53, 2.20, 36.56 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 76 + HG2 GLU 75 OK 99 99 100 100 3.7-4.6 2285/8646=53...(22) HD2 LYS 76 + HG2 GLU 75 OK 88 89 100 100 1.9-4.4 2296/8646=50...(23) HB2 LEU 29 - HG2 GLU 28 far 0 43 0 - 6.1-8.5 HG3 LYS 85 - HG2 GLU 75 far 0 100 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 8636 from aliabs.peaks (1.16, 1.98, 28.78 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 76 + HB3 GLU 75 OK 100 100 100 100 4.4-5.2 6814/6808=70, 11555=67...(18) HB2 LEU 72 - HB3 GLU 75 far 12 83 15 - 4.8-6.7 QD1 LEU 69 - HB3 GLU 75 far 0 87 0 - 8.4-9.8 Violated in 20 structures by 0.41 A. Peak 8637 from aliabs.peaks (0.76, 1.98, 28.78 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 72 + HB3 GLU 75 OK 92 97 95 100 3.4-6.5 8630/1.8=72...(22) QG2 VAL 73 - HB3 GLU 75 far 0 95 0 - 6.4-7.8 Violated in 9 structures by 0.25 A. Peak 8638 from aliabs.peaks (0.59, 1.98, 28.78 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 71 + HB3 GLU 75 OK 99 100 100 100 2.7-4.1 8631/1.8=77...(11) Violated in 0 structures by 0.00 A. Peak 8639 from aliabs.peaks (0.33, 1.98, 28.78 ppm; 5.53 A): 1 out of 1 assignment used, quality = 0.80: QD1 ILE 91 + HB3 GLU 75 OK 80 95 85 100 5.3-6.7 8541/8637=83...(7) Violated in 17 structures by 0.66 A. Peak 8640 from aliabs.peaks (3.84, 2.29, 36.56 ppm; 4.89 A): 2 out of 14 assignments used, quality = 0.74: HA LEU 72 + HG3 GLU 75 OK 63 63 100 100 1.7-2.0 8645/1.8=87, 3.8/8642=55...(17) HB2 SER 127 + HG2 GLU 131 OK 30 67 45 99 3.8-8.2 10288/1.8=71...(8) HD2 PRO 118 - HG2 GLU 120 far 4 71 5 - 5.2-8.8 HB2 SER 127 - HG3 GLU 120 lone 1 89 35 5 3.2-9.8 10363/9989=2, 10361/11604=1 HB2 SER 127 - HG2 GLU 120 lone 1 84 30 3 4.0-10.8 10361/11604=2 HD2 PRO 118 - HG3 GLU 120 far 0 75 0 - 6.4-9.1 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.2-9.8 HA MET 68 - HG3 GLU 75 far 0 78 0 - 7.6-8.5 HA LEU 66 - HG2 GLU 120 far 0 86 0 - 9.5-14.3 HA LEU 72 - HG2 GLU 120 far 0 48 0 - 9.6-14.0 HA THR 110 - HG2 GLU 120 far 0 63 0 - 9.8-15.3 HA LEU 72 - HG3 GLU 120 far 0 51 0 - 9.9-13.6 HA GLN 133 - HG3 GLU 120 far 0 90 0 - 10.0-16.1 HA LEU 66 - HG3 GLU 120 far 0 91 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 8641 from aliabs.peaks (1.16, 2.29, 36.56 ppm; 4.92 A): 2 out of 10 assignments used, quality = 1.00: HG2 LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.0-3.0 8636/2222=76...(24) HB2 LEU 72 + HG3 GLU 75 OK 85 85 100 100 3.3-3.9 3.0/8640=64, 3.1/8642=62...(35) HG2 LYS 76 - HG2 GLU 90 far 6 38 15 - 5.0-7.5 HB2 LEU 72 - HG2 GLU 90 far 0 28 0 - 6.0-7.6 QG2 THR 92 - HG2 GLU 90 far 0 38 0 - 6.3-8.0 QD1 LEU 69 - HG3 GLU 75 far 0 89 0 - 7.5-8.0 QD1 LEU 69 - HG2 GLU 120 far 0 71 0 - 8.0-12.4 QD1 LEU 69 - HG2 GLU 90 far 0 30 0 - 8.4-9.5 QD1 LEU 69 - HG3 GLU 120 far 0 75 0 - 9.0-12.0 QG2 THR 92 - HG3 GLU 75 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8642 from aliabs.peaks (0.73, 2.29, 36.56 ppm; 4.38 A): 1 out of 11 assignments used, quality = 0.27: QD2 LEU 87 + HG2 GLU 90 OK 27 27 100 100 2.9-4.6 8898/3.0=56, 8954/4.6=48...(27) QD1 LEU 87 - HG3 GLU 75 poor 20 99 20 - 5.0-6.1 QD1 LEU 87 - HG2 GLU 90 poor 13 37 35 - 3.5-6.4 QD2 LEU 87 - HG3 GLU 75 far 4 83 5 - 5.0-7.7 QD2 LEU 108 - HG2 GLU 90 far 0 22 0 - 8.1-10.4 QD2 LEU 108 - HG3 GLU 75 far 0 71 0 - 8.8-10.7 QD1 LEU 87 - HG2 GLU 131 far 0 65 0 - 9.1-14.1 QD1 LEU 87 - HG3 GLU 120 far 0 87 0 - 9.2-11.8 QD1 LEU 87 - HG2 GLU 120 far 0 83 0 - 9.4-12.0 QD2 LEU 87 - HG3 GLU 120 far 0 69 0 - 9.5-13.6 QD2 LEU 87 - HG2 GLU 120 far 0 65 0 - 10.0-13.6 Violated in 9 structures by 0.06 A. Peak 8643 from aliabs.peaks (0.57, 2.29, 36.56 ppm; 3.46 A): 1 out of 11 assignments used, quality = 0.61: QG1 VAL 71 + HG3 GLU 75 OK 61 81 80 95 3.9-4.5 8512=51, 8631/2214=42...(11) QD1 LEU 132 - HG3 GLU 120 far 0 49 0 - 4.7-10.0 QD1 LEU 132 - HG2 GLU 131 far 0 34 0 - 4.9-8.1 QD1 LEU 132 - HG2 GLU 120 far 0 46 0 - 5.2-9.0 QD1 LEU 42 - HG2 GLU 120 far 0 55 0 - 6.1-9.3 QD1 LEU 42 - HG3 GLU 120 far 0 58 0 - 6.3-9.1 QG1 VAL 71 - HG2 GLU 120 far 0 63 0 - 8.0-12.0 QG1 VAL 71 - HG3 GLU 120 far 0 67 0 - 8.0-11.9 QD1 LEU 66 - HG2 GLU 120 far 0 46 0 - 8.6-12.1 QG1 VAL 71 - HG2 GLU 90 far 0 26 0 - 8.8-10.8 QD1 LEU 66 - HG3 GLU 120 far 0 49 0 - 9.4-11.8 Violated in 20 structures by 0.73 A. Peak 8644 from aliabs.peaks (0.31, 2.29, 36.56 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.57: QD1 ILE 91 + HG3 GLU 75 OK 57 57 100 100 3.6-4.3 8639/2222=71...(18) HG2 LYS 123 - HG3 GLU 120 far 3 54 5 - 6.9-10.5 HG2 LYS 123 - HG2 GLU 120 far 0 50 0 - 8.0-10.4 QD1 ILE 91 - HG2 GLU 120 far 0 43 0 - 8.2-11.5 QD1 ILE 91 - HG3 GLU 120 far 0 46 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 8645 from aliabs.peaks (3.85, 2.20, 36.56 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.88: HA LEU 72 + HG2 GLU 75 OK 88 89 100 100 3.3-3.6 2216/2227=63...(13) HA LYS 36 - HG2 GLU 28 far 0 41 0 - 7.8-10.7 HA MET 68 - HG2 GLU 75 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8646 from aliabs.peaks (4.15, 2.20, 36.56 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.8-3.1 3.0/2230=68, ~2237=49...(14) Violated in 0 structures by 0.00 A. Peak 8647 from aliabs.peaks (4.16, 2.13, 28.78 ppm; 5.34 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 76 + HB2 GLU 75 OK 100 100 100 100 4.7-5.6 3.0/6807=95, 8646/3.0=88...(14) HA GLU 120 - HG3 PRO 118 far 0 73 0 - 7.4-9.3 HA CYS 121 - HG3 PRO 118 far 0 59 0 - 8.5-10.1 HB2 SER 44 - HG3 PRO 118 far 0 75 0 - 9.9-11.5 HA LEU 126 - HB2 GLU 75 far 0 99 0 - 10.0-13.0 Violated in 16 structures by 0.11 A. Peak 8652 from aliabs.peaks (0.71, 4.16, 54.47 ppm; 3.94 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 87 + HA LYS 76 OK 97 97 100 100 3.1-3.9 8903=77, 10772/2.9=62...(36) QD2 LEU 87 + HA LYS 76 OK 40 100 40 100 3.0-5.5 2.1/8903=63...(35) Violated in 0 structures by 0.00 A. Peak 8653 from aliabs.peaks (0.43, 4.16, 54.47 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 82 + HA LYS 76 OK 93 97 95 100 4.3-5.5 8821=94, 8801/2.9=81...(25) Violated in 13 structures by 0.22 A. Peak 8654 from aliabs.peaks (0.73, 1.48, 31.66 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LYS 76 OK 100 100 100 100 1.6-1.9 11145=87, 8903/2.9=64...(46) QD2 LEU 87 + HB2 LYS 76 OK 93 93 100 100 2.0-3.8 2.1/11145=74, 11146=62...(44) Violated in 0 structures by 0.00 A. Peak 8655 from aliabs.peaks (0.42, 1.48, 31.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 82 + HB2 LYS 76 OK 83 83 100 100 2.7-4.0 8801/1.8=65...(22) Violated in 1 structures by 0.00 A. Peak 8658 from aliabs.peaks (0.33, 1.17, 24.61 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + HG2 LYS 76 OK 97 97 100 100 2.2-4.5 8979=77, 8661/1.8=74...(27) Violated in 1 structures by 0.02 A. Peak 8660 from aliabs.peaks (0.73, 1.53, 24.61 ppm; 3.88 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HG3 LYS 76 OK 99 99 100 100 2.0-3.5 8882/11568=62...(44) QD2 LEU 87 + HG3 LYS 76 OK 78 87 90 100 2.2-4.9 11146/3.0=38, ~10772=35...(42) QD2 LEU 108 - HG3 LYS 76 far 0 65 0 - 7.7-10.4 QD2 LEU 108 - HG2 LYS 93 far 0 60 0 - 8.1-9.7 QD2 LEU 87 - HG2 LYS 93 far 0 81 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 8661 from aliabs.peaks (0.34, 1.53, 24.61 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 91 + HG3 LYS 76 OK 98 98 100 100 1.8-4.0 8979/1.8=95, 8666/3.0=73...(19) QD1 ILE 91 - HG2 LYS 93 far 0 93 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 8662 from aliabs.peaks (0.71, 1.54, 27.63 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.89: QD1 LEU 87 + HD2 LYS 76 OK 83 97 85 100 2.3-4.6 8665/1.8=45...(33) QD2 LEU 87 + HD2 LYS 76 OK 40 100 40 99 1.9-4.9 11146/3.5=33...(30) Violated in 4 structures by 0.01 A. Peak 8663 from aliabs.peaks (0.33, 1.54, 27.63 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + HD2 LYS 76 OK 93 93 100 100 2.3-4.7 8666/1.8=91, 8979/3.0=75...(15) Violated in 6 structures by 0.03 A. Peak 8664 from aliabs.peaks (0.43, 1.54, 27.63 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HD2 LYS 76 OK 100 100 100 100 2.8-5.2 11718/1.8=89...(17) Violated in 11 structures by 0.12 A. Peak 8665 from aliabs.peaks (0.71, 1.36, 27.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.77: QD1 LEU 87 + HD3 LYS 76 OK 58 90 65 99 1.9-5.1 8662/1.8=48...(29) QD2 LEU 87 + HD3 LYS 76 OK 44 100 45 99 1.9-5.6 11146/3.5=33, ~8662=29...(27) QD1 ILE 83 - HD3 LYS 76 far 0 65 0 - 9.4-11.2 Violated in 14 structures by 0.36 A. Peak 8666 from aliabs.peaks (0.34, 1.36, 27.63 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 91 + HD3 LYS 76 OK 98 99 100 100 3.1-4.5 8663/1.8=70, 8979/3.0=66...(15) Violated in 8 structures by 0.19 A. Peak 8684 from aliabs.peaks (2.14, 3.52, 44.28 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.95: HG2 GLU 81 + HA2 GLY 77 OK 95 95 100 100 2.2-4.2 1.8/8771=98, 8768/1.8=91...(19) HB2 GLU 75 - HA2 GLY 77 far 0 97 0 - 7.1-8.3 HB VAL 73 - HA2 GLY 77 far 0 85 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 8685 from aliabs.peaks (1.73, 3.52, 44.28 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA2 GLY 77 OK 100 100 100 100 2.9-5.0 3.0/8771=70, 3.0/8769=69...(24) HB3 GLU 81 + HA2 GLY 77 OK 94 99 95 100 2.9-5.7 3.0/8771=70, 3.0/8769=69...(24) HB2 LYS 85 - HA2 GLY 77 far 0 90 0 - 7.5-10.1 Violated in 1 structures by 0.01 A. Peak 8686 from aliabs.peaks (0.65, 3.52, 44.28 ppm; 6.46 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 126 + HA2 GLY 77 OK 99 99 100 100 3.4-5.7 10258=98, 8673/3.0=96...(9) QD1 ILE 83 - HA2 GLY 77 far 0 63 0 - 8.2-9.6 QD2 LEU 79 - HA2 GLY 77 far 0 89 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 8687 from aliabs.peaks (0.79, 3.52, 44.28 ppm; 6.70 A): 3 out of 7 assignments used, quality = 0.99: QG2 THR 74 + HA2 GLY 77 OK 96 96 100 100 5.8-7.1 ~8682=78, 8672/3.0=77...(7) QD2 LEU 126 + HA2 GLY 77 OK 85 85 100 100 2.9-7.1 2.1/10258=99, ~8673=81...(8) QG1 VAL 80 + HA2 GLY 77 OK 25 85 30 97 6.6-8.5 9968/8769=81...(4) QG2 VAL 73 - HA2 GLY 77 far 0 92 0 - 7.8-8.2 QD1 LEU 79 - HA2 GLY 77 far 0 97 0 - 8.3-9.4 QD1 LEU 72 - HA2 GLY 77 far 0 87 0 - 8.4-11.1 QD2 LEU 72 - HA2 GLY 77 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8688 from aliabs.peaks (2.14, 4.37, 44.28 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLU 81 + HA3 GLY 77 OK 97 97 100 100 1.9-5.9 1.8/8773=99, 8768=96...(16) HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 7.1-8.3 HB VAL 73 - HA3 GLY 77 far 0 78 0 - 8.3-8.9 Violated in 3 structures by 0.05 A. Peak 8689 from aliabs.peaks (1.74, 4.37, 44.28 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA3 GLY 77 OK 100 100 100 100 2.8-4.9 3.0/8768=75, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.6-4.9 3.0/8768=75, 3.0/8773=74...(22) HB2 LYS 85 - HA3 GLY 77 far 0 85 0 - 6.2-10.4 Violated in 0 structures by 0.00 A. Peak 8690 from aliabs.peaks (2.28, 3.52, 44.28 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.98: HG3 GLU 81 + HA2 GLY 77 OK 89 89 100 100 2.5-5.6 1.8/8684=100...(18) HG3 GLU 75 + HA2 GLY 77 OK 81 95 100 86 7.2-7.7 ~8676=63, 8679/3.0=46, ~8678=29 HG3 GLU 120 - HA2 GLY 77 far 0 95 0 - 8.0-10.7 HG2 GLU 120 - HA2 GLY 77 far 0 99 0 - 8.1-10.8 HG2 GLU 90 - HA2 GLY 77 far 0 100 0 - 9.5-12.9 HG3 GLU 90 - HA2 GLY 77 far 0 85 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 8704 from aliabs.peaks (0.65, 3.08, 43.05 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HA2 GLY 78 OK 100 100 100 100 1.9-3.8 10256=99, 10253/1.8=92...(20) QD2 LEU 79 - HA2 GLY 78 far 5 97 5 - 4.9-6.4 HB3 LEU 116 - HA2 GLY 78 far 0 71 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 8705 from aliabs.peaks (0.78, 3.08, 43.05 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.76: QG2 THR 74 + HA2 GLY 78 OK 76 76 100 100 2.9-4.3 9954=57, 3.2/8607=51...(14) QG2 VAL 73 - HA2 GLY 78 far 0 100 0 - 5.2-6.4 QD1 LEU 79 - HA2 GLY 78 far 0 78 0 - 5.5-6.3 QD1 LEU 72 - HA2 GLY 78 far 0 99 0 - 8.4-9.9 QD2 LEU 72 - HA2 GLY 78 far 0 93 0 - 8.9-10.5 QD1 ILE 136 - HA2 GLY 78 far 0 100 0 - 9.0-10.9 Violated in 6 structures by 0.05 A. Peak 8706 from aliabs.peaks (0.41, 3.08, 43.05 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.64: QG2 VAL 82 + HA2 GLY 78 OK 64 68 100 95 4.1-5.0 11037/8607=67...(4) QD2 LEU 132 - HA2 GLY 78 far 10 100 10 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 8707 from aliabs.peaks (0.09, 3.08, 43.05 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8708 from aliabs.peaks (1.70, 4.28, 43.05 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 85 - HA3 GLY 78 far 0 76 0 - 9.0-11.5 Violated in 20 structures by 3.32 A. Peak 8709 from aliabs.peaks (1.86, 4.28, 43.05 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 126 + HA3 GLY 78 OK 100 100 100 100 2.4-5.0 3.1/10253=100, ~10256=93...(19) HB3 LYS 76 + HA3 GLY 78 OK 32 100 100 32 5.7-6.3 8592/8712=31 HB VAL 80 + HA3 GLY 78 OK 29 63 100 47 4.2-6.5 2.1/8762=46 HG LEU 69 - HA3 GLY 78 far 0 100 0 - 9.2-11.2 HB3 LYS 85 - HA3 GLY 78 far 0 98 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8710 from aliabs.peaks (0.79, 4.28, 43.05 ppm; 4.08 A): 2 out of 8 assignments used, quality = 1.00: QG2 THR 74 + HA3 GLY 78 OK 98 99 100 100 2.7-4.6 8705/1.8=64, 8700/3.0=53...(16) QD2 LEU 126 + HA3 GLY 78 OK 83 92 90 100 2.5-5.2 2.1/10253=86, ~10256=56...(17) QG2 VAL 73 - HA3 GLY 78 far 0 85 0 - 5.3-6.5 QG1 VAL 80 - HA3 GLY 78 far 0 92 0 - 5.5-7.3 QD1 LEU 79 - HA3 GLY 78 far 0 99 0 - 5.6-6.2 QD1 LEU 72 - HA3 GLY 78 far 0 78 0 - 8.4-11.0 QD1 ILE 136 - HA3 GLY 78 far 0 90 0 - 8.8-10.8 QD2 LEU 72 - HA3 GLY 78 far 0 100 0 - 8.9-10.7 Violated in 3 structures by 0.01 A. Peak 8711 from aliabs.peaks (0.64, 4.28, 43.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 126 + HA3 GLY 78 OK 97 97 100 100 1.9-3.8 10253=95, 10256/1.8=83...(17) QD2 LEU 79 - HA3 GLY 78 far 0 100 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 8712 from aliabs.peaks (0.10, 4.28, 43.05 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.76: QG1 VAL 73 + HA3 GLY 78 OK 76 76 100 100 2.6-4.1 8707/1.8=80...(13) Violated in 0 structures by 0.00 A. Peak 8714 from aliabs.peaks (0.42, 3.14, 58.71 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 82 + HA LEU 79 OK 92 92 100 100 2.6-3.5 10006=87, 2.1/2364=77...(15) QD2 LEU 132 - HA LEU 79 far 0 95 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 8715 from aliabs.peaks (0.11, 3.14, 58.71 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.88: QG1 VAL 73 + HA LEU 79 OK 88 89 100 99 1.8-1.9 8797/10006=50...(19) Violated in 0 structures by 0.00 A. Peak 8716 from aliabs.peaks (7.15, 0.64, 26.93 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.95: QD TYR 117 + QD2 LEU 79 OK 95 96 100 100 2.2-4.8 2.2/9981=68...(12) QD PHE 106 - QD2 LEU 79 far 0 73 0 - 8.1-10.8 QE TYR 115 - QD2 LEU 79 far 0 71 0 - 8.3-9.8 HZ PHE 106 - QD2 LEU 79 far 0 81 0 - 9.0-12.6 Violated in 4 structures by 0.06 A. Peak 8717 from aliabs.peaks (6.92, 0.64, 26.93 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 112 + QD2 LEU 79 OK 97 97 100 100 1.8-2.2 8719/2.1=76, 2.7/8727=45...(21) Violated in 0 structures by 0.00 A. Peak 8718 from aliabs.peaks (6.84, 0.64, 26.93 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.98: HZ2 TRP 88 + QD2 LEU 79 OK 98 98 100 100 3.9-5.3 8720/2.1=99, ~8721=65...(19) H LYS 76 - QD2 LEU 79 far 0 63 0 - 8.9-9.9 Violated in 2 structures by 0.03 A. Peak 8725 from aliabs.peaks (2.76, 0.64, 26.93 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.98: HG3 MET 113 + QD2 LEU 79 OK 98 98 100 100 1.8-4.3 1.8/9326=80, 8543/2.1=74...(17) HE2 LYS 114 - QD2 LEU 79 far 0 99 0 - 5.6-9.8 HB3 TYR 119 - QD2 LEU 79 far 0 73 0 - 6.7-8.5 HB3 TYR 70 - QD2 LEU 79 far 0 60 0 - 6.8-8.2 HG3 GLN 111 - QD2 LEU 79 far 0 65 0 - 7.9-10.9 Violated in 1 structures by 0.01 A. Peak 8726 from aliabs.peaks (3.23, 0.64, 26.93 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.91: HB3 TYR 117 + QD2 LEU 79 OK 71 96 75 99 2.8-6.4 2.7/8716=76...(8) HB2 TYR 112 + QD2 LEU 79 OK 68 68 100 100 2.2-5.3 2.7/8717=87, 1.8/8727=72...(18) HA VAL 73 - QD2 LEU 79 far 0 65 0 - 6.6-7.4 HD3 ARG 124 - QD2 LEU 79 far 0 100 0 - 8.0-11.8 Violated in 1 structures by 0.02 A. Peak 8727 from aliabs.peaks (3.42, 0.64, 26.93 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.97: HB3 TYR 112 + QD2 LEU 79 OK 97 97 100 100 3.0-5.2 2.7/8717=91...(16) HA THR 74 - QD2 LEU 79 far 0 97 0 - 6.4-7.6 Violated in 6 structures by 0.06 A. Peak 8728 from aliabs.peaks (3.60, 0.64, 26.93 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 109 + QD2 LEU 79 OK 98 98 100 100 3.4-5.8 9271/2.1=94...(15) Violated in 1 structures by 0.03 A. Peak 8729 from aliabs.peaks (3.99, 0.64, 26.93 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 2.2-4.2 9319=87, 3.0/9317=64...(21) HB3 SER 127 - QD2 LEU 79 far 15 100 15 - 4.1-7.6 HA LYS 114 - QD2 LEU 79 far 0 99 0 - 6.1-8.0 HA LEU 69 - QD2 LEU 79 far 0 90 0 - 7.6-9.1 HA GLU 122 - QD2 LEU 79 far 0 83 0 - 9.5-11.1 HB3 SER 138 - QD2 LEU 79 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 8730 from aliabs.peaks (3.02, 0.80, 22.65 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.86: HB3 ASP 65 + QD2 LEU 95 OK 86 88 100 98 1.8-3.2 1.8/8382=62...(20) HB3 ASP 65 - QD2 LEU 72 far 0 64 0 - 5.2-7.7 HB2 PHE 67 - QD2 LEU 95 far 0 98 0 - 5.2-7.6 HB2 PHE 67 - QD2 LEU 72 far 0 75 0 - 6.5-9.8 HB2 PHE 67 - QG2 THR 74 far 0 87 0 - 8.8-9.3 HB3 ASN 128 - QD1 LEU 79 far 0 63 0 - 8.8-11.6 HE2 LYS 34 - QG2 THR 74 far 0 46 0 - 9.2-14.0 HE2 LYS 34 - QD2 LEU 72 far 0 38 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 8732 from aliabs.peaks (3.64, 0.80, 22.65 ppm; 3.65 A): 4 out of 8 assignments used, quality = 0.97: HA THR 92 + QD2 LEU 95 OK 71 76 95 99 2.7-4.8 9067/2.1=42, 3.6/9035=31...(26) HA2 GLY 94 + QD2 LEU 72 OK 70 71 100 99 3.1-4.4 ~9258=47, 9053=47...(17) HA ARG 109 + QD1 LEU 79 OK 48 57 95 88 2.2-4.9 9271=36, 7354/9298=20...(17) HA2 GLY 94 + QD2 LEU 95 OK 30 95 40 79 3.8-6.7 3.5/3151=39...(12) HA THR 92 - QD2 LEU 72 far 0 54 0 - 5.3-6.7 HA ARG 109 - QG2 THR 74 far 0 44 0 - 8.6-9.7 HA ARG 109 - QD2 LEU 95 far 0 54 0 - 8.7-11.0 HA THR 92 - QD1 LEU 79 far 0 81 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 8733 from aliabs.peaks (4.00, 0.80, 22.65 ppm; 3.75 A): 3 out of 17 assignments used, quality = 0.98: HA LEU 69 + QD2 LEU 95 OK 80 94 85 100 2.6-5.2 2.9/8466=66, 9066/2.1=62...(28) HA MET 113 + QD1 LEU 79 OK 74 100 75 99 3.6-5.2 8729/2.1=55, 3.0/9316=48...(22) HA LEU 69 + QD2 LEU 72 OK 62 70 95 94 3.6-5.6 8468=29, 2009/3.2=26...(17) HB3 SER 127 - QD1 LEU 79 far 0 100 0 - 5.3-8.8 HA GLU 75 - QG2 THR 74 far 0 72 0 - 5.4-5.4 HB3 SER 127 - QG2 THR 74 far 0 87 0 - 5.5-8.7 HA GLU 75 - QD2 LEU 72 far 0 61 0 - 6.2-7.1 HA LEU 69 - QD1 LEU 79 far 0 97 0 - 6.3-9.4 HA LEU 69 - QG2 THR 74 far 0 82 0 - 6.3-6.8 HA VAL 63 - QD2 LEU 95 far 0 69 0 - 7.0-9.3 HA LYS 114 - QD1 LEU 79 far 0 100 0 - 7.3-8.6 HA MET 113 - QG2 THR 74 far 0 87 0 - 7.8-9.1 HB3 SER 138 - QD1 LEU 79 far 0 100 0 - 8.6-10.7 HA GLU 122 - QG2 THR 74 far 0 77 0 - 8.6-10.1 HA GLU 75 - QD1 LEU 79 far 0 89 0 - 9.5-11.3 HA GLU 75 - QD2 LEU 95 far 0 84 0 - 9.6-12.2 HB2 SER 138 - QD1 LEU 79 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8734 from aliabs.peaks (2.25, 0.64, 26.93 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 79 OK 100 100 100 100 1.9-4.3 9326=100, 1.8/8725=73...(20) HB3 MET 113 + QD2 LEU 79 OK 74 78 95 100 2.0-5.4 3.0/9326=60, 3.0/8725=57...(22) HG2 GLU 131 - QD2 LEU 79 far 0 71 0 - 7.0-10.4 HG3 PRO 129 - QD2 LEU 79 far 0 93 0 - 8.2-9.1 Violated in 1 structures by 0.01 A. Peak 8735 from aliabs.peaks (1.98, 0.64, 26.93 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.68: QE MET 113 + QD2 LEU 79 OK 68 68 100 100 1.7-4.8 9577/8738=71...(27) HB3 ARG 124 - QD2 LEU 79 far 0 92 0 - 7.1-9.7 HB2 GLN 111 - QD2 LEU 79 far 0 90 0 - 7.5-9.0 HB3 GLU 122 - QD2 LEU 79 far 0 65 0 - 8.3-9.8 Violated in 1 structures by 0.01 A. Peak 8736 from aliabs.peaks (1.76, 0.64, 26.93 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HB ILE 83 - QD2 LEU 79 far 14 93 15 - 5.5-6.4 HB2 GLU 81 - QD2 LEU 79 far 0 87 0 - 7.0-8.5 HG LEU 66 - QD2 LEU 79 far 0 100 0 - 8.6-12.1 Violated in 20 structures by 0.92 A. Peak 8737 from aliabs.peaks (0.95, 0.64, 26.93 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 91 - QD2 LEU 79 far 0 99 0 - 6.4-7.3 HB2 LEU 108 - QD2 LEU 79 far 0 71 0 - 6.5-8.2 QG2 THR 51 - QD2 LEU 79 far 0 90 0 - 7.8-9.0 QG1 VAL 53 - QD2 LEU 79 far 0 89 0 - 9.4-11.3 Violated in 20 structures by 1.22 A. Peak 8738 from aliabs.peaks (0.40, 0.64, 26.93 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + QD2 LEU 79 OK 98 98 100 100 1.8-2.7 10979/2.1=51...(30) HG3 LYS 123 - QD2 LEU 79 far 0 99 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 8739 from aliabs.peaks (0.11, 0.64, 26.93 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.89: QG1 VAL 73 + QD2 LEU 79 OK 89 89 100 100 3.4-4.1 8715/3.8=71, 8591/3.1=59...(21) Violated in 0 structures by 0.00 A. Peak 8742 from aliabs.peaks (0.68, 3.13, 67.65 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HA VAL 80 OK 100 100 100 100 1.9-2.5 9984/2426=63...(22) Violated in 0 structures by 0.00 A. Peak 8743 from aliabs.peaks (0.42, 3.13, 67.65 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HA VAL 80 OK 99 99 100 100 4.7-5.3 8756/2426=100...(34) QG2 VAL 82 + HA VAL 80 OK 83 83 100 100 5.9-6.3 4.4/2411=90, 8714/4.8=86...(14) Violated in 0 structures by 0.00 A. Peak 8744 from aliabs.peaks (1.30, 3.13, 67.65 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 79 + HA VAL 80 OK 99 99 100 100 2.9-3.7 8760/3.2=66, ~6860=49...(21) HG12 ILE 83 + HA VAL 80 OK 85 85 100 100 4.6-5.3 2.1/8742=96, 3.0/2412=81...(19) HG LEU 87 - HA VAL 80 far 0 98 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 8745 from aliabs.peaks (1.52, 3.13, 67.65 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 135 + HA VAL 80 OK 93 93 100 100 2.4-3.1 9646=89, 9627/3.2=69...(23) HB3 LEU 79 + HA VAL 80 OK 61 71 90 95 4.1-5.6 8753/2426=26...(19) HG3 LYS 85 - HA VAL 80 far 0 100 0 - 7.2-8.9 HG3 LYS 76 - HA VAL 80 far 0 98 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8746 from aliabs.peaks (4.06, 3.13, 67.65 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.90: HA LEU 132 + HA VAL 80 OK 90 90 100 100 2.8-3.4 8748/2426=97...(25) Violated in 0 structures by 0.00 A. Peak 8747 from aliabs.peaks (3.84, 0.91, 24.85 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 127 + QG2 VAL 80 OK 100 100 100 100 1.9-3.5 9520=74, 1.8/9991=72...(18) HA GLN 133 - QG2 VAL 80 far 0 100 0 - 5.6-5.8 HA THR 110 - QG2 VAL 80 far 0 63 0 - 8.4-9.8 HD2 PRO 118 - QG2 VAL 80 far 0 97 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 8748 from aliabs.peaks (4.07, 0.91, 24.85 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 132 + QG2 VAL 80 OK 97 97 100 100 1.7-1.9 11616=55, 4511/8755=53...(23) HD3 PRO 118 - QG2 VAL 80 far 0 78 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 8750 from aliabs.peaks (2.46, 0.91, 24.85 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.94: HB3 GLU 131 + QG2 VAL 80 OK 92 92 100 100 3.2-4.5 1.8/8752=76, 2.9/8751=54...(32) HG3 GLU 131 + QG2 VAL 80 OK 25 100 25 100 2.2-5.4 1.8/8751=67, 2.9/8752=60...(29) Violated in 0 structures by 0.00 A. Peak 8751 from aliabs.peaks (2.27, 0.91, 24.85 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.49: HG2 GLU 131 + QG2 VAL 80 OK 49 98 50 100 2.0-5.3 2.9/8752=67, 2.9/8750=52...(26) HG3 GLU 120 - QG2 VAL 80 poor 18 73 25 - 4.6-8.9 HG3 GLU 81 - QG2 VAL 80 far 3 63 5 - 5.0-7.4 HG2 GLU 120 - QG2 VAL 80 lone 1 87 30 3 4.3-7.8 HG2 MET 113 - QG2 VAL 80 far 0 93 0 - 5.5-7.8 HB3 MET 113 - QG2 VAL 80 far 0 99 0 - 5.7-8.6 HG3 PRO 129 - QG2 VAL 80 far 0 100 0 - 6.5-7.1 Violated in 15 structures by 0.67 A. Peak 8752 from aliabs.peaks (2.08, 0.91, 24.85 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 2.5-4.3 8759/2.1=68, 10291=65...(28) HB2 PRO 129 - QG2 VAL 80 far 0 97 0 - 6.2-6.7 Violated in 5 structures by 0.10 A. Peak 8753 from aliabs.peaks (1.52, 0.91, 24.85 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 135 + QG2 VAL 80 OK 93 93 100 100 3.1-3.6 9627/2.1=69...(17) HB3 LEU 79 + QG2 VAL 80 OK 54 71 85 90 3.1-5.0 4.1/6865=33...(21) HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 7.6-9.6 HG3 LYS 76 - QG2 VAL 80 far 0 98 0 - 9.9-11.6 Violated in 2 structures by 0.01 A. Peak 8754 from aliabs.peaks (1.27, 0.91, 24.85 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QG2 VAL 80 OK 100 100 100 100 1.8-1.9 1.8/9987=65, 3.2/8755=60...(30) Violated in 0 structures by 0.00 A. Peak 8755 from aliabs.peaks (0.59, 0.91, 24.85 ppm; 2.83 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 132 + QG2 VAL 80 OK 93 93 100 100 2.3-2.9 9600=86, 2.1/9596=47...(27) Violated in 1 structures by 0.01 A. Peak 8756 from aliabs.peaks (0.41, 0.91, 24.85 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QG2 VAL 80 OK 100 100 100 100 3.2-3.6 9596=100, 2.1/8755=82...(32) QG2 VAL 82 - QG2 VAL 80 far 0 60 0 - 6.1-6.7 Violated in 5 structures by 0.01 A. Peak 8757 from aliabs.peaks (2.74, 0.81, 21.79 ppm; 4.57 A): 3 out of 22 assignments used, quality = 0.94: HB2 ASN 84 + QG1 VAL 80 OK 84 85 100 99 3.5-5.1 3.5/8765=79, 3.5/8847=58...(9) HB3 TYR 70 + QG2 THR 74 OK 47 54 100 88 4.3-4.8 3.0/8761=79, 1.8/2420=27...(4) HB3 GLU 120 + QD2 LEU 126 OK 26 80 35 92 1.9-8.3 ~9494=30, 3.0/9989=26...(17) HB3 GLU 120 - QG2 THR 74 poor 20 49 75 54 2.4-6.8 3.6/9438=24, 4.6/9450=15...(7) HE2 LYS 76 - QD2 LEU 72 poor 12 42 30 - 4.2-7.4 HE3 LYS 76 - QD2 LEU 72 far 4 36 10 - 4.8-8.1 HB3 TYR 70 - QD2 LEU 126 far 0 85 0 - 6.4-10.4 HB3 TYR 70 - QD2 LEU 72 far 0 40 0 - 6.6-8.5 HB2 ASN 96 - QD2 LEU 72 far 0 48 0 - 6.9-9.0 HG3 MET 113 - QD2 LEU 126 far 0 95 0 - 7.0-14.4 HG3 MET 113 - QG1 VAL 80 far 0 100 0 - 7.0-10.1 HB3 ASP 137 - QG1 VAL 80 far 0 92 0 - 7.3-8.8 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 7.7-10.3 HB2 PHE 38 - QG2 THR 74 far 0 41 0 - 7.8-9.8 HE2 LYS 76 - QG2 THR 74 far 0 56 0 - 8.0-10.1 HG3 MET 113 - QG2 THR 74 far 0 63 0 - 8.2-10.9 HE3 LYS 76 - QG2 THR 74 far 0 49 0 - 8.6-9.9 HE2 LYS 76 - QD2 LEU 126 far 0 88 0 - 8.8-12.4 HB2 ASN 84 - QD2 LEU 126 far 0 78 0 - 8.8-12.0 HB2 PHE 38 - QD2 LEU 126 far 0 69 0 - 9.4-13.3 HE3 LYS 76 - QD2 LEU 126 far 0 80 0 - 9.5-12.8 HB2 PHE 38 - QD2 LEU 72 far 0 30 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 8759 from aliabs.peaks (2.07, 0.81, 21.79 ppm; 3.69 A): 1 out of 8 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 1.9-3.6 8752/2.1=60, 10404=60...(24) HB2 PRO 129 - QG1 VAL 80 far 0 81 0 - 8.0-8.5 HG2 GLU 122 - QD2 LEU 126 far 0 59 0 - 8.2-12.5 HB2 GLU 131 - QD2 LEU 126 far 0 76 0 - 8.4-11.6 HB2 PRO 129 - QD2 LEU 126 far 0 74 0 - 8.6-12.7 HG2 GLU 122 - QG2 THR 74 far 0 35 0 - 8.8-11.0 HA ARG 35 - QD2 LEU 72 far 0 47 0 - 8.9-11.2 HA ARG 35 - QG2 THR 74 far 0 63 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 8760 from aliabs.peaks (1.29, 0.81, 21.79 ppm; 3.77 A): 1 out of 13 assignments used, quality = 0.65: HB2 LEU 132 + QG1 VAL 80 OK 65 65 100 100 3.8-4.2 8754/2.1=63...(43) HG LEU 79 - QG1 VAL 80 far 0 89 0 - 4.8-5.4 HG LEU 79 - QD2 LEU 126 far 0 82 0 - 4.8-10.0 HB2 LEU 132 - QD2 LEU 126 far 0 59 0 - 6.0-10.6 HG LEU 79 - QG2 THR 74 far 0 51 0 - 6.0-7.5 HB3 LEU 97 - QD2 LEU 72 far 0 24 0 - 6.9-8.7 HG LEU 87 - QD2 LEU 72 far 0 34 0 - 7.5-10.4 HG LEU 87 - QG1 VAL 80 far 0 83 0 - 7.8-10.7 HB2 LEU 132 - QG2 THR 74 far 0 35 0 - 8.4-9.4 QB ALA 104 - QD2 LEU 72 far 0 48 0 - 8.4-10.1 QG2 THR 99 - QD2 LEU 72 far 0 29 0 - 8.5-12.9 HG LEU 87 - QG2 THR 74 far 0 46 0 - 9.5-10.6 HG LEU 87 - QD2 LEU 126 far 0 76 0 - 9.6-12.4 Violated in 19 structures by 0.20 A. Peak 8761 from aliabs.peaks (4.33, 0.81, 21.79 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.46: HA TYR 70 + QG2 THR 74 OK 46 54 100 85 2.8-3.3 8480=54, 6771/4.0=28...(11) HA TYR 70 - QD2 LEU 126 far 0 85 0 - 5.3-9.0 HA TYR 70 - QD2 LEU 72 far 0 40 0 - 6.2-7.6 HA ARG 89 - QD2 LEU 72 far 0 23 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 8762 from aliabs.peaks (4.31, 0.91, 24.85 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.46: HA3 GLY 78 + QG2 VAL 80 OK 46 60 100 76 4.7-6.4 3.6/9963=74, 8709/2.1=7 HA PRO 118 - QG2 VAL 80 far 14 96 15 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 8764 from aliabs.peaks (6.56, 0.91, 24.85 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.62: QE TYR 117 + QG2 VAL 80 OK 62 100 65 95 3.6-5.9 9571/9596=58...(6) Violated in 19 structures by 0.80 A. Peak 8765 from aliabs.peaks (6.64, 0.81, 21.79 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8768 from aliabs.peaks (4.36, 2.15, 35.27 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.84: HA3 GLY 77 + HG2 GLU 81 OK 84 93 90 100 1.9-5.9 1.8/8769=81, 8773/1.8=77...(16) Violated in 5 structures by 0.24 A. Peak 8769 from aliabs.peaks (3.51, 2.15, 35.27 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 77 + HG2 GLU 81 OK 99 99 100 100 2.2-4.2 1.8/8768=91, 8771/1.8=86...(19) Violated in 0 structures by 0.00 A. Peak 8770 from aliabs.peaks (2.96, 2.15, 35.27 ppm; 6.35 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 85 + HG2 GLU 81 OK 97 97 100 100 2.0-5.2 3.5/8779=98, 3.5/8780=91...(34) HE3 LYS 85 + HG2 GLU 81 OK 90 90 100 100 2.5-6.0 3.5/8779=98, 3.5/8780=91...(33) Violated in 0 structures by 0.00 A. Peak 8771 from aliabs.peaks (3.51, 2.29, 35.27 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: HA2 GLY 77 + HG3 GLU 81 OK 93 93 100 100 2.5-5.6 1.8/8773=94, 8769/1.8=88...(18) Violated in 12 structures by 0.35 A. Peak 8773 from aliabs.peaks (4.36, 2.29, 35.27 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.84: HA3 GLY 77 + HG3 GLU 81 OK 84 93 90 100 3.4-6.0 1.8/8771=93, 8768/1.8=90...(16) HA TYR 70 - HG3 GLU 81 far 0 97 0 - 9.4-13.1 Violated in 3 structures by 0.14 A. Peak 8779 from aliabs.peaks (1.53, 2.15, 35.27 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.95: HG3 LYS 85 + HG2 GLU 81 OK 95 100 95 100 2.5-5.0 1.8/8780=59, 10043=48...(35) HG3 LYS 76 - HG2 GLU 81 far 0 100 0 - 5.3-9.1 HD2 LYS 76 - HG2 GLU 81 far 0 92 0 - 6.1-9.6 QB ALA 135 - HG2 GLU 81 far 0 98 0 - 6.3-8.1 HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 7.6-9.7 Violated in 11 structures by 0.19 A. Peak 8780 from aliabs.peaks (1.33, 2.15, 35.27 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 85 + HG2 GLU 81 OK 100 100 100 100 3.6-5.7 1.8/8779=97, 10042=83...(32) HG LEU 87 - HG2 GLU 81 far 8 85 10 - 4.1-9.2 HD3 LYS 76 - HG2 GLU 81 far 3 60 5 - 5.6-10.8 HG LEU 79 - HG2 GLU 81 far 0 78 0 - 8.1-9.7 HG12 ILE 83 - HG2 GLU 81 far 0 98 0 - 9.4-10.6 Violated in 10 structures by 0.15 A. Peak 8781 from aliabs.peaks (0.71, 2.15, 35.27 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.90: QD1 LEU 87 + HG2 GLU 81 OK 86 90 95 100 2.4-5.9 8892=76, 8893/1.8=59...(24) QD2 LEU 87 + HG2 GLU 81 OK 30 100 30 100 4.2-6.4 2.1/8892=71, ~8789=62...(26) QD1 ILE 83 - HG2 GLU 81 far 0 65 0 - 7.0-8.1 Violated in 1 structures by 0.03 A. Peak 8782 from aliabs.peaks (0.42, 2.15, 35.27 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 82 + HG2 GLU 81 OK 92 92 100 100 3.2-5.7 3.2/2461=99, 8790/1.8=97...(19) QD2 LEU 132 - HG2 GLU 81 far 0 95 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8783 from aliabs.peaks (0.43, 1.74, 29.11 ppm; 4.55 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 82 + HB2 GLU 81 OK 98 98 100 100 3.3-5.4 6896/4.6=63, 8790/3.0=59...(24) QG2 VAL 82 + HB3 GLU 81 OK 83 83 100 100 3.2-4.8 6896/4.6=63, 8790/3.0=59...(23) QD2 LEU 132 - HB3 ARG 109 far 0 29 0 - 5.7-8.4 QG2 VAL 82 - HB3 ARG 109 far 0 37 0 - 7.0-9.1 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 7.6-12.2 QD2 LEU 132 - HB2 GLU 81 far 0 85 0 - 8.6-9.6 QD2 LEU 132 - HB3 GLU 81 far 0 68 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 8784 from aliabs.peaks (0.79, 1.74, 29.11 ppm; 4.48 A): 3 out of 19 assignments used, quality = 0.96: QG1 VAL 80 + HB2 GLU 81 OK 92 93 100 98 4.0-5.4 9970/3.0=62, 6874/4.0=62...(11) QG1 VAL 80 + HB3 GLU 81 OK 30 76 40 97 4.5-5.8 9970/3.0=62, 6874/4.0=62...(11) QD1 LEU 79 + HB3 ARG 109 OK 28 38 75 99 3.7-6.1 9271/3.0=74, ~8728=35...(22) QD1 ILE 136 - HB3 ARG 109 poor 6 30 20 - 3.4-6.5 QD2 LEU 126 - HB2 GLU 81 far 5 93 5 - 5.1-7.6 QD2 LEU 126 - HB3 GLU 81 far 4 76 5 - 4.4-9.0 QD1 LEU 79 - HB2 GLU 81 far 0 99 0 - 6.0-7.5 QG2 VAL 73 - HB3 ARG 109 far 0 28 0 - 6.0-8.0 QG2 THR 74 - HB2 GLU 81 far 0 99 0 - 6.2-7.9 QG2 VAL 73 - HB2 GLU 81 far 0 83 0 - 6.2-8.3 QD1 LEU 79 - HB3 GLU 81 far 0 85 0 - 6.3-7.9 QG2 VAL 73 - HB3 GLU 81 far 0 66 0 - 6.4-8.2 QG2 THR 74 - HB3 GLU 81 far 0 84 0 - 6.6-8.7 QG1 VAL 80 - HB3 ARG 109 far 0 33 0 - 8.5-10.0 QD1 ILE 136 - HB2 GLU 81 far 0 89 0 - 8.7-10.7 QD1 LEU 72 - HB3 GLU 81 far 0 59 0 - 8.8-10.7 QD1 ILE 136 - HB3 GLU 81 far 0 71 0 - 8.9-11.3 QD1 LEU 72 - HB2 GLU 81 far 0 76 0 - 9.2-11.2 QD2 LEU 72 - HB3 GLU 81 far 0 87 0 - 9.6-12.2 Violated in 5 structures by 0.01 A. Peak 8785 from aliabs.peaks (0.68, 1.74, 29.11 ppm; 5.58 A): 3 out of 5 assignments used, quality = 0.82: QD1 ILE 83 + HB2 GLU 81 OK 59 100 80 74 5.3-6.9 8775/4.0=59, 10028/8767=37 QD1 ILE 83 + HB3 ARG 109 OK 39 39 100 100 3.4-5.4 10030/3.6=88, ~10660=75...(18) QD1 ILE 83 + HB3 GLU 81 OK 28 87 50 64 5.8-7.0 8775/4.0=59, 10028/8767=10 QD2 LEU 39 - HD2 LYS 36 far 0 80 0 - 8.0-8.4 HB3 LEU 116 - HB3 ARG 109 far 0 37 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 8786 from aliabs.peaks (1.55, 2.29, 35.27 ppm; 4.30 A): 3 out of 8 assignments used, quality = 0.97: HD2 LYS 85 + HG3 GLU 81 OK 73 92 80 100 2.0-6.9 3.0/8787=51, ~8779=48...(37) HG3 LYS 85 + HG3 GLU 81 OK 70 78 90 100 2.2-5.5 8779/1.8=85, 1.8/8787=60...(33) HD3 LYS 85 + HG3 GLU 81 OK 61 76 80 100 2.3-6.4 3.0/8787=51, ~8779=48...(37) HB2 LEU 126 - HG3 GLU 81 far 4 89 5 - 5.2-8.9 HG3 LYS 76 - HG3 GLU 81 far 0 87 0 - 5.9-9.3 QB ALA 135 - HG3 GLU 81 far 0 95 0 - 6.3-7.5 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 6.3-9.8 HD2 LYS 76 - HG3 GLU 81 far 0 99 0 - 7.4-9.8 Violated in 1 structures by 0.02 A. Peak 8787 from aliabs.peaks (1.32, 2.29, 35.27 ppm; 5.48 A): 2 out of 4 assignments used, quality = 0.94: HG2 LYS 85 + HG3 GLU 81 OK 92 92 100 100 2.8-6.0 ~8779=88, 8780/1.8=87...(32) HG LEU 87 + HG3 GLU 81 OK 25 99 25 100 4.8-9.7 2.1/8789=96, ~8892=73...(18) HG LEU 79 - HG3 GLU 81 far 0 97 0 - 6.5-9.4 HG12 ILE 83 - HG3 GLU 81 far 0 100 0 - 8.1-10.4 Violated in 3 structures by 0.02 A. Peak 8789 from aliabs.peaks (0.72, 2.29, 35.27 ppm; 5.56 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG3 GLU 81 OK 100 100 100 100 3.4-6.4 8892/1.8=96...(20) QD2 LEU 87 + HG3 GLU 81 OK 59 99 60 100 4.6-7.4 2.1/8893=75, ~8892=75...(21) Violated in 1 structures by 0.01 A. Peak 8790 from aliabs.peaks (0.42, 2.29, 35.27 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 82 + HG3 GLU 81 OK 83 83 100 100 2.4-5.7 3.2/6892=95...(23) QD2 LEU 132 - HG3 GLU 81 far 0 99 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 8794 from aliabs.peaks (-1.12, 3.14, 58.71 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA LEU 79 OK 100 100 100 100 3.7-4.6 2.1/10006=89...(16) Violated in 0 structures by 0.00 A. Peak 8795 from aliabs.peaks (0.11, 1.39, 30.17 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 73 + HB VAL 82 OK 98 98 100 100 2.8-3.3 8797/2.1=99, 8590=93...(33) QG1 VAL 73 - HB2 ARG 109 far 0 62 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 8796 from aliabs.peaks (0.11, -1.11, 18.38 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.92: QG1 VAL 73 + QG1 VAL 82 OK 92 92 100 100 3.6-4.0 8797/2.1=97...(33) Violated in 0 structures by 0.00 A. Peak 8797 from aliabs.peaks (0.11, 0.44, 24.59 ppm; 3.04 A): 1 out of 1 assignment used, quality = 0.90: QG1 VAL 73 + QG2 VAL 82 OK 90 90 100 100 1.8-2.6 8585=85, 2.1/8594=56...(38) Violated in 0 structures by 0.00 A. Peak 8798 from aliabs.peaks (0.73, 0.44, 24.59 ppm; 2.88 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 87 + QG2 VAL 82 OK 98 98 100 100 2.0-3.0 8882=66, 2.1/11566=41...(46) QD2 LEU 87 + QG2 VAL 82 OK 20 81 25 100 1.7-4.6 2.1/8882=51...(40) QD2 LEU 108 - QG2 VAL 82 far 0 73 0 - 5.9-7.9 QD2 LEU 108 - HG2 LYS 114 far 0 61 0 - 8.6-11.6 Violated in 1 structures by 0.00 A. Peak 8799 from aliabs.peaks (1.08, 0.44, 24.59 ppm; 3.61 A): 2 out of 5 assignments used, quality = 0.92: HG13 ILE 91 + QG2 VAL 82 OK 85 85 100 100 2.5-3.9 2.1/8813=75, 8809/2.1=50...(25) HG3 LYS 114 + HG2 LYS 114 OK 49 49 100 100 1.8-1.8 1.8=100 HB2 LEU 116 - QG2 VAL 82 far 0 63 0 - 7.6-9.7 HB2 LEU 116 - HG2 LYS 114 far 0 51 0 - 8.0-10.5 QD2 LEU 26 - HG2 LYS 114 far 0 90 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 8800 from aliabs.peaks (1.19, 0.44, 24.59 ppm; 3.56 A): 2 out of 11 assignments used, quality = 0.83: HG2 LYS 76 + QG2 VAL 82 OK 74 78 95 100 2.8-5.1 1.8/11568=78...(22) HB2 LEU 72 + QG2 VAL 82 OK 33 99 40 84 4.3-4.8 6759/10001=36...(12) QD1 LEU 69 - QG2 VAL 82 far 0 99 0 - 5.3-5.9 QG2 THR 107 - HG2 LYS 114 far 0 54 0 - 6.2-9.1 HB3 LEU 108 - QG2 VAL 82 far 0 100 0 - 6.3-7.3 HG13 ILE 56 - HG2 LYS 114 far 0 83 0 - 8.1-13.1 HG12 ILE 56 - HG2 LYS 114 far 0 91 0 - 8.4-13.9 HB3 LEU 108 - HG2 LYS 114 far 0 90 0 - 8.6-12.6 QD1 LEU 69 - HG2 LYS 114 far 0 87 0 - 8.8-11.9 QD1 LEU 26 - HG2 LYS 114 far 0 86 0 - 8.8-11.3 QG2 THR 107 - QG2 VAL 82 far 0 65 0 - 9.3-10.1 Violated in 5 structures by 0.04 A. Peak 8801 from aliabs.peaks (1.88, 0.44, 24.59 ppm; 3.44 A): 1 out of 11 assignments used, quality = 0.88: HB3 LYS 76 + QG2 VAL 82 OK 88 89 100 100 1.9-3.0 3.0/11568=55...(25) HB3 LYS 85 - QG2 VAL 82 far 0 97 0 - 4.6-6.7 HB3 GLN 111 - HG2 LYS 114 far 0 65 0 - 4.8-8.3 HG LEU 69 - QG2 VAL 82 far 0 90 0 - 5.6-6.4 HB3 LEU 126 - QG2 VAL 82 far 0 92 0 - 6.1-8.2 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 6.5-8.1 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 7.7-9.1 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 8.6-9.5 HG LEU 69 - HG2 LYS 114 far 0 77 0 - 9.4-12.7 HB3 GLN 111 - QG2 VAL 82 far 0 78 0 - 9.6-10.7 HB3 LEU 69 - HG2 LYS 114 far 0 49 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 8802 from aliabs.peaks (2.12, 0.44, 24.59 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: HB VAL 73 + QG2 VAL 82 OK 100 100 100 100 3.6-4.3 2.1/8585=96, 2.1/8594=91...(34) HG2 GLN 111 - HG2 LYS 114 far 4 86 5 - 4.1-8.8 HB VAL 53 - HG2 LYS 114 far 0 84 0 - 5.3-10.3 HB2 GLU 75 - QG2 VAL 82 far 0 97 0 - 5.8-7.1 HG3 PRO 118 - HG2 LYS 114 far 0 56 0 - 8.0-12.0 HG2 PRO 118 - HG2 LYS 114 far 0 84 0 - 9.3-12.0 Violated in 2 structures by 0.00 A. Peak 8803 from aliabs.peaks (2.77, 0.44, 24.59 ppm; 4.23 A): 3 out of 9 assignments used, quality = 1.00: HE2 LYS 114 + HG2 LYS 114 OK 90 90 100 100 2.1-4.0 3.7=100 HE3 LYS 76 + QG2 VAL 82 OK 89 99 90 100 3.8-5.4 3.0/11718=62...(21) HE2 LYS 76 + QG2 VAL 82 OK 68 97 70 100 3.5-5.5 3.0/11718=62...(21) HG3 GLN 111 - HG2 LYS 114 poor 19 75 25 - 4.3-8.5 HG3 MET 113 - HG2 LYS 114 far 7 71 10 - 4.0-9.6 HB3 ASN 84 - QG2 VAL 82 far 0 71 0 - 6.3-7.7 HB2 ASN 54 - HG2 LYS 114 far 0 63 0 - 6.9-12.8 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 7.9-10.9 HB3 PHE 43 - HG2 LYS 114 far 0 65 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 8804 from aliabs.peaks (3.19, 0.44, 24.59 ppm; 3.49 A): 1 out of 6 assignments used, quality = 0.95: HA VAL 73 + QG2 VAL 82 OK 95 95 100 100 1.7-1.9 8583=91, 3.2/8585=59...(40) HB3 TYR 117 - HG2 LYS 114 far 0 51 0 - 6.4-9.4 HD3 ARG 55 - HG2 LYS 114 far 0 86 0 - 6.5-14.6 HD2 ARG 55 - HG2 LYS 114 far 0 80 0 - 6.6-14.9 HG3 MET 46 - HG2 LYS 114 far 0 54 0 - 7.7-12.2 HB3 TYR 117 - QG2 VAL 82 far 0 63 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 8805 from aliabs.peaks (3.17, -1.11, 18.38 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.70: HA LEU 79 + QG1 VAL 82 OK 70 71 100 99 3.7-4.6 9987/2.1=78, 4.0/9941=56...(15) HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 9.1-10.1 Violated in 10 structures by 0.06 A. Peak 8806 from aliabs.peaks (1.91, -1.11, 18.38 ppm; 5.37 A): 3 out of 10 assignments used, quality = 1.00: HB2 LYS 86 + QG1 VAL 82 OK 98 99 100 100 5.3-6.2 6992/8877=86...(7) HG13 ILE 83 + QG1 VAL 82 OK 92 92 100 100 2.6-3.6 2.1/10020=92, 9991=87...(18) HB2 ARG 89 + QG1 VAL 82 OK 46 85 70 78 5.9-7.2 4.4/9976=58...(3) HB3 ARG 89 - QG1 VAL 82 poor 19 93 20 - 6.2-8.1 HB3 LEU 69 - QG1 VAL 82 far 0 98 0 - 6.8-8.1 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 7.9-9.0 QE MET 68 - QG1 VAL 82 far 0 100 0 - 8.1-8.7 HB3 GLN 111 - QG1 VAL 82 far 0 90 0 - 8.5-9.2 HB ILE 136 - QG1 VAL 82 far 0 81 0 - 9.1-10.4 HB3 LEU 132 - QG1 VAL 82 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 8807 from aliabs.peaks (1.58, -1.11, 18.38 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.22: HG2 ARG 109 + QG1 VAL 82 OK 22 93 35 68 4.5-6.9 4.3/9974=39...(8) HG3 ARG 109 - QG1 VAL 82 far 15 100 15 - 4.3-7.0 HD3 LYS 85 - QG1 VAL 82 far 10 100 10 - 4.3-7.7 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 5.1-6.8 HD2 LYS 85 - QG1 VAL 82 far 0 97 0 - 5.2-7.9 HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 5.2-7.0 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 8.8-11.3 HB2 LEU 97 - QG1 VAL 82 far 0 60 0 - 8.9-11.6 Violated in 20 structures by 1.25 A. Peak 8808 from aliabs.peaks (1.22, -1.11, 18.38 ppm; 4.05 A): 2 out of 3 assignments used, quality = 0.79: HB3 LEU 87 + QG1 VAL 82 OK 70 93 75 100 3.0-5.2 8879=76, 1.8/8881=69...(32) HB3 LEU 108 + QG1 VAL 82 OK 30 60 75 67 4.6-5.9 4.4/9974=36, 1.8/8811=30...(6) QG2 THR 107 - QG1 VAL 82 far 0 99 0 - 7.9-8.6 Violated in 5 structures by 0.15 A. Peak 8809 from aliabs.peaks (1.05, -1.11, 18.38 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.92: HG13 ILE 91 + QG1 VAL 82 OK 92 92 100 100 1.9-3.4 2.1/11029=97, 11028=87...(20) QD2 LEU 69 - QG1 VAL 82 far 0 60 0 - 5.7-6.5 HB2 LEU 116 - QG1 VAL 82 far 0 99 0 - 8.1-10.4 QD2 LEU 116 - QG1 VAL 82 far 0 92 0 - 8.7-9.6 QG2 THR 110 - QG1 VAL 82 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8810 from aliabs.peaks (0.73, -1.11, 18.38 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.2-3.9 8883=76, 8882/2.1=69...(33) QD2 LEU 87 + QG1 VAL 82 OK 28 92 30 100 1.7-4.7 10055=62, 2.1/8883=58...(39) Violated in 6 structures by 0.03 A. Peak 8811 from aliabs.peaks (0.93, -1.11, 18.38 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 91 + QG1 VAL 82 OK 92 92 100 100 3.5-3.8 11026=87, 3.3/11029=83...(25) HB2 LEU 108 + QG1 VAL 82 OK 82 100 90 92 4.8-5.9 7286/9974=49...(9) QG2 VAL 80 - QG1 VAL 82 far 0 71 0 - 6.5-7.1 HB2 LEU 64 - QG1 VAL 82 far 0 96 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8812 from aliabs.peaks (0.31, -1.11, 18.38 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 8813 from aliabs.peaks (0.30, 0.44, 24.59 ppm; 3.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 8814 from aliabs.peaks (0.76, 1.39, 30.17 ppm; 4.74 A): 2 out of 11 assignments used, quality = 0.98: QG2 VAL 73 + HB VAL 82 OK 97 97 100 100 3.0-3.8 8594/2.1=93...(31) QD1 LEU 108 + HB2 ARG 109 OK 29 66 80 56 4.6-7.1 7290/7292=48...(6) QD1 ILE 136 - HB2 ARG 109 poor 20 57 35 - 3.6-7.3 QG2 VAL 73 - HB2 ARG 109 far 3 60 5 - 5.6-8.2 QD1 LEU 108 - HB VAL 82 far 0 100 0 - 6.1-8.0 QD2 LEU 108 - HB2 ARG 109 far 0 66 0 - 6.3-7.2 QD2 LEU 108 - HB VAL 82 far 0 100 0 - 6.9-9.4 QD1 ILE 136 - HB VAL 82 far 0 93 0 - 6.9-9.0 QD1 LEU 72 - HB VAL 82 far 0 99 0 - 8.0-8.8 QD2 LEU 72 - HB2 ARG 35 far 0 42 0 - 8.0-11.7 QD2 LEU 72 - HB VAL 82 far 0 60 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 8815 from aliabs.peaks (0.73, 2.99, 66.39 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HA VAL 82 OK 100 100 100 100 1.9-3.1 8883/2.4=55...(40) QD2 LEU 87 + HA VAL 82 OK 87 92 95 100 1.8-4.6 10055/2.4=47...(40) QD1 LEU 87 - HA VAL 71 far 0 57 0 - 9.0-10.2 QD2 LEU 87 - HA VAL 71 far 0 48 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 8816 from aliabs.peaks (1.28, 2.99, 66.39 ppm; 4.10 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 104 - HA VAL 82 far 0 89 0 - 9.9-11.9 Violated in 20 structures by 6.54 A. Peak 8818 from aliabs.peaks (1.57, 2.99, 66.39 ppm; 4.30 A): 1 out of 13 assignments used, quality = 0.20: HD2 LYS 85 + HA VAL 82 OK 20 100 25 81 3.3-6.5 3.6/2580=49, 5.7/6949=34...(8) HD3 LYS 85 - HA VAL 82 poor 20 100 20 - 2.4-6.4 HD2 LYS 76 - HA VAL 82 far 3 68 5 - 5.0-7.5 HG3 ARG 124 - HA VAL 71 far 0 50 0 - 6.2-9.8 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 7.3-8.3 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 7.4-8.3 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 7.5-10.7 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 7.6-9.9 HD2 LYS 76 - HA VAL 71 far 0 32 0 - 8.1-10.5 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 9.1-12.4 HB2 LEU 79 - HA VAL 71 far 0 34 0 - 9.1-10.6 HB3 LEU 79 - HA VAL 71 far 0 40 0 - 9.3-11.4 HB2 LEU 126 - HA VAL 71 far 0 58 0 - 9.5-11.5 Violated in 16 structures by 1.30 A. Peak 8819 from aliabs.peaks (3.67, 0.44, 24.59 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG2 VAL 82 OK 100 100 100 100 5.3-5.4 9988/2.1=96, 2.9/6908=89...(18) HA THR 92 - QG2 VAL 82 far 0 98 0 - 8.0-8.6 HA2 GLY 94 - QG2 VAL 82 far 0 81 0 - 9.2-10.4 Violated in 19 structures by 0.10 A. Peak 8820 from aliabs.peaks (4.03, 0.44, 24.59 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 81 + QG2 VAL 82 OK 100 100 100 100 5.0-5.4 2437/6896=92...(22) HA LYS 114 + HG2 LYS 114 OK 51 51 100 100 2.1-3.7 3.6=100 HA LEU 69 - QG2 VAL 82 far 8 83 10 - 5.8-6.5 HB THR 107 - HG2 LYS 114 far 0 91 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 8821 from aliabs.peaks (4.15, 0.44, 24.59 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.64: HA LYS 76 + QG2 VAL 82 OK 64 99 65 100 4.3-5.5 2.9/8801=69, 8653=68...(24) HA LEU 126 - QG2 VAL 82 far 0 100 0 - 7.6-10.1 HA GLU 120 - QG2 VAL 82 far 0 92 0 - 8.6-10.2 Violated in 20 structures by 0.79 A. Peak 8822 from aliabs.peaks (4.64, 0.44, 24.59 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.93: HA LEU 87 + QG2 VAL 82 OK 75 100 75 100 4.6-6.0 3.0/11009=77...(26) HA GLN 111 + HG2 LYS 114 OK 73 73 100 100 1.9-5.3 3753/2.9=61, 3741/2.9=61...(13) Violated in 2 structures by 0.04 A. Peak 8823 from aliabs.peaks (6.79, 0.44, 24.59 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.91: H LYS 76 + QG2 VAL 82 OK 71 71 100 100 3.4-4.2 3.0/8821=100...(22) QE TYR 112 + QG2 VAL 82 OK 70 71 100 99 4.9-5.8 8552/8585=69...(10) QE TYR 112 - HG2 LYS 114 far 0 58 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 8824 from aliabs.peaks (3.67, -1.11, 18.38 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 82 OK 100 100 100 100 2.9-3.5 9988=99, 2.9/6907=85...(22) HA THR 92 - QG1 VAL 82 far 0 98 0 - 6.9-7.8 HA2 GLY 94 - QG1 VAL 82 far 0 81 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8825 from aliabs.peaks (3.96, -1.11, 18.38 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.93: HA LYS 86 + QG1 VAL 82 OK 93 93 100 100 3.6-4.0 3.6/8877=91, 10053=89...(12) HA PHE 106 - QG1 VAL 82 far 0 99 0 - 6.7-7.8 HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 8.2-9.5 HA GLU 75 - QG1 VAL 82 far 0 85 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 8826 from aliabs.peaks (4.18, -1.11, 18.38 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HA TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.1-2.8 8931=99, 8991/11029=71...(29) HA LYS 76 - QG1 VAL 82 far 0 68 0 - 6.1-7.4 HA GLU 120 - QG1 VAL 82 far 0 87 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 8827 from aliabs.peaks (4.64, -1.11, 18.38 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.7-5.1 10056=93, 3.0/8877=92...(28) HA ASN 139 - QG1 VAL 82 far 0 99 0 - 9.1-10.0 Violated in 1 structures by 0.00 A. Peak 8828 from aliabs.peaks (6.83, -1.11, 18.38 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + QG1 VAL 82 OK 99 99 100 100 3.0-4.1 2.5/9985=100...(20) H LYS 76 + QG1 VAL 82 OK 95 95 100 100 5.5-6.3 8994/11029=96...(12) Violated in 0 structures by 0.00 A. Peak 8834 from aliabs.peaks (6.83, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HA ILE 83 OK 100 100 100 100 4.1-5.1 2.8/8914=100...(24) Violated in 0 structures by 0.00 A. Peak 8852 from aliabs.peaks (0.80, 2.72, 37.77 ppm; 5.57 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB2 ASN 84 OK 100 100 100 100 3.5-5.1 8765/3.5=96...(12) QD1 LEU 79 - HB2 ASN 84 far 0 99 0 - 6.7-8.9 QD1 ILE 136 - HB2 ASN 84 far 0 60 0 - 7.3-10.1 QD2 LEU 126 - HB2 ASN 84 far 0 100 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 8853 from aliabs.peaks (1.71, 4.43, 55.60 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HB2 LYS 85 + HA ASN 84 OK 98 98 100 100 6.0-6.6 6959/3.6=98, 4.6/8839=91...(14) HD2 LYS 86 + HA ASN 84 OK 98 98 100 100 3.3-6.2 3.0/8854=93...(6) HB3 GLU 81 + HA ASN 84 OK 62 89 70 100 7.0-8.0 3.0/10041=93, ~6919=80...(16) HB2 GLU 81 - HA ASN 84 far 6 60 10 - 7.5-8.1 HB3 ARG 109 - HA ASN 84 far 0 96 0 - 9.0-11.0 HG3 ARG 141 - HA ASN 84 far 0 65 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 8854 from aliabs.peaks (1.37, 4.43, 55.60 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.91: HG2 LYS 86 + HA ASN 84 OK 87 87 100 100 4.3-6.2 3.0/8853=100...(3) HB VAL 82 + HA ASN 84 OK 34 85 40 99 7.6-7.8 ~8857=77, ~6921=69...(5) HB2 ARG 109 - HA ASN 84 far 0 89 0 - 8.8-10.8 HG LEU 132 - HA ASN 84 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8855 from aliabs.peaks (0.84, 4.43, 55.60 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.85: QG2 ILE 83 + HA ASN 84 OK 85 85 100 100 3.3-3.7 10037=77, 6925/2.9=59...(21) Violated in 0 structures by 0.00 A. Peak 8860 from aliabs.peaks (0.72, 4.23, 55.53 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.65: QD2 LEU 87 + HA LYS 85 OK 54 97 55 100 3.9-6.8 8904=82, 2.1/10064=59...(32) QD1 LEU 87 + HA LYS 85 OK 25 100 25 100 4.4-5.9 10064=72, 2.1/8904=64...(31) Violated in 19 structures by 0.44 A. Peak 8861 from aliabs.peaks (2.19, 4.23, 55.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB3 LYS 86 + HA LYS 85 OK 100 100 100 100 4.5-5.8 6981/3.6=100...(10) Violated in 0 structures by 0.00 A. Peak 8864 from aliabs.peaks (2.75, 1.53, 25.93 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.63: HE3 LYS 76 + HG3 LYS 85 OK 47 100 75 63 5.3-9.6 8900/10049=25...(7) HE2 LYS 76 + HG3 LYS 85 OK 31 100 45 69 6.8-10.4 8894/10049=25...(10) Violated in 9 structures by 0.22 A. Peak 8873 from aliabs.peaks (0.72, 3.95, 57.01 ppm; 6.25 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HA LYS 86 OK 100 100 100 100 5.0-6.3 2809/6991=98...(14) QD2 LEU 87 + HA LYS 86 OK 97 97 100 100 3.8-6.5 2801/6991=96...(14) Violated in 0 structures by 0.00 A. Peak 8875 from aliabs.peaks (0.91, 2.19, 28.31 ppm; 6.48 A): 4 out of 9 assignments used, quality = 0.99: QD2 LEU 29 + HB2 GLN 25 OK 84 84 100 100 2.8-5.3 8073/4.4=84, 8958/2.9=81...(17) QG1 VAL 63 + HB2 GLN 25 OK 71 71 100 100 1.9-5.0 ~9829=100, ~9867=99...(24) QG2 ILE 56 + HB2 GLN 25 OK 51 66 100 77 3.9-6.2 3.1/8254=61...(7) QG2 VAL 80 + HG2 PRO 129 OK 43 55 80 98 6.9-7.5 9952/3.8=93...(5) QG2 ILE 136 - HB3 LYS 86 far 0 87 0 - 7.9-11.9 HB2 LEU 64 - HB2 GLN 25 far 0 89 0 - 8.0-11.8 QD1 LEU 97 - HB2 GLN 25 far 0 77 0 - 8.1-13.1 QG1 VAL 53 - HB2 GLN 25 far 0 60 0 - 8.4-11.6 HB2 LEU 108 - HB3 LYS 86 far 0 89 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 8878 from aliabs.peaks (0.42, 1.24, 42.12 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + HB3 LEU 87 OK 87 87 100 100 2.9-5.3 2.1/8808=93, 8882/3.2=85...(34) Violated in 5 structures by 0.14 A. Peak 8879 from aliabs.peaks (-1.12, 1.24, 42.12 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HB3 LEU 87 OK 99 99 100 100 3.0-5.2 8808=94, 10055/2804=81...(32) Violated in 5 structures by 0.10 A. Peak 8880 from aliabs.peaks (0.43, 1.62, 42.12 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 1.9-4.9 11009/1.8=97...(43) HG2 LYS 114 - HB3 LEU 64 far 0 83 0 - 8.8-12.3 Violated in 2 structures by 0.01 A. Peak 8881 from aliabs.peaks (-1.11, 1.62, 42.12 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HB2 LEU 87 OK 100 100 100 100 1.9-4.7 8808/1.8=98, 2.1/8880=80...(36) Violated in 1 structures by 0.01 A. Peak 8882 from aliabs.peaks (0.42, 0.72, 25.72 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 82 + QD1 LEU 87 OK 87 87 100 100 2.0-3.0 8798=65, 2.1/8883=56...(47) QD2 LEU 132 - QD1 LEU 87 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8883 from aliabs.peaks (-1.12, 0.72, 25.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QD1 LEU 87 OK 99 99 100 100 3.2-3.9 2.1/8882=80, 8810=77...(35) Violated in 4 structures by 0.02 A. Peak 8886 from aliabs.peaks (2.98, 1.62, 42.12 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: HA VAL 82 + HB2 LEU 87 OK 97 97 100 100 2.0-4.8 2.4/8881=77, 3.2/8880=64...(39) HB2 TYR 115 - HB3 LEU 64 far 0 52 0 - 7.8-11.1 HB2 HIS 14 - HB3 LEU 64 far 0 93 0 - 8.9-15.2 HB3 PHE 67 - HB3 LEU 64 far 0 55 0 - 9.8-10.5 Violated in 1 structures by 0.01 A. Peak 8889 from aliabs.peaks (2.97, 1.24, 42.12 ppm; 6.19 A): 3 out of 3 assignments used, quality = 0.98: HA VAL 82 + HB3 LEU 87 OK 81 81 100 100 3.6-5.9 2.4/8879=100...(39) HE2 LYS 85 + HB3 LEU 87 OK 69 81 85 100 4.0-8.8 ~10040=63, ~10048=38...(36) HE3 LYS 85 + HB3 LEU 87 OK 61 68 90 100 4.6-8.6 ~10040=63, ~10048=38...(35) Violated in 0 structures by 0.00 A. Peak 8890 from aliabs.peaks (1.55, 0.72, 25.72 ppm; 3.04 A): 5 out of 9 assignments used, quality = 1.00: HG3 LYS 76 + QD1 LEU 87 OK 91 92 100 99 2.0-3.5 3.0/10772=39...(41) HD2 LYS 76 + QD1 LEU 87 OK 84 100 85 99 2.3-4.6 8662=49, 1.8/8665=37...(31) HG3 LYS 85 + QD1 LEU 87 OK 80 85 95 99 1.9-4.1 1.8/10040=58...(51) HD2 LYS 85 + QD1 LEU 87 OK 68 87 80 97 2.0-4.3 3.0/10040=43...(37) HD3 LYS 85 + QD1 LEU 87 OK 46 68 70 97 1.8-4.3 3.0/10040=43...(38) QB ALA 135 - QD1 LEU 87 far 0 97 0 - 6.4-8.3 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 7.7-9.4 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 7.8-10.1 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 8891 from aliabs.peaks (1.86, 0.72, 25.72 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 85 + QD1 LEU 87 OK 100 100 100 100 2.2-4.1 3.0/10040=49...(33) HB3 LYS 76 + QD1 LEU 87 OK 99 100 100 100 2.0-3.0 1.8/10772=60...(36) HB3 LEU 126 - QD1 LEU 87 far 0 100 0 - 7.2-10.1 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 8.2-10.3 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 8.3-11.4 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 8892 from aliabs.peaks (2.13, 0.72, 25.72 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.84: HG2 GLU 81 + QD1 LEU 87 OK 84 89 95 100 2.4-5.9 1.8/8789=79, 8781=63...(25) HB VAL 73 - QD1 LEU 87 far 0 92 0 - 6.4-7.9 HB2 GLU 75 - QD1 LEU 87 far 0 99 0 - 6.8-7.6 Violated in 1 structures by 0.06 A. Peak 8893 from aliabs.peaks (2.29, 0.72, 25.72 ppm; 4.33 A): 2 out of 6 assignments used, quality = 0.96: HG3 GLU 81 + QD1 LEU 87 OK 95 100 95 100 3.4-6.4 8789=90, 1.8/8892=70...(21) HG2 GLU 90 + QD1 LEU 87 OK 27 90 30 100 3.5-6.4 8642/2.1=72, ~10973=45...(29) HG3 GLU 75 - QD1 LEU 87 far 5 100 5 - 5.0-6.1 HG2 GLU 131 - QD1 LEU 87 far 0 92 0 - 9.1-14.1 HG3 GLU 120 - QD1 LEU 87 far 0 100 0 - 9.2-11.8 HG2 GLU 120 - QD1 LEU 87 far 0 99 0 - 9.4-12.0 Violated in 9 structures by 0.10 A. Peak 8894 from aliabs.peaks (2.75, 0.72, 25.72 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 76 + QD1 LEU 87 OK 100 100 100 100 3.0-4.6 3.0/8662=47, 3.0/8665=44...(35) HE3 LYS 76 + QD1 LEU 87 OK 100 100 100 100 1.9-4.4 3.0/8662=47, 3.0/8665=44...(36) Violated in 0 structures by 0.00 A. Peak 8895 from aliabs.peaks (2.96, 0.72, 25.72 ppm; 3.64 A): 3 out of 4 assignments used, quality = 0.99: HE2 LYS 85 + QD1 LEU 87 OK 87 92 95 99 1.9-5.1 3.5/10040=52...(42) HE3 LYS 85 + QD1 LEU 87 OK 78 83 95 99 1.8-5.2 3.5/10040=52...(41) HA VAL 82 + QD1 LEU 87 OK 65 65 100 100 1.9-3.1 2.4/8883=62, 3.2/8882=58...(39) HA VAL 71 - QD1 LEU 87 far 0 90 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 8897 from aliabs.peaks (1.85, 0.71, 22.08 ppm; 3.32 A): 2 out of 11 assignments used, quality = 0.90: HB3 LYS 85 + QD2 LEU 87 OK 78 87 90 100 2.5-5.4 2.9/8860=44...(38) HB3 LYS 76 + QD2 LEU 87 OK 53 97 55 100 2.8-4.9 1.8/11146=45, ~10772=36...(35) HB3 MET 68 - QD2 LEU 39 far 0 44 0 - 6.0-7.1 HB2 LYS 36 - QD2 LEU 39 far 0 40 0 - 7.0-7.6 HG LEU 69 - QD2 LEU 87 far 0 96 0 - 7.2-11.4 HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 7.6-10.5 HG LEU 69 - QD2 LEU 39 far 0 65 0 - 7.6-8.4 HD3 LYS 36 - QD2 LEU 39 far 0 42 0 - 7.8-8.8 HB VAL 80 - QD2 LEU 87 far 0 85 0 - 8.2-10.2 HB3 LEU 126 - QD2 LEU 87 far 0 95 0 - 9.1-11.5 HB3 GLU 28 - QD2 LEU 39 far 0 68 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 8898 from aliabs.peaks (2.02, 0.71, 22.08 ppm; 3.88 A): 1 out of 10 assignments used, quality = 0.93: HB2 GLU 90 + QD2 LEU 87 OK 93 99 95 99 2.5-4.8 10076=46, 3.9/8954=44...(24) HB3 GLU 90 - QD2 LEU 87 far 8 83 10 - 3.4-5.7 HB2 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.4-8.5 HB3 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.7-8.5 HB3 LYS 34 - QD2 LEU 39 far 0 70 0 - 7.8-8.8 QE MET 113 - QD2 LEU 87 far 0 83 0 - 7.8-12.7 HB VAL 63 - QD2 LEU 39 far 0 53 0 - 8.2-9.6 QE MET 59 - QD2 LEU 39 far 0 60 0 - 8.5-11.0 QE MET 59 - QD2 LEU 87 far 0 90 0 - 8.7-11.4 QE MET 11 - QD2 LEU 39 far 0 37 0 - 8.9-19.8 Violated in 13 structures by 0.36 A. Peak 8899 from aliabs.peaks (2.28, 0.71, 22.08 ppm; 3.39 A): 2 out of 9 assignments used, quality = 0.86: HG3 GLU 90 + QD2 LEU 87 OK 71 81 90 97 1.9-4.5 3.0/8898=47, 9807=39...(25) HG2 GLU 90 + QD2 LEU 87 OK 54 100 55 98 2.9-4.6 3.0/8898=47, 1.8/9807=43...(27) HG3 GLU 81 - QD2 LEU 87 far 0 92 0 - 4.6-7.4 HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 5.0-7.7 HG3 GLU 120 - QD2 LEU 39 far 0 67 0 - 7.9-12.3 HG2 GLU 120 - QD2 LEU 39 far 0 72 0 - 8.3-12.6 HG3 GLU 120 - QD2 LEU 87 far 0 97 0 - 9.5-13.6 HG2 MET 113 - QD2 LEU 87 far 0 65 0 - 9.7-15.9 HG2 GLU 120 - QD2 LEU 87 far 0 100 0 - 10.0-13.6 Violated in 5 structures by 0.03 A. Peak 8900 from aliabs.peaks (2.77, 0.71, 22.08 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: HE3 LYS 76 + QD2 LEU 87 OK 99 99 100 99 1.8-4.2 8894/2.1=29, 3.0/8665=27...(33) HE2 LYS 76 + QD2 LEU 87 OK 77 97 80 99 2.0-5.2 8894/2.1=30, 3.0/8665=27...(32) HB2 PHE 38 - QD2 LEU 39 far 0 73 0 - 4.8-6.0 HB3 ASN 84 - QD2 LEU 87 far 0 71 0 - 6.1-9.0 HB3 TYR 119 - QD2 LEU 39 far 0 63 0 - 6.3-8.0 HB3 PHE 43 - QD2 LEU 39 far 0 50 0 - 6.5-7.4 HB3 ASP 40 - QD2 LEU 39 far 0 63 0 - 6.6-6.9 HB2 ASP 41 - QD2 LEU 39 far 0 72 0 - 7.5-8.1 HG3 MET 113 - QD2 LEU 87 far 0 85 0 - 9.3-15.3 HG3 GLN 111 - QD2 LEU 39 far 0 58 0 - 9.3-11.3 Violated in 2 structures by 0.01 A. Peak 8901 from aliabs.peaks (2.97, 0.71, 22.08 ppm; 3.75 A): 4 out of 12 assignments used, quality = 0.98: HA VAL 82 + QD2 LEU 87 OK 81 81 100 100 1.8-4.6 2.4/10055=65...(39) HE2 LYS 85 + QD2 LEU 87 OK 56 81 70 100 1.9-5.8 ~10040=28, 8895/2.1=27...(45) HE3 LYS 85 + QD2 LEU 87 OK 54 68 80 99 1.9-5.3 ~10040=28, 4.8/8897=25...(44) HB3 PHE 67 + QD2 LEU 39 OK 52 57 100 91 3.0-4.5 8118=42, 3.0/8904=40...(13) HB2 TYR 115 - QD2 LEU 39 far 0 55 0 - 5.0-6.6 HB2 ASP 30 - QD2 LEU 39 far 0 73 0 - 6.5-9.7 HB3 TYR 27 - QD2 LEU 39 far 0 73 0 - 7.2-8.7 HA VAL 71 - QD2 LEU 39 far 0 68 0 - 7.8-9.1 HB2 HIS 14 - QD2 LEU 39 far 0 72 0 - 7.9-19.4 HA VAL 71 - QD2 LEU 87 far 0 97 0 - 9.1-11.9 HE2 LYS 93 - QD2 LEU 87 far 0 83 0 - 9.6-12.5 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 8903 from aliabs.peaks (4.16, 0.72, 25.72 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 76 + QD1 LEU 87 OK 99 99 100 100 3.1-3.9 8652=77, 2.9/10772=72...(36) HA TRP 88 - QD1 LEU 87 far 0 76 0 - 5.1-6.2 HA LEU 126 - QD1 LEU 87 far 0 92 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 8904 from aliabs.peaks (4.20, 0.71, 22.08 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.77: HA PHE 67 + QD2 LEU 39 OK 70 72 100 98 2.3-3.5 8128=48, 3.0/8118=35...(27) HA TRP 88 + QD2 LEU 87 OK 24 97 25 98 2.5-6.3 8826/10055=46...(19) HA PHE 38 - QD2 LEU 39 far 0 37 0 - 5.2-5.9 HA PHE 43 - QD2 LEU 39 far 0 73 0 - 6.0-7.0 HA LEU 64 - QD2 LEU 39 far 0 55 0 - 7.5-8.5 HA LYS 93 - QD2 LEU 87 far 0 71 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 8911 from aliabs.peaks (9.55, 7.48, 128.32 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8926 from aliabs.peaks (1.13, 7.48, 128.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 105 + HD1 TRP 88 OK 100 100 100 100 2.0-3.4 10215/2.6=100...(13) QG2 THR 92 + HD1 TRP 88 OK 62 68 100 91 6.0-6.9 9032/3.9=53...(6) Violated in 0 structures by 0.00 A. Peak 8927 from aliabs.peaks (1.13, 3.07, 29.06 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB3 TRP 88 OK 100 100 100 100 1.9-2.6 9211/1.8=92, 9215/3.0=64...(12) Violated in 0 structures by 0.00 A. Peak 8928 from aliabs.peaks (1.13, 3.31, 29.06 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HB2 TRP 88 OK 100 100 100 100 1.9-3.0 9211=99, 8927/1.8=84...(11) Violated in 0 structures by 0.00 A. Peak 8929 from aliabs.peaks (1.06, 4.19, 60.27 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 1.9-2.6 8989=100, 1.8/10067=78...(20) HG2 ARG 35 - HA PHE 38 far 0 38 0 - 8.1-9.8 QD2 LEU 26 - HA PHE 38 far 0 26 0 - 8.1-10.4 HB2 LEU 116 - HA PHE 38 far 0 37 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 8930 from aliabs.peaks (0.34, 4.19, 60.27 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 91 + HA TRP 88 OK 100 100 100 100 3.0-3.6 8991=91, 2989/8976=71...(28) HG2 LYS 123 - HA PHE 38 far 2 39 5 - 4.9-8.6 QD2 LEU 42 - HA PHE 38 far 0 35 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 8931 from aliabs.peaks (-1.13, 4.19, 60.27 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 82 + HA TRP 88 OK 93 93 100 100 2.1-2.8 8826=89, 10647/8991=64...(29) Violated in 0 structures by 0.00 A. Peak 8932 from aliabs.peaks (0.79, 4.19, 60.27 ppm; 3.74 A): 2 out of 10 assignments used, quality = 0.94: QG2 VAL 73 + HA TRP 88 OK 80 92 90 97 4.2-5.0 8593/8991=44...(18) QD1 LEU 108 + HA TRP 88 OK 71 76 95 99 3.1-4.8 8959/7046=47, 10168=42...(20) QD2 LEU 108 - HA TRP 88 far 6 60 10 - 4.5-7.3 QD1 LEU 79 - HA TRP 88 far 0 97 0 - 5.9-8.4 QD1 LEU 72 - HA TRP 88 far 0 87 0 - 6.3-7.9 QD2 LEU 95 - HA TRP 88 far 0 98 0 - 6.4-9.3 QD2 LEU 72 - HA TRP 88 far 0 100 0 - 7.3-7.8 QG2 THR 74 - HA PHE 38 far 0 35 0 - 9.0-10.9 QG2 THR 74 - HA TRP 88 far 0 96 0 - 9.2-9.8 QD1 ILE 136 - HA TRP 88 far 0 96 0 - 9.4-11.7 Violated in 4 structures by 0.04 A. Peak 8937 from aliabs.peaks (3.61, 6.83, 113.40 ppm; 5.80 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 109 + HZ2 TRP 88 OK 100 100 100 100 1.9-2.4 9267=100, 9268/2.5=97...(24) Violated in 0 structures by 0.00 A. Peak 8938 from aliabs.peaks (9.55, 6.83, 113.40 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8939 from aliabs.peaks (1.89, 6.83, 113.40 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLN 111 - HZ2 TRP 88 far 15 100 15 - 7.6-8.3 HB3 LEU 69 - HZ2 TRP 88 far 14 97 15 - 7.4-9.4 HB2 LYS 86 - HZ2 TRP 88 far 0 63 0 - 8.9-10.0 HB3 LYS 85 - HZ2 TRP 88 far 0 63 0 - 9.0-11.7 Violated in 9 structures by 0.09 A. Peak 8940 from aliabs.peaks (1.84, 6.83, 113.40 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.92: HG LEU 69 + HZ2 TRP 88 OK 92 92 100 100 5.8-7.1 2.1/9886=97, ~9888=87...(9) HB VAL 80 - HZ2 TRP 88 far 0 90 0 - 8.2-9.0 HB3 LYS 76 - HZ2 TRP 88 far 0 93 0 - 8.2-9.9 HB3 LYS 85 - HZ2 TRP 88 far 0 81 0 - 9.0-11.7 HB3 LEU 126 - HZ2 TRP 88 far 0 90 0 - 9.7-13.6 Violated in 2 structures by 0.02 A. Peak 8941 from aliabs.peaks (1.55, 6.83, 113.40 ppm; 6.80 A): 4 out of 10 assignments used, quality = 1.00: HB3 LEU 79 + HZ2 TRP 88 OK 100 100 100 100 3.4-6.6 3.1/8720=100...(15) HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 2.0-4.0 3.9/9267=95...(26) QB ALA 135 + HZ2 TRP 88 OK 92 92 100 100 5.4-6.6 9998/10782=96...(10) HG3 ARG 109 + HZ2 TRP 88 OK 71 71 100 100 1.8-4.4 3.9/9267=95...(22) HG3 LYS 85 - HZ2 TRP 88 far 0 73 0 - 8.4-9.8 HG3 LYS 76 - HZ2 TRP 88 far 0 83 0 - 8.5-11.6 HD3 LYS 85 - HZ2 TRP 88 far 0 81 0 - 9.2-12.7 HD2 LYS 76 - HZ2 TRP 88 far 0 98 0 - 9.6-12.4 HB2 LEU 126 - HZ2 TRP 88 far 0 92 0 - 9.7-14.4 HD2 LYS 85 - HZ2 TRP 88 far 0 95 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 8942 from aliabs.peaks (1.31, 6.83, 113.40 ppm; 6.06 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 3.8-6.2 2.1/8720=100...(20) HG12 ILE 83 + HZ2 TRP 88 OK 98 98 100 100 2.0-3.5 2.1/10039=100...(23) QB ALA 104 - HZ2 TRP 88 far 0 87 0 - 8.3-9.6 HG2 LYS 85 - HZ2 TRP 88 far 0 78 0 - 8.4-10.6 HG LEU 87 - HZ2 TRP 88 far 0 100 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 8943 from aliabs.peaks (0.77, 6.83, 113.40 ppm; 5.30 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HZ2 TRP 88 OK 100 100 100 100 3.7-4.9 8554=96, 8556/2.5=95...(15) QD1 LEU 108 + HZ2 TRP 88 OK 90 97 95 97 5.0-6.7 9916/4.3=66, 9914/5.0=63...(12) QD1 LEU 79 + HZ2 TRP 88 OK 73 73 100 100 1.8-4.0 2.1/8718=87...(26) QD1 ILE 136 + HZ2 TRP 88 OK 72 100 75 96 4.8-7.1 9331/10188=73...(12) QD2 LEU 108 - HZ2 TRP 88 poor 18 90 20 - 5.7-7.4 QG2 THR 74 - HZ2 TRP 88 far 0 71 0 - 8.2-8.9 QD2 LEU 95 - HZ2 TRP 88 far 0 78 0 - 9.0-11.6 QD1 LEU 72 - HZ2 TRP 88 far 0 100 0 - 9.8-11.4 QD2 LEU 72 - HZ2 TRP 88 far 0 90 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8944 from aliabs.peaks (0.78, 6.43, 122.14 ppm; 6.52 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HH2 TRP 88 OK 100 100 100 100 2.2-3.5 8555/2.4=100...(14) QD1 LEU 108 + HH2 TRP 88 OK 96 96 100 100 4.9-5.6 9960/2.4=98, 9959/4.3=91...(17) QD2 LEU 108 + HH2 TRP 88 OK 89 89 100 100 4.3-6.1 ~9916=87, ~9960=83...(16) QD1 LEU 79 + HH2 TRP 88 OK 76 76 100 100 1.9-4.8 9271/9268=91, ~8718=88...(22) QD1 ILE 136 + HH2 TRP 88 OK 57 100 70 82 6.4-8.6 9668/10739=72...(3) QD2 LEU 95 - HH2 TRP 88 far 12 80 15 - 7.2-9.9 QG2 THR 74 - HH2 TRP 88 lone 1 73 95 2 6.9-7.5 QD1 LEU 72 - HH2 TRP 88 far 0 99 0 - 8.3-10.3 QD2 LEU 72 - HH2 TRP 88 far 0 92 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8947 from aliabs.peaks (1.16, 4.30, 59.11 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.98: QG2 THR 92 + HA ARG 89 OK 98 100 100 98 2.7-3.6 2.1/2999=59...(10) QD1 LEU 69 - HA ARG 89 far 0 89 0 - 6.8-7.8 HB3 LEU 108 - HA ARG 89 far 0 60 0 - 7.0-8.5 HB2 LEU 72 - HA ARG 89 far 0 85 0 - 8.0-8.8 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 8.8-11.1 Violated in 1 structures by 0.00 A. Peak 8948 from aliabs.peaks (0.87, 4.30, 59.11 ppm; 4.77 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 97 - HA ARG 89 far 12 78 15 - 4.5-7.2 QD2 LEU 97 - HA ARG 89 far 12 78 15 - 5.4-8.5 QD1 ILE 101 - HA ARG 89 far 0 81 0 - 5.7-9.9 QG2 ILE 101 - HA ARG 89 far 0 85 0 - 6.3-9.4 QD1 LEU 64 - HA ARG 89 far 0 100 0 - 8.4-10.0 QG2 ILE 83 - HA ARG 89 far 0 99 0 - 9.7-10.9 Violated in 18 structures by 0.71 A. Peak 8949 from aliabs.peaks (1.26, 4.30, 59.11 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.50: QG2 THR 99 + HA ARG 89 OK 50 99 55 93 3.9-10.7 9154/2852=61...(6) HB3 LEU 97 - HA ARG 89 far 0 100 0 - 6.0-9.8 HB3 LEU 87 - HA ARG 89 far 0 71 0 - 6.8-7.4 HG12 ILE 101 - HA ARG 89 far 0 60 0 - 7.6-12.3 QG2 THR 102 - HA ARG 89 far 0 99 0 - 8.7-12.4 Violated in 14 structures by 1.99 A. Peak 8950 from aliabs.peaks (0.87, 3.25, 43.17 ppm; 4.06 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 97 - HD3 ARG 89 far 0 56 0 - 5.9-11.0 QD1 ILE 101 - HD2 ARG 89 far 0 81 0 - 5.9-13.1 QD1 LEU 97 - HD2 ARG 89 far 0 78 0 - 6.5-11.3 QD2 LEU 97 - HD2 ARG 89 far 0 78 0 - 6.6-12.2 QD2 LEU 97 - HD3 ARG 89 far 0 56 0 - 6.8-12.2 QG2 ILE 101 - HD2 ARG 89 far 0 85 0 - 7.3-12.3 QD1 ILE 101 - HD3 ARG 89 far 0 58 0 - 7.4-12.3 QG2 ILE 101 - HD3 ARG 89 far 0 62 0 - 7.9-11.5 QG2 ILE 83 - HD3 ARG 89 far 0 77 0 - 9.9-13.7 Violated in 20 structures by 2.41 A. Peak 8952 from aliabs.peaks (5.01, 4.30, 59.11 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8957 from aliabs.peaks (0.78, 4.08, 58.53 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + HA GLU 90 OK 96 96 100 100 6.4-7.4 9913/3.6=100, 10553/7066=84 QD1 LEU 72 + HA GLU 90 OK 90 99 100 91 4.3-6.1 8541/10075=71...(5) QD2 LEU 72 + HA GLU 90 OK 79 93 100 85 5.4-6.6 8542/10075=65...(4) QD2 LEU 95 + HA GLU 90 OK 45 83 55 99 6.4-9.1 9035/7080=98...(3) QD2 LEU 108 - HA GLU 90 poor 13 87 65 23 7.1-9.4 10552/7066=21 QD2 LEU 95 - HA GLN 25 far 0 41 0 - 7.8-12.2 QG2 VAL 73 - HA GLU 90 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 8958 from aliabs.peaks (0.90, 4.08, 58.53 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.30: QD2 LEU 29 + HA GLN 25 OK 30 32 100 93 3.3-4.7 8073/5.5=26, 10537=24...(17) QD1 LEU 97 - HA GLU 90 far 0 100 0 - 6.3-9.2 QG2 ILE 56 - HA GLN 25 far 0 54 0 - 6.5-8.2 QD1 ILE 101 - HA GLU 90 far 0 100 0 - 8.2-12.6 QG2 ILE 101 - HA GLU 90 far 0 99 0 - 9.6-12.5 QD1 LEU 97 - HA GLN 25 far 0 57 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 8962 from aliabs.peaks (0.77, 3.71, 62.40 ppm; 3.16 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 72 + HA ILE 91 OK 96 100 100 96 2.0-4.1 8541/2987=42...(24) QD2 LEU 72 + HA ILE 91 OK 68 73 100 93 3.2-3.7 8542/2987=27...(24) QG2 VAL 73 - HA ILE 91 far 0 99 0 - 4.3-4.7 QD1 LEU 108 - HA ILE 91 far 0 100 0 - 4.6-6.0 QD2 LEU 108 - HA ILE 91 far 0 99 0 - 4.7-6.8 Violated in 4 structures by 0.02 A. Peak 8963 from aliabs.peaks (1.78, 3.71, 62.40 ppm; 4.73 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 72 + HA ILE 91 OK 100 100 100 100 1.9-4.1 2.1/8962=58...(23) HB3 LEU 72 + HA ILE 91 OK 63 63 100 100 2.3-3.0 3.0/11545=55...(27) HG LEU 95 + HA ILE 91 OK 54 78 95 73 4.7-5.6 2.1/9075=24, 9064/4.9=18...(12) Violated in 0 structures by 0.00 A. Peak 8964 from aliabs.peaks (4.00, 3.71, 62.40 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.77: HA LEU 69 + HA ILE 91 OK 77 100 85 91 4.2-5.2 11533/2963=72...(10) HA GLU 75 - HA ILE 91 far 0 73 0 - 8.9-9.9 Violated in 20 structures by 0.54 A. Peak 8965 from aliabs.peaks (4.21, 3.71, 62.40 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.71: HA TRP 88 + HA ILE 91 OK 71 71 100 100 5.0-5.3 8976/2963=80...(13) HA LYS 93 - HA ILE 91 far 0 97 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8967 from aliabs.peaks (0.76, 2.40, 35.83 ppm; 4.01 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HB ILE 91 OK 100 100 100 100 2.3-3.6 9944=65, 10173/3.0=60...(20) QG2 VAL 73 + HB ILE 91 OK 99 99 100 100 3.7-4.2 8593/3.2=72, 8970/2.1=55...(30) QD2 LEU 108 + HB ILE 91 OK 93 99 95 99 2.6-5.1 2.1/9944=50, 8970/2.1=37...(18) QD1 LEU 72 - HB ILE 91 far 5 100 5 - 4.1-6.4 QD2 LEU 72 - HB ILE 91 far 0 68 0 - 5.2-5.9 Violated in 0 structures by 0.00 A. Peak 8968 from aliabs.peaks (1.14, 2.40, 35.83 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.90: QG2 THR 92 + HB ILE 91 OK 90 90 100 100 2.7-3.4 7076/7069=80...(14) QB ALA 105 - HB ILE 91 far 5 98 5 - 5.1-7.0 HG2 LYS 76 - HB ILE 91 far 0 73 0 - 6.1-8.9 HG LEU 64 - HB ILE 91 far 0 99 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 8969 from aliabs.peaks (1.18, 3.71, 62.40 ppm; 4.04 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 72 + HA ILE 91 OK 100 100 100 100 1.8-2.7 8537/2951=51...(25) QD1 LEU 69 + HA ILE 91 OK 99 100 100 99 3.8-4.6 9895/2987=60...(15) QG2 THR 92 + HA ILE 91 OK 52 81 65 99 4.6-5.1 7076/3.6=54, 9005/2.9=46...(11) HG2 LYS 76 - HA ILE 91 poor 17 95 25 73 4.7-6.9 8658/2987=50...(8) HB3 LEU 108 - HA ILE 91 far 0 95 0 - 6.7-8.3 HG LEU 64 - HA ILE 91 far 0 60 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8970 from aliabs.peaks (0.76, 0.94, 17.96 ppm; 2.65 A): 2 out of 5 assignments used, quality = 0.95: QG2 VAL 73 + QG2 ILE 91 OK 87 89 100 98 1.8-2.1 8593/2989=32...(34) QD2 LEU 108 + QG2 ILE 91 OK 59 100 65 91 2.8-4.3 3503=37, 10226/8998=19...(22) QD1 LEU 108 - QG2 ILE 91 far 10 98 10 - 2.9-4.6 QD1 LEU 72 - QG2 ILE 91 far 5 93 5 - 2.4-4.3 QD1 ILE 136 - QG2 ILE 91 far 0 83 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 8971 from aliabs.peaks (1.16, 0.94, 17.96 ppm; 2.93 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 69 + QG2 ILE 91 OK 88 90 100 97 1.8-2.0 9894=50, 2037/11533=32...(23) HB2 LEU 72 + QG2 ILE 91 OK 86 87 100 99 1.9-2.7 8979/2989=24...(48) QG2 THR 92 - QG2 ILE 91 far 5 99 5 - 3.8-4.5 HB3 LEU 108 - QG2 ILE 91 far 3 63 5 - 3.8-5.7 HG2 LYS 76 - QG2 ILE 91 far 0 100 0 - 4.0-6.5 HG LEU 64 - QG2 ILE 91 far 0 93 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 8972 from aliabs.peaks (1.78, 0.94, 17.96 ppm; 3.61 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 72 + QG2 ILE 91 OK 100 100 100 100 3.2-3.8 3.0/8971=36, 3.7/8539=33...(42) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 1.8-2.2 1.8/8971=47, 3.0/8539=37...(48) HG LEU 95 + QG2 ILE 91 OK 35 76 70 66 3.5-4.8 7118/9057=26, ~9071=10...(15) HG LEU 66 - QG2 ILE 91 far 0 81 0 - 7.8-9.3 HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.1-9.3 HG2 PRO 57 - QG2 ILE 91 far 0 87 0 - 8.7-10.4 HB ILE 83 - QG2 ILE 91 far 0 97 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8973 from aliabs.peaks (2.77, 0.94, 17.96 ppm; 5.33 A): 2 out of 5 assignments used, quality = 0.87: HE2 LYS 76 + QG2 ILE 91 OK 64 92 70 100 3.8-6.6 ~8666=51, ~8666=50...(15) HE3 LYS 76 + QG2 ILE 91 OK 63 97 65 100 4.7-7.3 ~8666=51, ~8666=50...(15) HG3 GLN 111 - QG2 ILE 91 far 0 95 0 - 7.5-10.1 HG3 MET 113 - QG2 ILE 91 far 0 76 0 - 8.0-11.3 HB2 ASN 96 - QG2 ILE 91 far 0 65 0 - 8.4-9.7 Violated in 9 structures by 0.11 A. Peak 8974 from aliabs.peaks (3.09, 0.94, 17.96 ppm; 4.42 A): 0 out of 6 assignments used, quality = 0.00: HB3 TRP 88 - QG2 ILE 91 far 0 87 0 - 5.4-6.6 HA ALA 105 - QG2 ILE 91 far 0 93 0 - 5.7-7.3 HA2 GLY 78 - QG2 ILE 91 far 0 96 0 - 7.0-8.6 HB3 ASN 96 - QG2 ILE 91 far 0 68 0 - 8.2-9.8 HB3 ASP 30 - QG2 ILE 91 far 0 83 0 - 8.6-12.8 HD2 ARG 109 - QG2 ILE 91 far 0 78 0 - 8.9-10.7 Violated in 20 structures by 0.98 A. Peak 8975 from aliabs.peaks (4.00, 0.94, 17.96 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 69 + QG2 ILE 91 OK 99 99 100 100 1.9-2.6 11533=99, 8964/2963=61...(15) HA GLU 75 - QG2 ILE 91 far 0 81 0 - 7.5-8.1 HB THR 107 - QG2 ILE 91 far 0 68 0 - 7.7-9.1 HA MET 113 - QG2 ILE 91 far 0 100 0 - 8.6-10.2 HA GLU 81 - QG2 ILE 91 far 0 65 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8976 from aliabs.peaks (4.19, 0.94, 17.96 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 88 + QG2 ILE 91 OK 100 100 100 100 3.9-4.3 8929=72, 2953/2.1=66...(23) HA PHE 67 - QG2 ILE 91 far 0 95 0 - 7.3-8.0 HA LEU 64 - QG2 ILE 91 far 0 97 0 - 7.5-8.3 HA GLU 120 - QG2 ILE 91 far 0 68 0 - 9.2-11.5 Violated in 20 structures by 0.33 A. Peak 8977 from aliabs.peaks (0.76, 0.34, 10.47 ppm; 2.75 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 73 + QD1 ILE 91 OK 95 96 100 100 2.4-2.8 8593=72, 2.1/8978=35...(29) QD1 LEU 72 + QD1 ILE 91 OK 91 98 95 98 3.1-3.9 8541=43, 2.1/8542=41...(29) QD1 LEU 108 - QD1 ILE 91 far 0 100 0 - 4.6-5.5 QD2 LEU 108 - QD1 ILE 91 far 0 100 0 - 4.9-6.5 QD1 ILE 136 - QD1 ILE 91 far 0 92 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 8978 from aliabs.peaks (0.10, 0.34, 10.47 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + QD1 ILE 91 OK 85 85 100 100 3.8-4.1 2.1/8593=89, 8586=71...(35) Violated in 15 structures by 0.07 A. Peak 8979 from aliabs.peaks (1.15, 0.34, 10.47 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.81: HG2 LYS 76 + QD1 ILE 91 OK 81 87 95 99 2.2-4.5 3.0/8666=41, 1.8/8661=39...(21) QG2 THR 92 - QD1 ILE 91 far 0 97 0 - 4.9-5.2 QB ALA 105 - QD1 ILE 91 far 0 92 0 - 6.0-6.9 HG LEU 64 - QD1 ILE 91 far 0 100 0 - 9.7-10.6 Violated in 8 structures by 0.13 A. Peak 8980 from aliabs.peaks (1.53, 0.34, 10.47 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 76 + QD1 ILE 91 OK 100 100 100 100 1.8-4.0 1.8/8979=78, 8661=51...(18) HD2 LYS 76 + QD1 ILE 91 OK 60 93 65 100 2.3-4.7 1.8/8666=64, 8663=60...(15) HG3 LYS 85 - QD1 ILE 91 far 0 100 0 - 5.4-7.1 HG2 LYS 93 - QD1 ILE 91 far 0 97 0 - 6.6-8.9 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 6.7-8.3 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 8981 from aliabs.peaks (1.80, 0.34, 10.47 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 72 + QD1 ILE 91 OK 97 97 100 100 2.7-3.3 3.2/8542=54, 3.1/8541=54...(28) HG LEU 72 + QD1 ILE 91 OK 87 92 95 100 3.2-4.6 2.1/8542=70, 2.1/8541=68...(25) HB3 MET 68 - QD1 ILE 91 far 0 73 0 - 7.4-7.9 HB ILE 83 - QD1 ILE 91 far 0 63 0 - 8.0-8.5 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8982 from aliabs.peaks (2.00, 0.34, 10.47 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLU 90 + QD1 ILE 91 OK 98 100 100 98 3.4-4.4 2930/2986=56...(13) HB2 GLU 90 + QD1 ILE 91 OK 93 95 100 98 2.4-3.0 4.7/2986=51, 3.9/8955=46...(15) HB3 GLU 75 - QD1 ILE 91 far 0 68 0 - 5.3-6.7 QE MET 59 - QD1 ILE 91 far 0 100 0 - 7.2-8.6 QE MET 113 - QD1 ILE 91 far 0 100 0 - 7.7-10.6 HB2 GLN 111 - QD1 ILE 91 far 0 97 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 8983 from aliabs.peaks (2.75, 0.34, 10.47 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: HE2 LYS 76 + QD1 ILE 91 OK 99 99 100 100 1.9-4.1 3.0/8666=55, 3.0/8663=51...(24) HE3 LYS 76 + QD1 ILE 91 OK 95 96 100 100 2.1-4.5 3.0/8666=55, 3.0/8663=51...(24) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.9-8.3 HB2 ASN 84 - QD1 ILE 91 far 0 71 0 - 8.5-10.1 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 8.9-11.9 HG3 MET 113 - QD1 ILE 91 far 0 100 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 8985 from aliabs.peaks (3.20, 0.34, 10.47 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 73 + QD1 ILE 91 OK 100 100 100 100 1.9-2.4 8582=100, 2161/8593=62...(41) HD3 ARG 124 - QD1 ILE 91 far 0 68 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 8986 from aliabs.peaks (2.05, 1.06, 26.96 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8989 from aliabs.peaks (4.17, 1.06, 26.96 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.93: HA TRP 88 + HG13 ILE 91 OK 93 93 100 100 1.9-2.6 8991/2.1=95, 8929=90...(20) HA LYS 76 - HG13 ILE 91 far 0 89 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 8990 from aliabs.peaks (3.86, 0.34, 10.47 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 72 + QD1 ILE 91 OK 100 100 100 100 3.6-4.1 8538=82, 2.9/9002=63...(26) HA MET 68 - QD1 ILE 91 far 0 100 0 - 7.1-7.5 HA LEU 66 - QD1 ILE 91 far 0 71 0 - 8.8-9.3 HB2 SER 127 - QD1 ILE 91 far 0 85 0 - 9.1-12.3 HA ALA 104 - QD1 ILE 91 far 0 89 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8991 from aliabs.peaks (4.16, 0.34, 10.47 ppm; 3.87 A): 0 out of 3 assignments used, quality = 0.00: HA LYS 76 - QD1 ILE 91 far 15 100 15 - 4.7-5.8 HA GLU 120 - QD1 ILE 91 far 0 99 0 - 9.7-11.7 HA LEU 126 - QD1 ILE 91 far 0 99 0 - 10.0-12.1 Violated in 20 structures by 1.33 A. Peak 8992 from aliabs.peaks (3.98, 0.34, 10.47 ppm; 5.03 A): 2 out of 5 assignments used, quality = 0.86: HA LEU 69 + QD1 ILE 91 OK 71 71 100 100 4.5-4.8 4.1/9895=69...(11) HA3 GLY 94 + QD1 ILE 91 OK 51 71 75 96 5.0-6.1 9258/8541=75...(6) HA GLU 75 - QD1 ILE 91 far 0 100 0 - 6.2-7.1 HA PHE 106 - QD1 ILE 91 far 0 63 0 - 9.2-10.8 HB3 SER 127 - QD1 ILE 91 far 0 95 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 8993 from aliabs.peaks (7.23, 0.34, 10.47 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.90: HE3 TRP 88 + QD1 ILE 91 OK 90 90 100 100 3.7-4.3 8998/2989=68...(16) Violated in 0 structures by 0.00 A. Peak 8994 from aliabs.peaks (6.79, 0.34, 10.47 ppm; 6.01 A): 2 out of 2 assignments used, quality = 0.91: H LYS 76 + QD1 ILE 91 OK 76 76 100 100 3.6-4.5 3.0/11053=90...(22) QE TYR 112 + QD1 ILE 91 OK 62 65 100 95 5.2-6.0 8552/8586=58...(7) Violated in 0 structures by 0.00 A. Peak 8995 from aliabs.peaks (6.54, 0.34, 10.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.85: HZ3 TRP 88 + QD1 ILE 91 OK 85 85 100 100 3.7-4.9 8999/2989=83...(20) Violated in 2 structures by 0.01 A. Peak 8996 from aliabs.peaks (8.01, 0.34, 10.47 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QD1 ILE 91 OK 100 100 100 100 2.6-3.7 8577=100, 2179/8593=76...(25) Violated in 0 structures by 0.00 A. Peak 8997 from aliabs.peaks (7.20, 1.06, 26.96 ppm; 5.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 8998 from aliabs.peaks (7.22, 0.94, 17.96 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.65: HE3 TRP 88 + QG2 ILE 91 OK 65 65 100 99 2.8-3.6 2.5/8999=67...(17) Violated in 0 structures by 0.00 A. Peak 8999 from aliabs.peaks (6.55, 0.94, 17.96 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.80: HZ3 TRP 88 + QG2 ILE 91 OK 80 81 100 100 1.9-3.5 2.5/8998=72...(20) Violated in 0 structures by 0.00 A. Peak 9002 from aliabs.peaks (8.58, 0.34, 10.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.95: H LEU 72 + QD1 ILE 91 OK 95 95 100 100 4.3-4.6 3.0/8996=82, 2.9/8990=80...(29) Violated in 0 structures by 0.00 A. Peak 9011 from aliabs.peaks (3.10, 1.16, 21.95 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.94: HA ALA 105 + QG2 THR 92 OK 94 100 100 94 2.7-4.1 9198/9197=56...(9) HB3 ASN 96 - QG2 THR 92 far 0 93 0 - 7.1-8.6 HB3 PHE 106 - QG2 THR 92 far 0 83 0 - 7.2-8.7 HD2 ARG 109 - QG2 THR 92 far 0 97 0 - 8.8-10.9 Violated in 3 structures by 0.02 A. Peak 9016 from aliabs.peaks (1.71, 3.66, 66.86 ppm; 4.14 A): 2 out of 5 assignments used, quality = 0.89: HG LEU 97 + HA THR 92 OK 70 73 95 100 2.1-5.4 2.1/9116=85, 2.1/9124=55...(44) HB3 LEU 95 + HA THR 92 OK 65 100 65 100 2.2-5.5 3.1/9067=69, 9022/3.0=51...(22) HD2 LYS 93 - HA THR 92 far 0 100 0 - 6.0-8.1 HG3 ARG 89 - HA THR 92 far 0 89 0 - 6.8-8.7 HB3 ARG 109 - HA THR 92 far 0 93 0 - 9.9-12.2 Violated in 1 structures by 0.03 A. Peak 9017 from aliabs.peaks (0.86, 3.66, 66.86 ppm; 3.65 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 97 + HA THR 92 OK 89 99 90 100 3.5-5.4 2.1/9116=72, 9122/3.0=55...(43) QD1 LEU 95 + HA THR 92 OK 59 60 100 98 1.9-3.1 9067=46, ~10082=28...(26) QD1 LEU 64 - HA THR 92 poor 20 98 20 - 4.3-5.8 Violated in 0 structures by 0.00 A. Peak 9018 from aliabs.peaks (0.78, 3.66, 66.86 ppm; 3.86 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + HA THR 92 OK 90 90 100 99 2.4-4.0 10230=60, 9259/3.0=52...(18) QD2 LEU 95 + HA THR 92 OK 86 90 95 100 2.7-4.8 2.1/9067=77, 9035/3.6=45...(28) QD2 LEU 108 + HA THR 92 OK 78 78 100 99 2.4-4.2 2.1/10167=53, ~9259=34...(20) QD1 LEU 72 - HA THR 92 far 5 97 5 - 4.3-7.5 QD2 LEU 72 - HA THR 92 far 0 97 0 - 5.3-6.7 QG2 VAL 73 - HA THR 92 far 0 99 0 - 6.5-7.0 QD1 LEU 79 - HA THR 92 far 0 87 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 9019 from aliabs.peaks (0.88, 4.25, 67.40 ppm; 3.88 A): 3 out of 5 assignments used, quality = 0.97: QD1 LEU 97 + HB THR 92 OK 85 85 100 100 1.8-3.8 9027/2.1=94, 9113=77...(38) QD2 LEU 97 + HB THR 92 OK 71 71 100 100 1.7-4.5 2.1/9113=78, ~9027=57...(35) QD1 ILE 101 + HB THR 92 OK 37 87 50 85 3.2-7.3 10178/9021=38, ~9025=31...(11) QG2 ILE 101 - HB THR 92 far 14 90 15 - 4.2-7.4 QD1 LEU 64 - HB THR 92 far 0 99 0 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 9020 from aliabs.peaks (0.77, 4.25, 67.40 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 92 OK 98 98 100 100 2.6-4.1 9259=97, 9028/2.1=62...(17) QD2 LEU 108 + HB THR 92 OK 92 92 100 100 3.4-4.8 2.1/9259=86, 9028/2.1=45...(19) QD2 LEU 95 - HB THR 92 far 4 76 5 - 4.7-6.3 QD1 LEU 72 - HB THR 92 far 0 100 0 - 6.1-9.1 QD2 LEU 72 - HB THR 92 far 0 89 0 - 7.2-8.4 QG2 VAL 73 - HB THR 92 far 0 100 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 9021 from aliabs.peaks (1.62, 4.25, 67.40 ppm; 4.88 A): 2 out of 3 assignments used, quality = 0.94: HB2 LEU 97 + HB THR 92 OK 87 87 100 100 2.1-4.8 3.2/9113=85, 9109=80...(38) HG LEU 108 + HB THR 92 OK 54 90 60 100 4.4-6.4 2.1/9259=96, 9026/2.1=56...(17) HB3 LEU 64 - HB THR 92 far 0 100 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 9022 from aliabs.peaks (1.72, 4.25, 67.40 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.51: HB3 LEU 95 + HB THR 92 OK 34 85 40 100 4.2-7.4 ~10082=57, ~9067=43...(26) HG3 ARG 89 + HB THR 92 OK 26 100 35 75 5.2-8.6 2853/2999=74, 667/9023=1 HD2 LYS 93 - HB THR 92 far 9 92 10 - 4.8-7.5 HB3 ARG 109 - HB THR 92 far 0 100 0 - 9.8-12.7 Violated in 15 structures by 0.39 A. Peak 9023 from aliabs.peaks (1.90, 4.25, 67.40 ppm; 5.33 A): 2 out of 8 assignments used, quality = 0.97: HB3 LYS 93 + HB THR 92 OK 95 96 100 99 4.9-5.7 9014/7075=83...(7) HB ILE 101 + HB THR 92 OK 45 100 45 100 4.7-7.4 9025/2.1=98...(6) HB2 MET 59 - HB THR 92 far 10 98 10 - 6.1-8.9 HB3 ARG 89 - HB THR 92 far 0 100 0 - 6.7-7.5 QE MET 68 - HB THR 92 far 0 96 0 - 8.1-9.3 HB2 GLN 62 - HB THR 92 far 0 99 0 - 8.7-12.6 HB3 GLN 111 - HB THR 92 far 0 100 0 - 9.2-11.2 HB3 LEU 69 - HB THR 92 far 0 100 0 - 9.4-10.9 Violated in 1 structures by 0.01 A. Peak 9024 from aliabs.peaks (2.38, 1.16, 21.95 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.88: HB ILE 91 + QG2 THR 92 OK 70 71 100 100 2.7-3.4 3.0/10100=74...(13) HG2 MET 59 + QG2 THR 92 OK 60 89 75 90 4.0-6.7 3.4/10083=69...(9) HG3 MET 59 - QG2 THR 92 far 12 83 15 - 3.7-6.3 Violated in 0 structures by 0.00 A. Peak 9025 from aliabs.peaks (1.91, 1.16, 21.95 ppm; 3.59 A): 0 out of 11 assignments used, quality = 0.00: HB ILE 101 - QG2 THR 92 far 15 100 15 - 4.3-6.1 HB3 ARG 89 - QG2 THR 92 far 0 99 0 - 4.7-5.6 HB3 LYS 93 - QG2 THR 92 far 0 89 0 - 4.9-5.6 HB2 ARG 89 - QG2 THR 92 far 0 71 0 - 5.2-6.1 HB2 MET 59 - QG2 THR 92 far 0 100 0 - 5.2-7.4 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 6.8-7.8 HB3 LEU 69 - QG2 THR 92 far 0 100 0 - 7.0-8.3 QE MET 68 - QG2 THR 92 far 0 99 0 - 7.1-8.0 HB2 LYS 86 - QG2 THR 92 far 0 93 0 - 7.9-9.3 HG13 ILE 83 - QG2 THR 92 far 0 81 0 - 8.2-9.2 HB2 GLN 62 - QG2 THR 92 far 0 97 0 - 8.3-12.2 Violated in 20 structures by 0.39 A. Peak 9026 from aliabs.peaks (1.63, 1.16, 21.95 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.91: HG LEU 108 + QG2 THR 92 OK 78 81 100 97 3.0-3.7 2.1/9028=45, 2.1/9028=34...(20) HB2 LEU 97 + QG2 THR 92 OK 61 76 80 100 2.5-4.5 3.2/9027=54...(37) HB3 LEU 64 - QG2 THR 92 far 0 100 0 - 6.2-8.3 HB2 LEU 87 - QG2 THR 92 far 0 99 0 - 7.3-9.0 HB2 PRO 57 - QG2 THR 92 far 0 60 0 - 7.4-10.8 Violated in 2 structures by 0.00 A. Peak 9027 from aliabs.peaks (0.87, 1.16, 21.95 ppm; 2.57 A): 1 out of 8 assignments used, quality = 0.70: QD1 LEU 97 + QG2 THR 92 OK 70 71 100 98 1.7-3.2 9130=35, 3.2/10105=24...(40) QD1 ILE 101 - QG2 THR 92 poor 15 73 20 - 3.0-6.6 QD2 LEU 97 - QG2 THR 92 far 8 85 10 - 2.0-4.5 QG2 ILE 101 - QG2 THR 92 far 0 78 0 - 3.5-5.7 QD1 LEU 64 - QG2 THR 92 far 0 100 0 - 4.0-5.7 QG2 ILE 83 - QG2 THR 92 far 0 100 0 - 8.1-9.0 QG2 ILE 56 - QG2 THR 92 far 0 83 0 - 8.7-10.8 QG2 ILE 136 - QG2 THR 92 far 0 73 0 - 9.8-10.9 Violated in 8 structures by 0.09 A. Peak 9028 from aliabs.peaks (0.77, 1.16, 21.95 ppm; 2.76 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + QG2 THR 92 OK 98 100 100 98 1.6-1.8 9196/9197=41...(27) QD2 LEU 108 + QG2 THR 92 OK 89 99 95 95 1.8-3.8 2.1/9026=28...(27) QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 5.0-7.5 QG2 VAL 73 - QG2 THR 92 far 0 99 0 - 5.5-6.0 QD2 LEU 72 - QG2 THR 92 far 0 73 0 - 6.0-6.9 QD1 ILE 136 - QG2 THR 92 far 0 98 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 9029 from aliabs.peaks (0.34, 1.16, 21.95 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + QG2 THR 92 OK 99 99 100 100 4.9-5.2 2.1/10100=99...(11) Violated in 3 structures by 0.01 A. Peak 9031 from aliabs.peaks (3.42, 1.16, 21.95 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.69: HD2 PRO 98 + QG2 THR 92 OK 69 100 70 99 4.3-6.4 4.6/9027=67...(9) HB3 TYR 112 - QG2 THR 92 far 0 97 0 - 6.8-9.9 Violated in 17 structures by 0.67 A. Peak 9032 from aliabs.peaks (3.30, 1.16, 21.95 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.78: HB2 TRP 88 + QG2 THR 92 OK 78 85 100 92 3.0-4.5 4.2/10086=42...(10) HD3 ARG 109 - QG2 THR 92 far 0 60 0 - 8.7-10.8 Violated in 1 structures by 0.00 A. Peak 9033 from aliabs.peaks (4.56, 1.16, 21.95 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.65: HA LEU 97 + QG2 THR 92 OK 65 100 65 100 4.5-5.8 3.7/9027=75...(29) HA PRO 98 - QG2 THR 92 far 0 93 0 - 5.2-7.9 HA MET 59 - QG2 THR 92 far 0 100 0 - 6.5-8.4 Violated in 20 structures by 0.90 A. Peak 9040 from aliabs.peaks (3.65, 4.22, 58.61 ppm; 5.86 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 94 + HA LYS 93 OK 100 100 100 100 4.7-4.9 7108/3.6=99...(16) HA THR 92 + HA LYS 93 OK 98 98 100 100 4.7-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 9041 from aliabs.peaks (3.66, 1.41, 24.58 ppm; 5.46 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 94 + HG3 LYS 93 OK 99 99 100 100 4.1-5.7 3.0/7103=87, ~3055=65...(17) HA THR 92 - HG3 LYS 93 far 0 100 0 - 7.3-7.8 Violated in 8 structures by 0.04 A. Peak 9046 from aliabs.peaks (4.23, 3.96, 46.49 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA LYS 93 + HA3 GLY 94 OK 99 99 100 100 5.3-5.4 11692/9087=97...(15) HB THR 92 + HA3 GLY 94 OK 61 83 75 97 7.2-7.9 ~10087=80, ~10095=63...(5) Violated in 0 structures by 0.00 A. Peak 9053 from aliabs.peaks (0.77, 3.65, 46.49 ppm; 3.88 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 72 + HA2 GLY 94 OK 90 100 90 99 3.3-4.8 9258/1.8=81, 8545/3.0=58...(14) QD2 LEU 72 + HA2 GLY 94 OK 82 83 100 99 3.1-4.4 ~9258=54, ~9258=45...(16) QD2 LEU 95 + HA2 GLY 94 OK 27 68 50 80 3.8-6.7 7119/3.5=27, 3.9/9061=24...(13) QD2 LEU 108 - HA2 GLY 94 far 0 96 0 - 7.7-9.5 QD1 LEU 108 - HA2 GLY 94 far 0 99 0 - 7.8-9.4 QG2 VAL 73 - HA2 GLY 94 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 9056 from aliabs.peaks (0.77, 3.96, 46.49 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 72 + HA3 GLY 94 OK 100 100 100 100 2.5-4.0 9258=72, 8545/3.0=64...(15) QD2 LEU 72 + HA3 GLY 94 OK 73 73 100 99 2.0-3.1 2.1/9258=60, ~8545=38...(18) QD2 LEU 108 - HA3 GLY 94 far 0 99 0 - 6.6-8.9 QG2 VAL 73 - HA3 GLY 94 far 0 99 0 - 7.0-8.3 QD1 LEU 108 - HA3 GLY 94 far 0 100 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 9061 from aliabs.peaks (3.67, 4.28, 54.31 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.85: HA2 GLY 94 + HA LEU 95 OK 80 85 100 94 4.5-4.7 ~7110=38, ~7112=37...(13) HA THR 92 + HA LEU 95 OK 25 99 25 99 4.9-6.5 9086/7124=67...(18) HA ILE 83 - HA ALA 135 far 0 77 0 - 6.3-7.4 Violated in 14 structures by 0.04 A. Peak 9062 from aliabs.peaks (2.73, 4.28, 54.31 ppm; 5.10 A): 3 out of 5 assignments used, quality = 0.99: HB2 ASN 96 + HA LEU 95 OK 97 97 100 100 4.1-4.5 1.8/10101=90...(9) HB2 ASN 84 + HA ALA 135 OK 54 73 75 99 4.9-6.3 ~10034=56, 3.5/8843=52...(10) HB3 ASP 137 + HA ALA 135 OK 44 47 95 97 5.2-6.1 3.8/7758=70, 4.5/4583=47...(8) HE2 LYS 76 - HA LEU 95 far 0 76 0 - 9.5-13.2 HG3 MET 113 - HA ALA 135 far 0 66 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 9063 from aliabs.peaks (1.17, 4.28, 54.31 ppm; 5.60 A): 1 out of 7 assignments used, quality = 0.85: QD1 LEU 69 + HA LEU 95 OK 85 97 90 97 5.2-6.7 9074/4.0=48...(10) QG2 THR 92 - HA LEU 95 far 5 96 5 - 6.4-7.8 HB2 LEU 72 - HA LEU 95 far 0 96 0 - 6.6-9.3 QD1 LEU 26 - HA LEU 95 far 0 65 0 - 7.7-11.1 HG LEU 64 - HA LEU 95 far 0 83 0 - 8.2-10.5 HB3 LEU 108 - HA LEU 95 far 0 78 0 - 9.9-12.8 QG2 THR 18 - HA LEU 95 far 0 93 0 - 10.0-23.6 Violated in 13 structures by 0.33 A. Peak 9064 from aliabs.peaks (3.65, 1.76, 26.21 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 94 + HG LEU 95 OK 100 100 100 100 4.7-6.4 3.5/7118=100...(14) HA THR 92 + HG LEU 95 OK 98 98 100 100 2.1-5.3 9067/2.1=94...(24) Violated in 0 structures by 0.00 A. Peak 9066 from aliabs.peaks (4.00, 0.83, 26.88 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.99: HA LEU 69 + QD1 LEU 95 OK 99 100 100 100 2.1-4.5 3.0/9073=60, ~8466=41...(20) HB THR 107 - QD1 LEU 95 far 0 76 0 - 6.2-8.7 HA VAL 63 - QD1 LEU 95 far 0 89 0 - 6.7-9.0 HA LYS 114 - HG LEU 42 far 0 98 0 - 8.2-10.3 HA MET 113 - HG LEU 42 far 0 98 0 - 8.8-10.4 HA GLU 37 - HG LEU 42 far 0 78 0 - 9.5-10.7 HB2 SER 103 - QD1 LEU 95 far 0 99 0 - 9.9-12.8 HA GLU 75 - QD1 LEU 95 far 0 73 0 - 9.9-12.4 Violated in 10 structures by 0.13 A. Peak 9067 from aliabs.peaks (3.67, 0.83, 26.88 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HA THR 92 + QD1 LEU 95 OK 99 100 100 99 1.9-3.1 9086/7129=38...(26) HA2 GLY 94 - QD1 LEU 95 far 0 95 0 - 4.6-6.6 Violated in 0 structures by 0.00 A. Peak 9069 from aliabs.peaks (3.12, 0.83, 26.88 ppm; 5.35 A): 1 out of 4 assignments used, quality = 0.95: HB3 ASN 96 + QD1 LEU 95 OK 95 100 95 100 3.9-6.4 3181/7129=88...(18) HA ALA 105 - QD1 LEU 95 far 5 97 5 - 6.2-8.1 HA TYR 119 - HG LEU 42 far 0 95 0 - 7.4-9.0 HA LEU 79 - QD1 LEU 95 far 0 73 0 - 8.5-10.8 Violated in 13 structures by 0.27 A. Peak 9070 from aliabs.peaks (2.76, 0.83, 26.88 ppm; 5.73 A): 3 out of 12 assignments used, quality = 0.99: HB2 ASN 96 + QD1 LEU 95 OK 83 83 100 100 4.4-6.3 1.8/9069=90, 3.9/7129=85...(14) HB3 PHE 43 + HG LEU 42 OK 82 83 100 99 4.5-5.5 3.8/6328=79, ~8157=61...(6) HB3 TYR 119 + HG LEU 42 OK 69 86 80 100 5.0-7.8 8148/2.1=99, ~8149=83...(18) HG3 GLN 111 - QD1 LEU 95 far 4 83 5 - 5.9-10.0 HE3 LYS 76 - QD1 LEU 95 far 0 100 0 - 7.1-11.4 HB2 ASP 41 - HG LEU 42 far 0 97 0 - 7.2-8.2 HE2 LYS 76 - QD1 LEU 95 far 0 99 0 - 7.4-10.3 HB3 ASP 40 - HG LEU 42 far 0 95 0 - 7.8-8.8 HB2 PHE 38 - HG LEU 42 far 0 99 0 - 7.9-9.3 HE2 LYS 114 - HG LEU 42 far 0 99 0 - 9.6-12.3 HE2 LYS 114 - QD1 LEU 95 far 0 100 0 - 9.8-15.7 HB2 ASN 54 - HG LEU 42 far 0 80 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 9071 from aliabs.peaks (2.42, 0.83, 26.88 ppm; 4.34 A): 3 out of 10 assignments used, quality = 1.00: QE MET 46 + HG LEU 42 OK 98 98 100 99 3.7-5.0 10701/2.1=83...(11) HB ILE 91 + QD1 LEU 95 OK 78 97 100 80 3.3-5.0 8968/9074=22...(16) HG2 MET 46 + HG LEU 42 OK 48 88 55 99 2.6-5.6 ~8151=51, ~10620=43...(17) HG3 MET 59 - QD1 LEU 95 poor 18 92 20 - 3.9-7.0 HG2 MET 68 - QD1 LEU 95 poor 18 92 20 - 4.1-6.1 HG2 MET 59 - QD1 LEU 95 poor 15 87 50 36 3.6-6.3 9024/9074=10, 9128/941=7...(9) HG3 GLN 25 - QD1 LEU 95 far 0 92 0 - 6.1-10.5 HG3 GLN 47 - HG LEU 42 far 0 96 0 - 7.4-10.5 HG2 GLN 47 - HG LEU 42 far 0 96 0 - 7.5-10.7 HB3 PRO 118 - HG LEU 42 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 9072 from aliabs.peaks (1.93, 0.83, 26.88 ppm; 3.78 A): 1 out of 11 assignments used, quality = 0.36: QE MET 68 + QD1 LEU 95 OK 36 92 40 99 3.2-5.4 ~8427=32, ~8427=32...(23) HB3 LEU 69 - QD1 LEU 95 poor 14 71 20 - 4.1-6.0 HB2 MET 59 - QD1 LEU 95 far 9 87 10 - 3.7-7.0 HB3 PRO 98 - QD1 LEU 95 far 0 81 0 - 7.0-10.4 HB ILE 101 - QD1 LEU 95 far 0 68 0 - 7.7-9.3 HB2 PRO 118 - HG LEU 42 far 0 99 0 - 7.8-10.4 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.2-9.7 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 9.1-11.0 HB3 GLU 122 - HG LEU 42 far 0 76 0 - 9.2-10.7 HG13 ILE 83 - QD1 LEU 95 far 0 100 0 - 9.2-11.3 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 9.3-10.4 Violated in 19 structures by 0.99 A. Peak 9073 from aliabs.peaks (1.39, 0.83, 26.88 ppm; 4.02 A): 1 out of 11 assignments used, quality = 0.78: HB2 LEU 69 + QD1 LEU 95 OK 78 98 80 99 3.1-6.3 3.0/9066=60, 8469/2.1=41...(25) HG LEU 116 - HG LEU 42 far 14 95 15 - 4.3-6.7 HB3 LEU 39 - HG LEU 42 far 0 88 0 - 5.5-7.4 HG3 LYS 93 - QD1 LEU 95 far 0 78 0 - 6.4-8.8 HG LEU 116 - QD1 LEU 95 far 0 97 0 - 7.3-10.6 HG2 ARG 49 - HG LEU 42 far 0 99 0 - 7.7-9.2 HB VAL 82 - QD1 LEU 95 far 0 100 0 - 8.0-10.2 HB3 ARG 49 - HG LEU 42 far 0 61 0 - 8.5-11.1 HB2 ARG 109 - QD1 LEU 95 far 0 100 0 - 8.8-11.2 HB2 ARG 35 - QD1 LEU 95 far 0 95 0 - 9.1-12.5 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 9.3-10.6 Violated in 10 structures by 0.44 A. Peak 9074 from aliabs.peaks (1.16, 0.83, 26.88 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.98: QG2 THR 92 + QD1 LEU 95 OK 90 100 95 95 3.2-4.2 10082/2.1=47...(25) QD1 LEU 69 + QD1 LEU 95 OK 75 81 100 93 1.7-2.8 3.2/9073=32...(27) HG LEU 64 - QD1 LEU 95 far 0 98 0 - 4.0-6.5 HB2 LEU 72 - QD1 LEU 95 far 0 76 0 - 4.3-7.1 QB ALA 105 - QD1 LEU 95 far 0 68 0 - 6.5-8.3 HG2 LYS 76 - QD1 LEU 95 far 0 99 0 - 7.3-10.9 HG12 ILE 56 - HG LEU 42 far 0 61 0 - 7.8-11.6 HG12 ILE 56 - QD1 LEU 95 far 0 63 0 - 8.9-12.3 QG2 THR 18 - QD1 LEU 95 far 0 71 0 - 9.2-19.0 HG LEU 64 - HG LEU 42 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 9075 from aliabs.peaks (3.69, 0.80, 22.82 ppm; 4.01 A): 5 out of 14 assignments used, quality = 0.96: HA THR 92 + QD2 LEU 95 OK 76 76 100 100 2.7-4.8 9067/2.1=74...(30) HA ILE 83 + QD1 LEU 79 OK 40 91 45 98 4.5-5.7 8824/9941=44...(18) HB THR 74 + QG2 THR 74 OK 36 36 100 100 2.1-2.1 2.1=100 HA ILE 91 + QD2 LEU 72 OK 34 34 100 99 3.2-3.7 11545/3.9=31...(24) HA ILE 91 + QD2 LEU 95 OK 31 71 55 79 3.4-6.4 7082/9035=24...(20) HA THR 92 - QD2 LEU 72 far 0 37 0 - 5.3-6.7 HA ILE 136 - QD1 LEU 79 far 0 78 0 - 6.2-7.2 HB THR 74 - QD1 LEU 79 far 0 61 0 - 7.7-9.1 HA ILE 91 - QD1 LEU 79 far 0 67 0 - 7.8-10.7 HB THR 74 - QD2 LEU 72 far 0 31 0 - 7.8-8.5 HA THR 107 - QD1 LEU 79 far 0 69 0 - 8.1-10.2 HA ILE 91 - QG2 THR 74 far 0 40 0 - 8.2-8.6 HA THR 92 - QD1 LEU 79 far 0 72 0 - 9.1-12.4 HA THR 107 - QD2 LEU 95 far 0 73 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 9078 from aliabs.peaks (0.86, 3.12, 36.78 ppm; 6.42 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 97 + HB3 ASN 96 OK 96 96 100 100 3.0-6.8 7159/3187=95, 9126=90...(13) QD1 LEU 64 + HB3 ASN 96 OK 26 100 60 43 5.8-8.6 10138/3181=14...(7) QG2 ILE 56 - HB3 ASN 96 far 0 65 0 - 8.4-13.5 QG2 ILE 101 - HB3 ASN 96 far 0 60 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 9082 from aliabs.peaks (1.65, 4.38, 53.63 ppm; 6.80 A): 2 out of 10 assignments used, quality = 0.98: HB2 LEU 95 + HA ASN 96 OK 95 95 100 100 4.5-5.9 4.6/7130=100...(29) HD3 LYS 93 + HA ASN 96 OK 62 96 70 92 3.1-9.0 4.9/9085=92, 3078/4.4=2 HB2 MET 68 - HA ASP 30 poor 11 43 25 - 6.6-10.5 HB2 LEU 95 - HA ASP 30 far 5 51 10 - 6.9-11.8 HB2 MET 68 - HA ASN 96 far 4 85 5 - 7.1-8.9 HB VAL 71 - HA ASP 30 far 0 51 0 - 8.1-12.3 HG3 LYS 34 - HA ASP 30 far 0 36 0 - 8.7-11.9 HG2 ARG 89 - HA ASN 96 far 0 95 0 - 9.1-14.4 HB3 LEU 26 - HA ASP 30 far 0 57 0 - 9.5-11.2 HB3 LEU 64 - HA ASN 96 far 0 73 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 9083 from aliabs.peaks (0.79, 4.38, 53.63 ppm; 5.61 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 95 + HA ASN 96 OK 100 100 100 100 5.0-6.3 7128/7130=98...(18) QD2 LEU 95 - HA ASP 30 far 3 58 5 - 6.4-9.7 QD1 LEU 72 - HA ASN 96 far 0 73 0 - 6.7-9.7 QD2 LEU 72 - HA ASP 30 far 0 58 0 - 6.9-10.8 QD2 LEU 72 - HA ASN 96 far 0 100 0 - 7.1-8.6 QD1 LEU 108 - HA ASN 96 far 0 60 0 - 7.3-9.4 QD1 LEU 72 - HA ASP 30 far 0 36 0 - 8.6-13.0 Violated in 14 structures by 0.26 A. Peak 9084 from aliabs.peaks (0.88, 4.38, 53.63 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.97: QD1 LEU 97 + HA ASN 96 OK 85 85 100 100 3.1-6.8 4.8/7150=98, ~9126=78...(18) QD2 LEU 97 + HA ASN 96 OK 71 71 100 100 3.9-5.6 5.0/7150=97, ~10133=74...(17) QD1 ILE 101 + HA ASN 96 OK 32 87 55 67 6.5-9.1 10171/7150=63, 3222/11427=8 QD1 LEU 64 - HA ASN 96 poor 14 99 35 39 7.1-9.0 9078/3182=16...(5) QG2 ILE 101 - HA ASN 96 far 0 90 0 - 8.8-10.6 QD1 LEU 64 - HA ASP 30 far 0 56 0 - 9.3-11.1 QD2 LEU 97 - HA ASP 30 far 0 34 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 9085 from aliabs.peaks (4.24, 4.38, 53.63 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.63: HA LYS 93 + HA ASN 96 OK 63 89 75 95 2.9-5.4 11692/7130=65, 11040=64...(7) HB THR 92 - HA ASN 96 far 0 97 0 - 5.1-6.8 HB THR 99 - HA ASN 96 far 0 63 0 - 6.8-9.4 Violated in 9 structures by 0.36 A. Peak 9106 from aliabs.peaks (4.25, 1.26, 41.43 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: HB THR 92 + HB3 LEU 97 OK 100 100 100 100 1.5-4.8 2.1/10105=96...(36) HA LYS 93 + HB3 LEU 97 OK 60 68 95 92 3.6-7.6 4.8/10946=44...(9) HB THR 99 - HB3 LEU 97 far 13 85 15 - 4.5-7.8 HA LEU 95 - HB3 LEU 97 far 0 68 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 9108 from aliabs.peaks (3.42, 1.26, 41.43 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 3.4-4.4 4.8=100 HB3 TYR 112 - HB3 LEU 97 far 0 93 0 - 9.2-15.1 Violated in 0 structures by 0.00 A. Peak 9109 from aliabs.peaks (4.24, 1.60, 41.43 ppm; 4.73 A): 1 out of 7 assignments used, quality = 0.97: HB THR 92 + HB2 LEU 97 OK 97 97 100 100 2.1-4.8 2.1/10128=92...(38) HA ILE 101 - HB2 LEU 97 far 10 65 15 - 5.2-8.9 HB THR 99 - HB2 LEU 97 far 9 63 15 - 4.5-7.9 HA LYS 93 - HB2 LEU 97 far 9 89 10 - 5.1-7.7 HA THR 102 - HB2 LEU 97 far 0 71 0 - 8.1-12.3 HB THR 102 - HB2 LEU 97 far 0 99 0 - 8.9-12.6 HA ALA 135 - HB2 LEU 79 far 0 51 0 - 9.8-11.3 Violated in 1 structures by 0.00 A. Peak 9110 from aliabs.peaks (3.89, 1.60, 41.43 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 98 + HB2 LEU 97 OK 100 100 100 100 3.1-4.4 4.8=100 HA LEU 72 - HB2 LEU 79 far 0 41 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 9111 from aliabs.peaks (3.42, 1.60, 41.43 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.7-3.2 4.8=100 HB3 TYR 112 + HB2 LEU 79 OK 45 64 70 100 4.8-7.4 8727/3.1=76, ~8717=57...(18) HA THR 74 - HB2 LEU 79 poor 14 66 80 27 5.6-6.4 3.2/2371=9, 9493/2370=9...(5) HB3 TYR 112 - HB2 LEU 97 far 0 93 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 9112 from aliabs.peaks (6.85, 0.85, 22.49 ppm; 4.68 A): 0 out of 6 assignments used, quality = 0.00: QD PHE 67 - QD1 LEU 64 far 0 61 0 - 6.6-7.3 HZ2 TRP 88 - QD1 LEU 64 far 0 61 0 - 8.0-8.9 HZ PHE 23 - QD1 LEU 64 far 0 46 0 - 8.2-15.3 QD PHE 67 - QD2 LEU 97 far 0 96 0 - 8.6-13.5 HD2 HIS 14 - QD2 LEU 97 far 0 71 0 - 9.2-14.2 HZ PHE 23 - QD2 LEU 97 far 0 78 0 - 9.6-16.2 Violated in 20 structures by 1.71 A. Peak 9113 from aliabs.peaks (4.25, 0.89, 26.03 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: HB THR 92 + QD1 LEU 97 OK 100 100 100 100 1.8-3.8 2.1/9027=83, 9122/2.1=62...(38) HA LYS 93 - QD1 LEU 97 far 6 63 10 - 3.1-7.1 HA LEU 95 - QD1 LEU 97 far 4 73 5 - 4.4-7.9 HB THR 99 - QD1 LEU 97 far 0 89 0 - 4.5-8.3 HB THR 102 - QD1 LEU 97 far 0 87 0 - 7.0-10.6 Violated in 10 structures by 0.06 A. Peak 9115 from aliabs.peaks (3.89, 0.89, 26.03 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 98 + QD1 LEU 97 OK 100 100 100 100 4.5-5.1 9123/2.1=94, 4.6=89...(20) HA MET 68 - QD1 LEU 97 far 0 57 0 - 7.7-10.5 HA LEU 72 - QD1 LEU 97 far 0 73 0 - 9.1-11.6 Violated in 20 structures by 0.29 A. Peak 9116 from aliabs.peaks (3.66, 0.89, 26.03 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 1.8-4.4 3006/9027=68...(40) HA2 GLY 94 - QD1 LEU 97 far 0 96 0 - 6.3-9.8 HD3 PRO 12 - QD1 LEU 97 far 0 73 0 - 9.9-21.1 Violated in 4 structures by 0.07 A. Peak 9117 from aliabs.peaks (3.43, 0.89, 26.03 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 98 + QD1 LEU 97 OK 98 98 100 100 3.1-4.4 9133/2.1=91, 4.6=86...(24) HB3 TYR 112 - QD1 LEU 97 far 0 76 0 - 6.5-11.1 Violated in 1 structures by 0.00 A. Peak 9122 from aliabs.peaks (4.22, 0.85, 22.49 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.24: HA LYS 93 + QD2 LEU 97 OK 24 99 25 97 4.4-6.4 10105/10137=48...(13) HA ILE 101 - QD2 LEU 97 far 5 100 5 - 5.2-8.9 HA PHE 67 - QD1 LEU 64 far 0 60 0 - 5.9-6.7 HA THR 102 - QD2 LEU 97 far 0 100 0 - 6.1-11.6 HA TRP 88 - QD1 LEU 64 far 0 34 0 - 7.3-8.7 HA TRP 88 - QD2 LEU 97 far 0 60 0 - 7.5-9.6 HA LYS 93 - QD1 LEU 64 far 0 65 0 - 7.8-9.7 HB THR 102 - QD2 LEU 97 far 0 89 0 - 8.1-11.1 HA ILE 101 - QD1 LEU 64 far 0 67 0 - 9.6-11.7 HA PHE 67 - QD2 LEU 97 far 0 95 0 - 9.8-14.5 Violated in 18 structures by 1.02 A. Peak 9123 from aliabs.peaks (3.90, 0.85, 22.49 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.1-4.1 9137=97, 1.8/9125=81...(18) HA TYR 112 - QD1 LEU 64 far 2 34 5 - 4.4-5.7 HD3 PRO 98 - QD1 LEU 64 far 0 67 0 - 5.8-9.4 HA TYR 112 - QD2 LEU 97 far 0 60 0 - 8.9-11.8 Violated in 2 structures by 0.03 A. Peak 9124 from aliabs.peaks (3.66, 0.85, 22.49 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.99: HA THR 92 + QD2 LEU 97 OK 99 99 100 100 3.5-5.4 9116/2.1=94, 3.0/9122=81...(44) HA THR 92 - QD1 LEU 64 poor 18 66 75 35 4.3-5.8 9116/3228=15, 9067/941=7...(5) HA2 GLY 94 - QD2 LEU 97 far 0 99 0 - 7.1-9.3 HD3 PRO 12 - QD2 LEU 97 far 0 87 0 - 7.6-21.4 HA2 GLY 94 - QD1 LEU 64 far 0 66 0 - 7.9-10.1 Violated in 2 structures by 0.05 A. Peak 9125 from aliabs.peaks (3.42, 0.85, 22.49 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 2.3-3.3 9133=94, 1.8/9123=84...(17) HB3 TYR 112 - QD1 LEU 64 far 3 64 5 - 4.5-7.6 HD2 PRO 98 - QD1 LEU 64 far 0 67 0 - 5.0-8.9 HB3 TYR 112 - QD2 LEU 97 far 0 98 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 9126 from aliabs.peaks (3.10, 0.85, 22.49 ppm; 5.08 A): 1 out of 11 assignments used, quality = 0.79: HB3 ASN 96 + QD2 LEU 97 OK 79 89 90 99 3.0-6.8 7152/7159=75...(12) HB3 ASN 96 - QD1 LEU 64 far 5 54 10 - 5.8-8.6 HA ALA 105 - QD2 LEU 97 far 5 100 5 - 5.9-8.9 HB3 TRP 88 - QD2 LEU 97 far 0 65 0 - 7.1-10.3 HA ALA 105 - QD1 LEU 64 far 0 67 0 - 7.2-8.4 HB3 TRP 88 - QD1 LEU 64 far 0 37 0 - 7.7-10.2 HB3 ASP 30 - QD1 LEU 64 far 0 34 0 - 8.3-11.0 HB3 PHE 106 - QD2 LEU 97 far 0 76 0 - 8.6-12.5 HD2 ARG 109 - QD1 LEU 64 far 0 60 0 - 9.4-11.5 HB3 PHE 106 - QD1 LEU 64 far 0 44 0 - 9.6-11.7 HB3 ASP 30 - QD2 LEU 97 far 0 60 0 - 9.7-14.7 Violated in 3 structures by 0.21 A. Peak 9127 from aliabs.peaks (2.37, 0.85, 22.49 ppm; 4.48 A): 2 out of 7 assignments used, quality = 0.66: HG2 MET 59 + QD2 LEU 97 OK 57 57 100 100 1.8-5.1 3.0/11016=70...(28) HG2 MET 59 + QD1 LEU 64 OK 20 32 65 99 3.6-6.5 ~11013=44, ~10409=38...(25) HB2 PRO 98 - QD2 LEU 97 far 12 81 15 - 3.9-6.0 HG2 GLN 25 - QD2 LEU 97 far 0 100 0 - 6.0-11.9 HG2 GLN 25 - QD1 LEU 64 far 0 67 0 - 6.3-8.7 HB2 PRO 98 - QD1 LEU 64 far 0 48 0 - 8.4-11.9 HG3 MET 11 - QD2 LEU 97 far 0 100 0 - 9.4-20.4 Violated in 0 structures by 0.00 A. Peak 9128 from aliabs.peaks (2.38, 0.89, 26.03 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.98: HG2 MET 59 + QD1 LEU 97 OK 89 93 95 100 1.8-5.0 3.4/9129=65...(41) HG3 MET 59 + QD1 LEU 97 OK 84 89 95 100 2.0-6.0 3.4/9129=65...(39) HB ILE 91 - QD1 LEU 97 far 12 78 15 - 4.7-6.4 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 6.9-11.6 HG2 GLN 25 - QD1 LEU 97 far 0 96 0 - 7.5-11.4 Violated in 1 structures by 0.03 A. Peak 9129 from aliabs.peaks (1.99, 0.89, 26.03 ppm; 3.51 A): 1 out of 8 assignments used, quality = 0.79: QE MET 59 + QD1 LEU 97 OK 79 85 95 98 1.7-5.2 10083/9027=53...(31) HB2 GLN 111 - QD1 LEU 97 far 0 100 0 - 5.9-10.7 HB VAL 63 - QD1 LEU 97 far 0 92 0 - 7.2-11.9 HB2 GLU 90 - QD1 LEU 97 far 0 63 0 - 8.1-10.2 HB3 GLU 90 - QD1 LEU 97 far 0 92 0 - 8.1-10.6 QE MET 11 - QD1 LEU 97 far 0 99 0 - 8.2-15.2 HB ILE 56 - QD1 LEU 97 far 0 100 0 - 8.7-13.3 QE MET 113 - QD1 LEU 97 far 0 92 0 - 9.0-13.3 Violated in 2 structures by 0.09 A. Peak 9130 from aliabs.peaks (1.16, 0.89, 26.03 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 97 OK 100 100 100 100 1.7-3.2 9027=94, 2.1/9113=46...(45) QD1 LEU 69 - QD1 LEU 97 poor 14 85 50 33 2.8-5.8 2997/9116=12, 9893/2.1=7...(9) HG LEU 64 - QD1 LEU 97 far 0 97 0 - 4.3-9.0 QB ALA 105 - QD1 LEU 97 far 0 63 0 - 5.0-7.1 HB2 LEU 72 - QD1 LEU 97 far 0 81 0 - 7.3-9.7 HG12 ILE 56 - QD1 LEU 97 far 0 68 0 - 8.9-14.8 QG2 THR 18 - QD1 LEU 97 far 0 76 0 - 9.8-16.9 HG2 LYS 76 - QD1 LEU 97 far 0 100 0 - 9.8-13.0 Violated in 1 structures by 0.01 A. Peak 9131 from aliabs.peaks (1.64, 3.42, 50.11 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 64 - HD2 PRO 98 far 0 98 0 - 5.2-10.8 HB2 LEU 95 - HD2 PRO 98 far 0 63 0 - 6.3-9.4 HD3 LYS 93 - HD2 PRO 98 far 0 65 0 - 7.6-11.4 HB2 PRO 57 - HD2 PRO 98 far 0 83 0 - 8.0-13.3 Violated in 20 structures by 2.58 A. Peak 9132 from aliabs.peaks (1.24, 3.42, 50.11 ppm; 4.21 A): 2 out of 8 assignments used, quality = 0.94: HB3 LEU 97 + HD2 PRO 98 OK 81 81 100 100 3.4-4.4 1.8/9131=80, 3.1/9133=75...(28) HG12 ILE 101 + HD2 PRO 98 OK 68 97 70 100 2.2-6.0 2.1/9175=89, ~9173=59...(32) QG2 THR 107 - HD2 PRO 98 far 3 65 5 - 5.1-7.9 QG2 THR 99 - HD2 PRO 98 far 0 71 0 - 5.7-7.0 HG3 LYS 61 - HD2 PRO 98 far 0 85 0 - 6.4-9.6 HG2 LYS 61 - HD2 PRO 98 far 0 96 0 - 7.4-10.6 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 8.7-11.2 HG13 ILE 58 - HD2 PRO 98 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 9133 from aliabs.peaks (0.86, 3.42, 50.11 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 97 + HD2 PRO 98 OK 97 97 100 100 2.3-3.3 9125=93, 9137/1.8=71...(17) QD1 LEU 64 - HD2 PRO 98 far 0 99 0 - 5.0-8.9 QG2 ILE 56 - HD2 PRO 98 far 0 63 0 - 8.4-11.7 Violated in 1 structures by 0.00 A. Peak 9134 from aliabs.peaks (1.62, 3.89, 50.11 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.90: HB2 LEU 97 + HD3 PRO 98 OK 90 90 100 100 3.1-4.4 9131/1.8=78, 3.1/9137=78...(30) HB3 LEU 64 - HD3 PRO 98 far 0 99 0 - 6.0-11.9 HD3 LYS 61 - HD3 PRO 98 far 0 68 0 - 6.2-10.3 HD2 LYS 61 - HD3 PRO 98 far 0 71 0 - 6.5-10.2 HG LEU 108 - HD3 PRO 98 far 0 93 0 - 6.5-10.4 Violated in 3 structures by 0.01 A. Peak 9135 from aliabs.peaks (1.49, 3.89, 50.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 3.4-6.3 10137/1.8=100...(32) HG3 PRO 57 - HD3 PRO 98 far 0 65 0 - 8.3-14.3 Violated in 0 structures by 0.00 A. Peak 9136 from aliabs.peaks (1.25, 3.89, 50.11 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.99: HB3 LEU 97 + HD3 PRO 98 OK 97 97 100 100 4.3-5.1 9107=95, 9108/1.8=81...(27) HG12 ILE 101 + HD3 PRO 98 OK 47 78 60 100 3.9-6.5 2.1/9173=90, ~9175=67...(31) HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.0-9.0 QG2 THR 99 - HD3 PRO 98 far 0 93 0 - 6.1-7.0 HG2 LYS 61 - HD3 PRO 98 far 0 100 0 - 6.9-10.3 HG12 ILE 58 - HD3 PRO 98 far 0 95 0 - 9.3-14.1 HG13 ILE 58 - HD3 PRO 98 far 0 99 0 - 9.5-13.8 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 9.7-12.3 Violated in 10 structures by 0.08 A. Peak 9137 from aliabs.peaks (0.88, 3.89, 50.11 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.97: QD1 ILE 101 + HD3 PRO 98 OK 90 90 100 100 2.7-4.0 9173=72, 9175/1.8=61...(41) QD2 LEU 97 + HD3 PRO 98 OK 65 65 100 100 3.1-4.1 9133/1.8=57, 9123=52...(18) QD1 LEU 97 - HD3 PRO 98 far 0 89 0 - 4.5-5.1 QG2 ILE 101 - HD3 PRO 98 far 0 93 0 - 5.2-7.4 QD1 LEU 64 - HD3 PRO 98 far 0 97 0 - 5.8-9.4 QG2 ILE 56 - HD3 PRO 98 far 0 96 0 - 8.5-12.4 Violated in 1 structures by 0.01 A. Peak 9138 from aliabs.peaks (1.51, 3.42, 50.11 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.81: HG13 ILE 101 + HD2 PRO 98 OK 81 81 100 100 1.7-5.3 2.1/9175=97, ~9173=78...(31) HG2 LYS 93 - HD2 PRO 98 far 0 65 0 - 8.1-11.6 HG3 PRO 57 - HD2 PRO 98 far 0 99 0 - 8.8-13.6 Violated in 1 structures by 0.01 A. Peak 9139 from aliabs.peaks (1.27, 4.55, 62.62 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 99 + HA PRO 98 OK 100 100 100 100 3.6-4.2 9156=100, 3300/7162=82...(10) HB3 LEU 97 + HA PRO 98 OK 36 99 40 92 5.3-6.1 9108/3.6=61, 9107/3.6=57...(5) QB ALA 104 - HA PRO 98 poor 14 71 20 - 4.7-7.6 HG2 LYS 61 - HA PRO 98 far 0 92 0 - 5.6-13.0 HG3 LYS 61 - HA PRO 98 far 0 99 0 - 6.4-12.0 Violated in 0 structures by 0.00 A. Peak 9140 from aliabs.peaks (0.88, 4.55, 62.62 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.97: QD1 ILE 101 + HA PRO 98 OK 97 97 100 100 3.5-5.2 8304/2.3=85, 9175/3.6=80...(23) QD1 LEU 97 - HA PRO 98 far 14 97 15 - 4.8-6.4 QG2 ILE 101 - HA PRO 98 far 5 99 5 - 5.6-7.7 QD1 LEU 64 - HA PRO 98 far 0 90 0 - 8.3-11.5 Violated in 7 structures by 0.07 A. Peak 9141 from aliabs.peaks (1.49, 2.35, 32.00 ppm; 6.26 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 101 + HB2 PRO 98 OK 100 100 100 100 1.9-5.6 2.1/8304=100, 10136=100...(36) Violated in 0 structures by 0.00 A. Peak 9142 from aliabs.peaks (0.87, 2.04, 27.30 ppm; 3.45 A): 3 out of 12 assignments used, quality = 0.97: QD1 ILE 101 + HG2 PRO 98 OK 81 81 100 100 1.8-3.4 8304/2.3=57...(48) QD1 ILE 101 + HG3 PRO 98 OK 64 64 100 100 1.9-3.7 8304/2.3=57, 9175/2.3=48...(47) QG2 ILE 101 + HG2 PRO 98 OK 59 85 70 100 2.7-5.6 10535=71, 2.1/10534=37...(50) QG2 ILE 101 - HG3 PRO 98 poor 14 68 20 - 3.4-6.3 QD2 LEU 97 - HG2 PRO 98 far 12 78 15 - 3.9-5.1 QD2 LEU 97 - HG3 PRO 98 far 6 62 10 - 2.9-5.2 QD1 LEU 97 - HG2 PRO 98 far 4 78 5 - 3.9-6.4 QD1 LEU 97 - HG3 PRO 98 far 0 62 0 - 4.8-6.0 QD1 LEU 64 - HG2 PRO 98 far 0 100 0 - 6.6-10.8 QD1 LEU 64 - HG3 PRO 98 far 0 86 0 - 6.8-10.9 QG2 ILE 56 - HG3 PRO 98 far 0 71 0 - 8.2-13.6 QG2 ILE 56 - HG2 PRO 98 far 0 89 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 9143 from aliabs.peaks (1.25, 2.04, 27.30 ppm; 4.25 A): 2 out of 16 assignments used, quality = 0.92: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 1.9-4.2 3.2/10535=71, ~9175=55...(43) HG12 ILE 101 + HG3 PRO 98 OK 62 62 100 100 2.7-5.1 ~9175=55, ~9173=53...(43) QG2 THR 99 - HG2 PRO 98 far 14 93 15 - 5.0-7.0 HG3 LYS 61 - HG3 PRO 98 far 13 83 15 - 4.7-9.0 HB3 LEU 97 - HG2 PRO 98 far 5 97 5 - 5.1-6.2 QG2 THR 99 - HG3 PRO 98 far 4 76 5 - 4.9-6.8 HB3 LEU 97 - HG3 PRO 98 far 0 82 0 - 5.2-6.9 HG3 LYS 61 - HG2 PRO 98 far 0 99 0 - 5.5-9.2 HG2 LYS 61 - HG3 PRO 98 far 0 87 0 - 5.9-9.3 HG2 LYS 61 - HG2 PRO 98 far 0 100 0 - 6.5-10.6 QG2 THR 102 - HG2 PRO 98 far 0 92 0 - 7.9-9.9 QG2 THR 102 - HG3 PRO 98 far 0 75 0 - 8.2-11.1 HG13 ILE 58 - HG3 PRO 98 far 0 84 0 - 9.2-14.5 HG12 ILE 58 - HG2 PRO 98 far 0 95 0 - 9.4-14.7 HG12 ILE 58 - HG3 PRO 98 far 0 78 0 - 9.4-14.9 HG13 ILE 58 - HG2 PRO 98 far 0 99 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 9144 from aliabs.peaks (1.32, 2.04, 27.30 ppm; 3.93 A): 3 out of 4 assignments used, quality = 0.98: QB ALA 60 + HG2 PRO 98 OK 92 92 100 100 1.8-3.9 9145/2.3=71, 9146/2.3=56...(18) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.9-4.3 9145/2.3=71, 8327/1.8=57...(17) QB ALA 104 + HG2 PRO 98 OK 28 60 55 86 3.4-6.6 10181/10535=64...(8) QB ALA 104 - HG3 PRO 98 far 2 46 5 - 3.2-7.2 Violated in 0 structures by 0.00 A. Peak 9145 from aliabs.peaks (1.31, 3.42, 50.11 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.82: QB ALA 60 + HD2 PRO 98 OK 68 68 100 100 1.8-3.8 10177/9175=74...(16) QB ALA 104 + HD2 PRO 98 OK 44 87 60 84 3.1-5.8 9197/9031=43...(6) Violated in 0 structures by 0.00 A. Peak 9146 from aliabs.peaks (1.31, 3.89, 50.11 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.68: QB ALA 60 + HD3 PRO 98 OK 68 68 100 100 1.8-4.0 9145/1.8=83...(15) QB ALA 104 - HD3 PRO 98 far 4 87 5 - 4.6-6.9 Violated in 0 structures by 0.00 A. Peak 9147 from aliabs.peaks (4.76, 2.35, 32.00 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9148 from aliabs.peaks (0.90, 4.11, 62.82 ppm; 4.49 A): 3 out of 5 assignments used, quality = 0.77: QD1 ILE 101 + HA THR 99 OK 58 98 65 92 2.9-6.2 3360/10152=48...(9) QG2 ILE 101 + HA THR 99 OK 31 97 40 81 4.9-6.4 4.0/10152=49...(7) QD1 LEU 97 + HA THR 99 OK 21 99 30 72 4.2-6.6 9027/10120=64...(4) HB2 LEU 108 - HA THR 99 far 0 68 0 - 7.5-14.3 HB2 LEU 64 - HA THR 99 far 0 90 0 - 8.9-14.3 Violated in 5 structures by 0.09 A. Peak 9151 from aliabs.peaks (2.35, 1.27, 21.65 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 98 + QG2 THR 99 OK 100 100 100 100 4.5-5.2 2.3/9156=96...(15) Violated in 10 structures by 0.10 A. Peak 9152 from aliabs.peaks (1.90, 1.27, 21.65 ppm; 3.80 A): 0 out of 9 assignments used, quality = 0.00: HB3 LYS 93 - QG2 THR 99 far 14 95 15 - 3.9-10.4 HB3 ARG 89 - QG2 THR 99 far 10 100 10 - 3.7-11.2 HB2 ARG 89 - QG2 THR 99 far 0 60 0 - 5.1-12.0 HB ILE 101 - QG2 THR 99 far 0 100 0 - 5.4-6.9 HG3 PRO 12 - QG2 THR 99 far 0 85 0 - 8.4-27.8 HB2 LYS 86 - QG2 THR 99 far 0 87 0 - 8.8-16.3 HB2 MET 59 - QG2 THR 99 far 0 99 0 - 9.0-12.6 HB2 GLN 62 - QG2 THR 99 far 0 99 0 - 9.4-13.8 QE MET 68 - QG2 THR 99 far 0 97 0 - 9.9-13.1 Violated in 18 structures by 1.21 A. Peak 9153 from aliabs.peaks (2.00, 1.27, 21.65 ppm; 3.65 A): 0 out of 4 assignments used, quality = 0.00: QE MET 59 - QG2 THR 99 far 0 100 0 - 6.4-9.9 HB3 GLU 90 - QG2 THR 99 far 0 100 0 - 7.4-14.4 HB2 GLU 90 - QG2 THR 99 far 0 95 0 - 7.7-14.6 QE MET 11 - QG2 THR 99 far 0 98 0 - 8.1-22.2 Violated in 20 structures by 3.53 A. Peak 9154 from aliabs.peaks (1.67, 1.27, 21.65 ppm; 3.51 A): 0 out of 4 assignments used, quality = 0.00: HG2 ARG 89 - QG2 THR 99 poor 19 100 30 64 3.9-12.7 2852/8949=29...(9) HD3 LYS 93 - QG2 THR 99 poor 8 99 25 31 2.4-8.4 3078/10154=17...(4) HG LEU 97 - QG2 THR 99 far 0 95 0 - 6.3-9.5 HB2 LEU 95 - QG2 THR 99 far 0 100 0 - 7.6-12.3 Violated in 17 structures by 1.60 A. Peak 9155 from aliabs.peaks (0.88, 1.27, 21.65 ppm; 2.93 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 101 - QG2 THR 99 far 0 95 0 - 4.4-6.6 QD1 LEU 97 - QG2 THR 99 far 0 93 0 - 5.4-7.8 QG2 ILE 101 - QG2 THR 99 far 0 97 0 - 5.9-7.3 QD1 LEU 64 - QG2 THR 99 far 0 95 0 - 8.8-12.7 Violated in 20 structures by 1.98 A. Peak 9156 from aliabs.peaks (4.55, 1.27, 21.65 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 98 + QG2 THR 99 OK 99 100 100 99 3.6-4.2 7162/3300=67...(10) HA LEU 97 - QG2 THR 99 far 0 95 0 - 6.2-7.6 HA MET 59 - QG2 THR 99 far 0 87 0 - 8.8-12.4 Violated in 8 structures by 0.09 A. Peak 9158 from aliabs.peaks (4.53, 4.11, 62.82 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.87: HA PRO 98 + HA THR 99 OK 87 92 95 100 4.4-5.2 7162/3.0=78...(15) HA LEU 97 - HA THR 99 far 0 60 0 - 5.7-7.1 Violated in 20 structures by 0.26 A. Peak 9159 from aliabs.peaks (4.56, 4.27, 68.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: HA PRO 98 + HB THR 99 OK 96 96 100 100 4.3-4.7 3.6/3295=99, 9156/2.1=97...(14) HA LEU 97 + HB THR 99 OK 67 100 70 96 6.0-8.2 9033/10162=91...(4) HA MET 59 - HB THR 99 far 0 99 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 9161 from aliabs.peaks (1.25, 4.30, 57.98 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.87: QG2 THR 99 + HA SER 100 OK 87 95 100 93 3.2-4.0 10118/3308=58...(6) HG12 ILE 101 - HA SER 100 far 0 76 0 - 5.2-7.1 QG2 THR 102 - HA SER 100 far 0 93 0 - 5.7-7.6 HG3 LYS 61 - HA SER 100 far 0 99 0 - 7.4-14.2 HB3 LEU 97 - HA SER 100 far 0 98 0 - 7.4-10.6 HG2 LYS 61 - HA SER 100 far 0 100 0 - 8.9-15.3 Violated in 6 structures by 0.05 A. Peak 9162 from aliabs.peaks (0.89, 4.30, 57.98 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.54: QD1 ILE 101 + HA SER 100 OK 54 100 55 98 4.1-7.0 3360/7184=69...(16) QG2 ILE 101 - HA SER 100 far 5 100 5 - 5.3-6.1 QD1 LEU 97 - HA SER 100 far 0 100 0 - 6.8-9.9 Violated in 18 structures by 0.89 A. Peak 9164 from aliabs.peaks (1.25, 3.83, 62.85 ppm; 5.20 A): 2 out of 6 assignments used, quality = 0.97: QG2 THR 99 + HB2 SER 100 OK 95 95 100 100 2.9-4.3 9161/3307=95...(6) HG12 ILE 101 + HB2 SER 100 OK 45 76 60 99 4.2-8.1 2.1/9165=80, ~9162=54...(14) HG2 LYS 61 - HB2 SER 100 far 5 100 5 - 6.0-14.1 HG3 LYS 61 - HB2 SER 100 far 5 99 5 - 5.4-13.1 QG2 THR 102 - HB2 SER 100 far 0 93 0 - 7.5-9.1 HB3 LEU 97 - HB2 SER 100 far 0 98 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 9168 from aliabs.peaks (3.84, 1.90, 37.21 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 104 + HB ILE 101 OK 100 100 100 100 2.4-4.8 2.1/9199=99, 9169/2.1=99...(25) HB2 SER 100 + HB ILE 101 OK 48 96 50 99 5.4-7.1 4.5/7188=73, 9165/3.2=57...(14) Violated in 0 structures by 0.00 A. Peak 9169 from aliabs.peaks (3.84, 0.89, 17.24 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: HA ALA 104 + QG2 ILE 101 OK 100 100 100 100 1.9-3.3 2.1/10181=76, 10199=39...(28) HA GLN 133 - QG2 ILE 136 far 0 69 0 - 4.3-4.5 HA THR 110 - QG2 ILE 136 far 0 36 0 - 4.5-5.9 HA LEU 66 - QG2 ILE 56 far 0 99 0 - 4.9-7.2 HB2 SER 100 - QG2 ILE 101 far 0 95 0 - 5.9-7.2 HA LYS 36 - QG2 ILE 56 far 0 91 0 - 8.9-11.1 HA MET 68 - QG2 ILE 56 far 0 91 0 - 9.5-11.5 HA THR 110 - QG2 ILE 101 far 0 63 0 - 9.7-11.2 Violated in 1 structures by 0.00 A. Peak 9171 from aliabs.peaks (3.89, 1.49, 27.13 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.94: HD3 PRO 98 + HG13 ILE 101 OK 94 99 95 100 3.4-6.3 9173/2.1=99, 9135=88...(32) Violated in 1 structures by 0.05 A. Peak 9172 from aliabs.peaks (4.55, 0.89, 13.44 ppm; 3.67 A): 3 out of 4 assignments used, quality = 0.94: HA LEU 97 + QD1 ILE 101 OK 73 97 75 99 2.8-5.7 3.0/10178=61...(23) HA PRO 98 + QD1 ILE 101 OK 65 100 65 100 3.5-5.2 3.6/9175=53, 3.6/9173=50...(22) HA MET 59 + QD1 ILE 101 OK 38 92 45 92 3.0-7.3 10140/3.1=42...(19) HA ASP 13 - QD1 ILE 101 far 0 71 0 - 7.0-22.5 Violated in 6 structures by 0.06 A. Peak 9173 from aliabs.peaks (3.88, 0.89, 13.44 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.95: HD3 PRO 98 + QD1 ILE 101 OK 95 95 100 100 2.7-4.0 1.8/9175=83, 2.3/9180=47...(41) Violated in 5 structures by 0.04 A. Peak 9175 from aliabs.peaks (3.43, 0.89, 13.44 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 1.8-4.1 1.8/9173=76...(40) HB3 TYR 112 - QD1 ILE 101 far 0 78 0 - 9.4-14.3 Violated in 2 structures by 0.04 A. Peak 9179 from aliabs.peaks (4.00, 0.89, 13.44 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.61: HB THR 107 + QD1 ILE 101 OK 39 65 65 90 3.9-7.1 9203/10129=28...(22) HB3 SER 100 + QD1 ILE 101 OK 37 97 40 96 3.9-7.9 3308/9162=56...(12) HB2 SER 103 - QD1 ILE 101 far 0 97 0 - 5.8-8.6 HA VAL 63 - QD1 ILE 101 far 0 81 0 - 6.9-10.1 HA LEU 69 - QD1 ILE 101 far 0 99 0 - 9.5-13.1 Violated in 14 structures by 0.17 A. Peak 9180 from aliabs.peaks (2.03, 0.89, 13.44 ppm; 3.11 A): 3 out of 4 assignments used, quality = 0.97: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 1.8-3.4 2.3/9175=56, 2.3/9173=50...(48) HG3 PRO 98 + QD1 ILE 101 OK 57 57 100 100 1.9-3.7 2.3/9175=56, 2.3/9173=50...(49) QE MET 59 + QD1 ILE 101 OK 45 85 60 88 1.8-5.4 3.4/9181=23...(24) HB VAL 63 - QD1 ILE 101 far 0 76 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 9181 from aliabs.peaks (2.38, 0.89, 13.44 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.86: HG3 MET 59 + QD1 ILE 101 OK 70 81 90 96 1.9-6.4 8328/10177=23...(40) HG2 MET 59 + QD1 ILE 101 OK 54 87 65 96 1.8-7.5 9186/3.1=24...(39) HB ILE 91 - QD1 ILE 101 far 0 68 0 - 7.1-11.0 HG3 MET 11 - QD1 ILE 101 far 0 99 0 - 8.8-23.9 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 9.6-13.3 HG3 GLN 25 - QD1 ILE 101 far 0 81 0 - 9.7-14.0 Violated in 4 structures by 0.23 A. Peak 9183 from aliabs.peaks (2.05, 1.23, 27.13 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 1.9-4.2 10535/3.2=78, ~9175=62...(42) HG3 PRO 98 + HG12 ILE 101 OK 99 99 100 100 2.7-5.1 ~9175=62, ~9173=59...(43) HB3 GLN 62 - HG12 ILE 101 far 0 96 0 - 7.8-13.3 HB3 GLU 37 - HD3 LYS 123 far 0 65 0 - 7.9-13.9 HB2 GLU 37 - HD3 LYS 123 far 0 70 0 - 8.5-14.8 HB3 LYS 34 - HD3 LYS 123 far 0 80 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 9185 from aliabs.peaks (3.12, 0.89, 17.24 ppm; 5.24 A): 3 out of 14 assignments used, quality = 0.88: HD2 ARG 109 + QG2 ILE 136 OK 69 69 100 100 1.9-4.3 9338/9332=81, ~9668=65...(27) HA ALA 105 + QG2 ILE 101 OK 43 97 45 99 5.8-7.2 2.9/9217=73, 4.9/9169=71...(7) HB3 PHE 106 + QG2 ILE 101 OK 30 99 45 68 5.1-7.7 3438/9225=57...(5) HB3 PHE 106 - QG2 ILE 136 poor 16 66 25 - 4.7-8.0 HD2 ARG 145 - QG2 ILE 101 far 5 100 5 - 5.5-23.0 HD3 ARG 145 - QG2 ILE 101 far 5 100 5 - 6.1-22.4 HA VAL 80 - QG2 ILE 136 far 0 55 0 - 7.2-7.7 HA ALA 105 - QG2 ILE 136 far 0 64 0 - 8.0-10.5 HB3 ASN 96 - QG2 ILE 56 far 0 100 0 - 8.4-13.5 HB3 ASN 96 - QG2 ILE 101 far 0 100 0 - 8.5-12.5 HA LEU 79 - QG2 ILE 136 far 0 42 0 - 8.9-9.9 HD2 ARG 109 - QG2 ILE 101 far 0 100 0 - 9.4-12.7 HD2 ARG 145 - QG2 ILE 136 far 0 69 0 - 9.5-18.4 HD3 ARG 145 - QG2 ILE 136 far 0 69 0 - 9.6-18.1 Violated in 0 structures by 0.00 A. Peak 9186 from aliabs.peaks (2.37, 0.89, 17.24 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.71: HG2 MET 59 + QG2 ILE 101 OK 47 73 65 98 3.2-7.2 3.7/10140=49...(37) HG3 MET 59 + QG2 ILE 101 OK 45 65 70 98 1.9-6.1 3.7/10140=49...(37) HG2 GLN 25 - QG2 ILE 56 poor 8 100 30 26 3.1-7.0 ~8254=15, 1.8/10307=8 HB2 PRO 98 - QG2 ILE 101 far 7 65 10 - 4.6-6.9 HG3 GLN 25 - QG2 ILE 56 far 6 65 10 - 3.5-6.7 HG2 MET 59 - QG2 ILE 56 far 0 73 0 - 5.5-9.0 HG3 MET 59 - QG2 ILE 56 far 0 65 0 - 6.9-9.0 HG3 MET 11 - QG2 ILE 101 far 0 100 0 - 7.0-21.6 HG2 MET 46 - QG2 ILE 56 far 0 67 0 - 8.2-11.7 Violated in 8 structures by 0.35 A. Peak 9187 from aliabs.peaks (2.41, 4.21, 60.96 ppm; 6.12 A): 8 out of 14 assignments used, quality = 1.00: HG2 MET 46 + HA PHE 45 OK 92 93 100 99 5.2-6.6 ~8172=69, 1066/3.6=64...(11) HG3 GLN 47 + HA PHE 45 OK 91 92 100 99 4.2-6.5 4.9/6431=74...(15) HG2 GLN 47 + HA PHE 45 OK 71 92 80 97 4.2-7.4 4.9/6431=74, 4.9/6397=34...(10) QE MET 46 + HA PHE 43 OK 71 71 100 100 3.5-4.4 10683/4.8=68, 10486=63...(17) HG2 MET 46 + HA PHE 43 OK 69 69 100 100 2.2-4.2 3.3/10486=58, 3.0/971=51...(19) HG3 MET 59 + HA ILE 101 OK 58 97 60 100 4.7-9.3 9181/3361=52...(26) HG2 MET 59 + HA ILE 101 OK 28 93 30 100 5.6-10.8 ~9186=37, 9186/3.2=36...(26) HG3 GLN 47 + HA PHE 43 OK 24 68 55 65 4.7-7.7 8178/4.8=43, 4.9/6394=29...(4) HG2 GLN 47 - HA PHE 43 poor 19 68 50 56 4.7-7.9 9817/4.8=35, 4.9/6394=29 HG2 MET 11 - HA ILE 101 far 3 63 5 - 5.2-28.2 QE MET 46 - HA PHE 45 far 0 95 0 - 7.2-7.5 HB3 PRO 118 - HA PHE 45 far 0 99 0 - 7.9-10.0 HB3 PRO 118 - HA PHE 43 far 0 76 0 - 9.1-11.2 HG2 MET 11 - HA PHE 43 far 0 41 0 - 9.5-31.7 Violated in 0 structures by 0.00 A. Peak 9189 from aliabs.peaks (0.89, 4.21, 63.05 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + HA THR 102 OK 100 100 100 100 3.7-4.3 9191/3371=91...(15) QD1 ILE 101 + HA THR 102 OK 45 100 45 99 5.5-6.8 10172/3.0=57, ~10173=54...(14) QD1 LEU 97 - HA THR 102 far 0 100 0 - 6.6-10.5 Violated in 0 structures by 0.00 A. Peak 9190 from aliabs.peaks (0.88, 4.23, 69.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + HB THR 102 OK 97 97 100 100 3.0-4.8 9191/2.1=98, 9189/3.0=85...(11) QD1 ILE 101 + HB THR 102 OK 95 96 100 100 4.3-6.9 ~9191=84, ~9189=75...(10) QD1 LEU 97 - HB THR 102 far 14 95 15 - 7.0-10.6 Violated in 0 structures by 0.00 A. Peak 9191 from aliabs.peaks (0.88, 1.27, 22.25 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 101 + QG2 THR 102 OK 97 97 100 100 4.2-4.9 9190/2.1=98...(9) QD1 ILE 101 + QG2 THR 102 OK 96 96 100 100 5.4-7.0 ~9190=80, ~9189=73...(11) QD1 LEU 97 - QG2 THR 102 poor 6 95 25 24 7.2-10.1 10134/4.0=22 QG2 ILE 136 - QG2 THR 102 far 0 96 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 9194 from aliabs.peaks (1.15, 3.85, 54.97 ppm; 4.59 A): 3 out of 8 assignments used, quality = 1.00: QG2 THR 92 + HA ALA 104 OK 99 99 100 100 3.4-4.8 9197/2.1=95, 10084=82...(16) QB ALA 105 + HA ALA 104 OK 87 87 100 100 5.0-5.0 9222/2.1=78, 7229/3.6=76...(15) QD1 LEU 69 + HA MET 68 OK 31 33 95 98 5.1-5.9 6694/3.6=43, 9914/3.7=33...(17) QD1 LEU 69 - HA ALA 104 far 0 60 0 - 6.6-8.2 HG LEU 64 - HA MET 68 far 0 67 0 - 8.3-9.0 QG2 THR 92 - HA MET 68 far 0 65 0 - 8.8-9.5 HG2 LYS 76 - HA MET 68 far 0 56 0 - 9.2-10.9 HG LEU 64 - HA ALA 104 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 9195 from aliabs.peaks (0.88, 1.29, 18.45 ppm; 2.59 A): 3 out of 8 assignments used, quality = 0.94: QG2 ILE 101 + QB ALA 104 OK 84 90 95 98 1.8-3.6 10181=62, 2.1/9199=41...(20) QD1 ILE 101 + QB ALA 104 OK 50 87 60 95 1.8-4.4 2.1/10198=36...(26) QD1 LEU 97 + QB ALA 104 OK 30 85 45 78 1.8-4.7 9027/9197=44...(12) QD2 LEU 97 - QB ALA 104 far 11 71 15 - 2.3-6.2 QD1 LEU 64 - QB ALA 104 far 0 99 0 - 5.7-7.4 QG2 ILE 83 - QB ALA 104 far 0 97 0 - 8.3-9.7 QG2 ILE 136 - QB ALA 104 far 0 87 0 - 9.2-11.1 QG2 ILE 56 - QB ALA 104 far 0 93 0 - 9.5-11.3 Violated in 1 structures by 0.00 A. Peak 9196 from aliabs.peaks (0.75, 1.29, 18.45 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.85: QD1 LEU 108 + QB ALA 104 OK 85 87 100 98 2.3-3.5 10172=70, 9221/9222=40...(18) QD2 LEU 108 - QB ALA 104 poor 19 96 20 - 3.7-5.0 QG2 VAL 73 - QB ALA 104 far 0 68 0 - 7.3-8.9 QD1 LEU 72 - QB ALA 104 far 0 76 0 - 7.7-10.6 QD1 LEU 87 - QB ALA 104 far 0 81 0 - 9.3-10.4 Violated in 3 structures by 0.02 A. Peak 9197 from aliabs.peaks (1.15, 1.29, 18.45 ppm; 2.74 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 92 + QB ALA 104 OK 97 99 100 98 1.7-3.0 10088=65, 9194/2.1=31...(19) QB ALA 105 + QB ALA 104 OK 78 85 100 92 3.2-3.6 9222=49, 2.9/7227=40...(11) QD1 LEU 69 - QB ALA 104 far 0 63 0 - 5.7-6.9 HG LEU 64 - QB ALA 104 far 0 100 0 - 8.2-10.4 Violated in 3 structures by 0.01 A. Peak 9198 from aliabs.peaks (3.10, 1.29, 18.45 ppm; 4.35 A): 2 out of 7 assignments used, quality = 0.99: HA ALA 105 + QB ALA 104 OK 99 99 100 100 3.6-3.8 2.1/9222=94, 2.9/7227=87...(14) HB3 TRP 88 + QB ALA 104 OK 25 71 55 65 4.2-6.3 8927/9222=37...(3) HB3 PHE 106 - QB ALA 104 far 0 71 0 - 5.7-6.9 HD2 ARG 145 - QB ALA 104 far 0 87 0 - 8.0-23.2 HD3 ARG 145 - QB ALA 104 far 0 85 0 - 8.4-22.8 HD2 ARG 109 - QB ALA 104 far 0 92 0 - 8.4-11.1 HB3 ASN 96 - QB ALA 104 far 0 85 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 9199 from aliabs.peaks (1.91, 1.29, 18.45 ppm; 3.27 A): 1 out of 11 assignments used, quality = 0.99: HB ILE 101 + QB ALA 104 OK 99 99 100 100 1.8-2.9 10176=97, 2.1/10181=67...(25) HB2 MET 59 - QB ALA 104 far 0 100 0 - 4.7-7.5 HB3 ARG 89 - QB ALA 104 far 0 96 0 - 4.8-6.6 HB2 ARG 89 - QB ALA 104 far 0 81 0 - 5.4-7.8 HB3 LYS 93 - QB ALA 104 far 0 81 0 - 6.7-8.5 HB3 GLN 111 - QB ALA 104 far 0 93 0 - 7.2-8.6 HB2 LYS 86 - QB ALA 104 far 0 97 0 - 7.5-10.3 HB2 GLN 62 - QB ALA 104 far 0 92 0 - 8.6-11.5 HG13 ILE 83 - QB ALA 104 far 0 89 0 - 9.0-10.6 QE MET 68 - QB ALA 104 far 0 100 0 - 9.5-11.3 HB3 LEU 69 - QB ALA 104 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9200 from aliabs.peaks (1.99, 1.29, 18.45 ppm; 3.15 A): 1 out of 7 assignments used, quality = 0.84: QE MET 59 + QB ALA 104 OK 84 90 95 97 2.4-5.0 10405=68, 10402/2.1=45...(15) HB2 GLN 111 - QB ALA 104 far 0 100 0 - 7.4-9.8 QE MET 11 - QB ALA 104 far 0 100 0 - 7.6-18.5 HB2 GLU 90 - QB ALA 104 far 0 71 0 - 8.3-10.1 HB3 GLU 90 - QB ALA 104 far 0 96 0 - 8.9-10.8 HB3 MET 11 - QB ALA 104 far 0 60 0 - 9.4-24.9 QE MET 113 - QB ALA 104 far 0 96 0 - 9.6-11.2 Violated in 4 structures by 0.11 A. Peak 9201 from aliabs.peaks (1.62, 1.29, 18.45 ppm; 3.81 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 108 + QB ALA 104 OK 92 98 95 99 3.6-4.8 2.1/9196=85...(17) HB2 LEU 97 + QB ALA 104 OK 81 97 90 93 2.8-5.5 10128/9197=57...(17) HB3 LEU 64 - QB ALA 104 far 0 96 0 - 6.8-10.0 HD2 LYS 61 - QB ALA 104 far 0 83 0 - 8.9-12.7 HG3 ARG 144 - QB ALA 104 far 0 100 0 - 9.0-18.7 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 9.2-11.3 HD3 LYS 61 - QB ALA 104 far 0 81 0 - 9.5-12.4 HG2 ARG 144 - QB ALA 104 far 0 93 0 - 9.6-17.4 Violated in 3 structures by 0.02 A. Peak 9202 from aliabs.peaks (2.38, 1.29, 18.45 ppm; 5.83 A): 3 out of 3 assignments used, quality = 0.97: HG2 MET 59 + QB ALA 104 OK 83 87 95 100 3.6-8.2 3.4/9200=99, ~10402=71...(13) HG3 MET 59 + QB ALA 104 OK 77 81 95 100 3.8-7.1 3.4/9200=99, ~10402=71...(13) HB ILE 91 + QB ALA 104 OK 29 68 60 70 5.3-7.3 9024/9197=51...(3) Violated in 0 structures by 0.00 A. Peak 9203 from aliabs.peaks (4.01, 1.29, 18.45 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.88: HB THR 107 + QB ALA 104 OK 88 93 95 99 3.8-4.7 3403/2.1=66...(15) HB3 SER 100 - QB ALA 104 far 0 100 0 - 5.2-8.7 HB2 SER 103 - QB ALA 104 far 0 100 0 - 5.4-5.8 HA LEU 69 - QB ALA 104 far 0 99 0 - 8.4-10.2 HA VAL 63 - QB ALA 104 far 0 99 0 - 9.4-11.7 Violated in 20 structures by 0.52 A. Peak 9204 from aliabs.peaks (4.23, 1.29, 18.45 ppm; 3.53 A): 2 out of 5 assignments used, quality = 0.92: HB THR 92 + QB ALA 104 OK 75 89 85 100 3.0-4.7 2.1/9197=85...(19) HA ILE 101 + QB ALA 104 OK 68 81 85 100 3.9-4.6 3.0/9199=59...(24) HA THR 102 - QB ALA 104 far 4 85 5 - 4.3-5.8 HB THR 102 - QB ALA 104 far 0 100 0 - 6.0-6.4 HA LYS 93 - QB ALA 104 far 0 97 0 - 6.5-8.0 Violated in 13 structures by 0.16 A. Peak 9205 from aliabs.peaks (4.48, 1.29, 18.45 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.85: HA SER 103 + QB ALA 104 OK 85 92 100 92 4.2-4.6 9209/7227=74...(5) Violated in 0 structures by 0.00 A. Peak 9210 from aliabs.peaks (7.50, 1.13, 17.85 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.83: HD1 TRP 88 + QB ALA 105 OK 83 89 100 94 2.0-3.4 8926=45, 2.6/8922=37...(13) Violated in 3 structures by 0.02 A. Peak 9211 from aliabs.peaks (3.30, 1.13, 17.85 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.93: HB2 TRP 88 + QB ALA 105 OK 93 95 100 98 1.9-3.0 1.8/8927=51, 3.0/9215=44...(11) HD3 ARG 109 - QB ALA 105 far 0 76 0 - 4.8-8.1 Violated in 0 structures by 0.00 A. Peak 9213 from aliabs.peaks (3.84, 1.13, 17.85 ppm; 5.58 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 104 + QB ALA 105 OK 99 99 100 100 5.0-5.0 2.1/9222=100...(15) HA THR 110 - QB ALA 105 far 0 81 0 - 8.2-9.6 HB2 SER 100 - QB ALA 105 far 0 99 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 9214 from aliabs.peaks (3.96, 1.13, 17.85 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: HA PHE 106 + QB ALA 105 OK 100 100 100 100 3.6-3.9 3.0/7237=82, 3.0/9228=63...(14) HA LYS 86 + QB ALA 105 OK 51 98 100 52 3.9-5.0 11698/11675=30...(4) HB3 SER 103 - QB ALA 105 far 0 99 0 - 5.8-6.7 HA3 GLY 143 - QB ALA 105 far 0 100 0 - 8.1-12.2 HA TYR 112 - QB ALA 105 far 0 57 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9215 from aliabs.peaks (4.21, 1.13, 17.85 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.82: HA TRP 88 + QB ALA 105 OK 82 87 95 100 4.0-5.0 3.0/9211=67...(12) HA THR 102 - QB ALA 105 far 0 97 0 - 6.1-8.1 HB THR 102 - QB ALA 105 far 0 63 0 - 7.7-9.1 HA LYS 93 - QB ALA 105 far 0 87 0 - 8.1-10.2 HA ILE 101 - QB ALA 105 far 0 99 0 - 8.2-8.7 HA LYS 85 - QB ALA 105 far 0 68 0 - 8.2-9.2 Violated in 20 structures by 0.45 A. Peak 9219 from aliabs.peaks (0.75, 3.10, 54.99 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 108 + HA ALA 105 OK 99 99 100 100 4.3-5.1 9263=97, 2.1/9260=70...(18) QD1 LEU 108 + HA ALA 105 OK 93 93 100 100 1.8-3.4 9221/2.1=88, 9260=85...(17) QG2 VAL 73 - HA ALA 105 far 0 78 0 - 6.6-7.5 QD1 ILE 136 - HA ALA 105 far 0 71 0 - 8.6-11.8 QD1 LEU 72 - HA ALA 105 far 0 85 0 - 8.8-11.4 QD1 LEU 87 - HA ALA 105 far 0 71 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9220 from aliabs.peaks (0.88, 1.13, 17.85 ppm; 3.81 A): 0 out of 7 assignments used, quality = 0.00: QG2 ILE 83 - QB ALA 105 far 9 90 10 - 4.6-6.1 QD1 LEU 97 - QB ALA 105 far 0 93 0 - 5.0-7.1 QG2 ILE 101 - QB ALA 105 far 0 97 0 - 5.3-6.8 QD1 ILE 101 - QB ALA 105 far 0 95 0 - 5.6-8.1 QG2 ILE 136 - QB ALA 105 far 0 95 0 - 5.9-8.6 QD1 LEU 64 - QB ALA 105 far 0 95 0 - 7.7-8.7 QG2 VAL 80 - QB ALA 105 far 0 71 0 - 9.3-10.8 Violated in 20 structures by 0.63 A. Peak 9221 from aliabs.peaks (0.76, 1.13, 17.85 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 108 + QB ALA 105 OK 93 99 95 100 3.1-4.3 9196/9222=51...(29) QD2 LEU 108 - QB ALA 105 far 0 100 0 - 5.3-5.9 QG2 VAL 73 - QB ALA 105 far 0 90 0 - 6.4-7.2 QD1 ILE 136 - QB ALA 105 far 0 85 0 - 6.8-10.0 QD1 LEU 72 - QB ALA 105 far 0 95 0 - 8.5-10.2 Violated in 5 structures by 0.08 A. Peak 9222 from aliabs.peaks (1.28, 1.13, 17.85 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 104 + QB ALA 105 OK 94 95 100 99 3.2-3.6 7227/7229=64, 4.1=58...(12) QG2 THR 102 - QB ALA 105 far 0 95 0 - 5.7-7.5 QG2 THR 99 - QB ALA 105 far 0 93 0 - 6.4-11.2 HB3 LEU 97 - QB ALA 105 far 0 87 0 - 6.8-10.0 HG LEU 79 - QB ALA 105 far 0 65 0 - 8.6-10.8 Violated in 15 structures by 0.07 A. Peak 9228 from aliabs.peaks (2.96, 1.13, 17.85 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.96: HB2 PHE 106 + QB ALA 105 OK 96 97 100 99 3.8-4.4 7239/7237=74, 4.7=55...(9) HA VAL 82 - QB ALA 105 far 0 60 0 - 6.8-8.1 HE2 LYS 93 - QB ALA 105 far 0 96 0 - 8.5-12.9 HE3 LYS 93 - QB ALA 105 far 0 78 0 - 9.2-13.1 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 9.6-12.1 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 9.7-12.2 Violated in 19 structures by 0.28 A. Peak 9230 from aliabs.peaks (2.09, 7.13, 131.28 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLU 142 - QD PHE 106 far 5 100 5 - 7.1-12.3 Violated in 20 structures by 2.50 A. Peak 9231 from aliabs.peaks (1.93, 7.13, 131.28 ppm; 6.80 A): 0 out of 7 assignments used, quality = 0.00: HB ILE 101 - QD PHE 106 poor 13 65 20 - 7.3-9.9 HB2 MET 59 - QD PHE 106 far 4 85 5 - 7.3-12.2 HB2 ARG 140 - QD PHE 106 lone 2 100 65 2 4.3-8.2 HB ILE 136 - QD PHE 106 lone 1 100 30 2 6.5-9.3 HG13 ILE 83 - QD PHE 106 far 0 100 0 - 8.0-9.9 HB2 LYS 86 - QD PHE 106 far 0 98 0 - 8.2-12.0 HB3 PRO 98 - QD PHE 106 far 0 83 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 9232 from aliabs.peaks (1.12, 3.95, 60.28 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 105 + HA PHE 106 OK 93 93 100 100 3.6-3.9 7237/3.0=93, 9228/3.0=84...(14) Violated in 0 structures by 0.00 A. Peak 9234 from aliabs.peaks (1.57, 3.95, 60.28 ppm; 5.64 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 109 + HA PHE 106 OK 99 99 100 100 2.3-5.8 2.8/3539=88, 2.8/3428=77...(14) HG2 ARG 109 + HA PHE 106 OK 98 98 100 100 3.3-6.1 2.8/3539=88, 2.8/3428=77...(15) HB3 LEU 79 - HA PHE 106 far 0 78 0 - 9.8-13.1 HG3 ARG 145 - HA PHE 106 far 0 100 0 - 10.0-21.4 Violated in 0 structures by 0.00 A. Peak 9241 from aliabs.peaks (1.03, 3.71, 66.06 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.67: QG2 THR 110 + HA THR 107 OK 67 96 70 100 4.4-5.3 10240=93, 2.1/3593=78...(7) QD2 LEU 69 - HA THR 107 far 0 96 0 - 6.5-7.5 HG3 LYS 114 - HA THR 107 far 0 78 0 - 8.0-10.8 QD1 LEU 116 - HA THR 107 far 0 68 0 - 9.2-10.4 Violated in 20 structures by 0.70 A. Peak 9242 from aliabs.peaks (0.87, 3.71, 66.06 ppm; 6.67 A): 4 out of 8 assignments used, quality = 0.94: QG2 ILE 101 + HA THR 107 OK 76 78 100 97 4.6-6.5 ~9179=42, ~9179=36...(13) QD1 ILE 101 + HA THR 107 OK 43 73 60 98 5.7-9.2 9179/3.0=36, ~9245=36...(18) QD1 LEU 97 + HA THR 107 OK 41 71 90 64 6.1-10.0 9245/3.2=24...(6) QD1 LEU 64 + HA THR 107 OK 25 100 25 100 7.0-8.3 ~10916=89, ~11375=84...(14) QG2 ILE 136 - HA THR 107 poor 15 73 20 - 7.3-8.6 QD2 LEU 97 - HA THR 107 far 0 85 0 - 7.9-9.8 QG2 ILE 83 - HA THR 107 far 0 100 0 - 8.4-9.9 QG2 ILE 56 - HA THR 107 far 0 83 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 9243 from aliabs.peaks (0.89, 4.03, 68.28 ppm; 4.52 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + HB THR 107 OK 100 100 100 100 2.7-4.5 9169/3403=76...(16) QD1 LEU 97 + HB THR 107 OK 82 100 85 97 3.9-7.6 9027/10085=72...(10) QD1 ILE 101 + HB THR 107 OK 63 100 65 97 3.9-7.1 9179=49, 3.1/10429=34...(22) QD1 LEU 64 - HB THR 107 far 0 73 0 - 5.7-7.0 HB2 LEU 64 - HB THR 107 far 0 65 0 - 5.8-7.5 QG2 ILE 136 - HB THR 107 far 0 100 0 - 9.0-10.6 QG2 ILE 83 - HB THR 107 far 0 65 0 - 9.2-10.7 QG2 ILE 56 - HB THR 107 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 9244 from aliabs.peaks (0.75, 4.03, 68.28 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 108 + HB THR 107 OK 98 99 100 100 3.9-5.3 2.1/9248=60...(18) QD1 LEU 108 + HB THR 107 OK 93 93 100 100 3.4-5.2 9196/9203=73...(21) QG2 VAL 73 - HB THR 107 far 0 78 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9245 from aliabs.peaks (0.89, 1.22, 21.95 ppm; 3.43 A): 3 out of 7 assignments used, quality = 0.91: QG2 ILE 101 + QG2 THR 107 OK 73 100 85 86 2.9-4.9 9169/11044=36...(16) QD1 LEU 97 + QG2 THR 107 OK 48 99 75 64 3.0-7.3 9129/9251=23...(14) QD1 ILE 101 + QG2 THR 107 OK 34 99 45 76 3.3-6.7 9179/2.1=29, 3.1/3340=13...(17) QD1 LEU 64 - QG2 THR 107 far 8 85 10 - 4.1-5.4 QG2 ILE 56 - QG2 THR 107 far 0 100 0 - 6.3-7.5 QG2 ILE 136 - QG2 THR 107 far 0 99 0 - 8.1-9.0 QG2 ILE 83 - QG2 THR 107 far 0 78 0 - 8.7-9.7 Violated in 7 structures by 0.08 A. Peak 9246 from aliabs.peaks (0.74, 1.22, 21.95 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 108 + QG2 THR 107 OK 90 95 100 95 2.5-4.2 2.1/9252=35...(17) QD1 LEU 108 + QG2 THR 107 OK 57 85 70 96 4.1-4.9 2.1/9252=35, 4.4/7270=34...(18) QG2 VAL 73 - QG2 THR 107 far 0 65 0 - 7.4-8.2 QD1 LEU 72 - QG2 THR 107 far 0 73 0 - 8.6-11.9 Violated in 7 structures by 0.03 A. Peak 9247 from aliabs.peaks (0.61, 1.22, 21.95 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 66 - QG2 THR 107 far 0 95 0 - 5.8-6.8 QD2 LEU 79 - QG2 THR 107 far 0 78 0 - 8.0-9.8 QD1 LEU 132 - QG2 THR 107 far 0 95 0 - 9.2-10.0 Violated in 20 structures by 1.42 A. Peak 9248 from aliabs.peaks (1.61, 4.03, 68.28 ppm; 5.68 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 108 + HB THR 107 OK 100 100 100 100 2.9-3.9 9239/3454=70...(16) HB2 LEU 97 + HB THR 107 OK 35 100 35 99 5.6-7.7 10128/10085=80...(12) HB3 LEU 64 - HB THR 107 far 4 78 5 - 6.5-8.4 HG3 ARG 109 - HB THR 107 far 3 63 5 - 5.9-9.4 Violated in 0 structures by 0.00 A. Peak 9249 from aliabs.peaks (2.00, 4.03, 68.28 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.99: QE MET 59 + HB THR 107 OK 99 99 100 100 1.8-3.4 10401=93, 10406/2.1=56...(21) HB2 GLN 111 - HB THR 107 far 0 99 0 - 4.8-7.4 QE MET 113 - HB THR 107 far 0 100 0 - 8.8-10.3 QE MET 11 - HB THR 107 far 0 99 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 9250 from aliabs.peaks (1.98, 3.71, 66.06 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB2 GLN 111 + HA THR 107 OK 97 97 100 100 4.6-6.8 ~9254=73, ~10165=72...(14) QE MET 59 + HA THR 107 OK 73 73 100 100 4.0-4.7 9249/3.0=78...(20) QE MET 113 + HA THR 107 OK 32 83 40 96 7.2-8.4 9288/10240=93...(3) Violated in 0 structures by 0.00 A. Peak 9251 from aliabs.peaks (2.00, 1.22, 21.95 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.99: QE MET 59 + QG2 THR 107 OK 98 99 100 99 1.8-2.2 10401/2.1=64, 10567=45...(26) HB2 GLN 111 + QG2 THR 107 OK 78 99 85 93 3.2-4.6 3.0/9254=42...(13) QE MET 113 - QG2 THR 107 far 0 100 0 - 7.2-8.4 QE MET 11 - QG2 THR 107 far 0 100 0 - 7.9-14.0 HB VAL 63 - QG2 THR 107 far 0 100 0 - 8.2-9.9 HB ILE 56 - QG2 THR 107 far 0 95 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 9252 from aliabs.peaks (1.61, 1.22, 21.95 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 108 + QG2 THR 107 OK 99 100 100 99 3.0-3.8 2.1/9246=50, 9248/2.1=48...(16) HB3 LEU 64 + QG2 THR 107 OK 67 90 85 88 4.3-5.9 3.1/10916=71, 2780=23...(11) HB2 LEU 97 - QG2 THR 107 far 5 99 5 - 5.0-7.4 HD2 LYS 61 - QG2 THR 107 far 0 90 0 - 8.8-12.1 HD3 LYS 61 - QG2 THR 107 far 0 89 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 9253 from aliabs.peaks (2.39, 1.22, 21.95 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 59 + QG2 THR 107 OK 98 99 100 99 1.9-5.0 8374/10916=58, ~10401=40...(22) HG3 MET 59 + QG2 THR 107 OK 95 97 100 99 2.9-4.8 ~10401=40, 3.4/10567=40...(22) HB ILE 91 - QG2 THR 107 far 0 90 0 - 7.3-8.4 HG2 GLN 25 - QG2 THR 107 far 0 87 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 9254 from aliabs.peaks (2.79, 1.22, 21.95 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 111 + QG2 THR 107 OK 99 99 100 99 1.9-4.0 1.8/10165=73...(17) HE2 LYS 114 - QG2 THR 107 far 0 65 0 - 5.3-10.1 HE3 LYS 114 - QG2 THR 107 far 0 60 0 - 5.4-9.9 Violated in 0 structures by 0.00 A. Peak 9257 from aliabs.peaks (3.99, 0.76, 23.80 ppm; 4.48 A): 2 out of 9 assignments used, quality = 0.90: HA LEU 69 + QD2 LEU 108 OK 73 87 100 84 4.0-5.3 3.9/8477=42...(7) HA LEU 69 + QG2 VAL 73 OK 63 64 100 100 2.8-3.3 2037/8595=63...(15) HA MET 113 - QG2 VAL 73 far 0 77 0 - 6.5-8.2 HA GLU 75 - QG2 VAL 73 far 0 76 0 - 7.5-7.6 HB2 SER 103 - QD2 LEU 108 far 0 78 0 - 7.7-8.8 HB3 SER 127 - QG2 VAL 73 far 0 79 0 - 7.9-10.5 HB3 SER 103 - QD2 LEU 108 far 0 65 0 - 8.4-9.8 HA MET 113 - QD2 LEU 108 far 0 99 0 - 8.4-9.9 HA LYS 114 - QD2 LEU 108 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9258 from aliabs.peaks (3.98, 0.76, 26.39 ppm; 4.05 A): 1 out of 9 assignments used, quality = 0.76: HA3 GLY 94 + QD1 LEU 72 OK 76 77 100 99 2.5-4.0 3.0/8545=61...(15) HA PHE 106 - QD1 LEU 108 far 11 73 15 - 4.6-6.8 HA LEU 69 - QD1 LEU 108 far 3 60 5 - 4.6-6.4 HA LEU 69 - QD1 LEU 72 far 3 57 5 - 3.8-6.1 HA GLU 75 - QD1 LEU 72 far 0 98 0 - 5.3-8.4 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 6.6-9.1 HA3 GLY 94 - QD1 LEU 108 far 0 81 0 - 7.1-8.7 HA ALA 60 - QD1 LEU 108 far 0 81 0 - 8.0-9.8 HA MET 113 - QD1 LEU 108 far 0 85 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 9259 from aliabs.peaks (4.24, 0.76, 26.39 ppm; 4.12 A): 1 out of 8 assignments used, quality = 0.99: HB THR 92 + QD1 LEU 108 OK 99 99 100 100 2.6-4.1 2.1/9028=58...(18) HB THR 99 - QD1 LEU 108 far 0 71 0 - 5.5-11.1 HA LYS 93 - QD1 LEU 72 far 0 79 0 - 5.8-7.7 HB THR 92 - QD1 LEU 72 far 0 96 0 - 6.1-9.1 HA LYS 93 - QD1 LEU 108 far 0 83 0 - 6.2-7.3 HA THR 102 - QD1 LEU 108 far 0 63 0 - 7.7-9.5 HB THR 99 - QD1 LEU 72 far 0 67 0 - 8.5-14.0 HB THR 102 - QD1 LEU 108 far 0 97 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 9263 from aliabs.peaks (3.10, 0.76, 23.80 ppm; 4.09 A): 1 out of 9 assignments used, quality = 0.95: HA ALA 105 + QD2 LEU 108 OK 95 100 95 100 4.3-5.1 9260/2.1=72, ~9221=54...(18) HB3 TRP 88 - QD2 LEU 108 far 10 65 15 - 4.5-7.7 HA2 GLY 78 - QG2 VAL 73 far 0 58 0 - 5.2-6.4 HB3 TRP 88 - QG2 VAL 73 far 0 46 0 - 5.9-7.1 HA ALA 105 - QG2 VAL 73 far 0 79 0 - 6.6-7.5 HB3 ASN 96 - QD2 LEU 108 far 0 89 0 - 6.9-9.2 HD2 ARG 109 - QG2 VAL 73 far 0 72 0 - 7.4-9.2 HB3 PHE 106 - QD2 LEU 108 far 0 76 0 - 7.5-8.9 HD2 ARG 109 - QD2 LEU 108 far 0 95 0 - 8.0-9.5 Violated in 20 structures by 0.48 A. Peak 9265 from aliabs.peaks (2.40, 0.76, 23.80 ppm; 3.97 A): 4 out of 10 assignments used, quality = 1.00: HB ILE 91 + QD2 LEU 108 OK 93 99 95 99 2.6-5.1 2.1/8970=39, 9911/2.1=36...(18) HG2 MET 59 + QD2 LEU 108 OK 81 100 85 95 2.4-5.9 3.4/10170=62, ~10408=17...(20) HB ILE 91 + QG2 VAL 73 OK 78 78 100 100 3.7-4.2 3.2/8593=58, 2.1/8970=57...(30) HG3 MET 59 + QD2 LEU 108 OK 42 100 45 94 2.9-6.4 3.4/10170=62, ~10408=17...(18) HG3 MET 59 - QG2 VAL 73 far 0 80 0 - 8.6-11.9 HG2 MET 59 - QG2 VAL 73 far 0 80 0 - 8.7-11.7 HG3 GLN 25 - QD2 LEU 108 far 0 100 0 - 9.0-11.8 HG2 GLN 25 - QD2 LEU 108 far 0 65 0 - 9.0-11.7 QE MET 46 - QG2 VAL 73 far 0 54 0 - 9.5-10.3 QE MET 46 - QD2 LEU 108 far 0 76 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9266 from aliabs.peaks (4.18, 0.76, 23.80 ppm; 4.14 A): 2 out of 9 assignments used, quality = 0.93: HA TRP 88 + QG2 VAL 73 OK 77 78 100 98 4.2-5.0 8991/8593=53...(17) HA TRP 88 + QD2 LEU 108 OK 72 99 75 96 4.5-7.3 10168/2.1=58...(16) HA LEU 64 - QD2 LEU 108 far 10 100 10 - 4.5-5.7 HA GLU 120 - QG2 VAL 73 far 0 67 0 - 6.8-9.3 HA LYS 76 - QG2 VAL 73 far 0 52 0 - 7.1-7.5 HA PHE 67 - QG2 VAL 73 far 0 54 0 - 7.5-7.8 HA PHE 67 - QD2 LEU 108 far 0 76 0 - 8.8-9.6 HA LEU 64 - QG2 VAL 73 far 0 80 0 - 9.0-10.0 HA CYS 121 - QG2 VAL 73 far 0 79 0 - 10.0-11.5 Violated in 7 structures by 0.08 A. Peak 9267 from aliabs.peaks (6.84, 3.61, 60.23 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HA ARG 109 OK 100 100 100 100 1.9-2.4 2.5/9268=69...(23) Violated in 0 structures by 0.00 A. Peak 9268 from aliabs.peaks (6.42, 3.61, 60.23 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 88 + HA ARG 109 OK 99 99 100 100 2.4-3.6 2.5/9267=82...(17) Violated in 0 structures by 0.00 A. Peak 9271 from aliabs.peaks (0.77, 3.61, 60.23 ppm; 3.93 A): 1 out of 8 assignments used, quality = 0.60: QD1 LEU 79 + HA ARG 109 OK 60 68 95 93 2.2-4.9 2.1/8728=42...(20) QG2 VAL 73 - HA ARG 109 far 15 100 15 - 4.6-5.8 QD1 ILE 136 - HA ARG 109 far 0 100 0 - 4.9-6.7 QD1 LEU 108 - HA ARG 109 far 0 99 0 - 5.1-5.7 QD2 LEU 108 - HA ARG 109 far 0 93 0 - 5.5-6.0 QG2 THR 74 - HA ARG 109 far 0 65 0 - 8.6-9.7 QD2 LEU 95 - HA ARG 109 far 0 73 0 - 8.7-11.0 QD1 LEU 72 - HA ARG 109 far 0 100 0 - 9.9-12.3 Violated in 1 structures by 0.05 A. Peak 9272 from aliabs.peaks (0.65, 3.61, 60.23 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 79 + HA ARG 109 OK 85 90 95 100 3.4-5.8 2.1/9271=89, 8728=58...(15) QD1 ILE 83 + HA ARG 109 OK 59 60 100 98 3.4-4.1 ~11118=41, ~10660=36...(20) QD2 LEU 64 - HA ARG 109 far 0 100 0 - 6.2-7.6 HB3 LEU 116 - HA ARG 109 far 0 83 0 - 7.1-10.3 QD1 LEU 126 - HA ARG 109 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 9273 from aliabs.peaks (0.67, 1.39, 29.64 ppm; 5.25 A): 2 out of 10 assignments used, quality = 0.96: QD1 ILE 83 + HB2 ARG 109 OK 92 92 100 100 2.3-5.4 3.1/10660=81...(19) QD1 ILE 83 + HB VAL 82 OK 55 55 100 100 3.1-4.3 6914/6906=80...(22) QD1 LEU 126 - HB VAL 82 far 0 49 0 - 6.5-8.5 QD2 LEU 64 - HB2 ARG 109 far 0 95 0 - 7.5-8.5 QD2 LEU 66 - HB2 ARG 35 far 0 28 0 - 8.3-9.6 HB3 LEU 116 - HB VAL 82 far 0 64 0 - 8.7-11.2 QD1 ILE 56 - HB2 ARG 35 far 0 31 0 - 8.9-11.0 QD1 LEU 126 - HB2 ARG 109 far 0 85 0 - 9.6-13.8 HB3 LEU 116 - HB2 ARG 109 far 0 99 0 - 9.7-12.8 QD2 LEU 64 - HB VAL 82 far 0 58 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 9274 from aliabs.peaks (0.68, 3.33, 43.50 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 83 + HD3 ARG 109 OK 100 100 100 100 1.9-4.0 10009=100, 2.1/10238=41...(24) QD2 LEU 64 - HD3 ARG 109 far 0 65 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 9275 from aliabs.peaks (0.79, 3.33, 43.50 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.98: QD1 ILE 136 + HD3 ARG 109 OK 95 96 100 100 2.0-4.4 9668=93, 9669/1.8=79...(30) QD1 LEU 79 + HD3 ARG 109 OK 46 96 50 95 3.6-5.7 9271/3524=40...(24) QD1 LEU 108 - HD3 ARG 109 far 0 76 0 - 6.4-9.2 QG1 VAL 80 - HD3 ARG 109 far 0 85 0 - 6.5-8.4 QG2 VAL 73 - HD3 ARG 109 far 0 92 0 - 7.1-9.0 QD2 LEU 108 - HD3 ARG 109 far 0 60 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 9276 from aliabs.peaks (3.94, 3.61, 60.23 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 106 + HA ARG 109 OK 96 96 100 100 5.2-6.0 7281/2.9=95, 3539/3.0=94...(13) HA TYR 112 + HA ARG 109 OK 90 90 100 100 5.2-6.3 2.9/7354=100...(8) HA LYS 86 - HA ARG 109 far 0 100 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 9278 from aliabs.peaks (7.29, 1.04, 21.00 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.48: QD TYR 115 + QG2 VAL 53 OK 48 48 100 100 1.9-2.6 2.2/9808=59...(25) QE PHE 106 - QG2 THR 110 poor 19 100 80 23 3.5-5.7 4833=23 QD TYR 115 - QG2 THR 110 far 0 76 0 - 5.4-7.1 H PHE 67 - QG2 VAL 53 far 0 54 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 9279 from aliabs.peaks (1.57, 3.82, 66.23 ppm; 6.44 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 109 + HA THR 110 OK 100 100 100 100 3.2-6.3 ~7308=76, 3.0/11127=74...(15) HG2 ARG 109 + HA THR 110 OK 97 97 100 100 3.9-6.2 ~7308=76, 3.0/11127=74...(15) HB3 LEU 79 - HA THR 110 far 0 73 0 - 7.8-10.2 HB2 LEU 79 - HA THR 110 far 0 78 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 9280 from aliabs.peaks (2.00, 3.82, 66.23 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QE MET 113 + HA THR 110 OK 100 100 100 100 2.5-3.3 9337=99, 9333/3600=73...(15) HB2 GLN 111 - HA THR 110 far 0 100 0 - 5.5-6.6 QE MET 59 - HA THR 110 far 0 98 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 9281 from aliabs.peaks (2.76, 3.82, 66.23 ppm; 4.94 A): 3 out of 3 assignments used, quality = 0.96: HG3 MET 113 + HA THR 110 OK 86 90 95 100 2.2-5.8 3.3/9337=91, 3.0/3591=85...(17) HE2 LYS 114 + HA THR 110 OK 54 100 55 99 3.0-8.0 9287/3600=46, ~9290=41...(20) HG3 GLN 111 + HA THR 110 OK 39 83 50 95 5.3-7.7 ~9284=46, 9287/3600=35...(12) Violated in 1 structures by 0.00 A. Peak 9283 from aliabs.peaks (2.79, 4.11, 68.41 ppm; 6.36 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 111 + HB THR 110 OK 100 100 100 100 3.0-6.7 1.8/9284=99...(12) HE2 LYS 114 + HB THR 110 OK 49 76 65 100 3.5-8.0 ~9290=82, ~9290=82...(16) Violated in 0 structures by 0.00 A. Peak 9284 from aliabs.peaks (2.22, 4.11, 68.41 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.41: HB2 MET 113 + HB THR 110 OK 41 63 65 100 5.6-7.1 9291/2.1=82, 3591/3.0=56...(11) HB3 PRO 57 - HB THR 110 far 3 63 5 - 6.1-8.7 Violated in 20 structures by 0.83 A. Peak 9285 from aliabs.peaks (1.99, 4.11, 68.41 ppm; 5.78 A): 3 out of 3 assignments used, quality = 1.00: HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.9-5.7 3.9/3598=83, 3.0/9284=81...(18) QE MET 113 + HB THR 110 OK 90 90 100 100 5.1-5.7 9288/2.1=98, 9280/3.0=88...(14) QE MET 59 + HB THR 110 OK 34 83 55 74 6.0-7.3 10406/9286=46...(5) Violated in 0 structures by 0.00 A. Peak 9286 from aliabs.peaks (1.22, 4.11, 68.41 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 107 + HB THR 110 OK 99 100 100 99 4.0-4.9 3.2/3593=66, ~10177=41...(11) HB3 LEU 108 - HB THR 110 far 0 73 0 - 6.8-7.6 Violated in 11 structures by 0.13 A. Peak 9287 from aliabs.peaks (2.76, 1.04, 21.00 ppm; 4.19 A): 3 out of 12 assignments used, quality = 0.96: HE2 LYS 114 + QG2 THR 110 OK 84 100 85 99 1.9-5.4 3.0/9290=67...(18) HG3 GLN 111 + QG2 THR 110 OK 57 83 70 99 3.6-6.0 3.5/9294=52...(18) HB3 PHE 43 + QG2 VAL 53 OK 45 55 85 96 2.6-5.4 2.7/10633=54, ~10631=44...(12) HE2 LYS 114 - QG2 VAL 53 poor 18 73 35 70 3.8-8.4 8140/9808=40...(5) HG3 MET 113 - QG2 THR 110 far 14 90 15 - 2.8-6.6 HB2 ASN 54 - QG2 VAL 53 far 0 54 0 - 5.7-7.1 HG3 GLN 111 - QG2 VAL 53 far 0 54 0 - 6.5-9.9 HB3 TYR 119 - QG2 VAL 53 far 0 59 0 - 7.0-10.7 HG3 MET 113 - QG2 VAL 53 far 0 60 0 - 7.9-10.6 HB3 ASP 40 - QG2 VAL 53 far 0 67 0 - 9.0-11.2 HB2 ASP 41 - QG2 VAL 53 far 0 70 0 - 9.4-11.6 HB2 ASN 54 - QG2 THR 110 far 0 83 0 - 9.8-14.5 Violated in 1 structures by 0.00 A. Peak 9288 from aliabs.peaks (2.00, 1.04, 21.00 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.93: QE MET 113 + QG2 THR 110 OK 93 98 95 100 3.2-4.8 9333=93, 9337/3600=75...(15) HB2 GLN 111 - QG2 THR 110 far 5 100 5 - 4.3-6.3 HG3 PRO 52 - QG2 VAL 53 far 0 72 0 - 5.1-6.6 HB2 GLN 111 - QG2 VAL 53 far 0 73 0 - 5.9-9.5 HB ILE 56 - QG2 VAL 53 far 0 70 0 - 6.2-8.5 QE MET 59 - QG2 THR 110 far 0 95 0 - 6.5-7.7 QE MET 11 - QG2 VAL 53 far 0 73 0 - 6.6-19.8 QE MET 113 - QG2 VAL 53 far 0 69 0 - 7.9-9.7 QE MET 59 - QG2 VAL 53 far 0 64 0 - 8.9-11.5 HB VAL 63 - QG2 VAL 53 far 0 69 0 - 9.1-10.9 Violated in 4 structures by 0.07 A. Peak 9289 from aliabs.peaks (1.67, 1.04, 21.00 ppm; 4.43 A): 2 out of 11 assignments used, quality = 0.88: HB2 LYS 114 + QG2 THR 110 OK 82 83 100 99 2.7-5.2 3.6/9290=64...(17) HB2 LYS 114 + QG2 VAL 53 OK 32 54 70 86 4.1-6.2 10490/10699=50...(8) HG13 ILE 136 - QG2 THR 110 far 10 100 10 - 4.9-7.1 HB2 PRO 57 - QG2 THR 110 far 0 95 0 - 5.8-8.1 HB2 PRO 57 - QG2 VAL 53 far 0 64 0 - 6.6-9.2 HG LEU 26 - QG2 VAL 53 far 0 55 0 - 7.3-10.5 HB3 LEU 26 - QG2 VAL 53 far 0 46 0 - 7.4-10.2 HG2 ARG 140 - QG2 THR 110 far 0 90 0 - 7.5-10.4 HD2 LYS 48 - QG2 VAL 53 far 0 72 0 - 9.1-11.4 HD3 LYS 48 - QG2 VAL 53 far 0 73 0 - 9.5-12.0 HB2 ARG 145 - QG2 THR 110 far 0 100 0 - 9.7-21.2 Violated in 1 structures by 0.01 A. Peak 9290 from aliabs.peaks (1.42, 1.04, 21.00 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.97: HD2 LYS 114 + QG2 THR 110 OK 97 99 100 98 1.9-4.6 1.8/10638=73...(18) HD2 LYS 114 - QG2 VAL 53 far 7 70 10 - 4.2-7.7 HB2 ARG 109 - QG2 THR 110 far 3 65 5 - 4.7-6.7 HG LEU 116 - QG2 VAL 53 far 0 64 0 - 5.1-6.9 HG2 ARG 49 - QG2 VAL 53 far 0 54 0 - 6.4-8.7 HG LEU 116 - QG2 THR 110 far 0 95 0 - 7.6-9.3 HG2 LYS 48 - QG2 VAL 53 far 0 42 0 - 8.8-11.3 Violated in 8 structures by 0.16 A. Peak 9291 from aliabs.peaks (2.20, 1.04, 21.00 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.98: HB2 MET 113 + QG2 THR 110 OK 95 96 100 99 3.9-5.0 3724/9333=73...(15) HB2 MET 46 + QG2 VAL 53 OK 66 68 100 98 3.2-5.0 1084/10699=62...(15) HB3 PRO 57 - QG2 VAL 53 far 0 66 0 - 5.7-8.2 HB3 PRO 57 - QG2 THR 110 far 0 96 0 - 6.0-8.1 HB2 MET 113 - QG2 VAL 53 far 0 66 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 9293 from aliabs.peaks (4.64, 1.04, 21.00 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.83: HA GLN 111 + QG2 THR 110 OK 83 83 100 100 2.9-4.5 2.9/3603=76, 5.0/3600=56...(24) HA GLN 111 - QG2 VAL 53 far 0 54 0 - 5.7-7.4 HA ASP 16 - QG2 THR 110 far 0 92 0 - 9.5-20.9 HA PRO 129 - QG2 THR 110 far 0 98 0 - 9.5-12.0 Violated in 1 structures by 0.00 A. Peak 9300 from aliabs.peaks (1.42, 3.93, 62.06 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.85: HG LEU 116 + HA TYR 112 OK 85 85 100 100 2.4-4.3 2.1/10223=95...(18) HD2 LYS 114 - HA TYR 112 far 0 100 0 - 6.5-9.1 HG12 ILE 91 - HA TYR 112 far 0 89 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 9301 from aliabs.peaks (1.00, 3.93, 62.06 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HA TYR 112 OK 100 100 100 100 2.0-3.4 10223=79, 10694/2.9=46...(22) QD2 LEU 69 + HA TYR 112 OK 86 90 100 95 2.0-2.9 2.1/11536=45...(18) QG2 VAL 53 - HA TYR 112 far 0 73 0 - 6.8-8.0 QD1 LEU 29 - HA TYR 112 far 0 68 0 - 8.4-9.9 HG12 ILE 136 - HA TYR 112 far 0 100 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 9302 from aliabs.peaks (0.76, 3.93, 62.06 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 73 + HA TYR 112 OK 96 96 100 100 4.9-5.7 8553/3.7=93...(11) QD2 LEU 108 + HA TYR 112 OK 84 100 100 84 5.2-6.4 8473/11536=42, ~9296=35...(9) QD1 LEU 108 + HA TYR 112 OK 58 100 85 68 6.9-7.8 ~9296=35, 3512/11536=26...(7) QD1 ILE 136 - HA TYR 112 far 0 92 0 - 8.4-9.8 QD1 LEU 72 - HA TYR 112 far 0 98 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9303 from aliabs.peaks (0.66, 3.93, 62.06 ppm; 4.46 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 64 + HA TYR 112 OK 96 100 100 96 3.5-4.9 9299/2.9=66...(8) HB3 LEU 116 + HA TYR 112 OK 89 89 100 100 3.3-5.1 3.1/10223=71...(17) QD2 LEU 79 + HA TYR 112 OK 55 85 65 100 4.5-5.8 9317/3.6=62, 8717/3.7=54...(16) QD1 ILE 83 - HA TYR 112 far 0 68 0 - 7.1-7.7 QD1 ILE 56 - HA TYR 112 far 0 99 0 - 7.4-9.9 QD1 LEU 126 - HA TYR 112 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9304 from aliabs.peaks (1.00, 3.25, 38.88 ppm; 5.11 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 112 OK 100 100 100 100 3.2-5.1 9398/2.7=94...(26) QD2 LEU 69 + HB2 TYR 112 OK 90 90 100 100 1.9-3.9 8459/2.7=79, ~8457=68...(18) HG12 ILE 136 - HB2 TYR 112 far 0 100 0 - 7.1-11.1 QG2 VAL 53 - HB2 TYR 112 far 0 73 0 - 8.7-10.0 QD1 LEU 29 - HB2 TYR 112 far 0 68 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 9305 from aliabs.peaks (0.98, 3.41, 38.88 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.76: QD1 LEU 116 + HB3 TYR 112 OK 76 76 100 100 3.3-5.4 ~9402=88, ~9300=78...(25) HG12 ILE 136 - HB3 TYR 112 far 8 85 10 - 7.3-9.8 QD1 LEU 29 - HB3 TYR 112 far 0 100 0 - 9.1-11.9 QG2 THR 51 - HB3 TYR 112 far 0 93 0 - 9.4-11.6 QG2 VAL 63 - HB3 TYR 112 far 0 60 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 9309 from aliabs.peaks (6.92, 4.00, 60.14 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + HA MET 113 OK 100 100 100 100 2.5-4.2 7381/3.0=83...(12) Violated in 0 structures by 0.00 A. Peak 9310 from aliabs.peaks (7.14, 2.00, 15.64 ppm; 4.71 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 117 + QE MET 113 OK 100 100 100 100 3.7-5.2 2.2/10189=85...(9) QD PHE 106 - QE MET 113 far 0 96 0 - 5.9-8.2 HZ PHE 106 - QE MET 113 far 0 98 0 - 6.3-10.0 QE PHE 45 - QE MET 113 far 0 68 0 - 9.7-11.1 Violated in 9 structures by 0.10 A. Peak 9318 from aliabs.peaks (0.78, 4.00, 60.14 ppm; 6.49 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + HA MET 113 OK 100 100 100 100 5.8-6.9 10466/3723=100...(9) QG2 VAL 73 + HA MET 113 OK 88 100 95 93 6.5-8.2 8553/9309=84...(5) QD1 LEU 79 + HA MET 113 OK 76 76 100 100 3.6-5.2 2.1/9319=100...(22) QG2 THR 74 - HA MET 113 far 0 73 0 - 7.8-9.1 QD2 LEU 108 - HA MET 113 far 0 89 0 - 8.4-9.9 QD1 LEU 108 - HA MET 113 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 9319 from aliabs.peaks (0.62, 4.00, 60.14 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.93: QD2 LEU 79 + HA MET 113 OK 83 83 100 100 2.2-4.2 8729=74, 9323/3.0=54...(19) QD1 LEU 132 + HA MET 113 OK 60 92 65 100 4.6-5.9 2.1/10293=69...(17) QD1 LEU 66 - HA MET 113 far 0 92 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 9320 from aliabs.peaks (0.42, 4.00, 60.14 ppm; 5.56 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 132 + HA MET 113 OK 93 93 100 100 3.7-4.7 9330/3723=96, 10293=89...(17) HG2 LYS 114 - HA MET 113 poor 15 73 20 - 6.1-7.7 QG2 VAL 82 - HA MET 113 far 0 93 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 9323 from aliabs.peaks (0.62, 2.27, 33.08 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 132 + HB3 MET 113 OK 92 92 100 100 3.1-5.5 2.1/9324=100, ~10301=97...(23) QD2 LEU 79 + HB3 MET 113 OK 83 83 100 100 2.0-5.4 ~8543=88, 9319/3.0=84...(22) QD1 LEU 66 - HB3 MET 113 far 0 92 0 - 7.9-9.4 QD1 LEU 66 - HG3 GLN 62 far 0 51 0 - 8.3-13.2 QD1 LEU 66 - HG2 GLN 62 far 0 53 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 9324 from aliabs.peaks (0.41, 2.27, 33.08 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HB3 MET 113 OK 100 100 100 100 2.6-4.6 9330/3704=100...(18) QG2 VAL 82 - HB3 MET 113 far 0 71 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 9325 from aliabs.peaks (0.41, 2.25, 32.75 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG2 MET 113 OK 100 100 100 100 2.3-4.3 9330/3.3=98, 9575/1.8=96...(26) QG2 VAL 82 - HG2 MET 113 far 0 57 0 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 9326 from aliabs.peaks (0.62, 2.25, 32.75 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 132 + HG2 MET 113 OK 87 92 95 100 3.1-5.2 2.1/9325=75, 9329/3.3=63...(29) QD2 LEU 79 + HG2 MET 113 OK 83 83 100 100 1.9-4.3 8725/1.8=60, ~8543=55...(20) QD1 LEU 66 - HG2 MET 113 far 0 92 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 9327 from aliabs.peaks (0.61, 2.75, 32.75 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 132 + HG3 MET 113 OK 97 97 100 100 2.3-5.0 9329/3727=83...(29) QD2 LEU 79 + HG3 MET 113 OK 71 71 100 100 1.8-4.3 2.1/8543=78, 9326/1.8=65...(17) QD1 LEU 66 - HG3 MET 113 far 0 97 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 9328 from aliabs.peaks (0.41, 2.75, 32.75 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG3 MET 113 OK 100 100 100 100 1.9-5.0 9330/3727=95, 9575=91...(27) QG2 VAL 82 - HG3 MET 113 far 0 57 0 - 7.9-10.9 Violated in 1 structures by 0.02 A. Peak 9329 from aliabs.peaks (0.60, 2.00, 15.64 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + QE MET 113 OK 99 100 100 99 1.8-3.3 2.1/9330=67...(24) QD1 LEU 66 - QE MET 113 far 0 100 0 - 7.4-8.7 Violated in 13 structures by 0.20 A. Peak 9330 from aliabs.peaks (0.40, 2.00, 15.64 ppm; 2.54 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 132 + QE MET 113 OK 93 100 95 99 1.9-3.6 9577=56, 2.1/9329=49...(19) Violated in 19 structures by 0.34 A. Peak 9331 from aliabs.peaks (0.77, 2.00, 15.64 ppm; 2.50 A): 1 out of 5 assignments used, quality = 0.95: QD1 ILE 136 + QE MET 113 OK 95 99 100 97 1.8-2.9 10466=71, 9685/9329=36...(12) QG2 VAL 73 - QE MET 113 far 0 100 0 - 5.4-8.1 QD1 LEU 108 - QE MET 113 far 0 100 0 - 7.1-8.9 QD2 LEU 108 - QE MET 113 far 0 98 0 - 7.2-9.3 QD2 LEU 95 - QE MET 113 far 0 60 0 - 9.8-12.3 Violated in 13 structures by 0.08 A. Peak 9332 from aliabs.peaks (0.88, 2.00, 15.64 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.68: QG2 ILE 136 + QE MET 113 OK 68 97 75 94 2.9-4.4 4617/9331=61, 11044=44...(11) QG2 ILE 83 - QE MET 113 far 0 87 0 - 4.1-6.2 QG2 VAL 80 - QE MET 113 far 0 76 0 - 4.4-6.3 QD1 LEU 64 - QE MET 113 far 0 92 0 - 8.1-9.8 QD1 LEU 97 - QE MET 113 far 0 96 0 - 9.0-13.3 Violated in 19 structures by 0.60 A. Peak 9333 from aliabs.peaks (1.03, 2.00, 15.64 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.76: QG2 THR 110 + QE MET 113 OK 76 97 85 92 3.2-4.8 3600/9337=52, 9288=48...(12) HG3 LYS 114 - QE MET 113 far 0 83 0 - 4.2-7.9 QD2 LEU 69 - QE MET 113 far 0 93 0 - 5.6-7.8 QD1 LEU 116 - QE MET 113 far 0 63 0 - 5.9-8.0 HB2 LEU 116 - QE MET 113 far 0 81 0 - 6.1-9.0 QD2 LEU 116 - QE MET 113 far 0 100 0 - 7.4-8.9 QG2 VAL 53 - QE MET 113 far 0 99 0 - 7.9-9.7 Violated in 20 structures by 0.51 A. Peak 9334 from aliabs.peaks (1.37, 2.00, 15.64 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.83: HG LEU 132 + QE MET 113 OK 83 98 85 100 3.3-4.3 2.1/9330=81, 2.1/9329=74...(20) HB2 ARG 109 - QE MET 113 far 8 81 10 - 3.8-6.5 HB VAL 82 - QE MET 113 far 0 76 0 - 6.4-9.3 HB2 LEU 69 - QE MET 113 far 0 92 0 - 7.8-11.2 HB3 ARG 49 - QE MET 113 far 0 100 0 - 9.8-13.1 HG2 ARG 49 - QE MET 113 far 0 63 0 - 10.0-13.2 Violated in 20 structures by 0.58 A. Peak 9335 from aliabs.peaks (1.26, 2.00, 15.64 ppm; 3.69 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 132 - QE MET 113 far 5 99 5 - 4.2-6.2 Violated in 20 structures by 1.82 A. Peak 9336 from aliabs.peaks (1.56, 2.00, 15.64 ppm; 3.28 A): 2 out of 5 assignments used, quality = 0.52: HG2 ARG 109 + QE MET 113 OK 33 100 45 74 1.9-6.3 3.0/9338=43...(12) HG3 ARG 109 + QE MET 113 OK 28 90 45 68 2.2-5.7 3.0/9338=43...(9) HB3 LEU 79 - QE MET 113 far 5 95 5 - 4.2-7.2 QB ALA 135 - QE MET 113 far 0 73 0 - 4.7-6.3 HB2 LEU 126 - QE MET 113 far 0 99 0 - 9.3-14.6 Violated in 13 structures by 0.65 A. Peak 9337 from aliabs.peaks (3.81, 2.00, 15.64 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.96: HA THR 110 + QE MET 113 OK 96 100 100 96 2.5-3.3 3600/9333=48, 9280=47...(14) HA GLN 133 - QE MET 113 far 7 65 10 - 3.7-5.8 HB2 SER 127 - QE MET 113 far 0 60 0 - 7.5-11.2 HA LEU 66 - QE MET 113 far 0 76 0 - 9.6-11.4 Violated in 6 structures by 0.05 A. Peak 9338 from aliabs.peaks (3.10, 2.00, 15.64 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.81: HD2 ARG 109 + QE MET 113 OK 81 98 85 97 2.0-5.0 9669/9331=49...(15) HA VAL 80 - QE MET 113 far 0 63 0 - 5.0-7.4 HB3 PHE 106 - QE MET 113 far 0 85 0 - 7.8-9.9 HA2 GLY 78 - QE MET 113 far 0 71 0 - 8.2-11.1 HA ALA 105 - QE MET 113 far 0 100 0 - 8.3-10.8 Violated in 9 structures by 0.28 A. Peak 9340 from aliabs.peaks (4.65, 1.49, 29.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: HA GLN 111 + HD3 LYS 114 OK 93 93 100 100 4.0-5.1 9293/10638=93...(17) Violated in 0 structures by 0.00 A. Peak 9347 from aliabs.peaks (2.76, 7.18, 118.41 ppm; 5.34 A): 2 out of 6 assignments used, quality = 1.00: HE2 LYS 114 + QE TYR 115 OK 100 100 100 100 2.1-5.7 8140=100, 10272/2.2=90...(21) HG3 GLN 111 + QE TYR 115 OK 44 73 70 85 3.8-7.9 3.9/10179=67...(6) HB2 ASN 54 - QE TYR 115 far 5 90 5 - 5.9-8.6 HB3 PHE 43 - QE TYR 115 far 0 92 0 - 6.5-8.5 HG3 MET 113 - QE TYR 115 far 0 96 0 - 6.9-10.3 HB3 TYR 119 - QE TYR 115 far 0 81 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 9353 from aliabs.peaks (1.64, 7.18, 118.41 ppm; 5.93 A): 3 out of 4 assignments used, quality = 1.00: HB2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.1-4.4 1.8/10202=98...(31) HB2 PRO 57 + QE TYR 115 OK 92 92 100 100 3.7-5.6 1.8/10589=96...(10) HB3 LEU 64 + QE TYR 115 OK 74 93 80 100 5.1-7.8 3.1/9884=87, ~9848=64...(12) HB3 LEU 26 - QE TYR 115 far 0 100 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 9354 from aliabs.peaks (1.42, 7.18, 118.41 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.8-4.4 1.8/9341=99, 3.0/8140=93...(24) HG LEU 116 + QE TYR 115 OK 93 95 100 98 5.0-6.3 11096/4.5=51...(12) HG2 ARG 49 - QE TYR 115 far 0 83 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 9355 from aliabs.peaks (1.04, 7.18, 118.41 ppm; 4.91 A): 5 out of 6 assignments used, quality = 1.00: QG2 VAL 53 + QE TYR 115 OK 96 96 100 100 2.1-3.4 2.1/8237=99, 9808=93...(19) HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 2.1-4.9 10265=84, 2.9/9342=79...(26) QD2 LEU 116 + QE TYR 115 OK 69 99 70 99 4.4-6.6 9377/4.5=60...(13) QG2 THR 110 + QE TYR 115 OK 55 100 55 99 4.6-6.5 9290/9342=67...(13) QD2 LEU 69 + QE TYR 115 OK 31 83 45 83 4.9-6.8 8478/9884=49...(9) HB2 LEU 116 - QE TYR 115 far 0 92 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 9356 from aliabs.peaks (0.92, 7.18, 118.41 ppm; 4.25 A): 2 out of 9 assignments used, quality = 0.93: QG1 VAL 53 + QE TYR 115 OK 81 81 100 100 1.8-3.3 2.1/9808=84, 9835=72...(19) QG2 ILE 56 + QE TYR 115 OK 66 68 100 96 2.2-5.1 10431=30, 10621/9352=30...(15) HB2 LEU 64 - QE TYR 115 far 0 100 0 - 6.5-9.1 QD1 LEU 97 - QE TYR 115 far 0 81 0 - 7.1-12.2 QG1 VAL 63 - QE TYR 115 far 0 90 0 - 7.2-8.7 QD2 LEU 29 - QE TYR 115 far 0 99 0 - 8.3-10.0 HB2 LEU 108 - QE TYR 115 far 0 95 0 - 8.3-10.6 QG2 ILE 91 - QE TYR 115 far 0 57 0 - 9.1-10.7 QD1 ILE 101 - QE TYR 115 far 0 78 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 9366 from aliabs.peaks (1.01, 2.95, 41.12 ppm; 5.41 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 115 OK 100 100 100 100 3.5-5.9 10224=98, 10684/1.8=93...(25) QG2 VAL 53 + HB2 TYR 115 OK 85 85 100 100 2.1-4.4 8236/2.5=76...(13) QD2 LEU 116 + HB2 TYR 115 OK 71 71 100 100 2.5-4.6 2.1/10224=87, ~10684=70...(25) QD2 LEU 69 + HB2 TYR 115 OK 28 97 35 84 5.0-7.8 8478/9860=59...(10) HB2 LEU 39 - HB2 TYR 115 far 0 60 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 9367 from aliabs.peaks (0.59, 2.95, 41.12 ppm; 5.94 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 66 + HB2 TYR 115 OK 93 93 100 100 2.3-4.5 2.1/8403=97...(26) QD1 LEU 132 - HB2 TYR 115 far 0 93 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 9371 from aliabs.peaks (4.33, 1.01, 27.97 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.90: HA TYR 70 + QD1 LEU 116 OK 90 90 100 100 2.7-4.0 8479=83, 2.9/9399=69...(21) HA ILE 56 - QD1 LEU 116 far 0 95 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 9372 from aliabs.peaks (3.85, 1.01, 27.97 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.98: HA LEU 66 + QD1 LEU 116 OK 98 98 100 100 1.9-3.3 1907/9393=69...(25) HA MET 68 - QD1 LEU 116 far 0 95 0 - 5.9-7.3 HD2 PRO 118 - QD1 LEU 116 far 0 99 0 - 6.2-6.8 HA LEU 72 - QD1 LEU 116 far 0 85 0 - 7.9-9.2 HB2 SER 127 - QD1 LEU 116 far 0 100 0 - 9.5-13.6 HA LYS 36 - QD1 LEU 116 far 0 95 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9373 from aliabs.peaks (3.14, 1.01, 27.97 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 3.6-4.8 1.8/9374=84, 9376/2.1=70...(17) HA LEU 79 - QD1 LEU 116 far 0 100 0 - 6.6-7.9 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 8.4-11.1 HA VAL 80 - QD1 LEU 116 far 0 97 0 - 9.7-11.2 HB3 ASN 96 - QD1 LEU 116 far 0 68 0 - 9.7-12.9 Violated in 5 structures by 0.04 A. Peak 9374 from aliabs.peaks (2.74, 1.01, 27.97 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.92: HB3 TYR 70 + QD1 LEU 116 OK 92 92 100 100 2.3-3.4 1.8/9373=71, 3.0/9371=60...(21) HG3 MET 113 - QD1 LEU 116 far 0 100 0 - 5.6-9.2 HB3 GLU 120 - QD1 LEU 116 far 0 87 0 - 6.8-8.5 HE2 LYS 114 - QD1 LEU 116 far 0 83 0 - 7.3-9.8 HB2 PHE 38 - QD1 LEU 116 far 0 76 0 - 7.8-8.9 HB3 MET 46 - QD1 LEU 116 far 0 85 0 - 7.8-9.4 HB3 PHE 43 - QD1 LEU 116 far 0 100 0 - 8.6-10.0 HE2 LYS 76 - QD1 LEU 116 far 0 95 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 9375 from aliabs.peaks (3.84, 1.03, 24.44 ppm; 4.54 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 116 OK 100 100 100 100 3.1-4.5 9372/2.1=83...(23) HD2 PRO 118 + QD2 LEU 116 OK 50 96 80 65 4.7-5.9 7467/9419=26...(6) HA MET 68 - QD2 LEU 116 far 0 89 0 - 6.5-8.2 HA LYS 36 - QD2 LEU 116 far 0 89 0 - 8.1-9.4 HA THR 110 - QD2 LEU 116 far 0 68 0 - 8.7-10.3 HA LEU 72 - QD2 LEU 116 far 0 76 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 9376 from aliabs.peaks (3.14, 1.03, 24.44 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.95: HB2 TYR 70 + QD2 LEU 116 OK 95 100 95 100 3.0-5.7 9373/2.1=79, ~9374=61...(19) HA LEU 79 - QD2 LEU 116 far 0 100 0 - 8.2-9.4 Violated in 7 structures by 0.11 A. Peak 9377 from aliabs.peaks (2.69, 1.03, 24.44 ppm; 4.74 A): 1 out of 5 assignments used, quality = 1.00: HB3 TYR 115 + QD2 LEU 116 OK 100 100 100 100 1.9-4.5 1.8/10290=85...(30) HB3 MET 46 - QD2 LEU 116 far 9 60 15 - 5.3-7.4 HB2 PHE 43 - QD2 LEU 116 far 0 98 0 - 6.6-8.0 HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 9.2-11.8 HB2 ASP 32 - QD2 LEU 116 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 9378 from aliabs.peaks (1.88, 1.03, 24.44 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.63: HB3 LEU 69 + QD2 LEU 116 OK 63 63 100 100 3.8-4.9 10295/2.1=47, ~10228=46...(39) HG LEU 69 - QD2 LEU 116 far 0 89 0 - 5.4-6.6 HB3 GLN 111 - QD2 LEU 116 far 0 81 0 - 6.7-8.1 Violated in 7 structures by 0.09 A. Peak 9391 from aliabs.peaks (0.53, 1.03, 24.44 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 42 + QD2 LEU 116 OK 93 93 100 100 1.9-3.3 8143=89, 2.1/9392=73...(32) QD1 ILE 58 - QD2 LEU 116 far 0 99 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 9392 from aliabs.peaks (0.29, 1.03, 24.44 ppm; 4.75 A): 0 out of 0 assignments used, quality = 0.00: Peak 9393 from aliabs.peaks (0.59, 1.01, 27.97 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.98: QD1 LEU 66 + QD1 LEU 116 OK 98 98 100 100 1.8-2.7 3.1/10690=39...(34) QG1 VAL 71 - QD1 LEU 116 far 0 100 0 - 6.6-7.9 QD1 LEU 132 - QD1 LEU 116 far 0 98 0 - 6.9-8.7 QG2 ILE 58 - QD1 LEU 116 far 0 73 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 9394 from aliabs.peaks (0.34, 1.01, 27.97 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 42 + QD1 LEU 116 OK 97 97 100 100 3.0-3.9 9392/2.1=97, 8156/3.1=75...(28) QD1 ILE 91 - QD1 LEU 116 far 0 100 0 - 6.5-7.4 HG2 LYS 123 - QD1 LEU 116 far 0 100 0 - 7.2-11.5 Violated in 0 structures by 0.00 A. Peak 9396 from aliabs.peaks (6.25, 1.01, 27.97 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 38 + QD1 LEU 116 OK 86 87 100 99 2.9-5.1 9400/2.1=92, 4740=59...(13) QE TYR 119 - QD1 LEU 116 far 0 97 0 - 6.0-8.6 Violated in 3 structures by 0.07 A. Peak 9397 from aliabs.peaks (6.79, 1.01, 27.97 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.60: QE TYR 112 + QD1 LEU 116 OK 60 60 100 100 2.1-3.1 2.2/9398=80, ~9402=42...(17) H LYS 76 - QD1 LEU 116 far 0 81 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 9398 from aliabs.peaks (6.94, 1.01, 27.97 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 112 + QD1 LEU 116 OK 93 93 100 100 2.0-2.8 2.2/9397=57, 9402/2.1=53...(22) QD PHE 23 - QD1 LEU 116 far 0 100 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 9399 from aliabs.peaks (7.49, 1.01, 27.97 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.87: H TYR 70 + QD1 LEU 116 OK 87 87 100 100 2.1-3.5 2.9/9371=54, 9403/2.1=52...(26) Violated in 0 structures by 0.00 A. Peak 9400 from aliabs.peaks (6.25, 1.03, 24.44 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.78: HZ PHE 38 + QD2 LEU 116 OK 78 85 100 92 1.9-4.2 9396/2.1=44, 9789=28...(16) QE TYR 119 - QD2 LEU 116 far 5 96 5 - 4.2-6.5 Violated in 6 structures by 0.08 A. Peak 9402 from aliabs.peaks (6.94, 1.03, 24.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 4.4-5.0 9398/2.1=87, 2.2/9401=61...(22) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 7.0-11.7 Violated in 20 structures by 0.35 A. Peak 9403 from aliabs.peaks (7.50, 1.03, 24.44 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + QD2 LEU 116 OK 99 99 100 100 2.9-4.8 9399/2.1=83...(19) Violated in 2 structures by 0.01 A. Peak 9409 from aliabs.peaks (4.61, 6.56, 118.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: HA PRO 129 + QE TYR 117 OK 83 83 100 100 1.9-4.1 2.3/10613=100...(11) Violated in 0 structures by 0.00 A. Peak 9410 from aliabs.peaks (0.59, 6.56, 118.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + QE TYR 117 OK 99 99 100 100 3.8-4.8 2.1/9571=100...(9) QD1 LEU 66 - QE TYR 117 far 0 99 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 9411 from aliabs.peaks (0.40, 6.56, 118.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 132 + QE TYR 117 OK 98 98 100 100 1.8-2.8 2.1/4733=100...(11) Violated in 0 structures by 0.00 A. Peak 9415 from aliabs.peaks (2.73, 4.30, 66.72 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.70: HB3 CYS 121 + HA PRO 118 OK 56 81 75 92 2.4-6.4 1.8/10315=74...(3) HB3 GLU 120 + HA PRO 118 OK 31 100 60 53 4.3-7.1 4.6/9451=46, 4050/10315=12 HB3 MET 46 - HA PRO 118 far 0 99 0 - 6.7-8.8 HG3 MET 113 - HA PRO 118 far 0 87 0 - 7.2-10.3 Violated in 5 structures by 0.06 A. Peak 9416 from aliabs.peaks (2.88, 4.30, 66.72 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.98: HB2 CYS 121 + HA PRO 118 OK 98 98 100 100 3.2-5.6 10240=97, 1.8/10241=75...(4) Violated in 2 structures by 0.01 A. Peak 9421 from aliabs.peaks (0.53, 3.10, 61.73 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.76: QD1 LEU 42 + HA TYR 119 OK 76 81 95 100 4.1-5.6 8150=72, 8148/3.0=52...(18) Violated in 9 structures by 0.12 A. Peak 9425 from aliabs.peaks (7.13, 4.30, 66.72 ppm; 5.33 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 45 + HA PRO 118 OK 86 87 100 99 4.0-5.4 9427/3.6=80, 9426/2.3=62...(14) QD TYR 117 + HA PRO 118 OK 77 99 100 78 3.7-4.6 9443/9451=49...(5) Violated in 0 structures by 0.00 A. Peak 9428 from aliabs.peaks (7.12, 3.10, 61.73 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HA TYR 119 OK 98 98 100 100 2.7-4.1 9427/2.8=78, 2.2/9429=72...(18) QD TYR 117 - HA TYR 119 far 0 89 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 9429 from aliabs.peaks (7.00, 3.10, 61.73 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HZ PHE 45 + HA TYR 119 OK 100 100 100 100 2.5-6.0 2.2/9428=89, ~9427=62...(15) QD PHE 38 - HA TYR 119 far 0 60 0 - 6.3-8.2 QE PHE 43 - HA TYR 119 far 0 87 0 - 9.9-11.6 Violated in 2 structures by 0.04 A. Peak 9435 from aliabs.peaks (0.86, 2.78, 38.09 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HB3 LEU 42 + HB3 TYR 119 OK 94 99 95 100 5.3-7.8 3.2/11105=90, ~8149=87...(19) QG2 ILE 83 + HB3 ASN 84 OK 75 75 100 100 4.8-5.8 10037/3.0=100...(8) Violated in 0 structures by 0.00 A. Peak 9442 from aliabs.peaks (6.74, 4.16, 60.17 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 112 - HA GLU 120 poor 14 71 20 - 3.4-7.4 Violated in 16 structures by 1.52 A. Peak 9444 from aliabs.peaks (7.14, 2.09, 34.87 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.73: QE PHE 45 + HG2 GLU 122 OK 73 73 100 100 2.0-4.7 9445/1.8=82...(19) QD TYR 117 - HG2 GLU 122 far 0 100 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 9445 from aliabs.peaks (7.13, 2.01, 34.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.85: QE PHE 45 + HG3 GLU 122 OK 85 85 100 100 2.3-5.1 9444/1.8=77, 9446/3.0=64...(17) QD TYR 117 - HG3 GLU 122 far 0 99 0 - 7.6-10.3 Violated in 3 structures by 0.02 A. Peak 9446 from aliabs.peaks (7.12, 1.53, 29.51 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HB2 GLU 122 OK 98 98 100 100 3.5-5.4 10321/1.8=82...(16) QD TYR 117 - HB2 GLU 122 far 0 89 0 - 7.7-9.9 Violated in 6 structures by 0.06 A. Peak 9453 from aliabs.peaks (1.12, 2.09, 34.87 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG2 GLU 122 OK 100 100 100 100 2.0-5.4 1.8/9458=79, 3.0/9469=74...(34) Violated in 0 structures by 0.00 A. Peak 9454 from aliabs.peaks (0.37, 2.09, 34.87 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.85: HG3 LYS 123 + HG2 GLU 122 OK 85 85 100 100 2.1-5.3 2.9/9453=83, 2.9/9458=75...(31) QD2 LEU 42 - HG2 GLU 122 far 0 81 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 9455 from aliabs.peaks (1.11, 2.01, 34.87 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG3 GLU 122 OK 100 100 100 100 2.6-6.2 9453/1.8=99, 2.9/9457=94...(31) Violated in 0 structures by 0.00 A. Peak 9456 from aliabs.peaks (1.20, 2.01, 34.87 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: HD3 LYS 123 + HG3 GLU 122 OK 78 78 100 100 3.9-6.5 2.9/9457=94, 9458/1.8=91...(33) Violated in 0 structures by 0.00 A. Peak 9457 from aliabs.peaks (0.41, 2.01, 34.87 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.93: HG3 LYS 123 + HG3 GLU 122 OK 93 93 100 100 3.5-5.6 11034/3.0=69...(31) QD2 LEU 132 - HG3 GLU 122 far 0 100 0 - 8.8-12.0 Violated in 5 structures by 0.04 A. Peak 9458 from aliabs.peaks (1.22, 2.09, 34.87 ppm; 5.71 A): 1 out of 1 assignment used, quality = 0.97: HD3 LYS 123 + HG2 GLU 122 OK 97 97 100 100 2.7-6.0 1.8/9453=92, 3.0/9469=76...(34) Violated in 10 structures by 0.06 A. Peak 9459 from aliabs.peaks (3.10, 2.01, 34.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA TYR 119 + HG3 GLU 122 OK 99 99 100 100 3.1-5.4 4064/3.0=97, 4072/3.0=95...(16) HD3 ARG 49 + HG3 GLU 122 OK 43 85 75 68 4.4-9.1 9828/9445=51...(3) Violated in 0 structures by 0.00 A. Peak 9461 from aliabs.peaks (6.27, 2.35, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.65: QE TYR 119 + HE2 LYS 123 OK 65 65 100 99 2.4-6.5 9462/1.8=85...(4) QE PHE 38 - HE2 LYS 123 poor 8 71 40 29 5.7-10.6 9463/4177=15...(3) Violated in 0 structures by 0.00 A. Peak 9462 from aliabs.peaks (6.25, 2.64, 41.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 119 + HE3 LYS 123 OK 97 97 100 100 2.4-5.3 9461/1.8=95...(5) HZ PHE 38 - HE3 LYS 123 far 9 87 10 - 6.8-12.1 Violated in 0 structures by 0.00 A. Peak 9463 from aliabs.peaks (6.25, 0.34, 22.91 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 119 + HG2 LYS 123 OK 99 99 100 100 2.1-6.7 9462/4188=100, 9434=99...(8) HZ PHE 38 + HG2 LYS 123 OK 29 95 50 60 4.3-11.4 5676/11607=25...(6) Violated in 0 structures by 0.00 A. Peak 9464 from aliabs.peaks (6.25, 0.39, 22.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 119 + HG3 LYS 123 OK 99 99 100 100 2.1-6.4 9462/4189=99...(6) HZ PHE 38 - HG3 LYS 123 poor 16 95 35 47 5.4-11.0 9463/1.8=19...(4) Violated in 0 structures by 0.00 A. Peak 9465 from aliabs.peaks (0.73, 1.51, 31.59 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 9466 from aliabs.peaks (1.99, 0.34, 22.91 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.93: HG3 GLU 122 + HG2 LYS 123 OK 83 83 100 100 5.2-7.0 9468/4177=97, ~9454=83...(29) HB3 ARG 124 + HG2 LYS 123 OK 58 100 60 96 6.3-8.0 7552/4.8=92, ~10671=32 Violated in 0 structures by 0.00 A. Peak 9468 from aliabs.peaks (1.98, 2.35, 41.80 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.65: HB3 GLU 122 + HE2 LYS 123 OK 65 65 100 100 3.5-5.5 3.0/9469=82, 1.8/4175=62...(26) HB3 ARG 124 - HE2 LYS 123 far 0 92 0 - 8.4-10.3 Violated in 1 structures by 0.01 A. Peak 9469 from aliabs.peaks (2.06, 2.35, 41.80 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 49 - HE2 LYS 123 far 0 81 0 - 6.8-12.9 Violated in 20 structures by 4.44 A. Peak 9470 from aliabs.peaks (1.97, 1.12, 27.29 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.90: HB3 GLU 122 + HD2 LYS 123 OK 90 90 100 100 3.3-5.9 3.0/9453=76, 9468/3.0=74...(39) HB3 ARG 124 - HD2 LYS 123 far 0 68 0 - 6.9-9.1 Violated in 4 structures by 0.01 A. Peak 9477 from aliabs.peaks (0.79, 3.32, 40.91 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.92: QD2 LEU 126 + HD2 ARG 124 OK 83 92 90 100 1.8-5.0 2.1/10254=65, 10682=59...(27) QG2 THR 74 + HD2 ARG 124 OK 53 99 60 90 3.1-6.9 10675/3.0=29, 10682=29...(12) QG2 VAL 73 - HD2 ARG 124 far 0 85 0 - 8.6-12.3 QD1 LEU 79 - HD2 ARG 124 far 0 99 0 - 9.2-12.7 QD2 LEU 72 - HD2 ARG 124 far 0 100 0 - 9.8-14.4 Violated in 9 structures by 0.19 A. Peak 9478 from aliabs.peaks (0.62, 3.32, 40.91 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.66: QD1 LEU 126 + HD2 ARG 124 OK 66 73 90 100 2.0-5.6 10254=61, 2.1/10682=60...(26) QD2 LEU 79 - HD2 ARG 124 far 0 95 0 - 8.5-11.9 Violated in 7 structures by 0.18 A. Peak 9479 from aliabs.peaks (0.80, 3.22, 40.91 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 126 + HD3 ARG 124 OK 100 100 100 100 1.9-4.3 2.1/10255=66...(25) QG2 THR 74 + HD3 ARG 124 OK 64 100 70 92 1.9-6.2 11070/3.0=31...(12) QG2 VAL 73 - HD3 ARG 124 far 0 60 0 - 7.5-11.7 QD1 LEU 79 - HD3 ARG 124 far 0 100 0 - 8.4-12.4 QD2 LEU 72 - HD3 ARG 124 far 0 97 0 - 9.4-13.2 Violated in 1 structures by 0.00 A. Peak 9480 from aliabs.peaks (0.65, 3.22, 40.91 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.0-5.1 10255=100, 10254/1.8=85...(24) QD2 LEU 79 - HD3 ARG 124 far 0 96 0 - 8.0-11.8 HB3 LEU 116 - HD3 ARG 124 far 0 73 0 - 9.0-12.3 Violated in 3 structures by 0.06 A. Peak 9481 from aliabs.peaks (0.80, 1.81, 31.29 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 126 + HB2 ARG 124 OK 93 97 95 100 1.9-5.5 9993/3.0=65, 2.1/9482=61...(32) QG2 THR 74 + HB2 ARG 124 OK 77 100 85 91 3.3-6.3 11070/4208=34...(13) QD1 LEU 79 - HB2 ARG 124 far 0 100 0 - 8.0-11.7 QG2 VAL 73 - HB2 ARG 124 far 0 73 0 - 8.4-11.6 QG1 VAL 80 - HB2 ARG 124 far 0 97 0 - 9.7-12.1 Violated in 1 structures by 0.00 A. Peak 9482 from aliabs.peaks (0.65, 1.81, 31.29 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HB2 ARG 124 OK 100 100 100 100 2.1-4.6 9495/1.8=99...(30) QD2 LEU 79 - HB2 ARG 124 far 0 95 0 - 6.9-11.0 HB3 LEU 116 - HB2 ARG 124 far 0 76 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 9483 from aliabs.peaks (0.65, 1.99, 31.29 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HB3 ARG 124 OK 100 100 100 100 1.9-3.8 9495=100, 2.1/11081=78...(36) QD2 LEU 79 - HB3 ARG 124 far 0 95 0 - 7.1-9.7 HB3 LEU 116 - HB3 ARG 124 far 0 76 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 9484 from aliabs.peaks (0.80, 1.99, 31.29 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 126 + HB3 ARG 124 OK 97 97 100 100 1.8-4.8 2.1/9495=81...(29) QG2 THR 74 + HB3 ARG 124 OK 80 100 85 94 3.0-5.6 9481/1.8=36...(15) QD1 LEU 79 - HB3 ARG 124 far 0 100 0 - 8.2-10.5 QG2 VAL 73 - HB3 ARG 124 far 0 73 0 - 8.4-10.7 QG1 VAL 80 - HB3 ARG 124 far 0 97 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 9485 from aliabs.peaks (0.90, 1.81, 31.29 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 80 - HB2 ARG 124 far 0 100 0 - 7.9-10.3 Violated in 20 structures by 2.15 A. Peak 9486 from aliabs.peaks (4.16, 3.32, 40.91 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HA GLU 120 + HD2 ARG 124 OK 88 99 100 89 4.2-6.9 4105/10678=58...(8) HA3 GLY 125 + HD2 ARG 124 OK 82 100 100 82 4.9-7.6 ~7564=56, ~4249=39...(4) HA LEU 126 + HD2 ARG 124 OK 79 99 80 100 4.6-8.5 4.0/10254=94...(6) HA CYS 121 + HD2 ARG 124 OK 30 85 90 39 6.0-8.3 9488/7555=34, 4291/11074=6 HA PHE 38 - HD2 ARG 124 far 0 95 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 9492 from aliabs.peaks (3.72, 0.65, 24.26 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: HB THR 74 + QD1 LEU 126 OK 100 100 100 100 1.8-3.0 8605=74, 3.0/9493=57...(22) HA ILE 91 - QD1 LEU 126 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9493 from aliabs.peaks (3.42, 0.65, 24.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA THR 74 + QD1 LEU 126 OK 100 100 100 100 1.9-3.2 8603=75, 3.0/9492=54...(26) HB3 TYR 112 - QD1 LEU 126 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 9494 from aliabs.peaks (2.29, 0.65, 24.26 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.83: HG3 GLU 120 + QD1 LEU 126 OK 70 100 90 77 1.9-4.9 9989/2.1=23...(19) HG2 GLU 120 + QD1 LEU 126 OK 45 97 65 71 1.9-5.8 ~9989=15, 10340/7578=15...(18) HG3 GLU 81 - QD1 LEU 126 far 0 100 0 - 5.1-8.4 HG3 GLU 75 - QD1 LEU 126 far 0 100 0 - 6.5-7.9 HG2 GLU 131 - QD1 LEU 126 far 0 85 0 - 8.8-11.2 HB3 MET 113 - QD1 LEU 126 far 0 78 0 - 9.7-12.4 Violated in 10 structures by 0.10 A. Peak 9495 from aliabs.peaks (1.99, 0.65, 24.26 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 124 + QD1 LEU 126 OK 99 99 100 100 1.9-3.8 9483=58, 11081/2.1=57...(37) HB3 GLU 75 - QD1 LEU 126 far 0 99 0 - 5.7-8.1 QE MET 113 - QD1 LEU 126 far 0 85 0 - 8.2-11.4 HG3 GLU 122 - QD1 LEU 126 far 0 63 0 - 9.1-11.1 Violated in 1 structures by 0.01 A. Peak 9496 from aliabs.peaks (8.24, 0.65, 24.26 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: H THR 74 + QD1 LEU 126 OK 100 100 100 100 4.1-5.4 3.0/9493=85...(12) Violated in 4 structures by 0.06 A. Peak 9497 from aliabs.peaks (8.33, 0.65, 24.26 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.99: H GLY 78 + QD1 LEU 126 OK 99 99 100 100 2.9-4.3 3.0/10253=91...(22) H VAL 71 - QD1 LEU 126 far 0 96 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 9501 from aliabs.peaks (2.46, 3.84, 64.70 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.70: HB3 GLU 131 + HB2 SER 127 OK 51 93 55 99 3.2-6.9 9498/7596=56...(11) HG3 GLU 131 + HB2 SER 127 OK 40 100 40 99 3.7-9.0 10288=64, 10396/7596=57...(10) Violated in 10 structures by 0.38 A. Peak 9502 from aliabs.peaks (2.46, 4.00, 64.70 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.74: HB3 GLU 131 + HB3 SER 127 OK 65 93 70 99 4.1-6.7 9498/7597=67...(11) HG3 GLU 131 + HB3 SER 127 OK 25 100 25 100 2.5-9.3 10288/1.8=73...(10) Violated in 6 structures by 0.27 A. Peak 9503 from aliabs.peaks (2.59, 5.28, 50.43 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.87: HB3 PRO 129 + HA ASN 128 OK 87 87 100 100 4.8-4.9 3.0/4347=99, 3.0/4349=99...(36) HB2 GLU 120 - HA ASN 128 far 4 85 5 - 6.2-9.3 Violated in 0 structures by 0.00 A. Peak 9504 from aliabs.peaks (2.26, 5.28, 50.43 ppm; 4.40 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.5-4.7 9528=100, 2.3/4347=88...(31) HG3 GLU 120 - HA ASN 128 far 0 60 0 - 5.3-10.9 HG2 GLU 120 - HA ASN 128 far 0 76 0 - 5.5-10.6 HG2 GLU 131 - HA ASN 128 far 0 93 0 - 6.0-8.0 HB3 MET 113 - HA ASN 128 far 0 97 0 - 9.6-12.9 Violated in 20 structures by 0.17 A. Peak 9505 from aliabs.peaks (2.09, 5.28, 50.43 ppm; 5.82 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 129 + HA ASN 128 OK 100 100 100 100 5.6-5.7 1.8/9503=99, 3.0/4347=99...(30) HB2 GLU 131 + HA ASN 128 OK 75 100 75 100 5.8-7.3 9500/2.9=98, 9515/3.0=76...(23) Violated in 0 structures by 0.00 A. Peak 9506 from aliabs.peaks (3.93, 2.80, 39.64 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HB2 ASN 128 OK 98 98 100 100 2.7-4.4 10274=57, 1.8/9526=55...(50) HD3 PRO 129 + HB2 ASN 128 OK 92 92 100 100 2.0-4.3 9525/1.8=59, 9526=54...(48) Violated in 0 structures by 0.00 A. Peak 9507 from aliabs.peaks (3.94, 3.00, 39.64 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 129 + HB3 ASN 128 OK 97 97 100 100 1.9-3.4 9525=79, 1.8/10275=54...(44) HD2 PRO 129 + HB3 ASN 128 OK 93 93 100 100 1.9-4.1 1.8/9525=63, 10275=54...(44) Violated in 0 structures by 0.00 A. Peak 9515 from aliabs.peaks (2.08, 3.00, 39.64 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 129 + HB3 ASN 128 OK 99 99 100 100 5.4-5.9 3.0/9525=83...(39) HB2 GLU 131 + HB3 ASN 128 OK 50 100 50 100 4.8-6.9 9500/7600=72...(28) Violated in 13 structures by 0.18 A. Peak 9516 from aliabs.peaks (2.28, 3.00, 39.64 ppm; 4.33 A): 2 out of 5 assignments used, quality = 0.96: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 4.0-4.4 2.3/9525=78...(37) HG2 GLU 131 + HB3 ASN 128 OK 30 100 30 100 4.3-7.5 2.9/9515=57, 9511/3.4=55...(25) HG3 GLU 120 - HB3 ASN 128 far 0 95 0 - 7.5-13.4 HG2 GLU 120 - HB3 ASN 128 far 0 99 0 - 7.7-12.8 HG3 GLU 81 - HB3 ASN 128 far 0 89 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 9517 from aliabs.peaks (2.46, 3.00, 39.64 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.97: HB3 GLU 131 + HB3 ASN 128 OK 93 93 100 100 3.1-5.1 1.8/9515=90...(31) HG3 GLU 131 + HB3 ASN 128 OK 55 100 55 100 3.0-6.9 2.9/9515=76...(26) Violated in 0 structures by 0.00 A. Peak 9518 from aliabs.peaks (2.45, 2.80, 39.64 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.95: HG3 GLU 131 + HB2 ASN 128 OK 83 97 85 100 2.5-7.1 10396/7599=55...(31) HB3 GLU 131 + HB2 ASN 128 OK 73 73 100 100 2.2-5.0 ~9515=57, 9498/7599=46...(34) HG2 GLN 133 - HB2 ASN 128 far 0 68 0 - 10.0-12.2 Violated in 1 structures by 0.01 A. Peak 9519 from aliabs.peaks (2.28, 2.80, 39.64 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.97: HG3 PRO 129 + HB2 ASN 128 OK 90 90 100 100 4.1-4.8 2.3/9526=77...(41) HG2 GLU 131 + HB2 ASN 128 OK 70 100 70 100 3.7-6.2 9511/7612=61...(25) HG3 GLU 120 - HB2 ASN 128 far 0 97 0 - 7.7-13.0 HG2 GLU 120 - HB2 ASN 128 far 0 100 0 - 8.1-12.9 HG3 GLU 81 - HB2 ASN 128 far 0 93 0 - 8.6-13.4 Violated in 1 structures by 0.00 A. Peak 9520 from aliabs.peaks (0.90, 3.84, 64.70 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB2 SER 127 OK 100 100 100 100 1.9-3.5 8747=100, 9991/1.8=83...(18) Violated in 0 structures by 0.00 A. Peak 9521 from aliabs.peaks (0.91, 4.00, 64.70 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 SER 127 OK 100 100 100 100 1.9-3.7 9951=98, 8747/1.8=84...(17) Violated in 0 structures by 0.00 A. Peak 9525 from aliabs.peaks (2.97, 3.95, 50.80 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.76: HB3 ASN 128 + HD3 PRO 129 OK 76 76 100 100 1.9-3.4 1.8/9526=88, 4.8=84...(44) Violated in 0 structures by 0.00 A. Peak 9526 from aliabs.peaks (2.80, 3.95, 50.80 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.0-4.3 1.8/9525=87, 3.0/4349=69...(49) HB2 ASN 130 - HD3 PRO 129 far 8 78 10 - 4.2-7.1 Violated in 1 structures by 0.01 A. Peak 9527 from aliabs.peaks (2.97, 2.26, 27.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.60: HB3 ASN 128 + HG3 PRO 129 OK 60 60 100 100 4.0-4.4 3.0/9528=100...(37) Violated in 0 structures by 0.00 A. Peak 9528 from aliabs.peaks (5.26, 2.26, 27.79 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.93: HA ASN 128 + HG3 PRO 129 OK 93 93 100 100 4.5-4.7 4347/2.3=93, 4349/2.3=92...(31) Violated in 0 structures by 0.00 A. Peak 9529 from aliabs.peaks (5.26, 2.17, 27.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.85: HA ASN 128 + HG2 PRO 129 OK 85 85 100 100 4.4-4.6 9528/1.8=99...(35) Violated in 0 structures by 0.00 A. Peak 9530 from aliabs.peaks (6.55, 2.60, 31.98 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + HB3 PRO 129 OK 99 99 100 100 2.3-4.7 10613/1.8=75...(8) Violated in 1 structures by 0.00 A. Peak 9531 from aliabs.peaks (6.55, 2.17, 27.79 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.76: QE TYR 117 + HG2 PRO 129 OK 76 95 80 100 4.5-6.8 9532/1.8=89, 9530/2.3=84...(7) Violated in 8 structures by 0.33 A. Peak 9532 from aliabs.peaks (6.56, 2.26, 27.79 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.75: QE TYR 117 + HG3 PRO 129 OK 75 100 75 100 4.9-7.0 9531/1.8=87, 9530/2.3=84...(8) Violated in 18 structures by 0.60 A. Peak 9539 from aliabs.peaks (2.44, 2.82, 37.39 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 131 + HB2 ASN 130 OK 81 81 100 100 4.3-5.6 9542/1.8=75, 2.9/9541=72...(19) HG2 GLN 133 - HB2 ASN 130 far 0 92 0 - 6.7-8.5 HG3 GLN 133 - HB2 ASN 130 far 0 90 0 - 7.6-9.2 Violated in 10 structures by 0.19 A. Peak 9540 from aliabs.peaks (2.26, 2.82, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 129 + HB2 ASN 130 OK 100 100 100 100 4.1-5.4 7620/4417=97, 10382=62...(6) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 4.7-6.6 1.8/9539=100...(18) Violated in 0 structures by 0.00 A. Peak 9541 from aliabs.peaks (2.11, 2.82, 37.39 ppm; 5.95 A): 2 out of 2 assignments used, quality = 0.92: HB2 PRO 129 + HB2 ASN 130 OK 73 73 100 99 5.4-6.3 4.1/4417=92...(6) HB2 GLU 131 + HB2 ASN 130 OK 71 71 100 100 5.3-5.8 ~9569=90, 4.0/4423=89...(16) Violated in 0 structures by 0.00 A. Peak 9542 from aliabs.peaks (2.44, 2.94, 37.39 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.90: HG3 GLU 131 + HB3 ASN 130 OK 90 90 100 100 5.0-5.6 9539/1.8=84, 2.9/9569=76...(15) HG2 GLN 133 - HB3 ASN 130 far 0 83 0 - 7.0-8.5 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 8.0-9.3 Violated in 19 structures by 0.23 A. Peak 9543 from aliabs.peaks (2.27, 2.94, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 131 + HB3 ASN 130 OK 100 100 100 100 5.4-6.9 1.8/9542=100...(15) HG3 PRO 129 + HB3 ASN 130 OK 98 98 100 100 3.4-5.3 7620/7625=97...(6) Violated in 0 structures by 0.00 A. Peak 9544 from aliabs.peaks (2.11, 2.94, 37.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HB2 PRO 129 + HB3 ASN 130 OK 85 85 100 100 4.8-6.1 4.1/7625=100...(7) HB2 GLU 131 + HB3 ASN 130 OK 83 83 100 100 6.0-6.2 9541/1.8=100...(16) Violated in 0 structures by 0.00 A. Peak 9554 from aliabs.peaks (0.80, 4.14, 58.26 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 80 + HA GLU 131 OK 99 99 100 100 3.7-4.8 8759/3.0=86, 2.1/9555=81...(24) QD1 ILE 136 - HA GLU 131 far 0 71 0 - 6.3-6.8 QD1 LEU 79 - HA GLU 131 far 0 100 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 9555 from aliabs.peaks (0.90, 4.14, 58.26 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 80 + HA GLU 131 OK 97 97 100 100 4.4-4.8 2.1/9554=89, 8752/3.0=87...(22) QG2 ILE 136 - HA GLU 131 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 9556 from aliabs.peaks (1.51, 2.47, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.73: QB ALA 134 + HB3 GLU 131 OK 73 73 100 100 4.6-5.1 9550/4447=94...(10) Violated in 0 structures by 0.00 A. Peak 9557 from aliabs.peaks (0.80, 2.47, 30.00 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 3.2-4.4 10290/1.8=100...(29) QD1 ILE 136 + HB3 GLU 131 OK 34 68 95 52 7.3-7.7 9689/9556=29...(3) QD1 LEU 79 - HB3 GLU 131 far 5 100 5 - 6.6-10.4 QD2 LEU 126 - HB3 GLU 131 far 0 100 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 9558 from aliabs.peaks (0.91, 2.47, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 GLU 131 OK 100 100 100 100 3.2-4.5 2.1/9557=100...(33) Violated in 0 structures by 0.00 A. Peak 9559 from aliabs.peaks (0.79, 2.27, 36.81 ppm; 5.02 A): 8 out of 28 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 131 OK 83 83 100 100 1.8-4.7 2.1/8751=89, 8759/2.9=67...(25) QD2 LEU 72 + HG3 GLU 75 OK 68 68 100 100 3.3-4.5 11608/3.0=79, ~8633=73...(21) QG2 THR 74 + HG2 GLU 120 OK 58 85 100 68 2.1-5.5 8618/3.8=26, 9438/4.9=23...(11) QD1 LEU 72 + HG3 GLU 75 OK 55 55 100 100 2.1-5.3 8633/1.8=91, 8637/3.0=58...(20) QD2 LEU 126 + HG2 GLU 120 OK 49 73 70 97 1.9-7.4 ~9494=47, 2.1/9494=44...(18) QG2 THR 74 + HG3 GLU 120 OK 48 68 100 71 1.9-5.3 8618/3.8=26, 9438/4.9=23...(14) QD2 LEU 126 + HG3 GLU 120 OK 44 56 80 98 1.7-6.5 2.1/9494=50...(19) QG2 VAL 73 + HG3 GLU 75 OK 35 59 85 70 5.3-6.0 8594/10008=41...(6) QD1 LEU 79 - HG3 GLU 120 far 7 69 10 - 4.2-7.9 QG2 THR 74 - HG3 GLU 75 far 6 60 10 - 5.7-6.5 QD1 ILE 136 - HG2 GLU 131 far 5 97 5 - 5.9-9.1 QG2 VAL 73 - HG2 GLU 120 far 4 83 5 - 5.7-8.7 QG2 VAL 73 - HG3 GLU 120 far 3 66 5 - 5.8-8.7 QD1 LEU 79 - HG2 GLU 120 lone 2 86 40 7 5.0-8.5 ~11605=2, ~11582=1 QG1 VAL 80 - HG2 GLU 120 far 0 73 0 - 6.6-9.8 QD2 LEU 126 - HG3 GLU 75 far 0 50 0 - 6.9-9.5 QG1 VAL 80 - HG3 GLU 120 far 0 56 0 - 7.0-11.0 QD2 LEU 95 - HG3 GLU 75 far 0 64 0 - 7.1-9.6 QD1 ILE 136 - HG3 GLU 120 far 0 70 0 - 7.1-12.3 QD2 LEU 126 - HG2 GLU 131 far 0 83 0 - 7.4-12.0 QD1 ILE 136 - HG2 GLU 120 far 0 87 0 - 7.6-11.2 QD1 LEU 79 - HG2 GLU 131 far 0 96 0 - 7.7-11.3 QD1 LEU 79 - HG3 GLU 75 far 0 61 0 - 8.4-11.0 QD2 LEU 108 - HG3 GLU 75 far 0 36 0 - 8.8-10.7 QD1 LEU 108 - HG3 GLU 75 far 0 46 0 - 8.9-10.3 QD2 LEU 72 - HG2 GLU 120 far 0 93 0 - 9.3-13.2 QD2 LEU 72 - HG3 GLU 120 far 0 76 0 - 9.7-13.0 QD1 LEU 72 - HG2 GLU 120 far 0 78 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 9560 from aliabs.peaks (0.89, 2.27, 36.81 ppm; 6.80 A): 1 out of 12 assignments used, quality = 0.92: QG2 VAL 80 + HG2 GLU 131 OK 92 92 100 100 2.0-5.3 9552/7652=93...(27) QG2 ILE 83 - HG2 GLU 131 poor 17 68 25 - 7.1-10.3 QG2 VAL 80 - HG2 GLU 120 lone 4 82 95 5 4.3-7.8 8751=1 QG2 VAL 80 - HG3 GLU 120 lone 3 65 95 5 4.6-8.9 8751/1.8=1 QG2 ILE 83 - HG3 GLU 142 far 3 53 5 - 7.5-10.9 QG2 ILE 136 - HG3 GLU 142 far 0 87 0 - 8.6-11.0 QG2 ILE 83 - HG3 GLU 120 far 0 45 0 - 8.8-13.0 HB3 LEU 42 - HG3 GLU 120 far 0 53 0 - 9.1-13.8 QG2 ILE 83 - HG2 GLU 120 far 0 59 0 - 9.2-12.3 QG2 ILE 136 - HG2 GLU 131 far 0 100 0 - 9.3-11.9 QD1 LEU 64 - HG2 GLU 120 far 0 66 0 - 9.4-14.0 HB3 LEU 42 - HG2 GLU 120 far 0 68 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 9561 from aliabs.peaks (1.48, 2.46, 36.81 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 134 + HG3 GLU 131 OK 100 100 100 100 3.4-5.3 9639/1.8=97...(9) HG LEU 126 - HG3 GLU 131 far 0 81 0 - 8.2-14.3 Violated in 6 structures by 0.06 A. Peak 9562 from aliabs.peaks (0.81, 2.46, 36.81 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 3.0-5.0 8759/2.9=91, 9557/2.9=80...(28) QD2 LEU 126 - HG3 GLU 131 far 0 100 0 - 6.9-12.7 QD1 LEU 79 - HG3 GLU 131 far 0 99 0 - 8.1-11.3 QG2 THR 74 - HG3 GLU 131 far 0 99 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 9563 from aliabs.peaks (0.90, 2.46, 36.81 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HG3 GLU 131 OK 100 100 100 100 2.2-5.4 8751/1.8=95, 8752/2.9=88...(30) QG2 ILE 136 - HG3 GLU 131 far 0 99 0 - 10.0-11.7 Violated in 14 structures by 0.12 A. Peak 9565 from aliabs.peaks (2.80, 2.46, 36.81 ppm; 5.49 A): 2 out of 3 assignments used, quality = 0.98: HB2 ASN 128 + HG3 GLU 131 OK 90 100 90 100 2.5-7.1 7599/10396=77...(32) HB2 ASN 130 + HG3 GLU 131 OK 78 78 100 100 4.3-5.6 1.8/9566=87, 4.7/4461=78...(20) HB3 ASN 84 - HG3 GLU 131 far 0 99 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 9566 from aliabs.peaks (2.96, 2.46, 36.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.85: HB3 ASN 130 + HG3 GLU 131 OK 85 85 100 100 5.0-5.6 9569/2.9=99, 4.7/4461=96...(15) HE2 LYS 85 - HG3 GLU 131 far 0 99 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 9567 from aliabs.peaks (2.75, 2.27, 36.81 ppm; 6.80 A): 5 out of 19 assignments used, quality = 0.98: HE2 LYS 76 + HG3 GLU 75 OK 68 68 100 100 2.1-5.5 3.9/11553=55...(19) HE3 LYS 76 + HG3 GLU 75 OK 65 65 100 100 3.7-5.9 3.9/11553=55...(20) HB3 GLU 120 + HG2 GLU 120 OK 54 54 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 41 41 100 100 2.3-3.0 3.0=100 HB3 TYR 119 + HG2 GLU 120 OK 27 54 95 52 3.9-7.9 11093/10697=42...(3) HG3 MET 113 - HG3 GLU 120 far 11 75 15 - 5.8-12.4 HB3 TYR 70 - HG3 GLU 120 poor 9 47 20 - 4.8-10.1 HB3 TYR 70 - HG2 GLU 120 poor 9 61 35 43 4.6-10.2 ~4606=12, ~5606=12...(6) HB3 TYR 119 - HG3 GLU 120 lone 6 41 85 17 4.9-7.9 796/3.8=11, 2568/7498=3 HB2 ASN 84 - HG2 GLU 131 poor 5 60 35 26 6.6-10.7 8757/9559=23, 10043/9927=1 HG3 MET 113 - HG2 GLU 120 lone 1 92 35 3 6.3-11.1 HB2 PHE 38 - HG3 GLU 120 far 0 68 0 - 8.0-14.5 HB3 ASP 137 - HG3 GLU 142 far 0 86 0 - 8.5-12.4 HB3 ASP 137 - HG2 GLU 131 far 0 100 0 - 8.9-12.0 HB3 TYR 70 - HG3 GLU 75 far 0 41 0 - 9.1-10.2 HG3 MET 113 - HG2 GLU 131 far 0 100 0 - 9.2-15.8 HB2 PHE 38 - HG2 GLU 120 far 0 85 0 - 9.2-14.8 HB3 MET 46 - HG2 GLU 120 far 0 51 0 - 9.5-13.3 HB3 GLU 120 - HG2 GLU 131 far 0 63 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 9569 from aliabs.peaks (2.95, 2.47, 30.00 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASN 130 + HB3 GLU 131 OK 93 93 100 100 4.6-5.0 7646/4447=54, ~9541=48...(19) Violated in 20 structures by 0.46 A. Peak 9570 from aliabs.peaks (7.16, 0.41, 25.33 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.81: QD TYR 117 + QD2 LEU 132 OK 81 81 100 100 2.0-3.4 2.2/9571=85...(15) QE TYR 115 - QD2 LEU 132 far 0 90 0 - 9.5-10.6 HZ PHE 106 - QD2 LEU 132 far 0 57 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9571 from aliabs.peaks (6.57, 0.41, 25.33 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + QD2 LEU 132 OK 99 100 100 100 1.8-2.8 2.2/9570=59, 9411=53...(11) Violated in 0 structures by 0.00 A. Peak 9572 from aliabs.peaks (3.83, 0.41, 25.33 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 133 + QD2 LEU 132 OK 99 99 100 100 4.2-4.6 9666/9686=87...(17) HB2 SER 127 - QD2 LEU 132 far 10 97 10 - 5.2-7.3 HA THR 110 - QD2 LEU 132 far 4 89 5 - 5.1-6.8 HD2 PRO 118 - QD2 LEU 132 far 0 81 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 9573 from aliabs.peaks (3.15, 0.41, 25.33 ppm; 5.63 A): 2 out of 3 assignments used, quality = 0.97: HA LEU 79 + QD2 LEU 132 OK 85 95 90 100 5.8-6.6 3.0/9599=93, 3.8/8738=92...(11) HA VAL 80 + QD2 LEU 132 OK 81 81 100 100 4.7-5.3 3.2/9596=97, ~8755=78...(33) HB2 TYR 70 - QD2 LEU 132 far 0 100 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 9575 from aliabs.peaks (2.73, 0.41, 25.33 ppm; 4.36 A): 1 out of 8 assignments used, quality = 0.95: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.9-5.0 9328=89, 3.3/9330=86...(26) HB3 GLU 120 - QD2 LEU 132 poor 19 97 20 - 4.0-9.0 HB3 CYS 121 - QD2 LEU 132 far 0 68 0 - 5.7-8.8 HE2 LYS 114 - QD2 LEU 132 far 0 63 0 - 5.9-10.2 HB3 ASP 137 - QD2 LEU 132 far 0 76 0 - 8.6-9.6 HB2 ASN 84 - QD2 LEU 132 far 0 97 0 - 9.1-10.8 HB3 TYR 70 - QD2 LEU 132 far 0 99 0 - 9.3-11.4 HB3 MET 46 - QD2 LEU 132 far 0 97 0 - 9.5-10.9 Violated in 2 structures by 0.04 A. Peak 9576 from aliabs.peaks (2.25, 0.41, 25.33 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 132 OK 100 100 100 100 2.3-4.3 9325=77, 3.3/9330=73...(26) HB3 MET 113 + QD2 LEU 132 OK 85 85 100 100 2.6-4.6 1.8/10301=64...(18) HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 5.8-6.5 HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 9577 from aliabs.peaks (1.99, 0.41, 25.33 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: QE MET 113 + QD2 LEU 132 OK 96 96 100 100 1.9-3.6 9330=93, 9329/2.1=66...(20) HB3 ARG 124 - QD2 LEU 132 far 0 100 0 - 8.7-10.9 HG3 GLU 122 - QD2 LEU 132 far 0 81 0 - 8.8-12.0 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 9.7-10.9 Violated in 4 structures by 0.05 A. Peak 9578 from aliabs.peaks (2.26, 0.60, 23.67 ppm; 4.93 A): 3 out of 5 assignments used, quality = 1.00: HG2 MET 113 + QD1 LEU 132 OK 99 99 100 100 3.1-5.2 3.3/9329=93, 9325/2.1=90...(29) HB3 MET 113 + QD1 LEU 132 OK 93 93 100 100 3.1-5.5 4.2/9329=82, 9324/2.1=72...(23) HG2 GLU 131 + QD1 LEU 132 OK 21 89 25 95 4.9-8.1 8751/8755=78...(7) HG2 GLU 120 - QD1 LEU 132 poor 14 68 20 - 5.2-9.0 HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 9581 from aliabs.peaks (3.13, 0.60, 23.67 ppm; 4.03 A): 3 out of 6 assignments used, quality = 1.00: HA VAL 80 + QD1 LEU 132 OK 100 100 100 100 2.7-3.5 9983=82, 2426/8755=80...(33) HD2 ARG 109 + QD1 LEU 132 OK 44 87 70 72 2.3-5.8 9338/9329=27...(11) HA LEU 79 + QD1 LEU 132 OK 23 98 25 95 4.6-5.9 4.8/9983=36, ~9599=35...(13) HB3 PHE 106 - QD1 LEU 132 far 0 99 0 - 8.4-11.2 HA ALA 105 - QD1 LEU 132 far 0 68 0 - 9.1-10.8 HB2 TYR 70 - QD1 LEU 132 far 0 89 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 9582 from aliabs.peaks (3.72, 0.60, 23.67 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.90: HA ILE 136 + QD1 LEU 132 OK 90 90 100 100 4.5-5.2 9681=85, 4636/9685=85...(16) HA LEU 108 - QD1 LEU 132 far 0 97 0 - 8.7-9.8 HA THR 107 - QD1 LEU 132 far 0 96 0 - 9.4-10.4 Violated in 8 structures by 0.03 A. Peak 9583 from aliabs.peaks (3.84, 0.60, 23.67 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 133 + QD1 LEU 132 OK 100 100 100 100 2.4-4.0 9620=98, 9666/9685=92...(22) HB2 SER 127 + QD1 LEU 132 OK 38 100 40 95 5.2-7.4 8747/8755=86...(7) HA THR 110 - QD1 LEU 132 far 10 65 15 - 5.2-6.5 HD2 PRO 118 - QD1 LEU 132 far 0 97 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 9584 from aliabs.peaks (4.62, 1.94, 40.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 129 + HB3 LEU 132 OK 97 97 100 100 2.5-3.0 9591/3.2=100...(11) Violated in 0 structures by 0.00 A. Peak 9585 from aliabs.peaks (4.61, 1.26, 40.08 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.85: HA PRO 129 + HB2 LEU 132 OK 85 85 100 100 3.4-4.0 9591/3.2=87...(10) Violated in 0 structures by 0.00 A. Peak 9587 from aliabs.peaks (4.59, 4.08, 57.69 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HA ASN 130 + HA LEU 132 OK 92 92 100 100 6.4-6.6 7658/2.8=92, 7674/3.6=92...(8) Violated in 0 structures by 0.00 A. Peak 9591 from aliabs.peaks (4.60, 0.41, 25.33 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 9593 from aliabs.peaks (0.89, 1.26, 40.08 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.83: QG2 VAL 80 + HB2 LEU 132 OK 83 83 100 100 1.8-1.9 9594/1.8=80, 8754=74...(30) QG2 ILE 83 - HB2 LEU 132 far 0 81 0 - 6.1-6.9 QG2 ILE 136 - HB2 LEU 132 far 0 99 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 9594 from aliabs.peaks (0.89, 1.94, 40.08 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 80 + HB3 LEU 132 OK 93 93 100 100 2.8-3.1 9947=90, 8754/1.8=88...(31) QG2 ILE 83 - HB3 LEU 132 far 0 65 0 - 6.9-7.8 QG2 ILE 136 - HB3 LEU 132 far 0 100 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 9595 from aliabs.peaks (0.77, 0.41, 25.33 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.98: QD1 ILE 136 + QD2 LEU 132 OK 98 98 100 100 2.8-3.5 9686=97, 9685/2.1=74...(31) QG2 VAL 73 - QD2 LEU 132 far 0 99 0 - 6.7-7.8 QD1 LEU 108 - QD2 LEU 132 far 0 100 0 - 9.5-10.5 QD2 LEU 108 - QD2 LEU 132 far 0 99 0 - 9.6-10.6 Violated in 6 structures by 0.04 A. Peak 9596 from aliabs.peaks (0.90, 0.41, 25.33 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 80 + QD2 LEU 132 OK 100 100 100 100 3.2-3.6 8756=92, 8755/2.1=79...(32) QG2 ILE 136 - QD2 LEU 132 far 0 98 0 - 5.5-6.2 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 9.4-10.6 Violated in 17 structures by 0.06 A. Peak 9597 from aliabs.peaks (0.10, 0.60, 23.67 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.67: QG1 VAL 73 + QD1 LEU 132 OK 67 68 100 98 5.0-6.1 10019/10004=90...(5) Violated in 0 structures by 0.00 A. Peak 9598 from aliabs.peaks (0.12, 0.41, 25.33 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.84: QG1 VAL 73 + QD2 LEU 132 OK 84 99 85 100 5.6-6.7 8591/9599=76...(6) Violated in 20 structures by 0.63 A. Peak 9599 from aliabs.peaks (1.54, 0.41, 25.33 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 79 + QD2 LEU 132 OK 95 100 95 100 3.6-5.2 3.1/8738=72...(25) QB ALA 135 - QD2 LEU 132 poor 20 99 20 - 4.8-5.5 HG2 ARG 109 - QD2 LEU 132 far 4 89 5 - 4.3-7.8 HB2 LEU 126 - QD2 LEU 132 far 0 76 0 - 6.2-11.0 HB2 GLU 122 - QD2 LEU 132 far 0 90 0 - 9.5-11.6 Violated in 17 structures by 0.22 A. Peak 9600 from aliabs.peaks (0.90, 0.60, 23.67 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 80 + QD1 LEU 132 OK 100 100 100 100 2.3-2.9 8755=100, 9596/2.1=53...(27) QG2 ILE 136 - QD1 LEU 132 far 0 98 0 - 4.1-4.7 HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 9602 from aliabs.peaks (4.19, 2.42, 33.16 ppm; 3.97 A): 2 out of 8 assignments used, quality = 0.86: HA ALA 134 + HG3 GLN 133 OK 82 83 100 99 3.4-4.7 2.1/10428=39...(23) HA PHE 45 + HG3 GLN 47 OK 20 68 40 75 4.2-6.5 6431/4.9=23, 4.9/8178=21...(14) HA ALA 134 - HG2 GLN 133 far 12 83 15 - 4.7-5.6 HA PHE 45 - HG2 GLN 47 poor 12 68 30 59 4.2-7.4 6431/4.9=23, 4.9/8178=16...(9) HA PHE 43 - HG3 GLN 47 far 10 98 10 - 4.7-7.7 HA PHE 43 - HG2 GLN 47 far 5 98 5 - 4.7-7.9 HA LEU 64 - HG3 GLN 25 far 2 46 5 - 4.8-8.8 HA PHE 67 - HG3 GLN 25 far 0 50 0 - 9.5-12.3 Violated in 12 structures by 0.11 A. Peak 9613 from aliabs.peaks (1.66, 3.84, 58.15 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 4.1-5.0 2.1/9666=94, 2.3/9617=81...(12) HG2 ARG 140 - HA GLN 133 far 0 99 0 - 6.9-8.2 Violated in 15 structures by 0.20 A. Peak 9614 from aliabs.peaks (1.49, 3.84, 58.15 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 134 + HA GLN 133 OK 100 100 100 100 5.0-5.0 11045=97, 7723/7715=89...(19) Violated in 20 structures by 0.38 A. Peak 9615 from aliabs.peaks (1.16, 3.84, 58.15 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9616 from aliabs.peaks (0.98, 3.84, 58.15 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.78: HG12 ILE 136 + HA GLN 133 OK 78 78 100 100 3.7-5.3 2.1/9666=97, 2.3/9617=85...(12) Violated in 14 structures by 0.23 A. Peak 9617 from aliabs.peaks (0.90, 3.84, 58.15 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 136 + HA GLN 133 OK 100 100 100 100 4.3-4.5 4617/9666=78...(15) QG2 VAL 80 - HA GLN 133 far 0 99 0 - 5.6-5.8 Violated in 20 structures by 0.64 A. Peak 9618 from aliabs.peaks (0.77, 3.84, 58.15 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 136 + HA GLN 133 OK 99 99 100 100 1.8-2.5 9666=98, 2.5/4528=61...(23) Violated in 0 structures by 0.00 A. Peak 9619 from aliabs.peaks (0.39, 3.84, 58.15 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 132 + HA GLN 133 OK 85 85 100 100 4.2-4.6 2.1/9620=93...(17) Violated in 0 structures by 0.00 A. Peak 9620 from aliabs.peaks (0.59, 3.84, 58.15 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 132 + HA GLN 133 OK 98 98 100 100 2.4-4.0 9685/9666=95...(23) Violated in 0 structures by 0.00 A. Peak 9624 from aliabs.peaks (0.84, 1.48, 17.85 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - QB ALA 134 far 0 71 0 - 5.6-6.4 Violated in 20 structures by 1.91 A. Peak 9626 from aliabs.peaks (1.28, 1.54, 18.21 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.28: HB2 LEU 132 + QB ALA 135 OK 28 93 30 99 4.3-4.8 2.9/4586=60, 3.2/9628=59...(14) Violated in 20 structures by 1.03 A. Peak 9627 from aliabs.peaks (0.81, 1.54, 18.21 ppm; 2.69 A): 1 out of 4 assignments used, quality = 0.92: QG1 VAL 80 + QB ALA 135 OK 92 100 100 92 1.8-2.7 8765/8848=30...(21) QD1 LEU 79 - QB ALA 135 far 5 99 5 - 3.5-5.4 QD2 LEU 126 - QB ALA 135 far 0 100 0 - 7.7-10.4 QG2 THR 74 - QB ALA 135 far 0 99 0 - 8.8-9.6 Violated in 1 structures by 0.00 A. Peak 9628 from aliabs.peaks (0.60, 1.54, 18.21 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + QB ALA 135 OK 100 100 100 100 2.5-3.3 10421=58, 10004/10317=51...(21) Violated in 5 structures by 0.03 A. Peak 9632 from aliabs.peaks (0.62, 4.28, 54.31 ppm; 5.48 A): 1 out of 4 assignments used, quality = 0.62: QD1 LEU 132 + HA ALA 135 OK 62 62 100 100 5.1-5.9 9628/2.1=96, 9631/2.8=85...(14) QG1 VAL 71 - HA LEU 95 far 0 71 0 - 6.5-8.5 QD2 LEU 79 - HA ALA 135 far 0 61 0 - 7.6-9.0 QD1 LEU 66 - HA LEU 95 far 0 89 0 - 8.3-10.6 Violated in 10 structures by 0.08 A. Peak 9637 from aliabs.peaks (1.66, 1.48, 17.85 ppm; 3.38 A): 0 out of 3 assignments used, quality = 0.00: HG13 ILE 136 - QB ALA 134 far 0 100 0 - 7.3-7.9 HG2 ARG 140 - QB ALA 134 far 0 99 0 - 7.8-8.3 HG3 ARG 141 - QB ALA 134 far 0 83 0 - 7.8-11.0 Violated in 20 structures by 3.42 A. Peak 9638 from aliabs.peaks (2.13, 1.48, 17.85 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: HB3 GLN 133 + QB ALA 134 OK 96 96 100 100 3.9-4.1 4.5/7723=54...(24) HB2 GLN 133 - QB ALA 134 far 0 97 0 - 5.1-5.4 HG2 GLU 81 - QB ALA 134 far 0 81 0 - 9.3-11.6 Violated in 15 structures by 0.06 A. Peak 9639 from aliabs.peaks (2.27, 1.48, 17.85 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.55: HG2 GLU 131 + QB ALA 134 OK 55 100 55 100 3.3-5.3 1.8/9640=85...(8) HG3 PRO 129 - QB ALA 134 far 0 97 0 - 7.9-9.1 HG3 GLU 81 - QB ALA 134 far 0 85 0 - 9.1-10.6 HG3 GLU 142 - QB ALA 134 far 0 100 0 - 9.5-12.9 HG2 MET 113 - QB ALA 134 far 0 76 0 - 9.9-11.4 HB3 MET 113 - QB ALA 134 far 0 100 0 - 9.9-11.8 Violated in 15 structures by 0.69 A. Peak 9640 from aliabs.peaks (2.43, 1.48, 17.85 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.45: HG3 GLU 131 + QB ALA 134 OK 45 78 60 95 3.4-5.3 1.8/9639=62...(8) HG3 GLN 133 - QB ALA 134 far 5 92 5 - 4.4-5.4 HG2 GLN 133 - QB ALA 134 far 0 93 0 - 5.0-5.8 Violated in 17 structures by 0.72 A. Peak 9641 from aliabs.peaks (2.76, 1.48, 17.85 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.95: HB3 ASP 137 + QB ALA 134 OK 95 100 95 100 4.0-4.6 4573/2.1=72...(13) HG3 MET 113 - QB ALA 134 far 0 95 0 - 9.0-11.6 Violated in 20 structures by 0.61 A. Peak 9643 from aliabs.peaks (1.76, 1.54, 18.21 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: HB ILE 83 + QB ALA 135 OK 100 100 100 100 1.9-2.5 2.1/10017=79...(22) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 5.9-6.9 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 9644 from aliabs.peaks (1.92, 1.54, 18.21 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.91: HG13 ILE 83 + QB ALA 135 OK 91 96 95 100 4.0-4.8 2.1/10317=80...(22) HB ILE 136 - QB ALA 135 far 9 87 10 - 4.5-4.9 HB3 LEU 132 - QB ALA 135 far 0 81 0 - 4.9-5.4 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 7.4-8.0 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 7.7-8.8 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.3-9.4 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 8.8-9.3 Violated in 20 structures by 0.61 A. Peak 9645 from aliabs.peaks (2.80, 1.54, 18.21 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.98: HB3 ASN 84 + QB ALA 135 OK 94 95 100 100 3.4-4.8 3.5/8848=75, 3.5/8845=71...(13) HB2 ASN 139 + QB ALA 135 OK 57 78 75 97 4.9-5.7 3.5/9732=58, 3.5/9735=51...(10) HB3 ASN 139 - QB ALA 135 far 0 100 0 - 6.1-6.9 HB2 ASN 128 - QB ALA 135 far 0 100 0 - 7.0-9.7 HB2 ASN 130 - QB ALA 135 far 0 89 0 - 7.7-8.4 HE3 LYS 114 - QB ALA 135 far 0 93 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 9646 from aliabs.peaks (3.14, 1.54, 18.21 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.98: HA VAL 80 + QB ALA 135 OK 98 99 100 100 2.4-3.1 3.2/9627=67...(22) HD2 ARG 109 - QB ALA 135 far 0 65 0 - 4.8-7.2 HA LEU 79 - QB ALA 135 far 0 100 0 - 6.0-6.7 HB3 PHE 106 - QB ALA 135 far 0 89 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 9648 from aliabs.peaks (2.42, 4.21, 54.28 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 133 + HA ALA 134 OK 100 100 100 100 3.4-4.7 9602=54, 10428/2.1=51...(23) HG2 GLN 133 + HA ALA 134 OK 95 100 95 100 4.7-5.6 ~9638=51, 1.8/9602=49...(23) Violated in 0 structures by 0.00 A. Peak 9649 from aliabs.peaks (2.15, 4.21, 54.28 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HA ALA 134 OK 99 99 100 100 4.0-4.4 9638/2.1=83...(23) HB2 GLN 133 + HA ALA 134 OK 99 99 100 100 5.5-5.6 ~9638=73, ~9638=70...(25) Violated in 0 structures by 0.00 A. Peak 9650 from aliabs.peaks (1.18, 4.21, 54.28 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9651 from aliabs.peaks (0.85, 4.21, 54.28 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - HA ALA 134 far 0 98 0 - 6.2-7.4 Violated in 20 structures by 2.19 A. Peak 9653 from aliabs.peaks (3.83, 1.54, 18.21 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 133 + QB ALA 135 OK 99 99 100 100 4.7-4.9 9666/9689=73...(15) HB2 SER 127 - QB ALA 135 far 0 97 0 - 5.8-7.0 HA THR 110 - QB ALA 135 far 0 89 0 - 8.3-9.2 Violated in 20 structures by 0.59 A. Peak 9654 from aliabs.peaks (3.69, 1.54, 18.21 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.98: HA ILE 136 + QB ALA 135 OK 90 90 100 100 3.7-3.9 2.9/7745=74, 9693=74...(17) HA ILE 83 + QB ALA 135 OK 84 89 95 100 4.1-5.0 3.2/10017=72...(18) Violated in 0 structures by 0.00 A. Peak 9655 from aliabs.peaks (2.14, 1.54, 18.21 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLN 133 - QB ALA 135 far 0 100 0 - 6.1-6.3 HB2 GLN 133 - QB ALA 135 far 0 100 0 - 6.3-6.5 HG2 GLU 81 - QB ALA 135 far 0 98 0 - 6.3-8.1 HB VAL 73 - QB ALA 135 far 0 76 0 - 9.8-10.4 Violated in 20 structures by 1.41 A. Peak 9666 from aliabs.peaks (3.84, 0.78, 13.00 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 133 + QD1 ILE 136 OK 100 100 100 100 1.8-2.5 9618=72, 4528/2.5=49...(23) HA THR 110 - QD1 ILE 136 far 0 76 0 - 4.8-6.1 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 7.2-8.7 HD2 PRO 118 - QD1 ILE 136 far 0 92 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 9667 from aliabs.peaks (4.09, 0.78, 13.00 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 132 + QD1 ILE 136 OK 93 93 100 100 3.3-3.9 4511/9685=73...(13) HB THR 110 - QD1 ILE 136 far 0 90 0 - 6.8-8.4 HD3 PRO 118 - QD1 ILE 136 far 0 100 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 9668 from aliabs.peaks (3.33, 0.78, 13.00 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 136 OK 100 100 100 100 2.0-4.4 1.8/9669=83, 9275=60...(30) HB2 TRP 88 - QD1 ILE 136 far 0 97 0 - 9.1-11.4 Violated in 4 structures by 0.05 A. Peak 9669 from aliabs.peaks (3.09, 0.78, 13.00 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.55: HD2 ARG 109 + QD1 ILE 136 OK 55 65 85 98 2.6-4.7 1.8/9668=64...(24) HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 7.7-12.1 HA ALA 105 - QD1 ILE 136 far 0 85 0 - 8.6-11.8 HB3 TRP 88 - QD1 ILE 136 far 0 95 0 - 9.0-11.6 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 9.0-10.9 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 9.0-11.9 Violated in 14 structures by 0.39 A. Peak 9670 from aliabs.peaks (2.73, 0.78, 13.00 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.97: HG3 MET 113 + QD1 ILE 136 OK 96 96 100 100 3.2-5.6 3.3/9331=92...(18) HB3 ASP 137 + QD1 ILE 136 OK 35 78 45 100 5.1-6.3 3.8/7765=70...(19) HE2 LYS 114 - QD1 ILE 136 far 0 65 0 - 6.6-11.3 HB2 ASN 84 - QD1 ILE 136 far 0 96 0 - 7.3-10.1 HB3 GLU 120 - QD1 ILE 136 far 0 97 0 - 7.8-11.6 HB3 CYS 121 - QD1 ILE 136 far 0 65 0 - 9.2-12.2 Violated in 5 structures by 0.02 A. Peak 9671 from aliabs.peaks (2.42, 0.78, 13.00 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.5-4.6 4.0/9666=59, 10306=57...(19) HG2 GLN 133 + QD1 ILE 136 OK 30 100 30 100 4.7-5.8 4.0/9666=59...(18) QE MET 46 - QD1 ILE 136 far 0 100 0 - 9.4-10.6 HB3 PRO 118 - QD1 ILE 136 far 0 99 0 - 9.7-12.3 Violated in 6 structures by 0.03 A. Peak 9672 from aliabs.peaks (2.17, 0.78, 13.00 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.81: HB2 GLN 133 + QD1 ILE 136 OK 60 60 100 100 3.7-4.6 3.0/9666=71, 2.9/9671=43...(26) HB3 GLN 133 + QD1 ILE 136 OK 53 63 85 100 4.3-5.1 3.0/9666=71, 2.9/9671=43...(26) HB2 MET 113 - QD1 ILE 136 far 12 83 15 - 4.3-5.4 HB3 LYS 86 - QD1 ILE 136 far 0 93 0 - 8.9-13.0 HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 9.1-9.9 HG2 GLU 81 - QD1 ILE 136 far 0 85 0 - 9.6-12.0 Violated in 3 structures by 0.04 A. Peak 9673 from aliabs.peaks (2.40, 1.67, 28.66 ppm; 4.77 A): 1 out of 15 assignments used, quality = 0.45: HG3 GLN 47 + HD2 LYS 48 OK 45 66 70 98 3.5-7.5 9822/3.0=41...(17) HG2 GLN 47 - HD2 LYS 48 poor 16 66 25 - 3.4-7.9 HG3 GLN 47 - HD3 LYS 48 poor 15 62 25 - 5.0-7.0 HG2 GLN 47 - HD3 LYS 48 poor 12 62 20 - 5.0-7.6 HG3 GLN 133 - HG13 ILE 136 far 0 85 0 - 5.9-6.7 HG2 MET 46 - HD2 LYS 48 far 0 95 0 - 7.0-10.0 HG2 MET 46 - HD3 LYS 48 far 0 92 0 - 7.2-10.6 HG2 GLN 133 - HG13 ILE 136 far 0 83 0 - 7.3-8.2 HB ILE 91 - HD3 LYS 93 far 0 94 0 - 7.4-9.9 QE MET 46 - HD3 LYS 48 far 0 69 0 - 8.1-10.7 QE MET 46 - HD2 LYS 48 far 0 73 0 - 8.1-10.0 HB3 PRO 118 - HD2 LYS 48 far 0 86 0 - 8.2-12.2 HB3 PRO 118 - HD3 LYS 48 far 0 82 0 - 8.2-11.5 HG2 MET 59 - HD3 LYS 93 far 0 95 0 - 9.1-14.6 HG3 MET 59 - HD3 LYS 93 far 0 95 0 - 10.0-14.6 Violated in 15 structures by 0.78 A. Peak 9676 from aliabs.peaks (2.71, 0.89, 16.73 ppm; 4.39 A): 1 out of 8 assignments used, quality = 0.79: HB2 ASP 137 + QG2 ILE 136 OK 79 93 85 100 4.4-5.4 3.0/9679=78...(19) HB3 TYR 115 - QG2 ILE 56 far 0 45 0 - 5.4-8.7 HB3 ASP 13 - QG2 ILE 101 far 0 62 0 - 5.5-22.6 HB3 ASP 13 - QG2 ILE 56 far 0 54 0 - 7.8-15.0 HB2 PHE 43 - QG2 ILE 56 far 0 39 0 - 7.9-10.1 HB3 TYR 70 - QG2 ILE 56 far 0 45 0 - 8.9-11.7 HB2 ASN 84 - QG2 ILE 136 far 0 92 0 - 9.3-10.6 HB3 MET 46 - QG2 ILE 56 far 0 51 0 - 9.8-12.3 Violated in 20 structures by 0.35 A. Peak 9677 from aliabs.peaks (2.14, 0.89, 16.73 ppm; 4.39 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 111 - QG2 ILE 56 far 3 54 5 - 5.2-7.8 HG2 GLN 111 - QG2 ILE 101 far 0 62 0 - 5.7-9.1 HB VAL 53 - QG2 ILE 56 far 0 56 0 - 5.8-8.1 HB2 GLN 133 - QG2 ILE 136 far 0 100 0 - 6.0-6.6 HG LEU 29 - QG2 ILE 56 far 0 48 0 - 6.3-8.3 HB3 GLN 133 - QG2 ILE 136 far 0 100 0 - 6.5-6.8 HG2 GLN 111 - QG2 ILE 136 far 0 96 0 - 9.2-11.3 Violated in 20 structures by 0.53 A. Peak 9679 from aliabs.peaks (4.46, 0.89, 16.73 ppm; 3.50 A): 2 out of 7 assignments used, quality = 0.98: HA ASP 137 + QG2 ILE 136 OK 97 97 100 100 3.3-3.7 9705=81, 2.9/7762=60...(33) HA SER 103 + QG2 ILE 101 OK 36 66 60 90 3.6-5.7 10186/9189=35...(15) HA ILE 58 - QG2 ILE 56 poor 15 35 75 60 3.2-4.8 3.0/8271=28...(8) HB THR 18 - QG2 ILE 56 far 0 35 0 - 5.3-15.7 HA ILE 58 - QG2 ILE 101 far 0 40 0 - 6.8-10.0 HA ASN 84 - QG2 ILE 136 far 0 65 0 - 7.6-8.8 HA SER 103 - QG2 ILE 136 far 0 99 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 9681 from aliabs.peaks (0.60, 3.71, 64.37 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HA ILE 136 OK 100 100 100 100 4.5-5.2 9685/4636=93...(16) Violated in 14 structures by 0.22 A. Peak 9682 from aliabs.peaks (0.60, 1.93, 37.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HB ILE 136 OK 100 100 100 100 3.6-4.5 9684/2.9=100...(26) Violated in 0 structures by 0.00 A. Peak 9683 from aliabs.peaks (0.60, 0.89, 16.73 ppm; 3.45 A): 2 out of 3 assignments used, quality = 0.59: QD1 LEU 66 + QG2 ILE 56 OK 41 61 70 97 2.7-5.5 2.1/9901=64, 9892=50...(22) QD1 LEU 132 + QG2 ILE 136 OK 30 100 30 100 4.1-4.7 9685/4617=75...(23) QD1 LEU 66 - QG2 ILE 101 far 0 69 0 - 8.8-10.5 Violated in 14 structures by 0.30 A. Peak 9684 from aliabs.peaks (0.60, 1.67, 28.66 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + HG13 ILE 136 OK 100 100 100 100 2.7-3.7 10299=100, 9685/2.1=96...(25) QG1 VAL 71 - HD3 LYS 93 far 0 89 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 9685 from aliabs.peaks (0.59, 0.78, 13.00 ppm; 2.73 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.6-1.8 10420=54, 2.1/9686=50...(23) QD1 LEU 66 - QD1 ILE 136 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9686 from aliabs.peaks (0.41, 0.78, 13.00 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 2.8-3.5 9595=86, 2.1/9685=72...(33) QG2 VAL 82 - QD1 ILE 136 far 0 57 0 - 7.5-9.2 Violated in 11 structures by 0.10 A. Peak 9687 from aliabs.peaks (0.39, 0.89, 16.73 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 132 - QG2 ILE 136 far 0 76 0 - 5.5-6.2 Violated in 20 structures by 1.54 A. Peak 9688 from aliabs.peaks (1.37, 0.78, 13.00 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.9-3.5 2.1/9685=73, 2.1/9686=64...(25) HB2 ARG 109 - QD1 ILE 136 far 4 83 5 - 3.6-7.3 HB VAL 82 - QD1 ILE 136 far 0 78 0 - 6.9-9.0 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.2-12.4 Violated in 1 structures by 0.02 A. Peak 9689 from aliabs.peaks (1.53, 0.78, 13.00 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 135 + QD1 ILE 136 OK 99 99 100 100 2.7-3.9 10964/2.1=64...(20) HB3 LEU 79 - QD1 ILE 136 far 0 87 0 - 4.9-7.5 HG3 LYS 85 - QD1 ILE 136 far 0 100 0 - 9.5-12.4 Violated in 6 structures by 0.10 A. Peak 9692 from aliabs.peaks (1.33, 3.71, 64.37 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.99: HG12 ILE 83 + HA ILE 136 OK 99 99 100 99 3.8-5.1 3.2/10658=75...(13) HG LEU 79 - HA ILE 136 far 0 85 0 - 7.2-9.6 Violated in 3 structures by 0.01 A. Peak 9693 from aliabs.peaks (1.52, 3.71, 64.37 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 135 + HA ILE 136 OK 95 95 100 100 3.7-3.9 7745/2.9=83...(17) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 9703 from aliabs.peaks (1.75, 4.47, 56.38 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.90: HG3 ARG 140 + HA ASP 137 OK 90 90 100 100 2.0-4.4 1.8/9704=76, 10498=74...(17) HB3 ARG 144 - HA ASP 137 far 0 68 0 - 7.2-16.8 HB ILE 83 - HA ASP 137 far 0 92 0 - 8.8-9.9 Violated in 15 structures by 0.11 A. Peak 9704 from aliabs.peaks (1.66, 4.47, 56.38 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.99: HG2 ARG 140 + HA ASP 137 OK 99 99 100 100 2.0-2.9 10372=95, 1.8/9703=76...(20) HG3 ARG 141 - HA ASP 137 far 4 81 5 - 4.7-8.0 HG13 ILE 136 - HA ASP 137 far 0 100 0 - 6.5-6.7 HB2 ARG 145 - HA ASP 137 far 0 99 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 9705 from aliabs.peaks (0.89, 4.47, 56.38 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 136 + HA ASP 137 OK 99 99 100 100 3.3-3.7 9679=97, 7762/2.9=64...(33) QG2 ILE 83 - HA ASP 137 far 0 81 0 - 6.0-7.0 QG2 VAL 80 - HA ASP 137 far 0 83 0 - 9.7-9.9 Violated in 1 structures by 0.00 A. Peak 9706 from aliabs.peaks (1.91, 2.76, 40.38 ppm; 5.01 A): 2 out of 10 assignments used, quality = 0.95: HB ILE 136 + HB3 ASP 137 OK 81 81 100 100 4.5-5.6 2.1/9708=81...(19) HB2 ARG 140 + HB3 ASP 137 OK 76 95 80 100 4.7-7.3 4712/3.0=77, ~4722=61...(21) HB3 ARG 141 - HB3 ASP 137 poor 17 68 25 - 5.1-8.0 HB3 LYS 24 - HB3 ASP 16 far 2 41 5 - 5.1-20.6 HB2 GLN 62 - HB3 ASP 16 far 2 40 5 - 5.8-15.7 HB3 ARG 140 - HB3 ASP 137 far 0 78 0 - 6.3-7.5 HB2 MET 59 - HB3 ASP 16 far 0 51 0 - 6.7-17.4 HG3 PRO 12 - HB3 ASP 16 far 0 48 0 - 7.3-15.4 HB ILE 101 - HB3 ASP 16 far 0 47 0 - 8.0-22.0 HB3 LEU 132 - HB3 ASP 137 far 0 73 0 - 9.1-10.4 Violated in 3 structures by 0.02 A. Peak 9707 from aliabs.peaks (1.50, 2.76, 40.38 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 134 + HB3 ASP 137 OK 90 90 100 100 4.0-4.6 2.1/4573=91, 9641=85...(13) HG13 ILE 101 - HB3 ASP 16 far 0 49 0 - 8.1-20.0 HG3 PRO 57 - HB3 ASP 16 far 0 36 0 - 9.1-16.6 Violated in 2 structures by 0.01 A. Peak 9708 from aliabs.peaks (0.89, 2.76, 40.38 ppm; 5.12 A): 1 out of 9 assignments used, quality = 1.00: QG2 ILE 136 + HB3 ASP 137 OK 100 100 100 100 4.7-5.5 7762/7768=95...(20) QG2 ILE 101 - HB3 ASP 16 far 3 51 5 - 4.9-17.4 QG2 ILE 56 - HB3 ASP 16 far 0 51 0 - 6.2-12.0 QG2 ILE 83 - HB3 ASP 137 far 0 71 0 - 6.2-7.3 QD1 ILE 101 - HB3 ASP 16 far 0 51 0 - 7.2-18.0 QD1 LEU 97 - HB3 ASP 16 far 0 50 0 - 7.7-17.3 QG2 VAL 80 - HB3 ASP 137 far 0 90 0 - 8.5-9.5 HB2 LEU 64 - HB3 ASP 16 far 0 24 0 - 9.4-18.2 QD1 LEU 64 - HB3 ASP 16 far 0 34 0 - 9.9-17.0 Violated in 11 structures by 0.18 A. Peak 9709 from aliabs.peaks (1.90, 2.69, 40.38 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.81: HB2 ARG 140 + HB2 ASP 137 OK 59 73 80 100 4.1-6.8 ~4722=64, ~4650=62...(20) HB3 ARG 140 + HB2 ASP 137 OK 53 97 55 100 5.3-7.1 4722/4645=83, ~4712=64...(18) HB3 ARG 141 - HB2 ASP 137 poor 18 92 20 - 4.6-8.0 Violated in 4 structures by 0.17 A. Peak 9710 from aliabs.peaks (1.47, 2.69, 40.38 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.55: QB ALA 134 + HB2 ASP 137 OK 55 92 60 100 4.4-5.6 2.1/4651=90, 10323=87...(11) Violated in 20 structures by 0.74 A. Peak 9711 from aliabs.peaks (0.88, 2.69, 40.38 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.90: QG2 ILE 136 + HB2 ASP 137 OK 90 90 100 100 4.4-5.4 9705/4645=86...(20) QG2 ILE 83 - HB2 ASP 137 far 0 95 0 - 6.4-7.7 QG2 VAL 80 - HB2 ASP 137 far 0 63 0 - 8.7-10.1 Violated in 3 structures by 0.05 A. Peak 9713 from aliabs.peaks (3.23, 4.47, 56.38 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.88: HD3 ARG 140 + HA ASP 137 OK 72 97 75 100 3.1-5.2 2.9/9703=53, 2.9/9704=53...(17) HD2 ARG 140 + HA ASP 137 OK 58 97 60 100 3.6-5.2 2.9/9703=53, 2.9/9704=53...(17) HD2 ARG 141 - HA ASP 137 far 0 71 0 - 5.3-8.1 HD3 ARG 141 - HA ASP 137 far 0 81 0 - 6.5-8.6 Violated in 14 structures by 0.18 A. Peak 9715 from aliabs.peaks (3.19, 4.27, 60.21 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.64: HD2 ARG 141 + HA SER 138 OK 64 93 70 97 2.1-6.4 3.5/9717=61...(7) HD3 ARG 141 - HA SER 138 poor 17 87 20 - 3.6-6.6 HD2 ARG 140 - HA SER 138 far 0 63 0 - 6.6-9.2 HD3 ARG 140 - HA SER 138 far 0 63 0 - 7.5-9.2 HD3 ARG 144 - HA SER 138 far 0 100 0 - 8.7-17.2 HD2 ARG 144 - HA SER 138 far 0 100 0 - 9.1-17.2 Violated in 15 structures by 0.82 A. Peak 9716 from aliabs.peaks (2.68, 4.27, 60.21 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.96: HB2 ASP 137 + HA SER 138 OK 96 96 100 100 4.2-5.6 7778/2.9=88...(12) Violated in 17 structures by 0.53 A. Peak 9717 from aliabs.peaks (1.89, 4.27, 60.21 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HB3 ARG 141 + HA SER 138 OK 99 99 100 99 2.5-4.3 1.8/10344=74...(12) HB3 ARG 140 - HA SER 138 far 0 100 0 - 6.5-7.5 Violated in 1 structures by 0.02 A. Peak 9718 from aliabs.peaks (1.61, 4.27, 60.21 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 141 + HA SER 138 OK 99 99 100 100 3.4-4.3 2.8/9717=85...(12) HG3 ARG 144 - HA SER 138 far 0 100 0 - 8.3-15.6 HG2 ARG 144 - HA SER 138 far 0 97 0 - 8.5-15.8 Violated in 0 structures by 0.00 A. Peak 9719 from aliabs.peaks (2.77, 4.00, 62.89 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.96: HB3 ASP 137 + HB3 SER 138 OK 96 96 100 100 4.4-4.9 7779/4.0=72...(13) HB3 ASP 137 - HB2 SER 138 far 0 97 0 - 5.7-6.2 HB3 ASN 84 - HB2 SER 138 far 0 76 0 - 5.7-8.2 HB3 ASN 84 - HB3 SER 138 far 0 76 0 - 5.7-8.1 HG3 GLN 111 - HB2 SER 103 far 0 39 0 - 7.1-10.9 HB3 ASP 16 - HB2 SER 103 far 0 26 0 - 9.0-25.1 Violated in 5 structures by 0.02 A. Peak 9720 from aliabs.peaks (2.66, 4.00, 62.89 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.82: HB2 ASP 137 + HB2 SER 138 OK 57 57 100 100 6.1-7.4 ~9719=95, ~10470=85...(9) HB2 ASP 137 + HB3 SER 138 OK 57 57 100 100 5.0-6.3 1.8/9719=100...(13) Violated in 0 structures by 0.00 A. Peak 9721 from aliabs.peaks (1.51, 4.00, 62.89 ppm; 3.79 A): 1 out of 7 assignments used, quality = 0.56: QB ALA 135 + HB3 SER 138 OK 56 63 100 90 4.2-4.6 2.1/4585=35, ~4585=22...(16) QB ALA 134 - HB3 SER 138 poor 13 65 35 58 4.1-5.0 9699/4.0=28...(3) QB ALA 135 - HB2 SER 138 far 3 63 5 - 4.6-5.7 HG13 ILE 101 - HB3 SER 100 far 0 60 0 - 5.0-7.5 QB ALA 134 - HB2 SER 138 far 0 65 0 - 5.4-6.3 HG13 ILE 101 - HB2 SER 103 far 0 36 0 - 8.3-10.0 HG3 LYS 85 - HB2 SER 138 far 0 85 0 - 9.9-11.8 Violated in 20 structures by 0.53 A. Peak 9722 from aliabs.peaks (1.89, 4.00, 62.89 ppm; 5.12 A): 2 out of 14 assignments used, quality = 0.97: HB3 ARG 141 + HB2 SER 138 OK 95 100 95 100 4.8-6.2 9717/3.0=90, ~10344=63...(12) HB3 ARG 141 + HB3 SER 138 OK 45 100 45 100 5.2-6.8 9717/3.0=90, ~10344=63...(12) HB ILE 101 - HB3 SER 100 far 7 68 10 - 5.8-7.1 HB ILE 101 - HB2 SER 103 far 4 41 10 - 5.7-8.0 HB2 ARG 144 - HB2 SER 103 far 0 35 0 - 6.1-19.6 HB2 MET 59 - HB2 SER 103 far 0 33 0 - 7.0-12.8 HB3 ARG 140 - HB3 SER 138 far 0 100 0 - 8.0-9.0 HB3 ARG 140 - HB2 SER 138 far 0 100 0 - 8.3-9.0 HB3 GLN 111 - HB2 SER 103 far 0 46 0 - 8.3-10.4 HB3 ARG 89 - HB3 SER 100 far 0 73 0 - 8.6-15.6 HB2 GLN 62 - HB3 SER 100 far 0 75 0 - 8.8-17.4 HB3 LYS 93 - HB3 SER 100 far 0 77 0 - 9.2-15.8 HB3 ARG 140 - HB2 SER 103 far 0 48 0 - 9.4-13.3 HB3 LYS 85 - HB2 SER 138 far 0 71 0 - 9.9-11.5 Violated in 7 structures by 0.09 A. Peak 9723 from aliabs.peaks (0.87, 4.00, 62.89 ppm; 4.22 A): 4 out of 15 assignments used, quality = 0.92: QG2 ILE 83 + HB3 SER 138 OK 78 98 95 84 4.2-5.4 10017/9721=43...(9) QG2 ILE 83 + HB2 SER 138 OK 39 98 50 80 4.8-5.6 10363/10486=47...(7) QG2 ILE 101 + HB2 SER 103 OK 23 36 85 74 3.8-5.7 10604/4.6=43...(11) QD1 ILE 101 + HB3 SER 100 OK 21 57 40 92 3.9-7.9 9162/3.0=41, 9179=36...(12) QD1 ILE 101 - HB2 SER 103 far 0 34 0 - 5.8-8.6 QG2 ILE 101 - HB3 SER 100 far 0 60 0 - 6.1-7.1 QG2 ILE 136 - HB3 SER 138 far 0 83 0 - 6.2-6.6 QD1 LEU 97 - HB2 SER 103 far 0 33 0 - 6.4-10.1 QD2 LEU 97 - HB3 SER 100 far 0 51 0 - 6.5-11.4 QG2 ILE 136 - HB2 SER 138 far 0 83 0 - 6.6-7.5 QD1 LEU 97 - HB3 SER 100 far 0 55 0 - 7.2-11.1 QG2 ILE 136 - HB2 SER 103 far 0 34 0 - 7.6-10.3 QD2 LEU 97 - HB2 SER 103 far 0 30 0 - 7.8-12.2 QG2 ILE 83 - HB2 SER 103 far 0 45 0 - 8.4-11.3 QD1 LEU 64 - HB2 SER 103 far 0 46 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9729 from aliabs.peaks (0.86, 2.83, 39.01 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.98: QG2 ILE 83 + HB2 ASN 139 OK 98 99 100 99 2.8-3.7 9733/3.5=53...(14) HB3 LEU 42 - HB2 ASP 40 far 0 76 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 9740 from aliabs.peaks (1.56, 2.83, 39.01 ppm; 5.72 A): 4 out of 7 assignments used, quality = 0.96: QB ALA 135 + HB2 ASN 139 OK 83 83 100 100 4.9-5.7 9998/9729=84...(10) HG3 LYS 36 + HB2 ASP 40 OK 41 52 90 89 3.2-6.7 3.0/10283=77...(6) HG3 ARG 55 + HB3 ASN 54 OK 34 66 80 63 2.8-7.1 10617/4.5=34...(4) HG2 ARG 55 + HB3 ASN 54 OK 34 66 80 63 3.7-7.3 10617/4.5=35...(4) HG2 ARG 109 - HB2 ASN 139 lone 6 100 65 9 4.6-8.2 3082/10365=5, 9726/4.0=3 HG3 ARG 109 - HB2 ASN 139 lone 3 83 70 5 4.4-8.0 4235/10365=4 HB2 LEU 66 - HB2 ASP 40 far 0 56 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 9741 from aliabs.peaks (1.76, 2.83, 39.01 ppm; 5.28 A): 3 out of 9 assignments used, quality = 0.94: HG3 ARG 140 + HB2 ASN 139 OK 86 87 100 100 4.2-5.2 7827/4.6=67...(10) HB ILE 83 + HB2 ASN 139 OK 43 95 45 100 5.6-6.8 2.1/9729=95, 9734/3.5=69...(10) HD2 LYS 36 + HB2 ASP 40 OK 21 50 55 77 4.3-7.5 3.6/10283=63...(5) HB3 ARG 55 - HB3 ASN 54 poor 8 40 65 32 4.0-6.9 ~9860=15, 3.0/9740=10 HB3 ARG 144 - HB2 ASN 139 far 3 63 5 - 5.8-15.9 HG LEU 39 - HB2 ASP 40 far 0 71 0 - 6.5-6.8 HB2 PRO 12 - HB3 ASN 54 far 0 66 0 - 7.6-27.8 HB3 ARG 35 - HB2 ASP 40 far 0 78 0 - 7.8-9.4 HG LEU 66 - HB2 ASP 40 far 0 82 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 9742 from aliabs.peaks (1.92, 2.83, 39.01 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: HB2 ARG 140 + HB2 ASN 139 OK 99 99 100 100 4.3-5.1 7824/4.6=71...(16) HB ILE 136 + HB2 ASN 139 OK 50 92 55 100 5.4-6.0 3.0/4687=71...(18) HB3 PRO 52 - HB3 ASN 54 poor 15 53 40 70 4.4-7.5 ~11659=38, 10447/1.8=30...(7) HB3 ARG 140 - HB2 ASN 139 far 6 63 10 - 5.8-6.2 HG3 PRO 12 - HB3 ASN 54 far 3 66 5 - 5.4-29.3 HG2 PRO 12 - HB3 ASN 54 far 2 35 5 - 5.1-28.1 HG2 PRO 52 - HB3 ASN 54 far 0 51 0 - 6.2-9.5 HG13 ILE 83 - HB2 ASN 139 far 0 98 0 - 6.6-7.7 HB2 LYS 86 - HB2 ASN 139 far 0 100 0 - 7.3-8.5 HB3 LYS 24 - HB2 ASP 40 far 0 58 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 9754 from aliabs.peaks (4.25, 3.96, 45.14 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 142 + HA3 GLY 143 OK 99 100 100 99 4.4-4.6 7865/3.0=89...(9) HA ARG 141 - HA3 GLY 143 far 0 90 0 - 6.0-7.7 HA SER 138 - HA3 GLY 143 far 0 93 0 - 9.4-12.0 Violated in 15 structures by 0.05 A. Peak 9755 from aliabs.peaks (1.88, 3.96, 45.14 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 144 + HA3 GLY 143 OK 100 100 100 100 5.5-6.6 7878/3.5=100...(11) HB3 ARG 140 - HA3 GLY 143 poor 18 90 20 - 5.9-9.3 HB3 ARG 141 - HA3 GLY 143 far 14 96 15 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 9756 from aliabs.peaks (1.61, 3.96, 45.14 ppm; 6.09 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 144 + HA3 GLY 143 OK 100 100 100 100 4.3-6.9 3.9/10519=76, ~11637=64...(10) HG2 ARG 144 + HA3 GLY 143 OK 96 96 100 100 3.7-6.8 3.9/10519=76, ~11637=64...(10) HG2 ARG 141 - HA3 GLY 143 far 0 99 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 9757 from aliabs.peaks (6.94, 4.58, 55.86 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * HD2 HIS 10 + HA HIS 10 OK 99 100 100 99 2.1-3.9 4.6=81, 9758/6=74, 9759/5=71 Violated in 0 structures by 0.00 A. Peak 9758 from aliabs.peaks (6.95, 3.04, 30.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: HD2 HIS 10 + HB2 HIS 10 OK 97 100 100 97 2.7-3.7 4.0=77, 9759/1.8=68, 9757/6=52 Violated in 4 structures by 0.00 A. Peak 9759 from aliabs.peaks (6.95, 3.08, 30.34 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: HD2 HIS 10 + HB3 HIS 10 OK 99 99 100 99 3.7-3.9 4.0=90, 9758/1.8=79, 9757/5=58 Violated in 7 structures by 0.02 A. Peak 9760 from aliabs.peaks (3.75, 4.67, 52.83 ppm; 4.73 A): 0 out of 2 assignments used, quality = 0.00: QA GLY 2 - HA MET 11 far 0 100 0 - 6.8-27.7 HA2 GLY 15 - HA MET 11 far 0 97 0 - 8.9-14.3 Violated in 20 structures by 6.65 A. Peak 9762 from aliabs.peaks (3.02, 2.00, 16.84 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 10 - QE MET 11 far 0 65 0 - 5.8-8.1 HB3 ASP 65 - QE MET 59 far 0 36 0 - 6.2-9.1 Violated in 20 structures by 2.04 A. Peak 9763 from aliabs.peaks (2.71, 2.00, 16.84 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.54: HB3 ASP 13 + QE MET 11 OK 54 99 70 79 2.1-8.3 3.0/10590=49...(7) HB2 PHE 43 - QE MET 11 far 0 65 0 - 6.1-27.2 HB3 ASP 16 - QE MET 11 far 0 57 0 - 6.7-13.0 HB3 ASP 16 - QE MET 59 far 0 28 0 - 7.0-16.3 HB3 ASP 13 - QE MET 59 far 0 58 0 - 7.6-20.9 HB3 TYR 115 - QE MET 59 far 0 40 0 - 9.4-12.2 HB3 TYR 70 - QE MET 59 far 0 51 0 - 9.6-12.8 Violated in 17 structures by 0.97 A. Peak 9764 from aliabs.peaks (2.91, 2.00, 16.84 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.61: HE2 LYS 61 + QE MET 11 OK 44 99 65 69 1.9-20.0 10879/43=37...(7) HE3 LYS 61 + QE MET 11 OK 31 100 60 51 2.0-21.3 9858/10590=19...(6) HB3 HIS 14 - QE MET 11 far 0 95 0 - 5.4-10.1 HE2 LYS 61 - QE MET 59 far 0 59 0 - 9.6-12.7 HB3 HIS 14 - QE MET 59 far 0 54 0 - 9.8-16.7 HE3 LYS 61 - QE MET 59 far 0 61 0 - 9.8-12.5 Violated in 7 structures by 1.45 A. Peak 9769 from aliabs.peaks (7.30, 1.76, 31.89 ppm; 5.65 A): 1 out of 1 assignment used, quality = 0.73: HZ2 TRP 17 + HB2 PRO 12 OK 73 97 75 100 2.0-18.8 9771/1.8=88...(11) Violated in 8 structures by 1.34 A. Peak 9771 from aliabs.peaks (7.30, 2.24, 31.89 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.60: HZ2 TRP 17 + HB3 PRO 12 OK 60 92 65 100 2.1-19.7 11048/1.8=79...(11) Violated in 10 structures by 1.78 A. Peak 9772 from aliabs.peaks (3.60, 4.53, 53.36 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.93: HA LYS 61 + HA ASP 13 OK 89 99 90 100 2.4-21.1 3.0/8005=76, 3.0/8006=72...(13) HD2 PRO 12 + HA ASP 13 OK 36 90 40 99 4.7-6.4 8016/10590=54...(13) Violated in 3 structures by 0.04 A. Peak 9773 from aliabs.peaks (1.59, 4.53, 53.36 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.99: HD3 LYS 61 + HA ASP 13 OK 93 98 95 100 2.0-24.9 3.6/8005=59, 3.6/8006=56...(16) HD2 LYS 61 + HA ASP 13 OK 82 97 85 100 2.0-25.9 3.6/8005=59, 3.6/8006=56...(16) Violated in 1 structures by 0.92 A. Peak 9774 from aliabs.peaks (1.25, 4.53, 53.36 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.99: HG2 LYS 61 + HA ASP 13 OK 95 100 95 100 2.1-23.7 3.0/8005=77, 3.0/8006=73...(16) HG3 LYS 61 + HA ASP 13 OK 76 96 80 100 2.0-24.4 3.0/8005=77, 3.0/8006=73...(16) HG13 ILE 58 - HA ASP 13 far 0 100 0 - 6.3-15.9 HG12 ILE 101 - HA ASP 13 far 0 87 0 - 7.1-25.4 HG12 ILE 58 - HA ASP 13 far 0 98 0 - 7.8-15.2 QG2 THR 102 - HA ASP 13 far 0 85 0 - 8.5-23.7 Violated in 2 structures by 0.85 A. Peak 9775 from aliabs.peaks (2.29, 4.63, 54.27 ppm; 4.87 A): 3 out of 6 assignments used, quality = 0.79: HG2 GLU 90 + HA LEU 87 OK 62 63 100 99 2.9-5.4 8642/4.1=61, ~10973=60...(19) HG3 GLU 142 + HA ASN 139 OK 25 39 70 94 3.4-7.1 3.0/10378=68...(4) HG3 GLU 120 + HA ARG 124 OK 25 100 35 71 4.8-8.4 9494/10342=41...(8) HG2 GLU 120 - HA ARG 124 far 5 99 5 - 4.8-9.0 HG3 GLU 81 - HA LEU 87 far 0 79 0 - 8.0-11.6 HG3 GLU 75 - HA LEU 87 far 0 79 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 9776 from aliabs.peaks (4.04, 1.86, 29.45 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.67: HA GLN 25 + HB3 GLU 28 OK 67 81 90 93 2.7-5.9 8052/1.8=75...(6) HA LYS 24 - HB3 GLU 28 poor 16 90 30 60 5.2-7.2 8053/3.0=35...(4) HA LEU 26 - HB3 GLU 28 far 0 68 0 - 5.9-7.6 Violated in 12 structures by 0.28 A. Peak 9777 from aliabs.peaks (4.04, 2.16, 26.52 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.97: HA LEU 26 + HG LEU 29 OK 89 89 100 100 1.9-4.2 8060/2.1=82...(21) HA GLN 25 + HG LEU 29 OK 70 96 75 97 5.0-6.8 10940/2.1=44...(18) HA LYS 24 - HG LEU 29 far 0 99 0 - 7.0-9.9 HA VAL 63 - HG LEU 29 far 0 76 0 - 8.4-11.0 HA LYS 34 - HG LEU 29 far 0 60 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 9778 from aliabs.peaks (2.37, 0.98, 25.10 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.50: HG2 GLN 25 + QD1 LEU 29 OK 29 100 30 98 3.8-7.4 10532/2.1=43, ~8073=33...(23) HG3 GLN 25 + QD1 LEU 29 OK 29 60 50 97 3.2-6.3 10532/2.1=44, ~8073=33...(23) HG2 MET 59 - QD1 LEU 29 far 0 68 0 - 7.6-11.4 HG3 MET 59 - QD1 LEU 29 far 0 60 0 - 8.3-12.0 HG3 GLU 37 - QD1 LEU 29 far 0 97 0 - 8.3-12.3 Violated in 14 structures by 0.47 A. Peak 9779 from aliabs.peaks (1.81, 0.98, 25.10 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.96: HB3 MET 68 + QD1 LEU 29 OK 96 98 100 97 3.3-4.7 2.9/11531=43...(13) HG2 PRO 57 - QD1 LEU 29 far 0 93 0 - 6.7-9.7 HD3 LYS 36 - QD1 LEU 29 far 0 99 0 - 7.7-10.6 HB3 LEU 72 - QD1 LEU 29 far 0 100 0 - 7.8-9.6 HD2 LYS 34 - QD1 LEU 29 far 0 83 0 - 8.5-13.0 HB2 LYS 24 - QD1 LEU 29 far 0 100 0 - 8.5-9.6 HD3 LYS 34 - QD1 LEU 29 far 0 95 0 - 9.7-12.6 Violated in 3 structures by 0.05 A. Peak 9781 from aliabs.peaks (2.44, 4.64, 52.22 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 33 + HA ASP 32 OK 100 100 100 100 5.5-5.6 3.0/423=97, 3.0/425=97...(15) HG3 GLU 28 - HA ASP 32 far 0 85 0 - 8.1-11.6 HG2 MET 68 - HA ASP 32 far 0 100 0 - 9.0-11.4 Violated in 20 structures by 0.40 A. Peak 9782 from aliabs.peaks (2.09, 4.64, 52.22 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 33 + HA ASP 32 OK 100 100 100 100 4.4-4.5 2.3/423=83, 2.3/425=83...(18) HG2 PRO 33 + HA ASP 32 OK 97 97 100 100 4.4-4.5 2.3/423=83, 2.3/425=83...(17) HA ARG 35 - HA ASP 32 far 0 85 0 - 6.6-7.7 HB3 LYS 36 - HA ASP 32 far 0 96 0 - 6.7-8.8 Violated in 20 structures by 0.09 A. Peak 9783 from aliabs.peaks (2.03, 4.64, 52.22 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 33 + HA ASP 32 OK 100 100 100 100 4.8-4.8 10520=100, 3.0/423=94...(16) HB3 LYS 34 - HA ASP 32 far 0 100 0 - 7.0-7.6 HB2 GLU 37 - HA ASP 32 far 0 99 0 - 8.0-9.3 HB3 GLU 37 - HA ASP 32 far 0 97 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 9784 from aliabs.peaks (2.07, 2.89, 42.22 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 35 + HB3 ASP 32 OK 100 100 100 100 3.9-6.4 ~10796=93, 3.0/11169=93...(11) HG3 PRO 33 + HB3 ASP 32 OK 83 83 100 100 5.2-6.7 ~423=93, ~425=93...(25) HB2 PRO 33 + HB3 ASP 32 OK 60 60 100 100 5.7-7.1 4.3/10819=87, ~423=86...(20) Violated in 0 structures by 0.00 A. Peak 9785 from aliabs.peaks (2.07, 2.69, 42.22 ppm; 4.66 A): 3 out of 4 assignments used, quality = 0.98: HA ARG 35 + HB2 ASP 32 OK 94 100 95 99 4.3-5.8 2.8/10813=49...(12) HG2 PRO 33 + HB2 ASP 32 OK 59 65 90 100 4.2-6.0 2.3/10989=70, ~423=53...(24) HG3 PRO 33 + HB2 ASP 32 OK 32 90 35 100 5.2-6.6 2.3/10989=70, ~423=53...(24) HB3 LYS 36 - HB2 ASP 32 far 0 60 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 9786 from aliabs.peaks (2.69, 4.05, 51.07 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.7-4.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 9787 from aliabs.peaks (2.91, 4.05, 51.07 ppm; 6.39 A): 1 out of 1 assignment used, quality = 0.87: HB3 ASP 32 + HD2 PRO 33 OK 87 87 100 100 2.6-4.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 9788 from aliabs.peaks (2.69, 4.09, 51.07 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD3 PRO 33 OK 100 100 100 100 4.0-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 9789 from aliabs.peaks (2.90, 4.09, 51.07 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.96: HB3 ASP 32 + HD3 PRO 33 OK 96 96 100 100 4.0-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 9790 from aliabs.peaks (1.82, 4.41, 64.61 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.98: HD3 LYS 36 + HA PRO 33 OK 98 100 100 98 2.1-4.9 6208/10787=66...(11) HD2 LYS 34 - HA PRO 33 far 3 60 5 - 4.9-6.9 HD3 LYS 34 - HA PRO 33 far 0 78 0 - 5.8-7.7 Violated in 1 structures by 0.01 A. Peak 9791 from aliabs.peaks (4.63, 4.41, 64.61 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.97: HA ASP 32 + HA PRO 33 OK 97 97 100 100 4.4-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 9792 from aliabs.peaks (1.49, 2.09, 27.24 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.97: HG2 LYS 34 + HG3 PRO 33 OK 89 89 100 100 3.9-5.9 ~10523=53, 11479/1.8=50...(27) HG2 LYS 34 + HG2 PRO 33 OK 74 74 100 100 2.1-4.3 6166/6159=55, ~10523=53...(25) Violated in 0 structures by 0.00 A. Peak 9793 from aliabs.peaks (1.65, 2.09, 27.24 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.92: HG3 LYS 34 + HG3 PRO 33 OK 78 78 100 100 4.1-5.7 ~10523=48, ~11479=44...(30) HG3 LYS 34 + HG2 PRO 33 OK 64 64 100 100 2.4-4.2 1.8/11479=57, ~10523=48...(28) Violated in 0 structures by 0.00 A. Peak 9794 from aliabs.peaks (6.97, 1.51, 25.32 ppm; 4.77 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - HG2 LYS 34 far 0 100 0 - 6.9-8.2 Violated in 20 structures by 2.86 A. Peak 9795 from aliabs.peaks (7.07, 1.51, 25.32 ppm; 5.43 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 67 + HG2 LYS 34 OK 96 97 100 99 3.8-6.0 9800/2.9=83...(4) QD TYR 70 - HG2 LYS 34 far 0 93 0 - 8.8-12.9 Violated in 6 structures by 0.08 A. Peak 9796 from aliabs.peaks (7.06, 1.96, 31.69 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 67 + HB2 LYS 34 OK 99 100 100 99 2.0-3.4 10804/6164=84...(6) QD TYR 70 - HB2 LYS 34 far 0 83 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 9797 from aliabs.peaks (6.97, 1.63, 25.32 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 38 - HG3 LYS 34 far 0 99 0 - 6.7-8.2 Violated in 20 structures by 2.70 A. Peak 9798 from aliabs.peaks (7.10, 1.63, 25.32 ppm; 5.20 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 45 - HG3 LYS 48 poor 18 67 50 53 4.7-8.2 4.7/10671=42...(3) QD TYR 70 - HG3 LYS 34 far 0 89 0 - 8.5-12.8 H MET 68 - HG3 LYS 34 far 0 100 0 - 9.5-13.1 Violated in 14 structures by 1.12 A. Peak 9799 from aliabs.peaks (2.38, 4.07, 57.19 ppm; 4.25 A): 3 out of 4 assignments used, quality = 0.96: HG3 GLU 37 + HA LYS 34 OK 81 100 85 96 1.8-5.6 1.8/10918=81...(9) HG3 GLN 25 + HA LEU 26 OK 56 72 80 97 3.0-5.8 2.9/10917=29, 227=28...(25) HG2 GLN 25 + HA LEU 26 OK 52 77 70 97 3.6-6.2 219=29, 2.9/10917=29...(24) HG2 MET 59 - HA LEU 26 far 0 77 0 - 9.6-14.2 Violated in 1 structures by 0.00 A. Peak 9800 from aliabs.peaks (7.08, 1.79, 28.26 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 67 - HD3 LYS 34 poor 19 81 30 80 4.3-6.8 9795/2.9=47, 9796/3.4=40...(7) QE PHE 67 - HD2 LYS 34 far 9 87 10 - 4.7-7.2 QD TYR 70 - HD3 LYS 34 far 0 96 0 - 7.8-13.4 QD TYR 70 - HD2 LYS 34 far 0 99 0 - 9.3-13.7 Violated in 19 structures by 0.67 A. Peak 9801 from aliabs.peaks (7.09, 2.07, 58.34 ppm; 6.27 A): 1 out of 2 assignments used, quality = 0.59: H MET 68 + HA ARG 35 OK 59 97 70 87 5.9-7.5 4.8/9778=67...(5) QD TYR 70 - HA ARG 35 far 10 98 10 - 6.1-8.8 Violated in 17 structures by 0.66 A. Peak 9802 from aliabs.peaks (6.98, 2.07, 58.34 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 38 + HA ARG 35 OK 99 99 100 100 2.2-4.0 6260/6252=83...(14) QE PHE 43 - HA ARG 35 far 0 100 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 9803 from aliabs.peaks (6.84, 2.07, 58.34 ppm; 6.07 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 67 + HA ARG 35 OK 97 97 100 100 1.9-2.3 2.2/9776=97...(11) HZ PHE 23 - HA ARG 35 far 0 73 0 - 8.4-19.1 Violated in 0 structures by 0.00 A. Peak 9804 from aliabs.peaks (7.08, 3.86, 59.44 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.61: QE PHE 67 + HA LYS 36 OK 61 83 100 73 6.6-7.7 9776/4.9=47...(5) QD TYR 70 - HA LYS 36 far 0 100 0 - 9.4-11.8 H MET 68 - HA LYS 36 far 0 76 0 - 9.4-10.4 Violated in 17 structures by 0.33 A. Peak 9805 from aliabs.peaks (6.66, 1.40, 25.32 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.78: QE TYR 27 + HG2 LYS 36 OK 78 78 100 100 2.0-4.8 2.2/10794=76...(26) Violated in 0 structures by 0.00 A. Peak 9806 from aliabs.peaks (6.64, 1.58, 25.32 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 9807 from aliabs.peaks (0.72, 2.26, 36.00 ppm; 3.15 A): 3 out of 4 assignments used, quality = 0.82: QD2 LEU 87 + HG3 GLU 90 OK 67 99 70 96 1.9-4.5 8898/3.0=40...(23) QD2 LEU 87 + HG2 GLU 90 OK 30 71 45 94 2.9-4.6 8898/3.0=40, 8899/1.8=40...(23) QD1 LEU 87 + HG3 GLU 90 OK 24 99 25 95 2.8-6.3 3.2/10973=38...(25) QD1 LEU 87 - HG2 GLU 90 poor 14 71 20 - 3.5-6.4 Violated in 10 structures by 0.04 A. Peak 9808 from aliabs.peaks (0.34, 2.26, 36.00 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HG3 GLU 90 OK 99 99 100 99 4.1-5.0 10077/3.0=56...(13) QD1 ILE 91 + HG2 GLU 90 OK 70 71 100 97 4.0-5.2 10077/3.0=56...(12) Violated in 0 structures by 0.00 A. Peak 9809 from aliabs.peaks (6.29, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 38 + HA PHE 38 OK 99 99 100 100 4.5-5.3 4.7=100 QE PHE 38 - HA GLU 120 poor 15 53 100 28 4.0-7.5 3985/4.9=14, 4765=11...(4) Violated in 0 structures by 0.00 A. Peak 9810 from aliabs.peaks (7.06, 2.77, 39.24 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 67 + HB2 PHE 38 OK 99 100 100 99 2.7-5.5 8109/1.8=82, 2.2/8108=63...(8) QD TYR 70 - HB2 PHE 38 poor 20 78 25 - 5.7-7.4 QE PHE 67 - HB3 ASP 40 far 0 80 0 - 8.5-10.6 Violated in 2 structures by 0.02 A. Peak 9811 from aliabs.peaks (3.85, 0.03, 26.33 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 36 + QD1 LEU 39 OK 99 99 100 100 2.7-3.7 8104=97, 6253/6267=61...(23) HA LEU 66 + QD1 LEU 39 OK 78 92 85 100 5.3-5.8 8117/2.1=76, ~11496=52...(26) HA MET 68 - QD1 LEU 39 far 0 99 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 9812 from aliabs.peaks (7.03, 0.03, 26.33 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.72: QE PHE 67 + QD1 LEU 39 OK 72 76 100 94 4.9-6.0 9776/8100=46, ~10941=44...(8) HZ PHE 67 - QD1 LEU 39 far 0 83 0 - 6.6-7.8 Violated in 11 structures by 0.11 A. Peak 9813 from aliabs.peaks (2.40, 4.16, 62.77 ppm; 4.43 A): 2 out of 9 assignments used, quality = 0.70: HG3 GLN 47 + HB3 SER 44 OK 55 85 65 99 4.0-6.1 9817/3.0=38, 3.0/8168=31...(18) HG2 GLN 47 + HB3 SER 44 OK 34 85 40 99 3.8-7.4 9817/3.0=32, 3.0/8168=31...(17) HG3 GLN 47 - HB2 SER 44 poor 17 85 20 - 4.6-7.3 HG2 GLN 47 - HB2 SER 44 far 13 85 15 - 4.6-7.8 HG2 MET 46 - HB2 SER 44 far 0 99 0 - 6.8-7.6 HG2 MET 46 - HB3 SER 44 far 0 99 0 - 7.1-8.1 QE MET 46 - HB2 SER 44 far 0 90 0 - 8.2-8.5 QE MET 46 - HB3 SER 44 far 0 90 0 - 8.4-8.9 HG3 GLU 37 - HB2 SER 44 far 0 76 0 - 9.7-11.9 Violated in 11 structures by 0.27 A. Peak 9814 from aliabs.peaks (2.75, 4.16, 62.77 ppm; 6.01 A): 5 out of 9 assignments used, quality = 1.00: HB3 ASP 40 + HB2 SER 44 OK 71 99 100 72 5.3-6.6 4.4/10730=55...(6) HB3 PHE 43 + HB3 SER 44 OK 68 100 100 68 6.1-6.8 4.5/6353=45, ~10730=16...(5) HB2 ASP 41 + HB2 SER 44 OK 68 68 100 100 4.4-5.5 3.8/10730=60, 3.0/895=49...(19) HB3 PHE 43 + HB2 SER 44 OK 68 100 100 68 4.9-6.5 4.5/6353=46...(4) HB2 ASP 41 + HB3 SER 44 OK 58 68 85 100 5.4-7.1 3.0/895=49, ~896=40...(19) HB3 ASP 40 - HB3 SER 44 far 10 99 10 - 6.8-7.9 HB3 MET 46 - HB2 SER 44 far 0 78 0 - 7.2-8.7 HB3 MET 46 - HB3 SER 44 far 0 78 0 - 8.0-9.1 HB2 ASN 54 - HB2 SER 44 far 0 100 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 9815 from aliabs.peaks (2.95, 4.16, 62.77 ppm; 4.84 A): 1 out of 7 assignments used, quality = 0.20: HE2 LYS 48 + HB3 SER 44 OK 20 100 25 80 5.0-8.5 ~10461=33, 3.0/8167=30...(8) HE3 LYS 48 - HB3 SER 44 poor 20 100 20 - 4.9-7.4 HE2 LYS 48 - HB2 SER 44 far 10 100 10 - 5.1-10.1 HE3 LYS 48 - HB2 SER 44 far 0 100 0 - 5.9-8.8 HB2 TYR 119 - HB2 SER 44 far 0 96 0 - 8.6-12.4 HB2 TYR 115 - HB2 SER 44 far 0 100 0 - 9.3-12.7 HB2 TYR 119 - HB3 SER 44 far 0 97 0 - 9.8-13.9 Violated in 20 structures by 1.93 A. Peak 9816 from aliabs.peaks (3.49, 4.16, 62.77 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.29: HA LEU 42 + HB2 SER 44 OK 29 90 50 65 5.4-5.9 917/4.6=34, 6343/3.9=25...(5) HA LEU 42 - HB3 SER 44 far 0 90 0 - 5.8-7.4 Violated in 20 structures by 0.91 A. Peak 9817 from aliabs.peaks (2.40, 4.46, 61.36 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.91: HG3 GLN 47 + HA SER 44 OK 75 76 100 98 2.0-4.6 3.0/1099=47, 3.0/1109=44...(15) HG2 GLN 47 + HA SER 44 OK 63 76 85 98 1.9-5.2 3.0/1099=47, 1.8/8178=46...(14) HG2 MET 46 - HA SER 44 far 0 100 0 - 5.1-6.7 HG3 MET 11 - HA SER 44 far 0 60 0 - 6.1-36.6 QE MET 46 - HA SER 44 far 0 83 0 - 6.7-7.3 Violated in 1 structures by 0.00 A. Peak 9818 from aliabs.peaks (6.26, 4.22, 60.96 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.38: QE TYR 119 + HA PHE 45 OK 38 73 55 94 4.8-6.4 11502/3.0=41, ~4753=37...(7) QE TYR 119 - HA PHE 43 far 2 35 5 - 5.6-8.8 QE PHE 38 - HA PHE 43 far 0 29 0 - 7.7-8.8 QE PHE 38 - HA PHE 45 far 0 63 0 - 9.0-11.1 Violated in 18 structures by 0.79 A. Peak 9819 from aliabs.peaks (6.26, 3.53, 38.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 119 + HB2 PHE 45 OK 89 89 100 100 2.7-4.6 9818/3.0=95...(8) HZ PHE 38 - HB2 PHE 45 far 0 73 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 9820 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG3 MET 46 + HA MET 46 OK 99 99 100 100 3.5-3.8 4.1=100 HB3 TYR 117 + HA MET 46 OK 22 99 40 57 6.3-10.0 11600=48, 10462/10501=14 Violated in 0 structures by 0.00 A. Peak 9821 from aliabs.peaks (2.42, 3.96, 59.08 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 47 + HA LYS 48 OK 94 99 95 100 2.8-5.1 10439=51, 1.8/10439=39...(25) HG2 GLN 47 + HA LYS 48 OK 94 99 95 100 3.2-5.1 10439=48, 1.8/10439=41...(21) HG2 MET 46 - HA LYS 48 far 0 87 0 - 7.0-9.0 QE MET 46 - HA LYS 48 far 0 100 0 - 7.6-8.6 HG2 MET 11 - HA LYS 48 far 0 78 0 - 9.4-40.0 Violated in 0 structures by 0.00 A. Peak 9822 from aliabs.peaks (2.41, 1.44, 25.35 ppm; 4.68 A): 2 out of 5 assignments used, quality = 0.85: HG3 GLN 47 + HG2 LYS 48 OK 76 96 80 100 4.3-6.5 9673/3.0=57, 4.9/1172=54...(18) HG2 GLN 47 + HG2 LYS 48 OK 38 96 40 100 4.8-7.1 4.9/1172=54, ~9673=45...(15) HG2 MET 46 - HG2 LYS 48 far 0 95 0 - 6.5-10.6 QE MET 46 - HG2 LYS 48 far 0 98 0 - 7.2-10.3 HB3 PRO 118 - HG2 LYS 48 far 0 100 0 - 7.6-12.5 Violated in 9 structures by 0.19 A. Peak 9823 from aliabs.peaks (2.40, 1.61, 25.35 ppm; 5.86 A): 2 out of 6 assignments used, quality = 0.84: HG3 GLN 47 + HG3 LYS 48 OK 60 60 100 100 2.8-5.7 9673/3.0=87, 4.9/1183=81...(19) HG2 GLN 47 + HG3 LYS 48 OK 60 60 100 100 3.8-6.1 4.9/1183=81, ~9673=68...(17) HG3 GLU 37 - HG3 LYS 34 poor 18 71 25 - 5.0-9.1 HG2 MET 46 - HG3 LYS 48 poor 16 100 25 65 6.5-9.5 11507/10671=22...(8) QE MET 46 - HG3 LYS 48 far 0 68 0 - 7.2-9.5 HB3 PRO 118 - HG3 LYS 48 far 0 85 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 9824 from aliabs.peaks (3.92, 1.74, 30.11 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.93: HA MET 46 + HB2 ARG 49 OK 93 93 100 100 2.1-4.3 11506/3.0=73...(15) HA LYS 86 - HB3 ARG 109 far 0 23 0 - 6.6-9.7 HA TYR 112 - HB3 ARG 109 far 0 39 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 9825 from aliabs.peaks (3.91, 1.61, 26.78 ppm; 4.73 A): 3 out of 6 assignments used, quality = 1.00: HA MET 46 + HG3 ARG 49 OK 100 100 100 100 2.8-4.5 11506/1.8=91...(16) HA2 GLY 143 + HG3 ARG 144 OK 44 63 70 100 3.6-6.3 7875/4.9=57...(12) HA2 GLY 143 + HG2 ARG 144 OK 39 49 80 100 3.5-6.4 7875/4.9=57...(12) HD3 PRO 98 - HG LEU 108 far 0 75 0 - 6.5-10.4 HA2 GLY 143 - HG2 ARG 141 far 0 56 0 - 7.0-10.2 HA TYR 112 - HG LEU 108 far 0 82 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 9826 from aliabs.peaks (7.19, 2.08, 44.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: QD PHE 45 + HD2 ARG 49 OK 76 76 100 100 3.8-5.6 2.2/9804=100...(13) QE TYR 115 - HD2 ARG 49 far 0 89 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 9827 from aliabs.peaks (7.12, 2.08, 44.13 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 45 + HD2 ARG 49 OK 100 100 100 100 2.3-4.6 9828/1.8=79...(15) QD TYR 117 - HD2 ARG 49 poor 9 81 25 47 4.3-9.6 4.6/3935=16, 4.6/3927=13...(8) Violated in 0 structures by 0.00 A. Peak 9828 from aliabs.peaks (7.11, 3.08, 44.13 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HD3 ARG 49 OK 98 98 100 100 2.5-3.7 9804/1.8=72...(16) QD TYR 70 - HD3 ARG 49 far 0 73 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 9829 from aliabs.peaks (6.97, 3.08, 44.13 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 43 - HD3 ARG 49 far 0 97 0 - 9.6-13.3 Violated in 20 structures by 4.62 A. Peak 9831 from aliabs.peaks (3.54, 4.25, 44.44 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 52 + HA2 GLY 50 OK 99 99 100 100 3.1-4.9 8205/3.6=75, 1.8/8230=74...(14) Violated in 0 structures by 0.00 A. Peak 9832 from aliabs.peaks (7.18, 4.08, 62.29 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HA VAL 53 OK 100 100 100 100 3.2-4.9 8237/3.2=89, 9808/3.2=82...(16) Violated in 1 structures by 0.00 A. Peak 9833 from aliabs.peaks (7.40, 0.94, 22.18 ppm; 5.78 A): 0 out of 2 assignments used, quality = 0.00: H LYS 114 - QG1 VAL 53 far 0 85 0 - 6.8-8.6 H ASP 41 - QG1 VAL 53 far 0 71 0 - 8.1-11.4 Violated in 20 structures by 1.72 A. Peak 9834 from aliabs.peaks (7.31, 0.94, 22.18 ppm; 4.15 A): 1 out of 7 assignments used, quality = 1.00: QD TYR 115 + QG1 VAL 53 OK 100 100 100 100 1.9-3.9 2.2/8237=89, 8236/2.1=82...(24) H PHE 67 - QG1 VAL 63 far 0 55 0 - 7.6-8.8 H PHE 67 - QG1 VAL 53 far 0 99 0 - 7.8-10.0 H ASP 30 - QG1 VAL 63 far 0 54 0 - 7.9-10.1 QD TYR 115 - QG1 VAL 63 far 0 57 0 - 8.0-9.8 HZ2 TRP 17 - QG1 VAL 63 far 0 29 0 - 8.2-16.1 HZ2 TRP 17 - QG1 VAL 53 far 0 63 0 - 10.0-20.9 Violated in 0 structures by 0.00 A. Peak 9835 from aliabs.peaks (7.18, 0.94, 22.18 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 115 + QG1 VAL 53 OK 100 100 100 100 1.8-3.3 8237=100, 9808/2.1=60...(17) QE TYR 115 - QG1 VAL 63 far 0 58 0 - 7.2-8.7 QD TYR 27 - QG1 VAL 63 far 0 54 0 - 7.3-9.1 QD TYR 27 - QG1 VAL 53 far 0 98 0 - 7.8-12.7 Violated in 0 structures by 0.00 A. Peak 9836 from aliabs.peaks (7.05, 0.94, 22.18 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 70 - QG1 VAL 53 far 0 63 0 - 8.2-10.9 Violated in 20 structures by 5.96 A. Peak 9837 from aliabs.peaks (6.66, 0.94, 22.18 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 27 - QG1 VAL 53 far 0 90 0 - 7.2-14.4 QE TYR 27 - QG1 VAL 63 far 0 47 0 - 8.2-10.9 Violated in 20 structures by 3.90 A. Peak 9838 from aliabs.peaks (6.83, 0.94, 22.18 ppm; 5.17 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 67 - QG1 VAL 63 far 0 58 0 - 9.1-10.4 QD PHE 67 - QG1 VAL 53 far 0 100 0 - 9.2-11.6 Violated in 20 structures by 3.83 A. Peak 9839 from aliabs.peaks (3.80, 4.08, 62.29 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 47 - HA VAL 53 far 0 99 0 - 6.0-6.8 HA3 GLY 50 - HA VAL 53 far 0 73 0 - 9.4-10.5 Violated in 20 structures by 1.71 A. Peak 9840 from aliabs.peaks (3.93, 4.08, 62.29 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA MET 46 - HA VAL 53 far 0 73 0 - 8.4-9.5 HA TYR 112 - HA VAL 53 far 0 99 0 - 9.5-12.3 Violated in 20 structures by 4.97 A. Peak 9843 from aliabs.peaks (2.40, 4.08, 62.29 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: HG2 MET 46 + HA VAL 53 OK 95 100 95 100 5.2-8.1 10707/3.2=98...(39) QE MET 46 + HA VAL 53 OK 83 83 100 100 2.9-4.9 10492/3.2=75...(24) HG3 MET 11 - HA VAL 53 far 3 60 5 - 7.3-29.4 HG2 GLN 47 - HA VAL 53 far 0 76 0 - 7.9-9.4 HG3 GLN 47 - HA VAL 53 far 0 76 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 9845 from aliabs.peaks (2.01, 4.08, 62.29 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.83: HG3 PRO 52 + HA VAL 53 OK 83 98 100 84 4.9-6.6 ~6494=30, ~6493=30...(7) QE MET 11 - HA VAL 53 far 5 93 5 - 6.2-24.1 HB2 GLN 111 - HA VAL 53 far 5 92 5 - 7.4-13.6 HB ILE 56 - HA VAL 53 far 0 78 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 9846 from aliabs.peaks (1.90, 4.08, 62.29 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLN 111 - HA VAL 53 far 0 100 0 - 9.0-13.6 HG3 PRO 12 - HA VAL 53 far 0 68 0 - 9.4-29.5 Violated in 20 structures by 4.63 A. Peak 9847 from aliabs.peaks (2.42, 0.94, 22.18 ppm; 4.52 A): 2 out of 12 assignments used, quality = 1.00: QE MET 46 + QG1 VAL 53 OK 100 100 100 100 3.7-4.3 10699/2.1=99, 10493=77...(23) HG3 GLN 25 + QG1 VAL 63 OK 45 45 100 100 1.9-4.6 ~9829=55, ~9830=52...(26) HG2 MET 46 - QG1 VAL 53 far 9 87 10 - 5.3-6.8 HG2 MET 59 - QG1 VAL 63 far 0 41 0 - 5.5-8.7 HG3 MET 59 - QG1 VAL 63 far 0 45 0 - 5.9-8.9 HG2 GLN 47 - QG1 VAL 53 far 0 99 0 - 7.3-9.3 HG2 MET 11 - QG1 VAL 63 far 0 38 0 - 7.4-15.4 HG3 GLN 25 - QG1 VAL 53 far 0 89 0 - 7.4-12.0 HG3 GLN 47 - QG1 VAL 53 far 0 99 0 - 7.6-9.7 HG2 MET 11 - QG1 VAL 53 far 0 78 0 - 7.8-22.7 HG2 MET 68 - QG1 VAL 63 far 0 50 0 - 8.3-10.0 HG2 MET 59 - QG1 VAL 53 far 0 83 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 9848 from aliabs.peaks (7.17, 1.03, 20.95 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.96: QE TYR 115 + QG2 VAL 53 OK 96 96 100 100 2.1-3.4 2.2/8236=78, 8237/2.1=77...(17) QE TYR 115 - QG2 THR 110 far 3 66 5 - 4.6-6.5 QD TYR 117 - QG2 THR 110 far 0 44 0 - 5.6-8.3 QD TYR 117 - QG2 VAL 53 far 0 71 0 - 5.8-8.9 QD TYR 27 - QG2 VAL 53 far 0 83 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 9849 from aliabs.peaks (7.04, 1.03, 20.95 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 9850 from aliabs.peaks (1.98, 0.54, 10.83 ppm; 4.45 A): 2 out of 7 assignments used, quality = 0.98: HB ILE 56 + QD1 ILE 58 OK 94 99 100 94 3.0-4.7 2.1/10135=85, ~8271=34...(5) HB VAL 63 + QD1 ILE 58 OK 76 76 100 100 1.8-2.2 2.1/8351=97, 2.1/8350=95...(20) HB2 LYS 61 - QD1 ILE 58 far 0 71 0 - 5.9-7.7 QE MET 11 - QD1 ILE 58 far 0 93 0 - 6.1-11.5 QE MET 59 - QD1 ILE 58 far 0 65 0 - 6.6-7.9 HB2 GLN 111 - QD1 ILE 58 far 0 95 0 - 7.4-10.0 HB3 MET 11 - QD1 ILE 58 far 0 87 0 - 7.6-16.3 Violated in 0 structures by 0.00 A. Peak 9851 from aliabs.peaks (4.21, 1.34, 16.46 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.58: HA ILE 101 + QB ALA 60 OK 58 100 65 90 3.1-7.8 3361/10177=68...(10) HB THR 102 - QB ALA 60 far 0 76 0 - 5.7-11.3 HA THR 102 - QB ALA 60 far 0 100 0 - 6.5-9.9 HA LYS 93 - QB ALA 60 far 0 95 0 - 7.2-10.0 Violated in 13 structures by 0.71 A. Peak 9852 from aliabs.peaks (2.26, 1.34, 16.46 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLN 62 + QB ALA 60 OK 90 100 100 90 2.3-5.3 10131/10177=39...(11) HG3 GLN 62 + QB ALA 60 OK 87 100 100 87 3.4-3.9 4.9/8315=37, 9828=31...(11) HB3 PRO 12 - QB ALA 60 far 4 87 5 - 4.0-21.4 Violated in 0 structures by 0.00 A. Peak 9853 from aliabs.peaks (2.91, 3.60, 57.58 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.96: HE2 LYS 61 + HA LYS 61 OK 85 100 85 100 3.7-5.9 5.8=51, 1739/3.0=38...(31) HE3 LYS 61 + HA LYS 61 OK 75 100 75 100 3.6-6.0 5.8=51, 1739/3.0=38...(31) HB3 HIS 14 - HA LYS 61 poor 16 97 30 56 2.8-17.5 3.0/9820=19, ~11058=10...(11) Violated in 6 structures by 0.04 A. Peak 9854 from aliabs.peaks (4.52, 3.60, 57.58 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.97: HA ASP 13 + HA LYS 61 OK 95 100 95 100 2.4-21.1 8005/3.0=84, 8006/3.0=80...(13) HA HIS 14 + HA LYS 61 OK 38 99 65 59 2.7-16.9 9855/3.0=13, ~11058=9...(14) HA PRO 98 - HA LYS 61 far 0 76 0 - 7.2-13.2 Violated in 1 structures by 0.57 A. Peak 9855 from aliabs.peaks (4.52, 2.08, 30.20 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.96: HA ASP 13 + HB3 LYS 61 OK 94 99 95 100 2.1-23.0 8005/1.8=95, 8006=92...(13) HA HIS 14 + HB3 LYS 61 OK 22 100 40 54 3.7-18.9 9854/3.0=17, 10866/3.0=7...(12) HA PRO 98 - HB3 LYS 61 far 0 65 0 - 6.3-13.2 Violated in 5 structures by 0.74 A. Peak 9856 from aliabs.peaks (4.51, 1.96, 30.20 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.86: HA ASP 13 + HB2 LYS 61 OK 86 96 90 100 2.7-22.4 8005=93, 8006/1.8=72...(13) HA HIS 14 - HB2 LYS 61 poor 20 100 20 - 3.6-18.3 Violated in 4 structures by 1.06 A. Peak 9857 from aliabs.peaks (4.52, 1.59, 28.90 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.99: HA ASP 13 + HD3 LYS 61 OK 94 99 95 100 2.0-24.9 8005/3.6=59, 8006/3.6=56...(16) HA ASP 13 + HD2 LYS 61 OK 84 99 85 100 2.0-25.9 8005/3.6=59, 8006/3.6=56...(16) HA HIS 14 - HD2 LYS 61 poor 20 100 20 - 4.2-21.8 HA HIS 14 - HD3 LYS 61 far 15 100 15 - 3.8-20.8 HA PRO 98 - HD2 LYS 61 far 0 65 0 - 8.3-13.4 HA PRO 98 - HD3 LYS 61 far 0 65 0 - 8.3-13.2 Violated in 1 structures by 0.92 A. Peak 9858 from aliabs.peaks (4.53, 2.91, 41.80 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.99: HA ASP 13 + HE3 LYS 61 OK 88 99 90 99 2.6-25.5 8005/4.8=54, 8006/4.8=52...(13) HA ASP 13 + HE2 LYS 61 OK 88 98 90 99 2.7-23.8 8005/4.8=54, 8006/4.8=52...(13) HA HIS 14 - HE2 LYS 61 far 5 90 5 - 4.9-19.8 HA HIS 14 - HE3 LYS 61 far 0 92 0 - 5.9-21.4 HA PRO 98 - HE2 LYS 61 far 0 90 0 - 6.7-14.0 HA PRO 98 - HE3 LYS 61 far 0 92 0 - 8.3-13.5 HA LEU 97 - HE2 LYS 61 far 0 58 0 - 8.7-14.4 HA LEU 97 - HE3 LYS 61 far 0 60 0 - 9.2-14.2 Violated in 1 structures by 0.86 A. Peak 9859 from aliabs.peaks (3.19, 4.71, 54.66 ppm; 5.01 A): 3 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HA ARG 55 OK 99 100 100 100 2.5-5.1 5.3=87, 1437/2.9=47...(11) HD2 ARG 55 + HA ARG 55 OK 97 97 100 100 2.5-4.9 5.3=87, 1437/2.9=46...(11) HB3 TYR 117 + HA LEU 116 OK 42 55 100 77 4.3-5.7 ~9380=23, ~3908=20...(11) HG3 MET 46 - HA LEU 116 far 3 57 5 - 4.9-8.3 HA LEU 39 - HA LEU 116 far 0 80 0 - 6.9-8.2 HB2 TRP 17 - HA ARG 55 far 0 57 0 - 6.9-17.4 Violated in 0 structures by 0.00 A. Peak 9860 from aliabs.peaks (2.73, 1.56, 26.43 ppm; 5.15 A): 4 out of 16 assignments used, quality = 0.78: HG3 MET 113 + HG2 ARG 109 OK 36 67 55 96 3.0-7.6 3.3/9336=50, ~9338=44...(16) HB2 ASN 54 + HG3 ARG 55 OK 35 98 80 45 3.2-7.3 4.5/10617=29...(4) HB2 ASN 54 + HG2 ARG 55 OK 33 98 75 45 3.7-6.7 4.5/10617=29...(4) HG3 MET 113 + HG3 ARG 109 OK 21 35 65 92 4.4-8.4 ~9338=44, 3.3/9336=41...(11) HB3 ASP 16 - HG2 ARG 55 far 0 99 0 - 6.1-17.8 HE2 LYS 114 - HG3 ARG 55 far 0 62 0 - 6.2-16.7 HB3 ASP 16 - HG3 ARG 55 far 0 98 0 - 6.3-17.6 HE2 LYS 114 - HG2 ARG 55 far 0 63 0 - 6.5-16.9 HE2 LYS 114 - HG2 ARG 109 far 0 40 0 - 7.3-13.3 HB3 PHE 43 - HG2 ARG 55 far 0 97 0 - 8.0-12.3 HB2 ASN 84 - HG3 ARG 109 far 0 36 0 - 8.8-11.7 HB2 ASN 84 - HG2 ARG 109 far 0 70 0 - 8.8-10.7 HB3 PHE 43 - HG3 ARG 55 far 0 97 0 - 9.1-13.0 HB3 ASP 137 - HG2 ARG 109 far 0 50 0 - 9.2-11.6 HB3 ASP 137 - HG3 ARG 109 far 0 25 0 - 9.2-11.4 HB3 GLU 120 - HG2 ARG 109 far 0 71 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 9861 from aliabs.peaks (1.35, 1.56, 26.43 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.38: HG12 ILE 83 + HG2 ARG 109 OK 38 38 100 100 1.8-3.6 ~10030=36, ~11118=35...(31) HG LEU 132 - HG2 ARG 109 far 0 44 0 - 5.9-8.9 HG LEU 132 - HG3 ARG 109 far 0 22 0 - 6.2-9.0 HG2 LYS 85 - HG2 ARG 109 far 0 63 0 - 9.0-12.5 HG2 LYS 85 - HG3 ARG 109 far 0 32 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 9862 from aliabs.peaks (7.14, 3.36, 49.79 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9863 from aliabs.peaks (1.61, 0.57, 16.74 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HD3 LYS 61 - QG2 ILE 58 far 9 90 10 - 4.2-6.6 HD2 LYS 61 - QG2 ILE 58 far 5 92 5 - 4.0-6.8 HB3 LEU 64 - QG2 ILE 58 far 0 89 0 - 5.1-6.2 HB2 LEU 97 - QG2 ILE 58 far 0 99 0 - 6.8-9.4 HG LEU 108 - QG2 ILE 58 far 0 100 0 - 9.0-10.5 Violated in 18 structures by 0.74 A. Peak 9864 from aliabs.peaks (2.88, 0.57, 16.74 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 9865 from aliabs.peaks (1.23, 4.57, 54.70 ppm; 5.61 A): 2 out of 6 assignments used, quality = 0.96: QG2 THR 107 + HA MET 59 OK 80 89 100 90 2.7-5.0 10567/1599=42...(8) HG12 ILE 101 + HA MET 59 OK 80 100 80 100 2.6-7.1 3.2/10140=91...(14) HG2 LYS 61 - HA MET 59 poor 19 78 30 81 6.0-8.3 4.9/8314=60...(5) HG13 ILE 58 - HA MET 59 far 9 93 10 - 6.2-7.1 HG3 LYS 61 - HA MET 59 far 9 60 15 - 6.1-8.1 HG12 ILE 58 - HA MET 59 far 0 99 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 9866 from aliabs.peaks (0.63, 0.95, 20.53 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.94: QD1 ILE 56 + QG2 VAL 63 OK 90 92 100 98 2.2-4.1 10597/8352=37...(27) QD2 LEU 64 + QG2 VAL 63 OK 44 83 55 97 4.1-4.9 2.1/8353=74, 3.1/8352=56...(10) Violated in 1 structures by 0.01 A. Peak 9867 from aliabs.peaks (2.12, 0.95, 20.53 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.73: HB3 GLN 25 + QG2 VAL 63 OK 73 87 85 99 3.1-5.7 1.8/9830=71, 9872/2.1=39...(25) HG2 GLN 111 - QG2 VAL 63 far 0 98 0 - 6.7-9.7 HB VAL 53 - QG2 VAL 63 far 0 97 0 - 8.1-10.3 HB3 LYS 36 - QG2 VAL 63 far 0 89 0 - 9.4-11.0 Violated in 18 structures by 0.53 A. Peak 9868 from aliabs.peaks (2.22, 0.95, 20.53 ppm; 3.49 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 57 - QG2 VAL 63 far 0 63 0 - 4.6-7.0 HB2 GLU 28 - QG2 VAL 63 far 0 99 0 - 7.1-9.0 HG2 GLU 28 - QG2 VAL 63 far 0 100 0 - 7.4-10.1 HB3 PRO 12 - QG2 VAL 63 far 0 81 0 - 8.6-15.0 Violated in 20 structures by 2.25 A. Peak 9869 from aliabs.peaks (0.66, 0.93, 21.61 ppm; 3.64 A): 3 out of 8 assignments used, quality = 0.77: QD1 ILE 56 + QG1 VAL 63 OK 52 92 60 94 3.6-5.8 10597/9870=36...(21) QD1 ILE 56 + QG1 VAL 53 OK 35 48 80 92 2.3-5.0 2.1/9871=77...(15) QD2 LEU 66 + QG1 VAL 53 OK 26 35 100 73 2.6-4.4 11522/9356=17...(14) QD2 LEU 66 - QG1 VAL 63 far 0 73 0 - 5.5-7.9 QD2 LEU 64 - QG1 VAL 53 far 0 53 0 - 5.6-7.2 QD2 LEU 64 - QG1 VAL 63 far 0 97 0 - 6.1-6.8 HB3 LEU 116 - QG1 VAL 53 far 0 54 0 - 8.0-10.0 QD2 LEU 79 - QG1 VAL 53 far 0 31 0 - 9.4-11.3 Violated in 1 structures by 0.01 A. Peak 9870 from aliabs.peaks (1.68, 0.93, 21.61 ppm; 3.57 A): 1 out of 9 assignments used, quality = 0.42: HG LEU 26 + QG1 VAL 63 OK 42 95 45 98 3.5-5.8 8352/2.1=64, ~10906=34...(17) HB2 LYS 114 - QG1 VAL 53 far 0 32 0 - 4.6-7.5 HG LEU 26 - QG1 VAL 53 far 0 50 0 - 5.5-8.6 HB2 PRO 57 - QG1 VAL 53 far 0 43 0 - 6.0-8.1 HB2 LEU 95 - QG1 VAL 63 far 0 97 0 - 6.4-10.6 HB3 LEU 95 - QG1 VAL 63 far 0 68 0 - 6.5-10.5 HB2 PRO 57 - QG1 VAL 63 far 0 85 0 - 6.8-8.0 HG LEU 97 - QG1 VAL 63 far 0 99 0 - 7.3-12.0 HB2 MET 68 - QG1 VAL 63 far 0 100 0 - 9.1-10.5 Violated in 19 structures by 1.03 A. Peak 9871 from aliabs.peaks (1.18, 0.93, 21.61 ppm; 3.24 A): 0 out of 13 assignments used, quality = 0.00: HG12 ILE 56 - QG1 VAL 53 poor 10 52 20 - 3.5-6.0 HG13 ILE 56 - QG1 VAL 53 poor 9 35 70 35 2.8-5.3 3.8/11305=17...(3) QD1 LEU 26 - QG1 VAL 63 far 8 81 10 - 3.1-5.8 HG12 ILE 56 - QG1 VAL 63 far 5 97 5 - 4.1-6.5 QD1 LEU 26 - QG1 VAL 53 far 2 40 5 - 3.8-7.1 HG13 ILE 56 - QG1 VAL 63 far 0 73 0 - 5.1-7.1 QG2 THR 18 - QG1 VAL 63 far 0 99 0 - 5.5-12.0 QG2 THR 18 - QG1 VAL 53 far 0 55 0 - 5.6-16.1 HG LEU 64 - QG1 VAL 63 far 0 68 0 - 6.1-6.8 HG LEU 64 - QG1 VAL 53 far 0 32 0 - 6.9-8.6 QD1 LEU 69 - QG1 VAL 63 far 0 100 0 - 7.7-8.8 QD1 LEU 69 - QG1 VAL 53 far 0 57 0 - 9.0-10.2 QG2 THR 92 - QG1 VAL 63 far 0 87 0 - 9.2-10.8 Violated in 11 structures by 0.15 A. Peak 9872 from aliabs.peaks (2.12, 0.93, 21.61 ppm; 3.56 A): 2 out of 8 assignments used, quality = 0.96: HB3 GLN 25 + QG1 VAL 63 OK 92 92 100 100 1.9-3.8 9867/2.1=73, 1.8/9873=71...(21) HB VAL 53 + QG1 VAL 53 OK 49 49 100 100 2.1-2.1 2.1=100 HG2 GLN 111 - QG1 VAL 53 far 0 51 0 - 5.9-9.5 HG2 PRO 118 - QG1 VAL 53 far 0 55 0 - 8.5-11.0 HG3 PRO 118 - QG1 VAL 53 far 0 28 0 - 8.6-11.1 HG2 GLN 111 - QG1 VAL 63 far 0 96 0 - 8.7-11.3 HB3 GLN 25 - QG1 VAL 53 far 0 48 0 - 9.6-12.2 HB3 LYS 36 - QG1 VAL 63 far 0 93 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 9873 from aliabs.peaks (2.19, 0.93, 21.61 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.82: HB2 GLN 25 + QG1 VAL 63 OK 82 87 95 100 1.9-5.0 9830/2.1=75, ~9829=50...(23) HB3 PRO 57 - QG1 VAL 53 far 0 57 0 - 5.2-7.5 HB2 MET 46 - QG1 VAL 53 far 0 58 0 - 5.5-7.4 HB3 PRO 57 - QG1 VAL 63 far 0 100 0 - 6.8-8.6 HG2 GLU 28 - QG1 VAL 63 far 0 65 0 - 6.8-9.7 HB2 GLN 25 - QG1 VAL 53 far 0 44 0 - 8.4-11.6 HB2 MET 113 - QG1 VAL 53 far 0 57 0 - 9.0-11.1 Violated in 1 structures by 0.07 A. Peak 9874 from aliabs.peaks (2.88, 0.95, 20.53 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 9875 from aliabs.peaks (4.15, 0.93, 21.61 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.69: HA LEU 64 + QG1 VAL 63 OK 69 71 100 97 4.4-5.0 9831/2.1=45, ~8352=42...(11) HB2 SER 44 - QG1 VAL 53 far 0 56 0 - 8.3-10.6 HB3 SER 44 - QG1 VAL 53 far 0 57 0 - 8.7-10.9 HA LEU 64 - QG1 VAL 53 far 0 34 0 - 9.0-10.8 HA PHE 38 - QG1 VAL 53 far 0 48 0 - 9.7-13.0 Violated in 20 structures by 0.52 A. Peak 9876 from aliabs.peaks (4.36, 0.93, 21.61 ppm; 4.35 A): 2 out of 7 assignments used, quality = 0.67: HA ILE 56 + QG1 VAL 53 OK 45 48 100 94 2.7-4.0 3.8/9871=69, 11305=55...(8) HA ASP 65 + QG1 VAL 63 OK 40 100 45 89 4.9-6.0 11306/2.1=49, ~11453=38...(8) HA PRO 12 - QG1 VAL 63 far 0 71 0 - 5.9-15.9 HA ILE 56 - QG1 VAL 63 far 0 92 0 - 6.3-7.3 HB THR 51 - QG1 VAL 53 far 0 58 0 - 7.4-8.6 HA ASP 65 - QG1 VAL 53 far 0 57 0 - 8.1-10.2 HA ASN 96 - QG1 VAL 63 far 0 87 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 9877 from aliabs.peaks (4.43, 0.93, 21.61 ppm; 3.91 A): 1 out of 7 assignments used, quality = 1.00: HA ILE 58 + QG1 VAL 63 OK 100 100 100 100 4.1-4.7 8363/2.1=72...(16) HA PRO 57 - QG1 VAL 53 far 0 49 0 - 5.4-7.2 HB THR 18 - QG1 VAL 63 far 0 100 0 - 5.5-13.8 HA ASP 40 - QG1 VAL 53 far 0 57 0 - 5.8-9.2 HA PRO 57 - QG1 VAL 63 far 0 93 0 - 6.8-7.5 HA ILE 58 - QG1 VAL 53 far 0 57 0 - 7.9-9.7 HB THR 18 - QG1 VAL 53 far 0 57 0 - 8.2-17.9 Violated in 20 structures by 0.44 A. Peak 9878 from aliabs.peaks (0.78, 4.18, 53.78 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.53: QD2 LEU 95 + HA LEU 64 OK 39 83 60 78 3.4-5.9 9853/6622=53...(6) QD2 LEU 108 + HA LEU 64 OK 24 87 75 36 4.5-5.7 9266=21, 10170/11023=14...(4) QD1 LEU 108 - HA LEU 64 far 0 96 0 - 6.0-8.2 QD1 LEU 72 - HA LEU 64 far 0 99 0 - 8.4-11.8 QD2 LEU 72 - HA LEU 64 far 0 93 0 - 8.6-10.9 QG2 VAL 73 - HA LEU 64 far 0 100 0 - 9.0-10.0 Violated in 11 structures by 0.14 A. Peak 9879 from aliabs.peaks (1.79, 0.65, 25.42 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 57 + QD2 LEU 64 OK 99 99 100 100 1.9-2.9 8267=73, 1.8/11012=61...(31) HB3 MET 59 + QD2 LEU 64 OK 51 90 65 86 3.0-5.7 3.0/8374=40...(24) HB3 MET 68 - QD2 LEU 64 far 0 60 0 - 6.2-6.9 HB3 LEU 72 - QD2 LEU 64 far 0 92 0 - 8.2-8.8 HB3 ARG 55 - QD2 LEU 64 far 0 97 0 - 8.4-10.1 HG LEU 39 - QD2 LEU 64 far 0 81 0 - 9.0-9.6 HG LEU 72 - QD2 LEU 64 far 0 97 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9880 from aliabs.peaks (1.99, 0.65, 25.42 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 111 + QD2 LEU 64 OK 99 100 100 99 1.9-3.5 1.8/11014=58...(20) QE MET 59 + QD2 LEU 64 OK 65 85 80 96 2.0-4.9 10409=41, 3.4/8374=41...(26) HB ILE 56 - QD2 LEU 64 far 0 100 0 - 6.0-7.5 HB VAL 63 - QD2 LEU 64 far 0 92 0 - 6.1-7.1 QE MET 113 - QD2 LEU 64 far 0 92 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 9881 from aliabs.peaks (3.07, 0.87, 22.38 ppm; 5.31 A): 0 out of 4 assignments used, quality = 0.00: HB3 TRP 88 - QD2 LEU 97 far 0 68 0 - 7.1-10.3 HB3 TRP 88 - QD1 LEU 64 far 0 100 0 - 7.7-10.2 HB3 ASP 30 - QD1 LEU 64 far 0 100 0 - 8.3-11.0 HB3 ASP 30 - QD2 LEU 97 far 0 68 0 - 9.7-14.7 Violated in 20 structures by 2.26 A. Peak 9882 from aliabs.peaks (4.02, 0.65, 25.42 ppm; 4.89 A): 2 out of 6 assignments used, quality = 0.98: HA VAL 63 + QD2 LEU 64 OK 93 100 95 98 4.8-5.8 3.6/9845=70, ~8353=54...(12) HB THR 107 + QD2 LEU 64 OK 70 99 70 100 5.2-6.1 2.1/10916=98...(13) HA LEU 69 - QD2 LEU 64 far 14 93 15 - 5.5-6.2 HA MET 113 - QD2 LEU 64 far 0 73 0 - 7.4-8.6 HA LYS 114 - QD2 LEU 64 far 0 78 0 - 7.7-8.7 HB2 SER 103 - QD2 LEU 64 far 0 97 0 - 8.8-10.7 Violated in 12 structures by 0.09 A. Peak 9883 from aliabs.peaks (7.31, 0.65, 25.42 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.93: QD TYR 115 + QD2 LEU 64 OK 93 100 100 93 4.2-5.6 2.2/9884=78...(10) H PHE 67 - QD2 LEU 64 far 0 100 0 - 6.3-6.6 QE PHE 106 - QD2 LEU 64 far 0 71 0 - 8.3-10.3 Violated in 3 structures by 0.04 A. Peak 9884 from aliabs.peaks (7.18, 0.65, 25.42 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 115 + QD2 LEU 64 OK 93 99 95 100 3.2-5.6 2.2/9848=73, 10282=56...(15) Violated in 4 structures by 0.05 A. Peak 9885 from aliabs.peaks (0.61, 4.36, 52.38 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 66 + HA ASP 65 OK 96 96 100 100 4.5-5.4 1906/6634=84...(10) QG1 VAL 71 - HA ASP 65 far 0 83 0 - 9.2-9.7 Violated in 3 structures by 0.01 A. Peak 9886 from aliabs.peaks (0.81, 4.36, 52.38 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 95 + HA ASP 65 OK 93 93 100 100 3.7-5.3 8730/3.0=85, 9853/3.0=85...(14) QD1 LEU 95 + HA ASP 65 OK 72 85 85 100 4.0-6.6 3.1/8385=63, ~8730=60...(19) QD2 LEU 72 - HA ASP 65 far 0 83 0 - 7.5-10.1 HG LEU 42 - HA ASP 65 far 0 92 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 9887 from aliabs.peaks (1.83, 3.04, 38.87 ppm; 5.35 A): 3 out of 11 assignments used, quality = 1.00: HB3 MET 68 + HB3 ASP 65 OK 100 100 100 100 1.7-3.3 11480=100, ~11529=68...(17) HB2 LYS 24 + HB2 TYR 27 OK 47 56 85 100 3.6-6.5 3.0/11314=77...(13) HB3 MET 68 + HB2 PHE 67 OK 35 41 85 100 4.6-6.4 6673/4.4=82...(15) HD3 LYS 36 - HB2 TYR 27 far 0 60 0 - 6.5-9.7 HB3 LEU 72 - HB3 ASP 65 far 0 87 0 - 7.0-8.6 HD3 LYS 36 - HB2 PHE 67 far 0 40 0 - 7.5-9.9 HG2 PRO 57 - HB3 ASP 65 far 0 65 0 - 7.6-10.3 HB3 LEU 72 - HB2 PHE 67 far 0 31 0 - 8.7-10.4 HD3 LYS 34 - HB2 PHE 67 far 0 22 0 - 8.7-11.6 HG2 PRO 57 - HB2 PHE 67 far 0 21 0 - 9.8-12.5 HB2 LYS 93 - HB3 ASP 65 far 0 90 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 9888 from aliabs.peaks (7.68, 4.36, 52.38 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: H LEU 97 - HA ASP 65 far 0 87 0 - 7.3-9.8 Violated in 20 structures by 4.39 A. Peak 9889 from aliabs.peaks (1.02, 0.60, 21.23 ppm; 2.95 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + QD1 LEU 66 OK 97 97 100 100 1.8-2.7 9393=67, 10690/3.1=29...(32) QD2 LEU 69 + QD1 LEU 66 OK 95 100 100 95 2.4-3.0 8478=63, 8462/1907=29...(18) QD2 LEU 116 + QD1 LEU 66 OK 86 87 100 98 1.9-3.4 2.1/9393=51, 2.1/9865=28...(33) QG2 VAL 53 - QD1 LEU 66 far 0 96 0 - 4.3-5.8 QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 9890 from aliabs.peaks (1.91, 0.60, 21.23 ppm; 3.97 A): 2 out of 6 assignments used, quality = 0.99: HB3 LEU 69 + QD1 LEU 66 OK 98 100 100 99 3.4-4.3 3.2/8478=54...(17) HB3 GLN 111 + QD1 LEU 66 OK 23 97 50 47 4.3-5.3 2047/8478=20...(7) HB2 MET 59 - QD1 LEU 66 far 0 100 0 - 5.9-8.9 QE MET 68 - QD1 LEU 66 far 0 99 0 - 7.6-8.0 HB2 GLN 62 - QD1 LEU 66 far 0 96 0 - 9.2-12.2 HB2 PRO 118 - QD1 LEU 66 far 0 81 0 - 9.9-11.3 Violated in 5 structures by 0.02 A. Peak 9891 from aliabs.peaks (1.16, 0.60, 21.23 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.74: HG LEU 64 + QD1 LEU 66 OK 74 96 100 77 1.9-3.5 2.1/9864=38...(10) HG12 ILE 56 - QD1 LEU 66 far 7 71 10 - 3.7-7.3 QD1 LEU 69 - QD1 LEU 66 far 0 87 0 - 4.4-4.9 QG2 THR 92 - QD1 LEU 66 far 0 100 0 - 7.3-8.4 QG2 THR 18 - QD1 LEU 66 far 0 78 0 - 8.6-17.5 HB2 LEU 72 - QD1 LEU 66 far 0 83 0 - 9.5-10.3 QB ALA 105 - QD1 LEU 66 far 0 60 0 - 10.0-10.7 Violated in 3 structures by 0.02 A. Peak 9892 from aliabs.peaks (0.89, 0.60, 21.23 ppm; 3.25 A): 2 out of 7 assignments used, quality = 0.86: QD1 LEU 64 + QD1 LEU 66 OK 63 78 100 80 2.2-3.4 2.1/9857=62...(10) QG2 ILE 56 + QD1 LEU 66 OK 63 100 65 96 2.7-5.5 9901/2.1=57, 9683=48...(21) HB2 LEU 64 - QD1 LEU 66 far 0 60 0 - 4.4-5.8 QD1 LEU 97 - QD1 LEU 66 far 0 100 0 - 5.5-9.6 HB3 LEU 42 - QD1 LEU 66 far 0 81 0 - 5.6-7.3 QD1 ILE 101 - QD1 LEU 66 far 0 100 0 - 8.1-11.9 QG2 ILE 101 - QD1 LEU 66 far 0 100 0 - 8.8-10.5 Violated in 2 structures by 0.01 A. Peak 9893 from aliabs.peaks (0.36, 0.60, 21.23 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 42 + QD1 LEU 66 OK 96 99 100 97 2.5-4.2 8405/2.1=73, 8154/3.1=38...(15) QD1 ILE 91 - QD1 LEU 66 far 0 92 0 - 8.2-9.0 HG2 LYS 123 - QD1 LEU 66 far 0 87 0 - 9.8-13.3 Violated in 6 structures by 0.03 A. Peak 9894 from aliabs.peaks (2.11, 0.59, 20.28 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.81: HB2 GLU 75 + QG1 VAL 71 OK 81 81 100 100 2.8-4.2 1.8/8638=82, 3.0/8643=78...(15) HB VAL 73 - QG1 VAL 71 far 0 96 0 - 6.0-6.3 HG2 PRO 33 - QG1 VAL 71 far 0 98 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 9895 from aliabs.peaks (1.80, 0.59, 20.28 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.94: HB3 LEU 72 + QG1 VAL 71 OK 94 99 95 100 4.3-4.7 3.4/2103=57...(36) HG LEU 72 - QG1 VAL 71 far 9 89 10 - 3.3-5.3 HB3 MET 68 - QG1 VAL 71 far 0 78 0 - 5.9-6.4 HD3 LYS 34 - QG1 VAL 71 far 0 100 0 - 6.6-10.7 HD2 LYS 34 - QG1 VAL 71 far 0 99 0 - 8.0-11.2 HG LEU 39 - QG1 VAL 71 far 0 63 0 - 8.7-10.0 HB2 ARG 124 - QG1 VAL 71 far 0 97 0 - 9.0-11.0 Violated in 20 structures by 0.62 A. Peak 9896 from aliabs.peaks (0.99, 0.59, 20.28 ppm; 5.38 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 29 - QG1 VAL 71 far 0 96 0 - 6.5-8.4 QD1 LEU 116 - QG1 VAL 71 far 0 90 0 - 6.6-7.9 HG3 ARG 35 - QG1 VAL 71 far 0 65 0 - 6.8-10.2 Violated in 20 structures by 0.73 A. Peak 9897 from aliabs.peaks (2.71, 0.60, 21.23 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.85: HB3 TYR 115 + QD1 LEU 66 OK 85 85 100 100 2.3-4.6 1.8/9898=78, ~8403=44...(24) HB3 TYR 70 - QD1 LEU 66 far 13 85 15 - 4.9-5.9 HB3 MET 46 - QD1 LEU 66 far 0 92 0 - 7.0-9.0 HB2 PHE 43 - QD1 LEU 66 far 0 76 0 - 7.8-9.1 HB3 GLU 120 - QD1 LEU 66 far 0 90 0 - 9.2-11.6 Violated in 4 structures by 0.04 A. Peak 9898 from aliabs.peaks (2.98, 0.60, 21.23 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.76: HB2 TYR 115 + QD1 LEU 66 OK 76 76 100 100 2.3-4.5 1.8/9897=75, 8403/2.1=44...(26) HB3 PHE 67 - QD1 LEU 66 far 0 78 0 - 6.4-6.9 HA VAL 71 - QD1 LEU 66 far 0 99 0 - 8.9-9.8 HB2 ASP 30 - QD1 LEU 66 far 0 100 0 - 9.6-12.7 HB2 HIS 14 - QD1 LEU 66 far 0 100 0 - 9.6-16.9 HB3 TYR 27 - QD1 LEU 66 far 0 100 0 - 10.0-12.0 Violated in 7 structures by 0.07 A. Peak 9899 from aliabs.peaks (1.17, 0.69, 24.82 ppm; 3.80 A): 4 out of 8 assignments used, quality = 0.93: QD1 LEU 26 + QD2 LEU 66 OK 73 73 100 100 1.8-3.5 2.1/9862=62...(31) HG LEU 64 + QD2 LEU 66 OK 45 76 65 91 2.1-5.0 9891/2.1=74, ~9864=27...(7) HG12 ILE 56 + QD2 LEU 66 OK 30 93 35 93 2.1-5.9 3.2/9901=59, 3.8/8400=35...(13) HG13 ILE 56 + QD2 LEU 66 OK 28 65 45 94 3.4-6.0 3.2/9901=59, 3.8/8400=35...(13) QD1 LEU 69 - QD2 LEU 66 far 0 99 0 - 5.0-6.9 HB3 LEU 108 - QD2 LEU 66 far 0 85 0 - 7.8-10.7 QG2 THR 18 - QD2 LEU 66 far 0 97 0 - 8.1-16.7 QG2 THR 92 - QD2 LEU 66 far 0 92 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 9900 from aliabs.peaks (1.06, 0.69, 24.82 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.89: QD2 LEU 26 + QD2 LEU 66 OK 73 73 100 99 1.9-3.9 11466/2.1=44...(26) QD2 LEU 116 + QD2 LEU 66 OK 62 65 95 99 1.9-4.8 ~9393=36, ~9393=36...(35) HB2 LEU 116 - QD2 LEU 66 far 0 99 0 - 5.1-7.4 HG3 LYS 114 - QD2 LEU 66 far 0 99 0 - 6.8-8.7 HG2 ARG 35 - QD2 LEU 66 far 0 100 0 - 7.0-10.3 QG2 THR 110 - QD2 LEU 66 far 0 89 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 9901 from aliabs.peaks (0.89, 0.69, 24.82 ppm; 3.55 A): 1 out of 7 assignments used, quality = 0.85: QG2 ILE 56 + QD2 LEU 66 OK 85 100 90 94 2.6-4.9 9683/2.1=40, 3.2/8400=33...(19) HB3 LEU 42 - QD2 LEU 66 far 8 81 10 - 4.4-7.0 QD1 LEU 64 - QD2 LEU 66 far 8 78 10 - 3.2-5.6 HB2 LEU 64 - QD2 LEU 66 far 0 60 0 - 4.7-7.5 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 5.5-11.6 QD1 ILE 101 - QD2 LEU 66 far 0 100 0 - 9.2-13.1 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 9.8-12.4 Violated in 11 structures by 0.26 A. Peak 9902 from aliabs.peaks (7.32, 0.60, 21.23 ppm; 4.85 A): 3 out of 4 assignments used, quality = 1.00: QD TYR 115 + QD1 LEU 66 OK 99 99 100 100 1.8-3.4 2.5/9898=84, 2.2/9903=83...(25) H PHE 67 + QD1 LEU 66 OK 98 98 100 100 4.4-4.7 6650/2.1=87, 3.6/1907=85...(18) QD PHE 43 + QD1 LEU 66 OK 39 57 70 99 4.8-6.1 2.2/9904=67, ~8394=59...(14) H ASP 30 - QD1 LEU 66 far 0 97 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9903 from aliabs.peaks (7.17, 0.60, 21.23 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + QD1 LEU 66 OK 100 100 100 100 2.0-4.3 11522/2.1=62...(24) QD TYR 27 - QD1 LEU 66 far 0 96 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 9904 from aliabs.peaks (6.96, 0.60, 21.23 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.78: QE PHE 43 + QD1 LEU 66 OK 78 78 100 100 3.5-4.5 8394/2.1=93, ~8395=66...(16) QD PHE 23 - QD1 LEU 66 far 0 83 0 - 6.3-10.0 QD PHE 38 - QD1 LEU 66 far 0 97 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 9905 from aliabs.peaks (7.68, 0.60, 21.23 ppm; 4.08 A): 0 out of 1 assignment used, quality = 0.00: H LEU 97 - QD1 LEU 66 far 0 87 0 - 8.9-10.4 Violated in 20 structures by 5.74 A. Peak 9906 from aliabs.peaks (7.51, 0.60, 21.23 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QD1 LEU 66 OK 100 100 100 100 4.3-5.3 8482=99, 9399/9393=81...(14) Violated in 0 structures by 0.00 A. Peak 9907 from aliabs.peaks (7.17, 0.69, 24.82 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 115 + QD2 LEU 66 OK 99 99 100 100 2.5-4.4 9903/2.1=93, 4.5/8403=61...(22) QD TYR 27 - QD2 LEU 66 far 0 92 0 - 7.2-9.4 H LYS 36 - QD2 LEU 66 far 0 87 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 9908 from aliabs.peaks (7.04, 0.69, 24.82 ppm; 5.43 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 67 - QD2 LEU 66 far 0 78 0 - 8.0-8.8 HZ PHE 45 - QD2 LEU 66 far 0 63 0 - 9.4-13.7 HZ PHE 67 - QD2 LEU 66 far 0 81 0 - 9.9-10.8 Violated in 20 structures by 2.50 A. Peak 9909 from aliabs.peaks (6.79, 0.69, 24.82 ppm; 5.61 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 112 - QD2 LEU 66 far 0 68 0 - 6.7-7.5 Violated in 20 structures by 1.51 A. Peak 9910 from aliabs.peaks (7.33, 0.69, 24.82 ppm; 4.96 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 43 + QD2 LEU 66 OK 94 95 100 100 3.4-5.4 2.2/8394=87, 3.8/8395=67...(16) QD TYR 115 + QD2 LEU 66 OK 76 76 100 100 1.8-3.5 2.2/11522=77...(35) H PHE 67 + QD2 LEU 66 OK 68 68 100 99 4.1-4.7 4.6/1914=60, 6650/2.1=51...(16) H ASP 30 - QD2 LEU 66 far 0 65 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 9911 from aliabs.peaks (6.98, 4.20, 58.65 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 38 + HA PHE 67 OK 99 100 100 99 2.3-4.2 2.2/8396=84, 9867/2.8=70...(12) QE PHE 43 - HA PHE 67 far 0 99 0 - 6.5-7.9 HE21 GLN 25 - HA PHE 67 far 0 81 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 9913 from aliabs.peaks (0.58, 2.43, 31.81 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.88: QG1 VAL 71 + HG2 MET 68 OK 88 97 90 100 5.1-6.1 8425/1995=97...(16) QG2 ILE 58 - HG2 MET 11 far 0 81 0 - 6.6-17.2 QD1 LEU 66 - HG2 MET 68 far 0 87 0 - 7.3-8.2 Violated in 18 structures by 0.34 A. Peak 9914 from aliabs.peaks (1.17, 2.54, 31.81 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 69 + HG3 MET 68 OK 93 98 95 99 5.5-6.7 9893/2.9=73...(10) QD1 LEU 26 - HG3 MET 68 far 0 68 0 - 6.0-8.6 HG LEU 64 - HG3 MET 68 far 0 81 0 - 7.5-8.6 HB2 LEU 72 - HG3 MET 68 far 0 97 0 - 8.0-9.1 QG2 THR 92 - HG3 MET 68 far 0 95 0 - 8.2-9.2 Violated in 20 structures by 0.63 A. Peak 9915 from aliabs.peaks (0.96, 2.43, 31.81 ppm; 5.10 A): 1 out of 10 assignments used, quality = 0.94: QD1 LEU 29 + HG2 MET 68 OK 94 95 100 100 2.5-4.6 10992/1.8=77...(18) HG3 ARG 35 - HG2 MET 68 poor 7 100 35 20 4.7-8.4 11527/8447=7...(5) HG3 ARG 35 - HB3 PRO 33 far 0 100 0 - 6.3-9.7 QG2 ILE 91 - HG2 MET 68 far 0 83 0 - 6.6-7.1 QG2 VAL 63 - HG2 MET 68 far 0 97 0 - 7.4-8.7 QG1 VAL 53 - HG2 MET 11 far 0 50 0 - 7.8-22.7 QG2 THR 51 - HG2 MET 11 far 0 91 0 - 9.2-29.1 HB2 LEU 39 - HG2 MET 68 far 0 92 0 - 9.4-10.9 QG2 VAL 63 - HG2 MET 11 far 0 86 0 - 9.8-16.9 QD1 LEU 29 - HB3 PRO 33 far 0 93 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 9916 from aliabs.peaks (1.18, 2.43, 31.81 ppm; 6.14 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 69 + HG2 MET 68 OK 100 100 100 100 5.8-6.9 9914/1.8=96...(14) QD1 LEU 26 - HG2 MET 68 far 8 85 10 - 6.3-8.0 QG2 THR 18 - HG2 MET 11 far 0 90 0 - 7.6-16.0 HG LEU 64 - HG2 MET 68 far 0 63 0 - 7.9-8.9 HB2 LEU 72 - HG2 MET 68 far 0 100 0 - 8.4-9.1 QG2 THR 92 - HG2 MET 68 far 0 83 0 - 9.2-10.1 Violated in 4 structures by 0.05 A. Peak 9918 from aliabs.peaks (8.58, 3.86, 55.29 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 72 + HA MET 68 OK 97 97 100 100 3.5-4.1 2097/8506=88...(17) Violated in 0 structures by 0.00 A. Peak 9919 from aliabs.peaks (9.20, 1.02, 26.03 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.98: H TYR 112 + QD2 LEU 69 OK 98 98 100 100 3.1-3.9 4.5/8459=77, 9297=69...(18) Violated in 0 structures by 0.00 A. Peak 9920 from aliabs.peaks (7.32, 4.01, 58.18 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.97: H PHE 67 + HA LEU 69 OK 92 92 100 100 6.6-6.9 6681/2.9=91...(11) QD TYR 115 + HA LYS 114 OK 61 61 100 100 3.7-4.5 10199/3.0=99...(24) QD PHE 43 - HA GLU 37 poor 10 26 40 - 7.2-8.0 QD PHE 43 - HA LYS 114 far 0 42 0 - 8.6-10.1 QD TYR 115 - HA LEU 69 far 0 96 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 9921 from aliabs.peaks (7.13, 4.01, 58.18 ppm; 5.17 A): 3 out of 5 assignments used, quality = 0.91: H MET 68 + HA LEU 69 OK 62 63 100 99 5.2-5.4 6683/2.9=58, 3.6/2009=39...(15) QE PHE 45 + HA GLU 122 OK 58 89 65 100 5.3-6.5 9446/3.0=75...(10) QD TYR 117 + HA LYS 114 OK 43 61 100 71 2.7-5.9 2.7/9413=28, 2.7/9412=21...(8) QD TYR 117 - HA GLU 122 far 0 92 0 - 8.3-10.0 QE PHE 45 - HA LYS 114 far 0 58 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 9922 from aliabs.peaks (8.02, 1.18, 23.77 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: H VAL 73 + QD1 LEU 69 OK 97 97 100 100 4.3-5.2 2179/8595=92...(15) H GLN 47 - QD1 LEU 26 far 0 31 0 - 9.3-13.3 Violated in 6 structures by 0.08 A. Peak 9923 from aliabs.peaks (7.51, 1.18, 23.77 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: H TYR 70 + QD1 LEU 69 OK 100 100 100 100 4.4-4.5 6708=99, 3.6/2037=78...(18) H TYR 70 - QD1 LEU 26 far 0 57 0 - 7.0-7.8 HD1 TRP 88 - QD1 LEU 69 far 0 65 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 9926 from aliabs.peaks (7.52, 1.02, 26.03 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.96: H TYR 70 + QD2 LEU 69 OK 96 96 100 100 4.2-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 9927 from aliabs.peaks (6.84, 1.02, 26.03 ppm; 4.88 A): 0 out of 4 assignments used, quality = 0.00: HZ2 TRP 88 - QD2 LEU 69 far 5 100 5 - 5.8-6.6 QD PHE 67 - QD2 LEU 69 far 0 100 0 - 7.4-7.7 HZ PHE 23 - QD2 LEU 69 far 0 57 0 - 9.2-17.2 H LYS 76 - QD2 LEU 69 far 0 76 0 - 9.6-10.2 Violated in 20 structures by 0.95 A. Peak 9928 from aliabs.peaks (3.71, 1.18, 23.77 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: HA ILE 91 + QD1 LEU 69 OK 99 100 100 99 3.8-4.6 2987/9895=64...(15) HA LEU 108 + QD1 LEU 69 OK 62 65 100 95 3.2-4.8 8369/11376=46...(15) HA THR 107 - QD1 LEU 69 far 0 100 0 - 7.3-8.6 HA LEU 108 - QD1 LEU 26 far 0 31 0 - 8.5-10.9 HB THR 74 - QD1 LEU 69 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 9929 from aliabs.peaks (3.23, 1.18, 23.77 ppm; 4.98 A): 3 out of 10 assignments used, quality = 0.89: HA VAL 73 + QD1 LEU 69 OK 64 71 90 100 5.4-6.0 3.2/8595=97, 3.0/9892=77...(22) HB2 TYR 112 + QD1 LEU 69 OK 60 63 95 100 4.1-5.9 2.7/8457=94...(16) HA LEU 39 + QD1 LEU 26 OK 23 32 85 84 4.2-7.4 3.8/8112=54...(11) HD2 ARG 55 - QD1 LEU 26 far 0 35 0 - 7.5-12.2 HG3 MET 46 - QD1 LEU 26 far 0 52 0 - 8.0-11.6 HD3 ARG 55 - QD1 LEU 26 far 0 28 0 - 8.2-11.2 HB2 TYR 112 - QD1 LEU 26 far 0 29 0 - 8.2-11.0 HB3 TYR 117 - QD1 LEU 69 far 0 97 0 - 8.3-12.9 HD2 ARG 89 - QD1 LEU 69 far 0 76 0 - 9.8-11.5 HA LEU 39 - QD1 LEU 69 far 0 68 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9930 from aliabs.peaks (2.42, 1.18, 23.77 ppm; 4.84 A): 2 out of 12 assignments used, quality = 0.97: HB ILE 91 + QD1 LEU 69 OK 96 97 100 100 2.4-3.5 3.2/9895=77, 2.1/9894=61...(16) HG2 MET 59 + QD1 LEU 69 OK 33 85 60 64 5.0-7.8 8374/11376=54...(7) HG3 GLN 25 - QD1 LEU 26 poor 19 47 45 92 2.6-7.0 8066/8074=43, 227/4.0=23...(15) HG3 MET 59 - QD1 LEU 69 far 5 90 5 - 4.6-8.2 HG2 MET 68 - QD1 LEU 69 far 0 93 0 - 5.8-6.9 HG2 MET 68 - QD1 LEU 26 far 0 49 0 - 6.3-8.0 QE MET 46 - QD1 LEU 26 far 0 57 0 - 6.6-9.2 HG2 MET 46 - QD1 LEU 26 far 0 45 0 - 7.6-12.1 HG2 MET 59 - QD1 LEU 26 far 0 43 0 - 7.7-11.6 HG3 GLN 25 - QD1 LEU 69 far 0 90 0 - 8.2-11.1 HG3 MET 59 - QD1 LEU 26 far 0 47 0 - 8.3-11.7 QE MET 46 - QD1 LEU 69 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9931 from aliabs.peaks (2.13, 1.18, 23.77 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.33: HG LEU 29 + QD1 LEU 26 OK 33 38 85 100 2.9-6.3 2.1/8075=91, 2.1/8074=89...(20) HB VAL 73 - QD1 LEU 69 poor 19 93 20 - 4.7-5.4 HB VAL 53 - QD1 LEU 26 far 0 57 0 - 5.7-9.7 HG2 GLN 111 - QD1 LEU 69 far 0 99 0 - 5.9-8.0 HG2 GLN 111 - QD1 LEU 26 far 0 56 0 - 7.7-9.5 HG LEU 29 - QD1 LEU 69 far 0 78 0 - 8.1-9.7 HB2 GLU 75 - QD1 LEU 69 far 0 100 0 - 8.1-9.9 Violated in 18 structures by 0.61 A. Peak 9932 from aliabs.peaks (4.35, 1.18, 23.77 ppm; 4.96 A): 4 out of 8 assignments used, quality = 1.00: HA TYR 70 + QD1 LEU 69 OK 100 100 100 100 5.0-5.8 2.9/6708=83...(13) HA ASP 65 + QD1 LEU 69 OK 51 93 65 83 5.4-6.6 3.0/9875=42...(11) HA ILE 56 + QD1 LEU 26 OK 49 56 95 93 3.8-6.3 1479/10917=26...(16) HA ASP 65 + QD1 LEU 26 OK 49 49 100 100 1.9-4.4 10901/2.1=88...(22) HA ASN 96 - QD1 LEU 69 far 0 65 0 - 7.5-8.5 HA TYR 70 - QD1 LEU 26 far 0 57 0 - 9.0-10.0 HA ASN 96 - QD1 LEU 26 far 0 31 0 - 9.2-13.5 HA ILE 56 - QD1 LEU 69 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 9933 from aliabs.peaks (4.22, 1.18, 23.77 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.60: HA TRP 88 + QD1 LEU 69 OK 50 57 90 96 4.8-5.9 5.1/9880=47...(13) HA PHE 67 + QD1 LEU 26 OK 21 49 45 95 5.2-6.4 ~11233=53, 2.8/8408=40...(14) HA PHE 43 - QD1 LEU 26 far 0 43 0 - 6.5-10.1 HA PHE 67 - QD1 LEU 69 far 0 93 0 - 6.5-7.0 HA LYS 93 - QD1 LEU 69 far 0 99 0 - 7.1-8.3 Violated in 14 structures by 0.11 A. Peak 9934 from aliabs.peaks (1.67, 1.18, 23.77 ppm; 3.93 A): 5 out of 19 assignments used, quality = 0.99: HB2 MET 68 + QD1 LEU 69 OK 92 100 95 97 3.9-5.2 6685/6694=49...(16) HB2 LEU 95 + QD1 LEU 69 OK 68 100 70 97 4.1-5.6 3.1/9074=37, 3.0/9063=36...(27) HG LEU 26 + QD1 LEU 26 OK 41 41 100 100 2.1-2.1 2.1=100 HB3 LEU 26 + QD1 LEU 26 OK 37 37 100 100 1.9-3.2 3.2=100 HG LEU 97 + QD1 LEU 69 OK 30 93 60 53 3.3-6.6 2.1/9130=13...(11) HB VAL 71 - QD1 LEU 69 far 0 100 0 - 5.9-6.2 HB2 PRO 57 - QD1 LEU 26 far 0 51 0 - 5.9-8.5 HB2 PRO 57 - QD1 LEU 69 far 0 96 0 - 6.4-9.0 HB2 MET 68 - QD1 LEU 26 far 0 58 0 - 7.2-8.9 HB2 LEU 95 - QD1 LEU 26 far 0 57 0 - 7.2-11.1 HG LEU 26 - QD1 LEU 69 far 0 83 0 - 7.6-9.7 HD3 LYS 93 - QD1 LEU 69 far 0 100 0 - 7.8-10.7 HG LEU 97 - QD1 LEU 26 far 0 49 0 - 7.9-14.2 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 8.0-10.2 HB2 LYS 114 - QD1 LEU 26 far 0 43 0 - 8.2-10.4 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.9-10.2 HB3 LEU 26 - QD1 LEU 69 far 0 76 0 - 9.1-10.5 HB VAL 71 - QD1 LEU 26 far 0 57 0 - 9.3-10.3 HG2 ARG 124 - QD1 LEU 69 far 0 92 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 9935 from aliabs.peaks (0.33, 1.18, 23.77 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.90: QD1 ILE 91 + QD1 LEU 69 OK 90 90 100 100 4.2-4.5 8593/8595=75...(17) QD2 LEU 42 - QD1 LEU 26 poor 12 37 65 50 3.9-6.1 8405/9899=19...(7) QD2 LEU 42 - QD1 LEU 69 far 0 76 0 - 7.1-7.9 Violated in 20 structures by 0.40 A. Peak 9936 from aliabs.peaks (0.10, 1.18, 23.77 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 73 + QD1 LEU 69 OK 81 81 100 100 4.9-5.6 2.1/8595=100...(24) QG1 VAL 73 - QD1 LEU 26 far 0 40 0 - 9.9-10.8 Violated in 19 structures by 0.45 A. Peak 9937 from aliabs.peaks (2.24, 4.35, 62.26 ppm; 4.85 A): 0 out of 1 assignment used, quality = 0.00: HG2 MET 113 - HA TYR 70 far 0 96 0 - 8.3-11.7 Violated in 20 structures by 5.03 A. Peak 9938 from aliabs.peaks (0.76, 1.67, 31.76 ppm; 4.47 A): 1 out of 8 assignments used, quality = 0.96: QD1 LEU 72 + HB VAL 71 OK 96 96 100 100 3.9-4.6 10171/2.1=87...(23) QD2 LEU 108 - HB2 PRO 57 far 14 95 15 - 4.5-8.6 QG2 VAL 73 - HB VAL 71 far 0 92 0 - 5.9-6.2 QD1 LEU 108 - HB2 PRO 57 far 0 93 0 - 7.1-10.3 QD2 LEU 108 - HB VAL 71 far 0 100 0 - 8.1-9.2 QD1 LEU 108 - HB VAL 71 far 0 99 0 - 8.3-10.4 QG2 VAL 73 - HB2 PRO 57 far 0 84 0 - 9.6-11.9 QD1 LEU 108 - HB2 ARG 145 far 0 55 0 - 9.8-22.7 Violated in 6 structures by 0.01 A. Peak 9939 from aliabs.peaks (1.81, 0.25, 22.30 ppm; 3.63 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 72 - QG2 VAL 71 far 0 60 0 - 4.7-6.8 HB3 MET 68 - QG2 VAL 71 far 0 97 0 - 4.9-5.4 HB3 LEU 72 - QG2 VAL 71 far 0 100 0 - 5.3-5.6 HD3 LYS 34 - QG2 VAL 71 far 0 96 0 - 5.6-9.4 HD2 LYS 34 - QG2 VAL 71 far 0 85 0 - 6.9-9.7 HB2 ARG 124 - QG2 VAL 71 far 0 100 0 - 8.2-10.8 HD3 LYS 36 - QG2 VAL 71 far 0 98 0 - 8.8-12.2 Violated in 20 structures by 0.87 A. Peak 9940 from aliabs.peaks (8.01, 0.59, 20.28 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QG1 VAL 71 OK 100 100 100 100 4.3-5.0 3.0/2103=97, 9905/2.1=91...(22) Violated in 0 structures by 0.00 A. Peak 9942 from aliabs.peaks (8.01, 1.18, 42.88 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + HB2 LEU 72 OK 100 100 100 100 2.9-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 9943 from aliabs.peaks (1.92, 0.77, 26.47 ppm; 3.54 A): 1 out of 17 assignments used, quality = 0.99: QE MET 68 + QD1 LEU 72 OK 99 100 100 99 2.4-3.7 8424/2.1=57...(18) HB ILE 101 - QD1 LEU 108 far 0 88 0 - 4.6-6.3 HB2 MET 59 - QD1 LEU 108 far 0 97 0 - 5.1-7.5 HB3 GLN 111 - QD1 LEU 108 far 0 77 0 - 5.2-6.5 HB3 ARG 89 - QD1 LEU 108 far 0 81 0 - 5.4-7.3 HB3 LYS 93 - QD1 LEU 72 far 0 63 0 - 5.5-7.0 HB2 ARG 89 - QD1 LEU 108 far 0 90 0 - 5.7-7.6 HB3 LEU 69 - QD1 LEU 108 far 0 90 0 - 6.0-7.2 HG13 ILE 83 - QD1 LEU 108 far 0 94 0 - 6.1-8.0 HB3 LEU 69 - QD1 LEU 72 far 0 93 0 - 6.3-8.3 QE MET 68 - QD1 LEU 108 far 0 98 0 - 6.4-8.8 HB3 LYS 93 - QD1 LEU 108 far 0 59 0 - 6.5-7.3 HB2 LYS 86 - QD1 LEU 108 far 0 98 0 - 7.1-10.3 HB2 ARG 89 - QD1 LEU 72 far 0 93 0 - 7.4-9.4 HB3 ARG 89 - QD1 LEU 72 far 0 85 0 - 8.5-10.3 HB2 GLN 62 - QD1 LEU 108 far 0 75 0 - 8.8-12.2 HB2 MET 59 - QD1 LEU 72 far 0 99 0 - 10.0-13.3 Violated in 13 structures by 0.06 A. Peak 9944 from aliabs.peaks (2.43, 0.77, 26.47 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.71: HB ILE 91 + QD1 LEU 108 OK 71 72 100 99 2.3-3.6 3.0/10173=52...(20) HB ILE 91 - QD1 LEU 72 far 4 76 5 - 4.1-6.4 HG3 MET 59 - QD1 LEU 108 far 0 59 0 - 4.8-6.9 HG2 MET 68 - QD1 LEU 72 far 0 100 0 - 5.5-7.6 HG2 MET 68 - QD1 LEU 108 far 0 98 0 - 8.1-10.7 HG3 MET 59 - QD1 LEU 72 far 0 63 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 9945 from aliabs.peaks (2.54, 0.77, 26.47 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: HG3 MET 68 - QD1 LEU 72 far 5 100 5 - 4.5-7.5 HG3 MET 68 - QD1 LEU 108 far 0 98 0 - 7.3-10.0 Violated in 20 structures by 2.71 A. Peak 9947 from aliabs.peaks (0.61, 0.79, 22.25 ppm; 3.18 A): 4 out of 20 assignments used, quality = 0.99: QG1 VAL 71 + QD2 LEU 72 OK 88 89 100 100 2.0-3.1 2.1/8516=57, 8515=39...(24) QD1 LEU 132 + QD1 LEU 79 OK 70 71 100 98 1.9-3.7 10420=40, ~8738=32...(27) QD2 LEU 79 + QD1 LEU 79 OK 44 44 100 100 1.9-2.1 2.1=100 QD1 LEU 132 + QG1 VAL 80 OK 40 45 90 100 3.5-4.4 8755/2.1=72...(35) QD2 LEU 79 - QD2 LEU 126 far 2 38 5 - 4.0-8.5 QD1 LEU 66 - QD2 LEU 95 far 0 54 0 - 4.6-6.5 QD2 LEU 79 - QG2 THR 74 far 0 59 0 - 4.9-5.9 QD2 LEU 79 - QG1 VAL 80 far 0 26 0 - 4.9-5.9 QG1 VAL 71 - QG2 THR 74 far 0 79 0 - 5.2-5.4 QG1 VAL 71 - QD2 LEU 95 far 0 45 0 - 5.2-6.8 QD1 LEU 132 - QD2 LEU 126 far 0 62 0 - 5.6-10.0 QD1 LEU 66 - QD1 LEU 79 far 0 71 0 - 6.4-9.2 QG1 VAL 71 - QD2 LEU 126 far 0 53 0 - 6.9-8.9 QD1 LEU 132 - QG2 THR 74 far 0 90 0 - 7.2-8.4 QD1 LEU 66 - QG2 THR 74 far 0 90 0 - 7.4-8.4 QD1 LEU 66 - QD2 LEU 72 far 0 98 0 - 7.7-9.7 QG1 VAL 71 - QD1 LEU 79 far 0 61 0 - 8.7-10.9 QD2 LEU 79 - QD2 LEU 95 far 0 32 0 - 8.7-10.9 QD1 LEU 66 - QD2 LEU 126 far 0 62 0 - 9.1-12.6 QD2 LEU 79 - QD2 LEU 72 far 0 68 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 9948 from aliabs.peaks (0.11, 0.79, 22.25 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.94: QG1 VAL 73 + QG2 THR 74 OK 82 84 100 98 2.2-2.7 3.2/9956=39...(23) QG1 VAL 73 + QD1 LEU 79 OK 64 65 100 98 2.0-4.2 8797/8616=37...(24) QG1 VAL 73 - QD2 LEU 126 poor 11 57 20 - 3.8-6.8 QG1 VAL 73 - QG1 VAL 80 far 0 41 0 - 6.3-6.5 QG1 VAL 73 - QD2 LEU 72 far 0 93 0 - 6.4-6.7 QG1 VAL 73 - QD2 LEU 95 far 0 49 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 9949 from aliabs.peaks (1.92, 0.79, 22.25 ppm; 3.14 A): 3 out of 39 assignments used, quality = 1.00: QE MET 68 + QD2 LEU 72 OK 99 100 100 99 1.7-3.0 8424=63, 9910/2.1=55...(23) HG13 ILE 83 + QD1 LEU 79 OK 61 70 100 87 2.3-3.7 1.8/2401=25, 2534/2.1=16...(21) QE MET 68 + QD2 LEU 95 OK 53 57 95 99 2.9-4.4 1996/8427=50...(23) HB3 LEU 132 - QD1 LEU 79 far 3 57 5 - 3.6-7.0 HB3 LEU 69 - QD2 LEU 95 far 2 49 5 - 3.8-6.5 HB3 LEU 132 - QG1 VAL 80 far 0 35 0 - 4.5-5.1 HB2 MET 59 - QD2 LEU 95 far 0 56 0 - 4.9-7.9 HB3 LEU 69 - QD1 LEU 79 far 0 65 0 - 5.3-8.4 HG13 ILE 83 - QG1 VAL 80 far 0 44 0 - 5.3-6.2 HB3 LEU 69 - QD2 LEU 72 far 0 93 0 - 5.8-7.8 HB ILE 136 - QD1 LEU 79 far 0 62 0 - 5.8-8.1 HB3 LYS 93 - QD2 LEU 95 far 0 29 0 - 5.8-8.5 HB3 LEU 69 - QG2 THR 74 far 0 84 0 - 5.9-7.4 HB3 LYS 93 - QD2 LEU 72 far 0 63 0 - 6.0-7.1 HB3 GLN 111 - QD1 LEU 79 far 0 54 0 - 6.4-9.1 HB3 GLN 111 - QD2 LEU 95 far 0 40 0 - 6.5-8.8 HB ILE 136 - QG1 VAL 80 far 0 38 0 - 6.7-7.6 HB2 GLN 62 - QD2 LEU 95 far 0 38 0 - 6.9-11.5 QE MET 68 - QG2 THR 74 far 0 93 0 - 7.0-7.4 HB3 LEU 132 - QD2 LEU 126 far 0 49 0 - 7.1-11.6 HB2 PRO 118 - QD2 LEU 126 far 0 60 0 - 8.1-12.9 HG13 ILE 83 - QD2 LEU 126 far 0 61 0 - 8.1-11.9 HG13 ILE 83 - QG2 THR 74 far 0 89 0 - 8.3-9.3 HB3 LEU 69 - QD2 LEU 126 far 0 57 0 - 8.5-12.0 HB ILE 101 - QD2 LEU 95 far 0 48 0 - 8.6-10.7 HB2 ARG 89 - QD2 LEU 72 far 0 93 0 - 8.7-10.5 HB2 LYS 86 - QD1 LEU 79 far 0 75 0 - 8.7-10.1 HB2 ARG 89 - QD2 LEU 95 far 0 49 0 - 9.0-11.6 QE MET 68 - QD1 LEU 79 far 0 74 0 - 9.0-11.5 HB3 ARG 89 - QD2 LEU 95 far 0 43 0 - 9.1-11.8 HB2 PRO 118 - QG2 THR 74 far 0 88 0 - 9.2-11.4 HB3 ARG 89 - QD2 LEU 72 far 0 85 0 - 9.4-10.5 HB2 PRO 118 - QD1 LEU 79 far 0 69 0 - 9.4-11.5 HB3 LEU 132 - QG2 THR 74 far 0 75 0 - 9.6-10.7 QE MET 68 - QD2 LEU 126 far 0 65 0 - 9.6-11.8 HB2 LYS 86 - QG1 VAL 80 far 0 48 0 - 9.6-10.5 HB2 ARG 140 - QD1 LEU 79 far 0 72 0 - 9.7-11.7 HB2 MET 59 - QD2 LEU 72 far 0 99 0 - 9.8-12.5 HB2 ARG 140 - QG1 VAL 80 far 0 45 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9952 from aliabs.peaks (2.43, 0.79, 22.25 ppm; 3.76 A): 3 out of 22 assignments used, quality = 0.89: HG2 MET 68 + QD2 LEU 72 OK 63 100 65 98 4.4-6.8 1995/8424=48...(17) HG2 MET 68 + QD2 LEU 95 OK 58 58 100 100 2.8-4.1 8428=97, 1.8/8427=91...(31) HG3 GLU 131 + QG1 VAL 80 OK 26 28 95 100 3.0-5.0 2.9/10290=41, ~8751=41...(24) HB ILE 91 - QD2 LEU 95 poor 18 32 55 - 3.6-6.6 HB ILE 91 - QD2 LEU 72 far 0 68 0 - 5.2-5.9 HB ILE 91 - QD1 LEU 79 far 0 44 0 - 6.4-9.4 HG3 GLU 131 - QD2 LEU 126 far 0 39 0 - 6.9-12.7 HG3 GLN 133 - QG1 VAL 80 far 0 42 0 - 7.3-8.5 HG3 GLN 133 - QD1 LEU 79 far 0 68 0 - 7.6-10.5 HG3 GLU 131 - QD1 LEU 79 far 0 46 0 - 8.1-11.3 HG2 GLN 133 - QG1 VAL 80 far 0 43 0 - 8.1-9.1 HG2 GLN 133 - QD1 LEU 79 far 0 69 0 - 8.3-11.4 QE MET 46 - QD1 LEU 79 far 0 70 0 - 8.3-9.3 HB3 PRO 118 - QD2 LEU 126 far 0 53 0 - 8.5-13.4 HB ILE 91 - QG2 THR 74 far 0 59 0 - 8.6-9.2 HB3 PRO 118 - QD1 LEU 79 far 0 61 0 - 8.8-11.4 QE MET 46 - QD2 LEU 126 far 0 61 0 - 9.3-13.6 QE MET 46 - QG2 THR 74 far 0 89 0 - 9.3-11.0 HG3 GLU 28 - QD2 LEU 95 far 0 37 0 - 9.4-12.9 HB3 PRO 118 - QG2 THR 74 far 0 79 0 - 9.5-11.5 HG2 MET 68 - QG2 THR 74 far 0 94 0 - 9.5-9.9 HG3 GLU 131 - QG2 THR 74 far 0 61 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 9953 from aliabs.peaks (2.57, 0.79, 22.25 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.76: HG3 MET 68 + QD2 LEU 72 OK 64 68 95 98 4.5-6.1 3.3/8424=52, ~9910=38...(15) HG3 MET 68 + QD2 LEU 95 OK 32 32 100 100 1.9-3.5 1.8/8428=91, 8427=56...(29) Violated in 0 structures by 0.00 A. Peak 9954 from aliabs.peaks (3.09, 0.79, 22.25 ppm; 3.65 A): 2 out of 24 assignments used, quality = 0.92: HA2 GLY 78 + QG2 THR 74 OK 87 88 100 99 2.9-4.3 8705=62, 3.0/8700=44...(14) HA2 GLY 78 + QD2 LEU 126 OK 42 60 70 100 2.2-5.5 10256/2.1=70, ~10253=47...(20) HD2 ARG 109 - QD1 LEU 79 poor 10 50 20 - 4.2-6.2 HB3 ASN 96 - QD2 LEU 95 poor 8 31 25 - 3.8-6.3 HA2 GLY 78 - QD1 LEU 79 far 0 69 0 - 5.5-6.3 HB3 ASP 30 - QD2 LEU 72 far 0 85 0 - 5.6-9.8 HA2 GLY 78 - QG1 VAL 80 far 0 43 0 - 5.7-7.3 HB3 ASP 30 - QD2 LEU 95 far 0 43 0 - 5.9-9.0 HA TYR 119 - QD2 LEU 126 far 0 55 0 - 6.1-10.5 HA ALA 105 - QD1 LEU 79 far 0 64 0 - 6.7-9.1 HB3 TRP 88 - QD1 LEU 79 far 0 61 0 - 6.8-9.0 HD2 ARG 109 - QG1 VAL 80 far 0 30 0 - 6.9-9.2 HE2 LYS 86 - QG1 VAL 80 far 0 26 0 - 7.1-10.0 HA TYR 119 - QG2 THR 74 far 0 82 0 - 7.1-8.2 HB3 ASN 96 - QD2 LEU 72 far 0 65 0 - 7.3-9.6 HB3 TRP 88 - QD2 LEU 95 far 0 45 0 - 7.6-11.1 HE3 LYS 86 - QG1 VAL 80 far 0 25 0 - 7.8-10.3 HA ALA 105 - QD2 LEU 95 far 0 48 0 - 7.9-10.1 HA2 GLY 78 - QD2 LEU 72 far 0 97 0 - 8.9-10.5 HB3 TRP 88 - QD2 LEU 72 far 0 89 0 - 9.0-10.2 HE2 LYS 86 - QD1 LEU 79 far 0 44 0 - 9.1-11.2 HA ALA 105 - QD2 LEU 72 far 0 92 0 - 9.3-11.0 HA TYR 119 - QD1 LEU 79 far 0 64 0 - 9.5-10.9 HE3 LYS 86 - QD1 LEU 79 far 0 42 0 - 9.9-11.2 Violated in 3 structures by 0.03 A. Peak 9955 from aliabs.peaks (2.98, 0.79, 22.25 ppm; 4.10 A): 2 out of 29 assignments used, quality = 0.99: HA VAL 71 + QG2 THR 74 OK 93 93 100 100 3.8-4.1 8503/3.0=73, 8496=60...(13) HA VAL 71 + QD2 LEU 72 OK 85 100 85 100 4.4-5.4 2093/8516=75...(25) HB3 PHE 67 - QD2 LEU 95 far 0 35 0 - 5.3-6.4 HA VAL 82 - QD1 LEU 79 far 0 64 0 - 5.5-7.1 HB3 ASN 128 - QG1 VAL 80 far 0 34 0 - 5.5-7.5 HE2 LYS 85 - QG1 VAL 80 far 0 25 0 - 5.6-9.0 HB3 PHE 67 - QD2 LEU 72 far 0 73 0 - 6.4-8.8 HB2 ASP 30 - QD2 LEU 72 far 0 100 0 - 6.6-9.0 HA VAL 71 - QD2 LEU 126 far 0 65 0 - 6.6-8.9 HA VAL 82 - QG1 VAL 80 far 0 40 0 - 6.6-7.1 HA VAL 71 - QD2 LEU 95 far 0 57 0 - 6.8-8.7 HB2 ASP 30 - QD2 LEU 95 far 0 57 0 - 6.8-9.0 HB3 ASN 128 - QD2 LEU 126 far 0 48 0 - 7.5-10.4 HE2 LYS 85 - QD2 LEU 126 far 0 36 0 - 7.6-11.8 HA VAL 82 - QD2 LEU 126 far 0 55 0 - 7.6-10.9 HB2 TYR 115 - QD1 LEU 79 far 0 46 0 - 7.8-10.5 HE2 LYS 93 - QD2 LEU 95 far 0 32 0 - 8.1-11.6 HA VAL 82 - QG2 THR 74 far 0 82 0 - 8.1-8.7 HE2 LYS 93 - QD2 LEU 72 far 0 68 0 - 8.2-10.5 HA VAL 71 - QD1 LEU 79 far 0 74 0 - 8.6-11.1 HA VAL 82 - QD2 LEU 72 far 0 92 0 - 8.6-9.8 HB2 TYR 115 - QD2 LEU 95 far 0 34 0 - 8.6-12.5 HE2 LYS 85 - QD1 LEU 79 far 0 42 0 - 8.7-11.5 HB2 PHE 106 - QD1 LEU 79 far 0 48 0 - 8.8-10.8 HB3 ASN 128 - QD1 LEU 79 far 0 55 0 - 8.8-11.6 HB3 PHE 67 - QG2 THR 74 far 0 64 0 - 9.0-9.5 HE2 LYS 85 - QG2 THR 74 far 0 56 0 - 9.1-12.2 HB2 TYR 115 - QG2 THR 74 far 0 61 0 - 9.1-11.5 HA VAL 82 - QD2 LEU 95 far 0 48 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 9956 from aliabs.peaks (3.19, 0.79, 22.25 ppm; 3.95 A): 1 out of 13 assignments used, quality = 0.79: HA VAL 73 + QG2 THR 74 OK 79 89 90 99 4.7-4.9 3.6/2196=55, 3.2/9948=38...(19) HA VAL 73 - QD1 LEU 79 poor 14 70 20 - 4.6-7.0 HB3 TYR 117 - QD1 LEU 79 far 5 46 10 - 4.5-8.8 HA VAL 73 - QD2 LEU 72 far 0 97 0 - 5.7-6.0 HA VAL 73 - QD2 LEU 126 far 0 61 0 - 6.5-9.4 HA VAL 73 - QD2 LEU 95 far 0 53 0 - 6.7-9.5 HB3 TYR 117 - QD2 LEU 126 far 0 39 0 - 7.1-13.6 HB3 TYR 117 - QG2 THR 74 far 0 61 0 - 7.5-10.8 HA VAL 73 - QG1 VAL 80 far 0 44 0 - 8.8-9.2 HB3 TYR 117 - QG1 VAL 80 far 0 28 0 - 9.1-11.7 HA LEU 39 - QG2 THR 74 far 0 90 0 - 9.4-10.5 HD3 ARG 140 - QD1 LEU 79 far 0 44 0 - 9.9-12.1 HA LEU 39 - QD2 LEU 95 far 0 54 0 - 9.9-11.3 Violated in 20 structures by 0.85 A. Peak 9957 from aliabs.peaks (3.99, 0.77, 26.47 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 69 - QD1 LEU 72 far 5 93 5 - 3.8-6.1 HA LEU 69 - QD1 LEU 108 far 4 90 5 - 4.6-6.4 HA GLU 75 - QD1 LEU 72 far 0 95 0 - 5.3-8.4 HB2 SER 103 - QD1 LEU 108 far 0 83 0 - 6.4-8.0 HB3 SER 100 - QD1 LEU 108 far 0 83 0 - 8.2-12.0 HA VAL 63 - QD1 LEU 108 far 0 59 0 - 9.0-11.1 HA MET 113 - QD1 LEU 108 far 0 98 0 - 9.5-10.8 Violated in 19 structures by 0.44 A. Peak 9958 from aliabs.peaks (3.98, 0.79, 22.25 ppm; 3.58 A): 5 out of 30 assignments used, quality = 0.96: HA3 GLY 94 + QD2 LEU 72 OK 67 68 100 99 2.0-3.1 9258/2.1=72, 3.0/8546=39...(18) HA LEU 69 + QD2 LEU 72 OK 61 73 95 87 3.6-5.6 6753/2148=23...(17) HB3 SER 127 + QG1 VAL 80 OK 38 42 90 100 2.9-5.7 9991/2.1=68, ~8747=44...(14) HA MET 113 + QD1 LEU 79 OK 35 65 55 98 3.6-5.2 8729/2.1=49, 3.0/9316=43...(22) HA LEU 69 + QD2 LEU 95 OK 30 35 85 99 2.6-5.2 2.9/8466=61, 9066/2.1=55...(26) HA3 GLY 94 - QD2 LEU 95 poor 18 32 55 - 2.5-6.2 HB3 SER 127 - QD2 LEU 126 far 6 59 10 - 3.6-7.1 HA GLU 75 - QD2 LEU 126 far 0 66 0 - 4.6-7.9 HB3 SER 127 - QD1 LEU 79 far 0 68 0 - 5.3-8.8 HA GLU 75 - QG2 THR 74 far 0 93 0 - 5.4-5.4 HB3 SER 127 - QG2 THR 74 far 0 86 0 - 5.5-8.7 HB3 SER 138 - QG1 VAL 80 far 0 41 0 - 5.9-7.2 HA GLU 75 - QD2 LEU 72 far 0 100 0 - 6.2-7.1 HA LEU 69 - QD1 LEU 79 far 0 48 0 - 6.3-9.4 HA LEU 69 - QG2 THR 74 far 0 64 0 - 6.3-6.8 HA PHE 106 - QD1 LEU 79 far 0 38 0 - 6.7-8.7 HA GLU 122 - QD2 LEU 126 far 0 34 0 - 6.8-10.6 HB2 SER 138 - QG1 VAL 80 far 0 42 0 - 6.8-8.3 HA MET 113 - QD2 LEU 126 far 0 57 0 - 7.3-12.7 HA LYS 114 - QD1 LEU 79 far 0 62 0 - 7.3-8.6 HA MET 113 - QG2 THR 74 far 0 84 0 - 7.8-9.1 HB3 SER 138 - QD1 LEU 79 far 0 65 0 - 8.6-10.7 HA GLU 122 - QG2 THR 74 far 0 54 0 - 8.6-10.1 HA MET 113 - QG1 VAL 80 far 0 41 0 - 8.9-10.1 HA ALA 60 - QD2 LEU 95 far 0 32 0 - 9.0-11.8 HA LEU 69 - QD2 LEU 126 far 0 41 0 - 9.1-12.4 HA GLU 75 - QD1 LEU 79 far 0 75 0 - 9.5-11.3 HA GLU 75 - QD2 LEU 95 far 0 57 0 - 9.6-12.2 HA3 GLY 94 - QG2 THR 74 far 0 59 0 - 9.8-11.3 HB2 SER 138 - QD1 LEU 79 far 0 66 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9959 from aliabs.peaks (7.22, 0.77, 26.47 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.66: HE3 TRP 88 + QD1 LEU 108 OK 66 67 100 99 2.1-3.0 2.5/9916=62...(23) HE3 TRP 88 - QD1 LEU 72 far 0 71 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 9960 from aliabs.peaks (6.54, 0.77, 26.47 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.87: HZ3 TRP 88 + QD1 LEU 108 OK 87 87 100 100 3.4-4.3 2.5/9914=86, ~10226=53...(24) HZ3 TRP 88 - QD1 LEU 72 far 0 90 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 9961 from aliabs.peaks (8.60, 0.77, 23.82 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: H LEU 72 + QG2 VAL 73 OK 99 99 100 100 4.3-4.7 3.0/2179=95...(17) H LEU 72 - QD2 LEU 108 far 0 78 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 9962 from aliabs.peaks (6.96, 0.80, 22.30 ppm; 4.22 A): 1 out of 12 assignments used, quality = 0.53: QD TYR 112 + QD1 LEU 79 OK 53 53 100 99 2.1-3.7 4.5/9298=46, 4.9/9316=39...(22) QD TYR 112 - QG2 THR 74 far 0 68 0 - 5.3-6.0 QD TYR 112 - QD2 LEU 95 far 0 38 0 - 5.5-7.5 QD TYR 112 - QD2 LEU 126 far 0 53 0 - 5.9-10.1 QD PHE 38 - QG2 THR 74 far 0 83 0 - 6.3-7.7 QD TYR 112 - QD2 LEU 72 far 0 59 0 - 6.9-8.3 QD PHE 38 - QD2 LEU 126 far 0 66 0 - 7.8-11.1 QD PHE 38 - QD2 LEU 72 far 0 73 0 - 7.8-9.8 QD TYR 112 - QG1 VAL 80 far 0 36 0 - 7.9-8.7 QD PHE 38 - QD2 LEU 95 far 0 48 0 - 8.0-9.6 QD PHE 23 - QD2 LEU 95 far 0 61 0 - 8.8-12.4 QD PHE 38 - QD1 LEU 79 far 0 66 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 9968 from aliabs.peaks (0.79, 3.98, 59.14 ppm; 4.48 A): 1 out of 9 assignments used, quality = 0.32: QD1 LEU 72 + HA GLU 75 OK 32 73 45 97 5.3-8.4 8633/2225=58, ~11608=42...(13) QD2 LEU 126 - HA GLU 75 lone 4 95 30 13 4.6-7.9 8672/8683=12 QG2 THR 74 - HA GLU 75 far 0 99 0 - 5.4-5.4 QD2 LEU 72 - HA GLU 75 far 0 100 0 - 6.2-7.1 QD1 LEU 79 - HA LYS 114 far 0 36 0 - 7.3-8.6 QG2 VAL 73 - HA GLU 75 far 0 81 0 - 7.5-7.6 QD1 ILE 136 - HA LYS 114 far 0 27 0 - 7.5-9.2 QD1 LEU 79 - HA GLU 75 far 0 100 0 - 9.5-11.3 QD2 LEU 95 - HA GLU 75 far 0 100 0 - 9.6-12.2 Violated in 20 structures by 1.19 A. Peak 9969 from aliabs.peaks (0.78, 2.29, 36.56 ppm; 3.97 A): 7 out of 35 assignments used, quality = 1.00: QD2 LEU 72 + HG3 GLU 75 OK 96 96 100 100 3.3-4.5 2.1/8642=58...(20) QD1 LEU 72 + HG3 GLU 75 OK 93 98 95 100 2.1-5.3 8633/1.8=73...(22) QG1 VAL 80 + HG2 GLU 131 OK 36 36 100 100 1.8-4.7 2.1/8751=41, ~8752=36...(21) QD2 LEU 126 + HG3 GLU 120 OK 28 51 60 90 1.7-6.5 2.1/9494=47, ~9494=22...(18) QG2 THR 74 + HG3 GLU 120 OK 25 67 80 46 1.9-5.3 8618/3.8=14...(8) QG2 THR 74 + HG2 GLU 120 OK 23 63 85 42 2.1-5.5 8618/3.8=14, 9438/4.9=11...(8) QD2 LEU 126 + HG2 GLU 120 OK 21 48 50 88 1.9-7.4 ~9494=32, 2.1/9494=31...(16) QD1 LEU 79 - HG3 GLU 120 far 3 69 5 - 4.2-7.9 QD1 LEU 72 - HG2 GLU 90 far 2 36 5 - 4.6-7.1 QD1 LEU 79 - HG2 GLU 120 far 0 65 0 - 5.0-8.5 QG2 VAL 73 - HG3 GLU 75 far 0 99 0 - 5.3-6.0 QG2 THR 74 - HG3 GLU 75 far 0 81 0 - 5.7-6.5 QG2 VAL 73 - HG2 GLU 120 far 0 84 0 - 5.7-8.7 QG2 VAL 73 - HG3 GLU 120 far 0 89 0 - 5.8-8.7 QD1 ILE 136 - HG2 GLU 131 far 0 68 0 - 5.9-9.1 QG1 VAL 80 - HG2 GLU 120 far 0 48 0 - 6.6-9.8 QD2 LEU 72 - HG2 GLU 90 far 0 34 0 - 6.7-8.3 QD2 LEU 126 - HG3 GLU 75 far 0 63 0 - 6.9-9.5 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 6.9-9.3 QG1 VAL 80 - HG3 GLU 120 far 0 51 0 - 7.0-11.0 QD2 LEU 95 - HG3 GLU 75 far 0 87 0 - 7.1-9.6 QD1 ILE 136 - HG3 GLU 120 far 0 90 0 - 7.1-12.3 QD2 LEU 126 - HG2 GLU 131 far 0 36 0 - 7.4-12.0 QG2 VAL 73 - HG2 GLU 90 far 0 38 0 - 7.4-8.8 QD1 ILE 136 - HG2 GLU 120 far 0 86 0 - 7.6-11.2 QD1 LEU 79 - HG2 GLU 131 far 0 50 0 - 7.7-11.3 QD2 LEU 108 - HG2 GLU 90 far 0 27 0 - 8.1-10.4 QD2 LEU 95 - HG2 GLU 90 far 0 29 0 - 8.3-11.2 QD1 LEU 79 - HG3 GLU 75 far 0 83 0 - 8.4-11.0 QD2 LEU 108 - HG3 GLU 75 far 0 83 0 - 8.8-10.7 QD1 LEU 108 - HG3 GLU 75 far 0 93 0 - 8.9-10.3 QD2 LEU 72 - HG2 GLU 120 far 0 79 0 - 9.3-13.2 QD1 LEU 79 - HG2 GLU 90 far 0 27 0 - 9.6-12.9 QD2 LEU 72 - HG3 GLU 120 far 0 83 0 - 9.7-13.0 QD1 LEU 72 - HG2 GLU 120 far 0 82 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 9970 from aliabs.peaks (1.53, 2.29, 36.56 ppm; 3.93 A): 2 out of 21 assignments used, quality = 1.00: HG3 LYS 76 + HG3 GLU 75 OK 100 100 100 100 3.6-4.4 2284/2237=48...(26) HD2 LYS 76 + HG3 GLU 75 OK 83 93 90 99 2.5-5.3 2295/2237=39...(24) QB ALA 135 - HG2 GLU 131 poor 20 65 30 - 3.9-6.9 HG3 LYS 76 - HG2 GLU 90 poor 12 38 30 - 3.7-6.7 HD2 LYS 76 - HG2 GLU 90 far 5 33 15 - 4.5-6.5 HB3 LEU 79 - HG2 GLU 120 lone 1 67 50 4 2.8-7.5 2378/9494=3 HB3 LEU 79 - HG3 GLU 120 lone 1 71 35 6 2.6-7.7 2378/9494=4 HB2 LYS 123 - HG3 GLU 120 far 0 77 0 - 5.0-9.8 HG2 LYS 93 - HG2 GLU 90 far 0 35 0 - 5.3-9.4 HG3 LYS 85 - HG2 GLU 90 far 0 39 0 - 5.7-10.1 HB2 LYS 123 - HG2 GLU 120 far 0 73 0 - 6.2-9.8 HB2 GLU 122 - HG3 GLU 120 far 0 90 0 - 6.9-9.2 HB3 LEU 79 - HG2 GLU 131 far 0 52 0 - 6.9-12.2 HB2 GLU 122 - HG2 GLU 120 far 0 86 0 - 7.2-9.5 QB ALA 135 - HG2 GLU 120 far 0 83 0 - 7.8-11.0 QB ALA 135 - HG3 GLU 120 far 0 87 0 - 8.0-12.3 HG3 LYS 85 - HG3 GLU 75 far 0 100 0 - 8.8-10.7 QB ALA 135 - HG3 GLU 142 far 0 72 0 - 9.0-12.2 HG3 LYS 85 - HG2 GLU 131 far 0 69 0 - 9.4-14.8 HB3 LEU 79 - HG3 GLU 75 far 0 85 0 - 9.4-11.8 HG2 LYS 93 - HG3 GLU 75 far 0 97 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 9971 from aliabs.peaks (0.24, 2.29, 36.56 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.30: QG2 VAL 71 + HG3 GLU 75 OK 30 100 30 100 6.0-6.7 2.1/8643=100, ~8631=60...(13) QG2 VAL 71 - HG3 GLU 120 far 0 90 0 - 6.6-11.1 QG2 VAL 71 - HG2 GLU 120 far 0 86 0 - 6.8-11.1 Violated in 20 structures by 1.18 A. Peak 9972 from aliabs.peaks (0.25, 2.20, 36.56 ppm; 5.39 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 71 - HG2 GLU 75 far 0 100 0 - 7.2-7.8 Violated in 20 structures by 2.19 A. Peak 9973 from aliabs.peaks (2.30, 4.37, 44.28 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.90: HG3 GLU 81 + HA3 GLY 77 OK 90 100 90 100 3.4-6.0 8773=100, 1.8/8768=96...(16) HG3 GLU 75 - HA3 GLY 77 far 0 99 0 - 7.2-7.8 HG3 GLU 120 - HA3 GLY 77 far 0 99 0 - 7.5-11.0 HG2 GLU 120 - HA3 GLY 77 far 0 95 0 - 7.5-11.2 HG2 GLU 90 - HA3 GLY 77 far 0 76 0 - 9.4-13.3 HG2 GLU 131 - HA3 GLY 77 far 0 78 0 - 9.9-13.8 Violated in 3 structures by 0.14 A. Peak 9975 from aliabs.peaks (6.44, 0.80, 22.65 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.93: HH2 TRP 88 + QD1 LEU 79 OK 93 99 95 99 1.9-4.8 2.5/8720=70, 2.4/9935=47...(21) HH2 TRP 88 - QG2 THR 74 far 0 85 0 - 6.9-7.5 HH2 TRP 88 - QD2 LEU 95 far 0 96 0 - 7.2-9.9 HH2 TRP 88 - QD2 LEU 72 far 0 73 0 - 8.3-9.5 Violated in 1 structures by 0.06 A. Peak 9976 from aliabs.peaks (6.56, 0.80, 22.65 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 117 - QD1 LEU 79 far 5 100 5 - 4.5-7.0 QE TYR 117 - QG2 THR 74 far 0 87 0 - 7.9-10.4 Violated in 20 structures by 2.06 A. Peak 9977 from aliabs.peaks (6.85, 0.80, 22.65 ppm; 3.39 A): 1 out of 7 assignments used, quality = 0.92: HZ2 TRP 88 + QD1 LEU 79 OK 92 93 100 98 1.8-4.0 2.5/8721=61, 8718/2.1=47...(21) QD PHE 67 - QD2 LEU 95 far 0 89 0 - 5.0-5.9 QD PHE 67 - QD2 LEU 72 far 0 65 0 - 5.1-6.8 QD PHE 67 - QG2 THR 74 far 0 77 0 - 7.3-7.8 HZ2 TRP 88 - QG2 THR 74 far 0 77 0 - 8.2-8.9 HZ2 TRP 88 - QD2 LEU 95 far 0 89 0 - 9.0-11.6 HZ2 TRP 88 - QD2 LEU 72 far 0 65 0 - 9.9-10.8 Violated in 1 structures by 0.03 A. Peak 9978 from aliabs.peaks (6.94, 0.80, 22.65 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.97: QD TYR 112 + QD1 LEU 79 OK 97 97 100 99 2.1-3.7 8717/2.1=68...(22) QD TYR 112 - QG2 THR 74 far 0 82 0 - 5.3-6.0 QD TYR 112 - QD2 LEU 95 far 0 94 0 - 5.5-7.5 QD TYR 112 - QD2 LEU 72 far 0 70 0 - 6.9-8.3 QD PHE 23 - QD2 LEU 95 far 0 97 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 9979 from aliabs.peaks (7.13, 0.80, 22.65 ppm; 4.04 A): 1 out of 9 assignments used, quality = 0.58: H MET 68 + QD2 LEU 95 OK 58 59 100 99 3.4-4.3 4.3/8466=52, 4.4/8427=51...(17) QD TYR 117 - QD1 LEU 79 poor 19 96 20 - 3.9-6.9 H MET 68 - QD2 LEU 72 far 0 40 0 - 5.0-7.3 QD TYR 117 - QG2 THR 74 far 0 80 0 - 6.5-9.5 QD PHE 106 - QD1 LEU 79 far 0 100 0 - 7.4-9.4 QE PHE 45 - QG2 THR 74 far 0 77 0 - 8.3-10.7 H MET 68 - QG2 THR 74 far 0 49 0 - 8.4-8.8 HZ PHE 106 - QD1 LEU 79 far 0 100 0 - 8.8-11.4 QE PHE 45 - QD1 LEU 79 far 0 93 0 - 9.7-11.6 Violated in 4 structures by 0.04 A. Peak 9980 from aliabs.peaks (7.31, 0.80, 22.65 ppm; 5.11 A): 2 out of 11 assignments used, quality = 0.95: H PHE 67 + QD2 LEU 95 OK 78 98 80 100 4.6-6.4 11231=98, 6659/8443=85...(15) H GLU 81 + QD1 LEU 79 OK 77 78 100 98 4.5-5.6 8778/3.1=50, ~6860=50...(9) H GLU 81 - QG2 THR 74 far 0 62 0 - 6.5-7.0 H ASP 30 - QD2 LEU 95 far 0 98 0 - 6.5-9.1 H PHE 67 - QD2 LEU 72 far 0 75 0 - 7.3-9.4 QD TYR 115 - QD1 LEU 79 far 0 100 0 - 7.5-9.3 QE PHE 106 - QD1 LEU 79 far 0 76 0 - 7.6-9.8 H ASP 30 - QD2 LEU 72 far 0 75 0 - 7.8-10.6 QD TYR 115 - QD2 LEU 95 far 0 98 0 - 8.3-10.0 H PHE 67 - QG2 THR 74 far 0 87 0 - 8.8-9.3 QD TYR 115 - QG2 THR 74 far 0 87 0 - 9.7-10.6 Violated in 1 structures by 0.00 A. Peak 9981 from aliabs.peaks (6.56, 0.64, 26.93 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + QD2 LEU 79 OK 99 100 100 99 3.4-4.8 2.2/8716=76...(8) Violated in 8 structures by 0.08 A. Peak 9982 from aliabs.peaks (-1.12, 0.80, 22.65 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.94: QG1 VAL 82 + QD1 LEU 79 OK 94 99 95 100 3.0-5.6 2.1/11005=58...(21) QG1 VAL 82 - QD2 LEU 95 far 0 96 0 - 6.3-8.7 QG1 VAL 82 - QD2 LEU 72 far 0 72 0 - 6.4-7.1 QG1 VAL 82 - QG2 THR 74 far 0 84 0 - 6.5-7.0 Violated in 4 structures by 0.09 A. Peak 9983 from aliabs.peaks (0.60, 3.13, 67.65 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HA VAL 80 OK 100 100 100 100 2.7-3.5 8755/2426=86...(34) Violated in 0 structures by 0.00 A. Peak 9984 from aliabs.peaks (0.69, 0.91, 24.85 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 83 + QG2 VAL 80 OK 99 100 100 99 3.1-3.6 10004/8755=62...(22) QD2 LEU 87 - QG2 VAL 80 far 0 63 0 - 7.8-9.8 HB3 LEU 116 - QG2 VAL 80 far 0 96 0 - 8.8-10.2 Violated in 12 structures by 0.08 A. Peak 9986 from aliabs.peaks (1.36, 0.91, 24.85 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 132 + QG2 VAL 80 OK 97 97 100 100 3.9-4.2 2.1/8755=85, 2.1/9596=73...(23) HB VAL 82 - QG2 VAL 80 far 0 71 0 - 6.1-6.6 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 6.6-9.4 Violated in 20 structures by 0.43 A. Peak 9987 from aliabs.peaks (1.95, 0.91, 24.85 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 132 + QG2 VAL 80 OK 96 96 100 100 2.8-3.1 1.8/8754=79, 3.2/8755=67...(31) HG13 ILE 83 - QG2 VAL 80 far 0 81 0 - 5.3-6.1 HB ILE 136 - QG2 VAL 80 far 0 92 0 - 6.9-7.2 HB2 PRO 118 - QG2 VAL 80 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9988 from aliabs.peaks (4.01, 1.83, 30.54 ppm; 4.34 A): 3 out of 7 assignments used, quality = 1.00: HB3 SER 127 + HB VAL 80 OK 96 96 100 100 2.1-4.8 9521/2.1=76...(13) HA LEU 69 + HB3 MET 68 OK 90 90 100 100 4.3-4.6 2.9/6686=69, ~6685=47...(21) HA GLU 81 + HB VAL 80 OK 80 81 100 99 4.1-4.5 2.9/6873=75, 9970/2.1=56...(9) HB2 SER 138 - HB2 ARG 141 far 0 92 0 - 5.9-8.0 HB3 SER 138 - HB2 ARG 141 far 0 93 0 - 6.7-8.3 HB3 SER 138 - HB VAL 80 far 0 97 0 - 9.3-10.8 HA MET 113 - HB VAL 80 far 0 97 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 9989 from aliabs.peaks (2.30, 0.81, 21.79 ppm; 3.31 A): 3 out of 20 assignments used, quality = 0.76: HG2 GLU 131 + QG1 VAL 80 OK 48 81 60 99 1.8-4.7 2.9/8759=46, 2.9/9557=34...(24) HG3 GLU 120 + QD2 LEU 126 OK 40 95 55 77 1.7-6.5 9494/2.1=34, ~9494=15...(18) HG2 GLU 120 + QD2 LEU 126 OK 22 89 35 71 1.9-7.4 9494/2.1=22, ~9494=22...(14) HG3 GLU 120 - QG2 THR 74 poor 14 62 60 38 1.9-5.3 9494/4304=15, 4.9/9438=9...(10) HG2 GLU 120 - QG2 THR 74 poor 9 57 50 32 2.1-5.5 9494/4304=10, 4.9/9438=9...(8) HG3 GLU 75 - QD2 LEU 72 far 7 47 15 - 3.3-4.5 HG3 GLU 81 - QG1 VAL 80 far 0 100 0 - 4.4-5.5 HG3 GLU 75 - QG2 THR 74 far 0 62 0 - 5.7-6.5 HG3 GLU 81 - QD2 LEU 126 far 0 96 0 - 5.8-9.2 HG3 GLU 81 - QG2 THR 74 far 0 64 0 - 6.4-9.2 HG2 GLU 120 - QG1 VAL 80 far 0 96 0 - 6.6-9.8 HG2 GLU 90 - QD2 LEU 72 far 0 31 0 - 6.7-8.3 HG3 GLU 75 - QD2 LEU 126 far 0 95 0 - 6.9-9.5 HG3 GLU 120 - QG1 VAL 80 far 0 99 0 - 7.0-11.0 HG2 GLU 131 - QD2 LEU 126 far 0 74 0 - 7.4-12.0 HB3 MET 113 - QG1 VAL 80 far 0 73 0 - 7.9-10.7 HB3 MET 113 - QD2 LEU 126 far 0 67 0 - 8.3-14.7 HB3 MET 113 - QG2 THR 74 far 0 40 0 - 9.0-11.2 HG2 GLU 120 - QD2 LEU 72 far 0 42 0 - 9.3-13.2 HG3 GLU 120 - QD2 LEU 72 far 0 47 0 - 9.7-13.0 Violated in 8 structures by 0.25 A. Peak 9990 from aliabs.peaks (2.45, 0.81, 21.79 ppm; 4.17 A): 3 out of 8 assignments used, quality = 1.00: HG3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 3.0-5.0 2.9/8759=70, 2.9/9557=56...(28) HB3 GLU 131 + QG1 VAL 80 OK 85 85 100 100 3.2-4.4 1.8/8759=88, 9557=62...(28) HG2 MET 68 + QD2 LEU 72 OK 30 33 95 97 4.4-6.8 3.3/8424=48, ~9910=39...(17) HB2 ASP 65 - QD2 LEU 72 far 0 25 0 - 5.5-8.4 HG3 GLU 131 - QD2 LEU 126 far 0 95 0 - 6.9-12.7 HB3 GLU 131 - QD2 LEU 126 far 0 78 0 - 8.3-11.3 HG2 MET 68 - QG2 THR 74 far 0 45 0 - 9.5-9.9 HG3 GLU 131 - QG2 THR 74 far 0 63 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 9991 from aliabs.peaks (3.98, 0.91, 24.85 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.94: HB3 SER 127 + QG2 VAL 80 OK 94 95 100 100 1.9-3.7 1.8/8747=73, 9521=68...(17) HA MET 113 - QG2 VAL 80 far 0 92 0 - 6.7-7.8 HB3 SER 138 - QG2 VAL 80 far 0 92 0 - 7.8-8.5 HB2 SER 138 - QG2 VAL 80 far 0 93 0 - 8.9-9.7 HA GLU 122 - QG2 VAL 80 far 0 60 0 - 10.0-11.4 HA PHE 106 - QG2 VAL 80 far 0 63 0 - 10.0-11.7 Violated in 2 structures by 0.01 A. Peak 9992 from aliabs.peaks (4.63, 0.91, 24.85 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 129 + QG2 VAL 80 OK 100 100 100 100 4.0-4.6 9591/9596=82...(11) HA ARG 124 - QG2 VAL 80 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 9993 from aliabs.peaks (4.64, 0.81, 21.79 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.79: HA ARG 124 + QD2 LEU 126 OK 79 93 85 100 2.6-5.7 10673=71, 10342/2.1=53...(25) HA ARG 124 - QG2 THR 74 far 0 60 0 - 4.6-7.7 HA PRO 129 - QG1 VAL 80 far 0 99 0 - 6.1-6.6 HA PRO 129 - QD2 LEU 126 far 0 95 0 - 6.7-11.0 HA LEU 87 - QD2 LEU 72 far 0 48 0 - 8.2-10.5 HA ASN 139 - QG1 VAL 80 far 0 97 0 - 8.9-10.5 HA PRO 129 - QG2 THR 74 far 0 62 0 - 9.4-11.0 Violated in 17 structures by 0.56 A. Peak 9994 from aliabs.peaks (3.51, 1.74, 29.11 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.99: HA2 GLY 77 + HB2 GLU 81 OK 97 97 100 100 2.9-5.0 8771/3.0=67, 8769/3.0=67...(24) HA2 GLY 77 + HB3 GLU 81 OK 77 82 95 100 2.9-5.7 8771/3.0=67, 8769/3.0=67...(23) Violated in 1 structures by 0.01 A. Peak 9995 from aliabs.peaks (0.81, 2.15, 35.27 ppm; 6.10 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 81 OK 100 100 100 100 4.7-6.2 9969/1.8=100...(9) QD2 LEU 126 - HG2 GLU 81 poor 11 100 30 36 5.3-8.8 8687/8769=29, 8672/8678=9 QG2 THR 74 - HG2 GLU 81 far 5 98 5 - 6.8-9.1 QD1 LEU 79 - HG2 GLU 81 far 0 97 0 - 7.2-8.6 Violated in 4 structures by 0.01 A. Peak 9996 from aliabs.peaks (0.79, 2.29, 35.27 ppm; 5.73 A): 1 out of 8 assignments used, quality = 0.92: QG1 VAL 80 + HG3 GLU 81 OK 92 92 100 100 4.4-5.5 9968/1.8=91...(10) QD2 LEU 126 - HG3 GLU 81 far 14 92 15 - 5.8-9.2 QD1 LEU 79 - HG3 GLU 81 far 5 99 5 - 6.0-8.4 QG2 THR 74 - HG3 GLU 81 far 5 99 5 - 6.4-9.2 QG2 VAL 73 - HG3 GLU 81 far 4 85 5 - 5.8-9.1 QD1 ILE 136 - HG3 GLU 81 far 0 90 0 - 8.8-11.5 QD1 LEU 72 - HG3 GLU 81 far 0 78 0 - 8.9-12.7 QD1 LEU 108 - HG3 GLU 81 far 0 65 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 9997 from aliabs.peaks (0.80, 4.03, 58.92 ppm; 4.68 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 80 + HA GLU 81 OK 100 100 100 100 3.1-3.8 6874/2.9=87...(18) QD1 LEU 79 - HA GLU 81 far 0 100 0 - 6.2-7.0 QD2 LEU 126 - HA GLU 81 far 0 100 0 - 6.8-9.5 QD1 ILE 136 - HA GLU 81 far 0 63 0 - 7.7-9.6 QG2 THR 74 - HA GLU 81 far 0 100 0 - 8.5-9.2 HG LEU 42 - HA GLU 37 far 0 66 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 9998 from aliabs.peaks (7.22, -1.11, 18.38 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.78: HE3 TRP 88 + QG1 VAL 82 OK 78 78 100 100 2.6-3.4 2.5/9984=86...(14) Violated in 0 structures by 0.00 A. Peak 9999 from aliabs.peaks (7.30, 0.44, 24.59 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.96: QD TYR 115 + HG2 LYS 114 OK 89 89 100 100 2.5-5.1 10203/1.8=88...(34) H GLU 81 + QG2 VAL 82 OK 65 65 100 100 4.2-4.8 3.4/6896=95, 2.9/8820=69...(19) QE PHE 106 - HG2 LYS 114 far 0 73 0 - 7.6-12.3 Violated in 0 structures by 0.00 A. Peak 10000 from aliabs.peaks (7.18, 0.44, 24.59 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.91: QE TYR 115 + HG2 LYS 114 OK 91 91 100 100 1.9-4.9 9358=91, 9342/2.9=86...(28) Violated in 0 structures by 0.00 A. Peak 10001 from aliabs.peaks (8.01, 0.44, 24.59 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: H VAL 73 + QG2 VAL 82 OK 100 100 100 100 3.9-4.4 3.0/8804=83...(18) H GLN 47 - HG2 LYS 114 far 0 73 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 10002 from aliabs.peaks (8.25, 0.44, 24.59 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.92: H THR 74 + QG2 VAL 82 OK 92 92 100 100 4.4-4.7 3.6/8804=92, 4.4/8585=86...(11) Violated in 0 structures by 0.00 A. Peak 10003 from aliabs.peaks (8.36, 0.44, 24.59 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.83: H GLY 78 + QG2 VAL 82 OK 83 83 100 100 3.1-4.1 8561/8585=82...(10) H LEU 116 - HG2 LYS 114 far 8 75 10 - 6.0-7.4 H LEU 116 - QG2 VAL 82 far 0 89 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10004 from aliabs.peaks (6.52, -1.11, 18.38 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 88 + QG1 VAL 82 OK 99 99 100 100 3.2-3.9 2.5/9975=100...(14) Violated in 0 structures by 0.00 A. Peak 10005 from aliabs.peaks (6.44, -1.11, 18.38 ppm; 5.97 A): 1 out of 1 assignment used, quality = 0.93: HH2 TRP 88 + QG1 VAL 82 OK 93 93 100 100 3.6-4.2 2.5/8828=98, 2.4/9984=95...(15) Violated in 0 structures by 0.00 A. Peak 10006 from aliabs.peaks (3.13, 0.44, 24.59 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 79 + QG2 VAL 82 OK 99 99 100 100 2.6-3.5 8715/8797=68, 8714=66...(15) HA VAL 80 - QG2 VAL 82 far 0 100 0 - 5.9-6.3 HD2 ARG 109 - HG2 LYS 114 far 0 67 0 - 6.4-12.6 HA ALA 105 - QG2 VAL 82 far 0 60 0 - 7.1-8.0 HB2 TYR 70 - QG2 VAL 82 far 0 93 0 - 7.7-9.0 HD2 ARG 109 - QG2 VAL 82 far 0 81 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 10007 from aliabs.peaks (2.39, -1.11, 18.38 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.97: HB ILE 91 + QG1 VAL 82 OK 97 97 100 100 3.8-4.5 2.1/11026=97...(21) HG2 MET 59 - QG1 VAL 82 far 0 100 0 - 9.6-12.2 HG3 MET 59 - QG1 VAL 82 far 0 99 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 10008 from aliabs.peaks (2.27, 0.44, 24.59 ppm; 4.69 A): 2 out of 11 assignments used, quality = 0.90: HG3 GLU 75 + QG2 VAL 82 OK 83 87 100 96 4.6-5.4 2237/8823=52...(17) HG3 GLU 81 + QG2 VAL 82 OK 43 78 55 100 2.4-5.7 8790=61, 1.8/8782=60...(22) HG3 GLU 90 - QG2 VAL 82 poor 19 93 20 - 5.1-6.6 HB3 MET 113 - HG2 LYS 114 far 9 91 10 - 5.2-8.0 HG2 MET 113 - HG2 LYS 114 far 7 69 10 - 4.9-9.3 HG2 GLU 90 - QG2 VAL 82 far 5 100 5 - 5.5-6.9 HG2 GLU 120 - QG2 VAL 82 far 0 96 0 - 6.7-9.2 HG3 GLU 120 - QG2 VAL 82 far 0 87 0 - 6.9-9.0 HG2 MET 113 - QG2 VAL 82 far 0 83 0 - 7.4-11.3 HB3 MET 113 - QG2 VAL 82 far 0 100 0 - 8.9-11.9 HG2 GLU 131 - QG2 VAL 82 far 0 100 0 - 9.1-12.6 Violated in 5 structures by 0.03 A. Peak 10009 from aliabs.peaks (0.12, 2.99, 66.39 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 73 + HA VAL 82 OK 100 100 100 100 4.8-5.4 8585/2492=98...(28) QG1 VAL 73 + HA VAL 71 OK 50 57 90 97 5.8-6.3 6778/6772=78...(5) Violated in 0 structures by 0.00 A. Peak 10010 from aliabs.peaks (0.93, 0.44, 24.59 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.85: QG2 ILE 91 + QG2 VAL 82 OK 85 85 100 100 3.4-4.0 3.3/8813=69...(29) QG1 VAL 53 - HG2 LYS 114 poor 16 85 25 76 4.1-8.2 8237/10000=39...(7) QG2 VAL 80 - QG2 VAL 82 far 0 81 0 - 6.1-6.7 HB2 LEU 108 - QG2 VAL 82 far 0 100 0 - 6.3-7.1 HB2 LEU 108 - HG2 LYS 114 far 0 90 0 - 8.9-12.7 QG2 VAL 63 - HG2 LYS 114 far 0 51 0 - 8.9-12.2 HB2 LEU 64 - HG2 LYS 114 far 0 87 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 10011 from aliabs.peaks (-1.12, 3.67, 64.81 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA ILE 83 OK 99 99 100 100 2.9-3.5 8824=99, 6907/2.9=86...(22) Violated in 0 structures by 0.00 A. Peak 10012 from aliabs.peaks (-1.12, 0.86, 16.44 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 ILE 83 OK 100 100 100 100 4.4-4.9 6907/6911=85...(23) Violated in 0 structures by 0.00 A. Peak 10013 from aliabs.peaks (1.38, 3.67, 64.81 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.96: HB VAL 82 + HA ILE 83 OK 93 93 100 100 4.3-4.6 2.1/9988=81, 6906/2.9=75...(22) HB2 ARG 109 + HA ILE 83 OK 46 96 50 96 4.5-6.8 10660/2515=80...(10) HG2 LYS 86 - HA ILE 83 far 9 95 10 - 5.2-6.7 HG LEU 132 - HA ILE 83 far 0 100 0 - 9.0-10.3 HD3 LYS 76 - HA ILE 83 far 0 89 0 - 9.7-11.7 Violated in 1 structures by 0.00 A. Peak 10014 from aliabs.peaks (1.52, 3.67, 64.81 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 135 + HA ILE 83 OK 85 85 100 100 4.1-5.0 10017/2515=76...(16) HG3 LYS 85 - HA ILE 83 far 0 97 0 - 5.4-6.7 HG3 LYS 76 - HA ILE 83 far 0 93 0 - 8.0-10.5 HD2 LYS 76 - HA ILE 83 far 0 71 0 - 9.4-11.9 Violated in 13 structures by 0.10 A. Peak 10015 from aliabs.peaks (1.52, 1.77, 38.66 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 135 + HB ILE 83 OK 90 90 100 100 1.9-2.5 10017/2.1=94, 9643=85...(23) HB3 LEU 79 - HB ILE 83 far 3 65 5 - 5.3-7.1 HG3 LYS 85 - HB ILE 83 far 0 99 0 - 6.5-7.4 HG3 LYS 76 - HB ILE 83 far 0 97 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 10016 from aliabs.peaks (0.56, 1.77, 38.66 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 10017 from aliabs.peaks (1.53, 0.86, 16.44 ppm; 2.76 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 135 + QG2 ILE 83 OK 99 99 100 99 1.8-2.4 10444=44, 9643/2.1=43...(26) HB3 LEU 79 - QG2 ILE 83 far 0 89 0 - 5.5-7.4 HG3 LYS 85 - QG2 ILE 83 far 0 100 0 - 6.4-7.2 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 10018 from aliabs.peaks (0.41, 0.68, 15.18 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QD1 ILE 83 OK 100 100 100 100 3.7-4.5 2.1/10004=93...(19) QG2 VAL 82 - QD1 ILE 83 poor 13 65 20 - 4.3-5.1 Violated in 14 structures by 0.17 A. Peak 10019 from aliabs.peaks (0.10, 0.68, 15.18 ppm; 5.72 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + QD1 ILE 83 OK 85 85 100 100 3.9-4.5 8796/10020=72...(12) Violated in 0 structures by 0.00 A. Peak 10020 from aliabs.peaks (-1.12, 0.68, 15.18 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 ILE 83 OK 100 100 100 100 3.4-4.7 9989/2541=71...(19) Violated in 7 structures by 0.04 A. Peak 10021 from aliabs.peaks (1.00, 0.68, 15.18 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 136 + QD1 ILE 83 OK 99 99 100 100 2.3-4.1 1.8/10003=82...(24) QD2 LEU 69 - QD1 ILE 83 far 0 73 0 - 6.7-7.2 QD1 LEU 116 - QD1 ILE 83 far 0 97 0 - 6.8-7.9 Violated in 1 structures by 0.01 A. Peak 10022 from aliabs.peaks (1.55, 0.68, 15.18 ppm; 3.07 A): 3 out of 9 assignments used, quality = 1.00: QB ALA 135 + QD1 ILE 83 OK 98 98 100 100 2.4-2.9 10317=94, 9998/2541=58...(27) HG2 ARG 109 + QD1 ILE 83 OK 84 92 95 97 2.3-4.1 9861/2.1=37...(31) HB3 LEU 79 + QD1 ILE 83 OK 84 100 90 94 2.1-4.1 9599/10018=26...(28) HG3 LYS 85 - QD1 ILE 83 far 0 87 0 - 6.5-7.4 HB2 LEU 126 - QD1 ILE 83 far 0 81 0 - 6.7-10.7 HD3 LYS 85 - QD1 ILE 83 far 0 65 0 - 7.0-9.7 HD2 LYS 85 - QD1 ILE 83 far 0 85 0 - 7.5-9.6 HG3 LYS 76 - QD1 ILE 83 far 0 93 0 - 7.8-10.4 HD2 LYS 76 - QD1 ILE 83 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 10023 from aliabs.peaks (1.66, 0.68, 15.18 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HG13 ILE 136 + QD1 ILE 83 OK 99 100 100 100 3.3-4.4 1.8/10021=66...(20) HG2 ARG 140 - QD1 ILE 83 far 0 99 0 - 7.4-9.3 HB2 LYS 114 - QD1 ILE 83 far 0 96 0 - 8.8-10.4 HG2 ARG 124 - QD1 ILE 83 far 0 99 0 - 9.2-11.9 Violated in 16 structures by 0.15 A. Peak 10024 from aliabs.peaks (0.57, 0.68, 15.18 ppm; 3.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 42 - QD1 ILE 83 far 0 78 0 - 9.6-10.5 Violated in 20 structures by 7.00 A. Peak 10025 from aliabs.peaks (1.38, 0.68, 15.18 ppm; 3.64 A): 3 out of 7 assignments used, quality = 1.00: HB VAL 82 + QD1 ILE 83 OK 98 99 100 99 3.1-4.3 6906/6914=49...(19) HG LEU 132 + QD1 ILE 83 OK 69 99 70 100 4.0-5.5 2.1/10004=88...(13) HB2 ARG 109 + QD1 ILE 83 OK 44 100 45 99 2.3-5.4 10660/2541=60...(17) HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 7.7-9.2 HB2 LEU 69 - QD1 ILE 83 far 0 100 0 - 8.3-10.0 HG LEU 116 - QD1 ILE 83 far 0 85 0 - 8.6-10.3 HD3 LYS 76 - QD1 ILE 83 far 0 73 0 - 9.4-11.2 Violated in 2 structures by 0.01 A. Peak 10026 from aliabs.peaks (2.81, 0.86, 16.44 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.93: HB2 ASN 139 + QG2 ILE 83 OK 79 85 100 94 2.8-3.7 9729=44, 3.5/9733=42...(14) HB3 ASN 139 + QG2 ILE 83 OK 65 100 70 93 3.6-4.7 1.8/9729=52, 3.5/9733=42...(9) HB3 ASN 84 - QG2 ILE 83 far 0 90 0 - 4.8-5.8 HE3 LYS 114 - QG2 ILE 83 far 0 97 0 - 8.8-13.0 HB2 ASN 128 - QG2 ILE 83 far 0 100 0 - 9.5-12.1 HG3 GLN 111 - QG2 ILE 83 far 0 73 0 - 9.8-12.7 Violated in 4 structures by 0.01 A. Peak 10027 from aliabs.peaks (3.13, 0.86, 16.44 ppm; 3.57 A): 2 out of 5 assignments used, quality = 0.96: HA VAL 80 + QG2 ILE 83 OK 84 100 85 99 4.1-4.7 8742/2541=62...(16) HD2 ARG 109 + QG2 ILE 83 OK 72 87 85 97 3.3-5.3 3.6/10660=48, ~10030=29...(18) HB3 PHE 106 - QG2 ILE 83 far 0 99 0 - 5.6-9.3 HA LEU 79 - QG2 ILE 83 far 0 98 0 - 6.0-6.6 HA ALA 105 - QG2 ILE 83 far 0 68 0 - 6.4-8.0 Violated in 10 structures by 0.12 A. Peak 10028 from aliabs.peaks (2.77, 0.68, 15.18 ppm; 4.81 A): 2 out of 9 assignments used, quality = 0.60: HG3 MET 113 + QD1 ILE 83 OK 48 65 85 87 3.3-6.4 3.3/11045=69...(6) HB3 ASN 84 + QD1 ILE 83 OK 22 89 25 99 5.3-7.1 6931/6928=71, ~8855=41...(9) HB3 ASN 139 - QD1 ILE 83 far 0 63 0 - 6.6-7.8 HB3 ASP 137 - QD1 ILE 83 far 0 89 0 - 7.6-9.5 HE2 LYS 114 - QD1 ILE 83 far 0 96 0 - 7.7-11.9 HB2 ASN 128 - QD1 ILE 83 far 0 63 0 - 7.9-10.2 HE2 LYS 76 - QD1 ILE 83 far 0 85 0 - 9.1-11.4 HE3 LYS 76 - QD1 ILE 83 far 0 93 0 - 9.1-11.2 HG3 GLN 111 - QD1 ILE 83 far 0 98 0 - 9.2-10.9 Violated in 5 structures by 0.05 A. Peak 10029 from aliabs.peaks (3.12, 0.68, 15.18 ppm; 3.27 A): 3 out of 6 assignments used, quality = 1.00: HA VAL 80 + QD1 ILE 83 OK 96 97 100 100 1.9-2.5 8742=79, 2426/9984=48...(21) HA LEU 79 + QD1 ILE 83 OK 73 85 100 86 2.9-3.9 4.8/8742=26, 3.7/2542=21...(15) HD2 ARG 109 + QD1 ILE 83 OK 53 99 55 97 2.8-4.9 1.8/10030=53...(24) HA ALA 105 - QD1 ILE 83 far 0 90 0 - 7.1-8.4 HB3 PHE 106 - QD1 ILE 83 far 0 100 0 - 7.7-10.0 HB2 TYR 70 - QD1 ILE 83 far 0 65 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 10030 from aliabs.peaks (3.33, 0.68, 15.18 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 109 + QD1 ILE 83 OK 99 99 100 100 1.9-4.0 9274=86, 10238/2.1=35...(23) HB2 TRP 88 - QD1 ILE 83 far 0 90 0 - 7.0-7.6 Violated in 4 structures by 0.02 A. Peak 10031 from aliabs.peaks (4.08, 0.68, 15.18 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 132 + QD1 ILE 83 OK 99 99 100 100 3.3-4.2 4511/10004=92...(9) HB THR 110 - QD1 ILE 83 far 0 73 0 - 7.7-8.5 HD3 PRO 118 - QD1 ILE 83 far 0 99 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 10033 from aliabs.peaks (3.97, 3.67, 64.81 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.72: HA LYS 86 + HA ILE 83 OK 72 73 100 99 2.9-3.6 3.0/10048=71, 10050=56...(13) HA PHE 106 - HA ILE 83 far 0 89 0 - 6.3-8.0 HB3 SER 138 - HA ILE 83 far 0 68 0 - 7.4-8.6 HB2 SER 138 - HA ILE 83 far 0 71 0 - 7.5-8.5 HB3 SER 127 - HA ILE 83 far 0 73 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 10034 from aliabs.peaks (3.30, 3.67, 64.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + HA ILE 83 OK 94 95 100 100 5.2-6.9 5.3/8914=91...(10) HD3 ARG 109 + HA ILE 83 OK 76 76 100 100 4.1-7.5 10009/2539=82...(15) Violated in 0 structures by 0.00 A. Peak 10035 from aliabs.peaks (3.10, 3.67, 64.81 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.45: HA VAL 80 + HA ILE 83 OK 45 65 70 99 5.5-6.0 2505/3.0=49, 6918/3.6=47...(14) HD2 ARG 109 - HA ILE 83 far 5 99 5 - 5.8-7.8 HA ALA 105 - HA ILE 83 far 0 100 0 - 6.4-7.9 HB3 PHE 106 - HA ILE 83 far 0 87 0 - 7.7-10.8 HA2 GLY 78 - HA ILE 83 far 0 68 0 - 9.6-10.2 Violated in 20 structures by 0.84 A. Peak 10036 from aliabs.peaks (4.26, 0.86, 16.44 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 135 + QG2 ILE 83 OK 100 100 100 100 3.1-3.9 2.1/10017=96, ~9643=53...(28) HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.3-6.7 HA3 GLY 78 - QG2 ILE 83 far 0 89 0 - 8.8-9.7 HA ARG 141 - QG2 ILE 83 far 0 71 0 - 8.8-9.9 HA GLU 142 - QG2 ILE 83 far 0 93 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 10037 from aliabs.peaks (4.44, 0.86, 16.44 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.3-3.7 8855=96, 2.9/6925=68...(21) Violated in 0 structures by 0.00 A. Peak 10038 from aliabs.peaks (4.27, 0.68, 15.18 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 135 + QD1 ILE 83 OK 97 97 100 100 5.0-5.5 2.1/10443=98...(17) HA3 GLY 78 - QD1 ILE 83 far 0 99 0 - 6.1-7.0 HA ARG 140 - QD1 ILE 83 far 0 78 0 - 8.8-10.0 HA SER 138 - QD1 ILE 83 far 0 100 0 - 8.9-9.5 HA PRO 118 - QD1 ILE 83 far 0 73 0 - 9.2-10.7 Violated in 20 structures by 0.27 A. Peak 10039 from aliabs.peaks (6.84, 0.68, 15.18 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + QD1 ILE 83 OK 100 100 100 100 2.4-2.8 2.8/8924=60...(28) H LYS 76 - QD1 ILE 83 far 0 81 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 10040 from aliabs.peaks (3.68, 4.43, 55.60 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 83 + HA ASN 84 OK 99 99 100 100 4.7-4.9 4.8=100 HA ILE 136 - HA ASN 84 far 0 65 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 10041 from aliabs.peaks (4.06, 4.43, 55.60 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.62: HA GLU 81 + HA ASN 84 OK 62 63 100 99 5.2-5.5 8842/4.5=67, 8844/4.5=67...(9) HA LEU 132 - HA ASN 84 far 0 83 0 - 7.1-8.1 Violated in 2 structures by 0.00 A. Peak 10042 from aliabs.peaks (1.53, 4.43, 55.60 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 135 + HA ASN 84 OK 98 98 100 100 2.7-4.0 10017/10037=86...(16) HG3 LYS 85 - HA ASN 84 poor 20 100 20 100 5.5-6.8 6962/3.6=83...(14) HB3 LEU 79 - HA ASN 84 far 0 83 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 10043 from aliabs.peaks (1.54, 2.72, 37.77 ppm; 5.44 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 135 + HB2 ASN 84 OK 100 100 100 100 3.5-5.1 10538=93, 8848/6938=92...(9) HG3 LYS 85 + HB2 ASN 84 OK 99 99 100 100 3.3-6.2 6962/2560=81, 8864=71...(14) HB3 LEU 79 - HB2 ASN 84 far 0 95 0 - 8.6-11.2 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.7-11.4 HG2 ARG 109 - HB2 ASN 84 far 0 68 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 10044 from aliabs.peaks (1.53, 2.79, 37.77 ppm; 4.80 A): 4 out of 8 assignments used, quality = 1.00: QB ALA 135 + HB3 ASN 84 OK 96 96 100 100 3.4-4.8 8848/6939=79...(13) HG3 LYS 85 + HB3 ASN 84 OK 94 100 95 99 3.8-5.7 8864/1.8=80, 6962/4.7=65...(11) HB2 GLU 122 + HB3 TYR 119 OK 26 76 35 98 4.6-6.9 4064/3.0=70, ~4072=44...(12) HB2 LYS 123 + HB3 TYR 119 OK 25 69 40 89 3.7-7.9 ~11101=33, ~11607=29...(10) HB3 LEU 79 - HB3 ASN 84 far 0 76 0 - 8.4-11.4 HB3 LEU 79 - HB3 TYR 119 far 0 51 0 - 8.6-10.5 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.2-11.7 HD2 LYS 76 - HB3 ASN 84 far 0 87 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 10045 from aliabs.peaks (0.84, 2.79, 37.77 ppm; 5.40 A): 3 out of 3 assignments used, quality = 0.89: QG2 ILE 83 + HB3 ASN 84 OK 76 76 100 100 4.8-5.8 8855/3.0=92, 4.3/6931=83...(8) HG LEU 42 + HB3 TYR 119 OK 41 63 65 100 5.0-7.8 2.1/8148=97, ~8149=77...(17) HB3 LEU 42 + HB3 TYR 119 OK 21 43 50 100 5.3-7.8 3.2/8148=87, ~8149=63...(19) Violated in 0 structures by 0.00 A. Peak 10046 from aliabs.peaks (0.72, 1.72, 31.43 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LYS 85 OK 100 100 100 100 2.0-4.6 10040/3.0=64...(35) QD2 LEU 87 + HB2 LYS 85 OK 86 96 90 100 1.9-5.2 8860/2.9=57, 8897/1.8=54...(39) Violated in 2 structures by 0.04 A. Peak 10047 from aliabs.peaks (0.71, 1.86, 31.43 ppm; 3.89 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HB3 LYS 85 OK 95 95 100 100 2.2-4.1 10040/3.0=62...(34) QD2 LEU 87 + HB3 LYS 85 OK 90 100 90 100 2.5-5.4 8860/2.9=60, 8897=58...(39) QD1 LEU 87 + HB3 LYS 76 OK 82 82 100 100 2.0-3.0 10772/1.8=74...(37) QD2 LEU 87 + HB3 LYS 76 OK 77 91 85 100 2.8-4.9 11146/1.8=61, ~10772=50...(36) QD1 ILE 83 - HB3 LYS 76 far 0 47 0 - 7.2-8.6 QD1 ILE 83 - HB3 LYS 85 far 0 57 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 10048 from aliabs.peaks (0.72, 1.33, 25.93 ppm; 3.51 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 87 + HG2 LYS 85 OK 94 99 95 100 3.3-4.6 10064/2573=40...(51) QD2 LEU 87 + HG2 LYS 85 OK 60 100 60 100 3.1-6.5 8860/2573=47...(52) Violated in 14 structures by 0.15 A. Peak 10049 from aliabs.peaks (0.72, 1.53, 25.93 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG3 LYS 85 OK 99 99 100 100 1.9-4.1 10040/1.8=82...(55) QD2 LEU 87 + HG3 LYS 85 OK 95 100 95 100 2.6-5.2 ~10040=50, 8906/6962=50...(58) Violated in 0 structures by 0.00 A. Peak 10050 from aliabs.peaks (2.74, 1.57, 28.74 ppm; 5.04 A): 2 out of 6 assignments used, quality = 0.93: HB2 ASN 84 + HD2 LYS 85 OK 78 87 95 95 4.6-6.2 8864/3.0=72, 8862/5.2=44...(10) HB2 ASN 84 + HD3 LYS 85 OK 68 79 90 95 4.7-6.1 8864/3.0=72, 8862/5.2=44...(10) HE3 LYS 76 - HD3 LYS 85 far 8 77 10 - 5.6-9.3 HE3 LYS 76 - HD2 LYS 85 far 4 85 5 - 5.3-9.9 HE2 LYS 76 - HD2 LYS 85 far 0 93 0 - 6.4-10.4 HE2 LYS 76 - HD3 LYS 85 far 0 86 0 - 7.2-10.5 Violated in 3 structures by 0.01 A. Peak 10051 from aliabs.peaks (0.73, 1.57, 28.74 ppm; 3.92 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HD2 LYS 85 OK 100 100 100 100 2.0-4.3 10040/3.0=68...(37) QD1 LEU 87 + HD3 LYS 85 OK 95 95 100 100 1.8-4.3 10040/3.0=68...(35) QD2 LEU 87 + HD2 LYS 85 OK 72 90 80 100 3.1-6.4 ~10040=38, 8897/3.6=34...(38) QD2 LEU 87 + HD3 LYS 85 OK 66 83 80 100 2.5-6.0 ~10040=38, 8897/3.6=34...(38) Violated in 0 structures by 0.00 A. Peak 10052 from aliabs.peaks (0.73, 2.94, 41.80 ppm; 3.70 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 87 + HE3 LYS 85 OK 94 100 95 99 1.8-5.2 10040/3.5=54...(38) QD1 LEU 87 + HE2 LYS 85 OK 93 98 95 99 1.9-5.1 10040/3.5=54, 8895=28...(40) QD2 LEU 87 + HE3 LYS 85 OK 72 90 80 99 1.9-5.3 ~10040=27, 10041/3.5=24...(42) QD2 LEU 87 + HE2 LYS 85 OK 61 87 70 99 1.9-5.8 ~10040=27, 10041/3.5=24...(42) QD2 LEU 108 - HE2 LYS 93 far 0 56 0 - 8.7-12.2 QD2 LEU 87 - HE2 LYS 93 far 0 86 0 - 9.6-12.5 QD2 LEU 108 - HE3 LYS 93 far 0 58 0 - 9.6-12.1 Violated in 1 structures by 0.02 A. Peak 10053 from aliabs.peaks (4.24, 3.06, 42.04 ppm; 4.51 A): 2 out of 8 assignments used, quality = 0.73: HA LYS 85 + HE3 LYS 86 OK 66 100 95 69 4.2-5.6 8861/4.9=37, 3.6/2758=32...(6) HA LYS 85 + HE2 LYS 86 OK 20 100 30 67 3.9-5.8 8861/4.9=37, 3.6/2747=27...(6) HA ALA 135 - HE2 LYS 86 far 0 65 0 - 5.6-9.2 HA ALA 135 - HE3 LYS 86 far 0 65 0 - 6.9-8.9 HA GLU 142 - HE3 LYS 86 far 0 93 0 - 7.7-11.0 HA GLU 142 - HE2 LYS 86 far 0 93 0 - 7.8-11.2 HA ALA 134 - HE2 LYS 86 far 0 78 0 - 9.8-13.3 HA ARG 141 - HE2 LYS 86 far 0 100 0 - 9.8-12.4 Violated in 12 structures by 0.06 A. Peak 10054 from aliabs.peaks (0.44, 4.64, 53.94 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.85: QG2 VAL 82 + HA LEU 87 OK 85 100 85 100 4.6-6.0 11009/3.0=87...(25) Violated in 6 structures by 0.23 A. Peak 10055 from aliabs.peaks (0.34, 4.64, 53.94 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HA LEU 87 OK 100 100 100 100 4.0-5.8 10066/2810=84...(12) HG2 LYS 123 + HA ARG 124 OK 30 79 45 84 6.0-6.9 ~7543=58, ~7542=37...(4) Violated in 0 structures by 0.00 A. Peak 10056 from aliabs.peaks (-1.13, 4.64, 53.94 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 82 + HA LEU 87 OK 96 96 100 100 3.7-5.1 10055/2802=89, 8827=84...(28) QG1 VAL 82 - HA ASN 139 far 0 41 0 - 9.1-10.0 Violated in 3 structures by 0.01 A. Peak 10059 from aliabs.peaks (-1.11, 0.71, 22.08 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD2 LEU 87 OK 100 100 100 100 1.7-4.7 8883/2.1=83, 8808/3.1=72...(40) Violated in 15 structures by 0.13 A. Peak 10060 from aliabs.peaks (0.34, 0.71, 22.08 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.82: QD2 LEU 42 + QD2 LEU 39 OK 60 61 100 98 2.0-3.3 8122=61, 2.1/11439=49...(21) QD1 ILE 91 + QD2 LEU 87 OK 54 99 55 100 1.9-4.9 2.1/10771=70...(23) HG2 LYS 123 - QD2 LEU 39 far 0 72 0 - 7.4-11.0 QD1 ILE 91 - QD2 LEU 39 far 0 70 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 10061 from aliabs.peaks (0.42, 1.31, 26.06 ppm; 5.05 A): 3 out of 3 assignments used, quality = 0.99: QG2 VAL 82 + HG LEU 87 OK 92 92 100 100 3.6-4.8 8882/2.1=99...(40) QD2 LEU 132 + HG LEU 79 OK 80 80 100 100 3.2-4.1 8738/2.1=96, 10979=89...(26) QG2 VAL 82 + HG LEU 79 OK 66 77 85 100 5.2-6.1 8714/3.7=70, ~9941=70...(18) Violated in 0 structures by 0.00 A. Peak 10062 from aliabs.peaks (-1.13, 1.31, 26.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 82 + HG LEU 87 OK 96 96 100 100 3.5-4.8 10055/2.1=100...(31) QG1 VAL 82 + HG LEU 79 OK 82 82 100 100 5.0-6.9 9982/2.1=100, ~8616=97...(17) Violated in 0 structures by 0.00 A. Peak 10064 from aliabs.peaks (4.23, 0.72, 25.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.45: HA LYS 85 + QD1 LEU 87 OK 45 100 45 100 4.4-5.9 8860/2.1=83...(31) Violated in 20 structures by 0.84 A. Peak 10065 from aliabs.peaks (1.73, 0.72, 25.72 ppm; 3.53 A): 3 out of 6 assignments used, quality = 0.98: HB2 LYS 85 + QD1 LEU 87 OK 86 90 95 100 2.0-4.6 3.0/10040=57...(36) HB3 GLU 81 + QD1 LEU 87 OK 73 99 80 93 2.4-5.6 3.0/8789=38, 3.0/8892=37...(24) HB2 GLU 81 + QD1 LEU 87 OK 49 100 55 89 3.2-6.4 3.0/8789=38, 3.0/8892=37...(20) HG3 ARG 89 - QD1 LEU 87 far 0 97 0 - 6.2-9.5 HD2 LYS 93 - QD1 LEU 87 far 0 63 0 - 8.8-12.2 HB3 ARG 109 - QD1 LEU 87 far 0 95 0 - 9.5-11.5 Violated in 2 structures by 0.06 A. Peak 10066 from aliabs.peaks (0.34, 0.72, 25.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + QD1 LEU 87 OK 100 100 100 100 3.2-3.9 11029/8883=66...(21) Violated in 0 structures by 0.00 A. Peak 10067 from aliabs.peaks (1.44, 4.19, 60.27 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 91 + HA TRP 88 OK 100 100 100 100 1.8-2.2 1.8/8989=78, 2.1/8991=76...(19) HB3 LYS 123 - HA PHE 38 far 0 36 0 - 6.3-10.6 HG3 LYS 86 - HA TRP 88 far 0 76 0 - 7.9-9.0 HB3 LEU 66 - HA PHE 38 far 0 21 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 10068 from aliabs.peaks (1.14, 4.19, 60.27 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 92 + HA TRP 88 OK 93 93 100 99 3.8-4.6 7076/7063=56...(14) QB ALA 105 + HA TRP 88 OK 92 97 95 100 4.0-5.0 9215=76, 9211/3.0=67...(12) HG2 LYS 76 - HA TRP 88 far 0 78 0 - 5.8-8.9 HD2 LYS 123 - HA PHE 38 far 0 24 0 - 6.5-10.5 Violated in 1 structures by 0.00 A. Peak 10069 from aliabs.peaks (0.75, 3.31, 29.06 ppm; 5.40 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 108 + HB2 TRP 88 OK 92 97 95 100 4.2-6.3 10226/4.2=70...(13) QD1 LEU 108 + HB2 TRP 88 OK 90 90 100 100 1.8-4.3 9221/9211=90...(18) QG2 VAL 73 + HB2 TRP 88 OK 57 73 85 91 5.7-6.7 9266/3.0=44, 8555/6.4=30...(9) QD1 LEU 87 - HB2 TRP 88 far 0 76 0 - 6.7-7.9 QD1 LEU 72 - HB2 TRP 88 far 0 81 0 - 7.7-9.8 QD1 ILE 136 - HB2 TRP 88 far 0 65 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 10070 from aliabs.peaks (7.79, 6.83, 113.40 ppm; 5.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 10071 from aliabs.peaks (4.46, 3.23, 43.17 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.68: HA ASP 137 + HD2 ARG 140 OK 46 52 90 100 3.6-5.2 10498/2.9=59...(17) HA ASP 137 + HD3 ARG 140 OK 41 52 80 100 3.1-5.2 10498/2.9=59...(17) HA SER 103 - HD3 ARG 89 far 0 95 0 - 8.2-12.6 HA SER 103 - HD2 ARG 89 far 0 72 0 - 8.3-13.0 HA SER 103 - HD3 ARG 140 far 0 54 0 - 9.5-14.2 Violated in 6 structures by 0.02 A. Peak 10072 from aliabs.peaks (2.76, 2.02, 28.78 ppm; 3.99 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + HB2 GLU 90 OK 93 100 100 93 1.9-4.1 8900/8898=29...(15) HE2 LYS 76 + HB2 GLU 90 OK 92 100 100 92 1.9-3.7 10276/1.8=28, 10211=24...(15) HE3 LYS 76 + HB3 GLU 90 OK 70 83 100 84 2.3-4.8 10211/1.8=23, 10276=22...(12) HE2 LYS 76 + HB3 GLU 90 OK 70 84 100 84 2.2-3.7 10211=24, 10211/1.8=22...(12) Violated in 0 structures by 0.00 A. Peak 10073 from aliabs.peaks (2.76, 2.27, 36.00 ppm; 3.52 A): 4 out of 7 assignments used, quality = 0.99: HE3 LYS 76 + HG2 GLU 90 OK 73 100 85 86 2.4-5.0 10210=21, 10210/1.8=19...(16) HE3 LYS 76 + HG3 GLU 90 OK 65 73 100 89 2.0-4.0 10210=26, 11642/3.0=19...(17) HE2 LYS 76 + HG2 GLU 90 OK 63 99 75 86 2.0-5.9 11642/3.0=19, 10210=18...(16) HE2 LYS 76 + HG3 GLU 90 OK 59 70 95 88 1.9-5.1 10210=23, 11642/3.0=19...(16) HE2 LYS 76 - HG3 GLU 75 poor 15 37 40 - 2.1-5.5 HE3 LYS 76 - HG3 GLU 75 far 2 38 5 - 3.7-5.9 HB3 ASP 137 - HG3 GLU 142 far 0 74 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 10074 from aliabs.peaks (0.72, 4.08, 58.53 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.40: QD2 LEU 87 + HA GLU 90 OK 40 99 40 100 4.8-6.6 8898/3.0=91, 8954/2.9=91...(11) QD1 LEU 87 - HA GLU 90 far 15 99 15 - 5.6-7.8 QD2 LEU 39 - HA GLN 25 far 0 38 0 - 8.3-9.3 Violated in 19 structures by 0.89 A. Peak 10075 from aliabs.peaks (0.34, 4.08, 58.53 ppm; 6.73 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA GLU 90 OK 100 100 100 100 4.4-5.0 2986/3.6=100...(17) Violated in 0 structures by 0.00 A. Peak 10076 from aliabs.peaks (0.72, 2.02, 28.78 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 87 + HB2 GLU 90 OK 96 96 100 100 2.5-4.8 8898=93, 8642/3.0=52...(24) QD1 LEU 87 + HB2 GLU 90 OK 75 100 75 99 3.2-5.4 2.1/8898=79, ~8642=33...(23) QD1 LEU 87 - HB3 GLU 90 poor 17 84 20 - 4.1-6.6 QD2 LEU 87 - HB3 GLU 90 far 11 76 15 - 3.4-5.7 Violated in 9 structures by 0.07 A. Peak 10077 from aliabs.peaks (0.33, 2.02, 28.78 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.98: QD1 ILE 91 + HB2 GLU 90 OK 92 92 100 100 2.4-3.0 7059/2923=72...(15) QD1 ILE 91 + HB3 GLU 90 OK 72 72 100 100 3.4-4.4 7059/4.7=69, 8955/3.9=51...(12) Violated in 0 structures by 0.00 A. Peak 10078 from aliabs.peaks (6.45, 0.94, 17.96 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.90: HH2 TRP 88 + QG2 ILE 91 OK 90 90 100 100 3.8-5.4 2.4/8999=92, 4.3/8998=68...(10) Violated in 2 structures by 0.03 A. Peak 10079 from aliabs.peaks (8.02, 0.94, 17.96 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.97: H VAL 73 + QG2 ILE 91 OK 97 97 100 100 2.2-3.3 8996/2989=82, 8580=71...(27) Violated in 0 structures by 0.00 A. Peak 10081 from aliabs.peaks (1.62, 3.66, 66.86 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.88: HB2 LEU 97 + HA THR 92 OK 81 85 95 100 3.3-5.9 3.2/9116=80, 9021/3.0=70...(37) HG LEU 108 + HA THR 92 OK 40 89 45 100 4.8-6.2 2.1/10167=62...(19) HB3 LEU 64 - HA THR 92 far 0 100 0 - 7.2-9.7 HB2 LEU 87 - HA THR 92 far 0 100 0 - 9.5-11.8 Violated in 1 structures by 0.02 A. Peak 10082 from aliabs.peaks (1.74, 1.16, 21.95 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.22: HG LEU 95 + QG2 THR 92 OK 22 76 30 97 4.1-6.7 2.1/9074=44, ~9067=27...(25) HG3 ARG 89 - QG2 THR 92 far 5 97 5 - 4.3-6.1 HD2 LYS 93 - QG2 THR 92 far 0 60 0 - 5.6-7.5 HB3 ARG 109 - QG2 THR 92 far 0 93 0 - 6.5-8.8 HG LEU 66 - QG2 THR 92 far 0 71 0 - 9.4-11.6 Violated in 20 structures by 1.59 A. Peak 10083 from aliabs.peaks (1.99, 1.16, 21.95 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.91: QE MET 59 + QG2 THR 92 OK 91 92 100 99 2.5-3.9 9200/9197=69...(13) HB2 GLU 90 - QG2 THR 92 far 0 73 0 - 6.1-6.6 HB3 GLU 90 - QG2 THR 92 far 0 97 0 - 6.8-7.3 HB2 GLN 111 - QG2 THR 92 far 0 100 0 - 7.1-8.7 QE MET 113 - QG2 THR 92 far 0 97 0 - 8.7-10.8 QE MET 11 - QG2 THR 92 far 0 100 0 - 9.5-17.5 Violated in 4 structures by 0.02 A. Peak 10084 from aliabs.peaks (3.86, 1.16, 21.95 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 92 OK 89 89 100 100 3.4-4.8 2.1/9197=96, 9194=83...(16) HA LEU 66 - QG2 THR 92 far 0 71 0 - 8.1-9.4 HA LEU 72 - QG2 THR 92 far 0 100 0 - 8.4-9.2 HA MET 68 - QG2 THR 92 far 0 100 0 - 8.8-9.5 Violated in 12 structures by 0.23 A. Peak 10085 from aliabs.peaks (4.04, 1.16, 21.95 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.22: HB THR 107 + QG2 THR 92 OK 22 95 25 95 4.7-5.9 9203/9197=57...(10) HB3 SER 100 - QG2 THR 92 far 0 60 0 - 6.7-11.1 HB2 SER 103 - QG2 THR 92 far 0 60 0 - 7.2-8.7 HA VAL 63 - QG2 THR 92 far 0 85 0 - 9.1-10.9 Violated in 20 structures by 1.28 A. Peak 10086 from aliabs.peaks (3.21, 3.66, 66.86 ppm; 5.52 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 89 - HA THR 92 far 0 81 0 - 8.6-10.5 HA VAL 73 - HA THR 92 far 0 95 0 - 8.8-9.6 Violated in 20 structures by 2.90 A. Peak 10087 from aliabs.peaks (1.27, 4.25, 67.40 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 97 + HB THR 92 OK 97 97 100 100 1.5-4.8 10105/2.1=76...(35) QB ALA 104 + HB THR 92 OK 80 81 100 100 3.0-4.7 9197/2.1=69...(20) QG2 THR 99 - HB THR 92 far 15 99 15 - 4.3-9.0 QG2 THR 102 - HB THR 92 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 10088 from aliabs.peaks (1.29, 1.16, 21.95 ppm; 2.58 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 104 + QG2 THR 92 OK 98 99 100 98 1.7-3.0 9197=83, 2.1/9194=26...(18) HB3 LEU 97 + QG2 THR 92 OK 49 71 70 98 2.1-4.5 3.2/9027=36...(34) QG2 THR 99 - QG2 THR 92 far 0 81 0 - 4.4-8.7 HG LEU 87 - QG2 THR 92 far 0 76 0 - 6.7-9.7 QG2 THR 102 - QG2 THR 92 far 0 83 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 10089 from aliabs.peaks (1.43, 1.16, 21.95 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: HG12 ILE 91 + QG2 THR 92 OK 95 97 100 98 4.1-4.6 7057/9005=53...(11) HG3 LYS 93 - QG2 THR 92 far 0 93 0 - 7.0-7.6 Violated in 20 structures by 0.37 A. Peak 10090 from aliabs.peaks (1.16, 4.22, 58.61 ppm; 4.41 A): 0 out of 8 assignments used, quality = 0.00: QG2 THR 92 - HA LYS 93 far 5 100 5 - 5.2-5.4 QD1 LEU 69 - HA PHE 67 far 0 39 0 - 6.5-7.0 QD1 LEU 69 - HA LYS 93 far 0 81 0 - 7.1-8.3 HG LEU 64 - HA PHE 67 far 0 53 0 - 7.7-8.2 QB ALA 105 - HA LYS 93 far 0 68 0 - 8.1-10.2 HB2 LEU 72 - HA LYS 93 far 0 76 0 - 8.3-9.2 HG12 ILE 56 - HA PHE 67 far 0 29 0 - 9.0-13.4 HB2 LEU 72 - HA PHE 67 far 0 36 0 - 9.8-10.3 Violated in 20 structures by 0.53 A. Peak 10091 from aliabs.peaks (0.73, 1.87, 31.89 ppm; 5.33 A): 4 out of 7 assignments used, quality = 0.98: QD1 LEU 87 + HB3 LYS 76 OK 67 67 100 100 2.0-3.0 10772/1.8=100...(42) QD1 LEU 87 + HB3 LYS 85 OK 66 66 100 100 2.2-4.1 10040/3.0=96...(34) QD2 LEU 87 + HB3 LYS 76 OK 58 58 100 100 2.8-4.9 ~10772=83, ~11145=82...(39) QD2 LEU 87 + HB3 LYS 85 OK 58 58 100 100 2.5-5.4 8860/2.9=92...(39) QD2 LEU 39 - HB2 LYS 36 far 0 54 0 - 7.0-7.6 QD2 LEU 87 - HB3 LYS 93 far 0 60 0 - 7.4-9.1 QD1 LEU 87 - HB3 LYS 93 far 0 68 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 10092 from aliabs.peaks (0.42, 1.53, 24.61 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 82 + HG3 LYS 76 OK 90 90 100 100 2.3-4.5 11568=85, 11055/1.8=82...(26) QG2 VAL 82 - HG2 LYS 93 far 0 85 0 - 9.6-11.6 Violated in 1 structures by 0.00 A. Peak 10093 from aliabs.peaks (4.19, 0.83, 26.88 ppm; 4.61 A): 2 out of 10 assignments used, quality = 0.99: HA PHE 43 + HG LEU 42 OK 96 96 100 100 2.9-3.5 8157/2.1=69, 2.8/6328=66...(16) HA LEU 64 + QD1 LEU 95 OK 83 97 100 85 3.0-5.5 9838/2.1=71...(7) HA TRP 88 - QD1 LEU 95 far 0 100 0 - 6.0-7.5 HA PHE 67 - QD1 LEU 95 far 0 93 0 - 6.5-8.8 HB2 SER 44 - HG LEU 42 far 0 58 0 - 6.8-7.6 HA PHE 38 - HG LEU 42 far 0 80 0 - 7.2-8.0 HA PHE 67 - HG LEU 42 far 0 91 0 - 7.2-8.9 HA PHE 45 - HG LEU 42 far 0 58 0 - 7.2-8.0 HA GLU 120 - HG LEU 42 far 0 69 0 - 9.5-11.4 HA ILE 101 - QD1 LEU 95 far 0 73 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10094 from aliabs.peaks (3.67, 1.70, 42.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 95 OK 98 98 100 100 2.2-5.5 9067/3.1=100...(23) HA2 GLY 94 + HB3 LEU 95 OK 81 81 100 100 5.5-6.5 3.5/7117=100...(15) Violated in 0 structures by 0.00 A. Peak 10095 from aliabs.peaks (2.53, 0.80, 22.82 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.92: HG3 MET 68 + QD2 LEU 95 OK 92 92 100 100 1.9-3.5 8427=86, 1.8/8428=81...(28) HG3 MET 68 - QD2 LEU 72 far 0 48 0 - 4.5-6.1 Violated in 0 structures by 0.00 A. Peak 10096 from aliabs.peaks (1.28, 0.83, 26.88 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.66: HB3 LEU 97 + QD1 LEU 95 OK 66 83 80 99 1.9-5.0 9088/7129=37...(39) QB ALA 104 - QD1 LEU 95 far 0 97 0 - 5.1-7.0 QG2 THR 99 - QD1 LEU 95 far 0 90 0 - 7.1-10.7 HG LEU 87 - QD1 LEU 95 far 0 63 0 - 8.5-12.3 Violated in 7 structures by 0.27 A. Peak 10097 from aliabs.peaks (1.02, 0.83, 26.88 ppm; 3.38 A): 2 out of 9 assignments used, quality = 0.99: QD2 LEU 116 + HG LEU 42 OK 92 93 100 99 3.2-4.1 8143/2.1=71, 9392/2.1=65...(18) QD2 LEU 69 + QD1 LEU 95 OK 82 100 85 96 3.2-4.8 3.2/9073=41, 2.1/9074=39...(24) QG2 VAL 53 - HG LEU 42 far 15 98 15 - 4.0-5.6 QD1 LEU 116 - QD1 LEU 95 far 0 92 0 - 5.0-7.3 QD1 LEU 116 - HG LEU 42 far 0 90 0 - 5.4-6.5 QD2 LEU 116 - QD1 LEU 95 far 0 95 0 - 6.7-8.9 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 8.2-9.4 QG2 THR 110 - QD1 LEU 95 far 0 76 0 - 8.8-11.7 QG2 VAL 53 - QD1 LEU 95 far 0 99 0 - 9.6-12.1 Violated in 7 structures by 0.06 A. Peak 10098 from aliabs.peaks (8.65, 0.80, 22.65 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.82: H LEU 69 + QD2 LEU 95 OK 76 76 100 100 2.6-4.2 8466=71, 4.3/8443=41...(19) H LEU 69 + QD2 LEU 72 OK 26 54 55 90 4.4-6.7 1998/8424=26...(17) H LEU 69 - QG2 THR 74 far 0 64 0 - 7.2-7.6 H LEU 69 - QD1 LEU 79 far 0 81 0 - 7.9-11.0 Violated in 1 structures by 0.02 A. Peak 10099 from aliabs.peaks (9.21, 0.80, 22.65 ppm; 5.91 A): 1 out of 3 assignments used, quality = 0.85: H TYR 112 + QD1 LEU 79 OK 85 85 100 100 4.3-6.7 4.5/8719=86, 3.9/9316=85...(12) H TYR 112 - QD2 LEU 95 far 0 81 0 - 8.1-9.9 H TYR 112 - QG2 THR 74 far 0 68 0 - 9.2-10.0 Violated in 1 structures by 0.04 A. Peak 10100 from aliabs.peaks (0.86, 2.74, 36.78 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 97 + HB2 ASN 96 OK 96 96 100 100 3.4-6.4 7159/3180=96...(11) HB3 LEU 42 + HB3 PHE 43 OK 78 78 100 100 5.7-6.1 6327/3.8=97, ~8157=67...(11) QD1 LEU 64 + HB2 ASN 96 OK 22 100 55 40 5.7-8.7 9078/1.8=20...(5) QG2 ILE 56 - HB3 PHE 43 far 2 45 5 - 7.6-9.4 QG2 ILE 101 - HB2 ASN 96 far 0 60 0 - 8.6-11.8 QG2 ILE 56 - HB2 ASN 96 far 0 65 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 10101 from aliabs.peaks (4.27, 3.12, 36.78 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 95 + HB3 ASN 96 OK 100 100 100 100 4.4-5.4 7124/3181=83...(10) HB THR 92 - HB3 ASN 96 far 0 81 0 - 6.6-8.1 HB THR 99 - HB3 ASN 96 far 0 100 0 - 8.3-11.5 Violated in 13 structures by 0.29 A. Peak 10102 from aliabs.peaks (4.25, 2.74, 36.78 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.71: HA LEU 95 + HB2 ASN 96 OK 71 71 100 100 4.1-4.5 10122/1.8=97...(9) HA LYS 93 - HB2 ASN 96 poor 16 65 25 - 5.1-7.6 HB THR 92 - HB2 ASN 96 far 0 100 0 - 7.1-8.1 HB THR 99 - HB2 ASN 96 far 0 87 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 10103 from aliabs.peaks (2.05, 4.56, 52.55 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 98 + HA LEU 97 OK 100 100 100 100 4.3-4.6 2.3/3231=85, 2.3/3233=85...(25) HG2 PRO 98 + HA LEU 97 OK 99 99 100 100 4.2-4.7 2.3/3231=85, 2.3/3233=85...(25) HB3 GLN 62 - HA LEU 97 far 0 99 0 - 5.7-8.6 Violated in 0 structures by 0.00 A. Peak 10104 from aliabs.peaks (1.17, 1.60, 41.43 ppm; 3.87 A): 1 out of 11 assignments used, quality = 0.97: QG2 THR 92 + HB2 LEU 97 OK 97 97 100 100 2.5-4.5 10105/1.8=76...(39) QD1 LEU 69 - HB2 LEU 97 far 0 96 0 - 5.0-7.5 HG LEU 64 - HB2 LEU 97 far 0 87 0 - 6.0-11.0 HB3 LEU 108 - HB2 LEU 97 far 0 73 0 - 6.6-9.6 QD1 LEU 69 - HB2 LEU 79 far 0 67 0 - 7.3-9.1 HB3 LEU 108 - HB2 LEU 79 far 0 47 0 - 8.3-9.9 HG2 LYS 76 - HB2 LEU 79 far 0 74 0 - 8.6-11.7 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 9.1-11.1 QD1 LEU 26 - HB2 LEU 97 far 0 60 0 - 9.8-13.4 QG2 THR 92 - HB2 LEU 79 far 0 69 0 - 9.8-11.8 HB2 LEU 72 - HB2 LEU 97 far 0 93 0 - 10.0-12.5 Violated in 7 structures by 0.08 A. Peak 10105 from aliabs.peaks (1.16, 1.26, 41.43 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: QG2 THR 92 + HB3 LEU 97 OK 100 100 100 100 2.1-4.5 9027/3.2=74...(36) QD1 LEU 69 - HB3 LEU 97 poor 17 85 20 - 4.3-7.0 QB ALA 105 - HB3 LEU 97 far 0 63 0 - 6.8-10.0 HG LEU 64 - HB3 LEU 97 far 0 97 0 - 6.9-10.7 HB2 LEU 72 - HB3 LEU 97 far 0 81 0 - 8.5-11.5 Violated in 1 structures by 0.04 A. Peak 10106 from aliabs.peaks (3.92, 1.26, 41.43 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.81: HD3 PRO 98 + HB3 LEU 97 OK 81 81 100 100 4.3-5.1 4.8=100 HA LEU 29 - HB3 LEU 97 far 0 57 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 10107 from aliabs.peaks (2.01, 0.85, 22.49 ppm; 3.52 A): 3 out of 14 assignments used, quality = 0.91: QE MET 59 + QD2 LEU 97 OK 80 100 85 95 2.4-4.8 9129/2.1=42...(20) QE MET 59 + QD1 LEU 64 OK 41 67 70 87 2.4-5.2 10409/2.1=49, ~8374=23...(16) HB2 GLN 111 + QD1 LEU 64 OK 20 53 40 96 3.9-5.5 ~11014=35, ~8373=27...(15) HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.3-11.8 HB ILE 56 - QD1 LEU 64 far 0 41 0 - 6.9-9.0 HB VAL 63 - QD1 LEU 64 far 0 65 0 - 7.0-7.3 HB2 GLN 111 - QD2 LEU 97 far 0 87 0 - 7.1-10.3 QE MET 11 - QD2 LEU 97 far 0 89 0 - 8.0-15.3 QE MET 113 - QD1 LEU 64 far 0 65 0 - 8.1-9.8 HB ILE 56 - QD2 LEU 97 far 0 71 0 - 8.4-13.4 HB2 GLU 90 - QD2 LEU 97 far 0 100 0 - 8.7-11.0 HB3 GLU 90 - QD2 LEU 97 far 0 99 0 - 8.9-11.1 HB2 GLU 90 - QD1 LEU 64 far 0 67 0 - 9.5-10.8 HB3 GLU 90 - QD1 LEU 64 far 0 65 0 - 10.0-11.2 Violated in 6 structures by 0.04 A. Peak 10108 from aliabs.peaks (1.91, 0.85, 22.49 ppm; 3.55 A): 4 out of 18 assignments used, quality = 0.96: HB2 MET 59 + QD2 LEU 97 OK 79 100 80 98 1.9-6.0 1.8/11016=67...(19) HB3 LEU 69 + QD1 LEU 64 OK 65 66 100 98 2.6-4.2 11377/2.1=35, ~10625=32...(23) HB3 GLN 111 + QD1 LEU 64 OK 26 60 45 98 4.0-5.5 11014/2.1=38, ~8373=28...(19) HB2 MET 59 + QD1 LEU 64 OK 24 68 40 90 4.0-6.2 ~8374=26, ~10988=24...(20) HB2 GLN 62 - QD2 LEU 97 far 14 93 15 - 3.7-9.1 HB ILE 101 - QD2 LEU 97 far 10 99 10 - 3.4-6.9 QE MET 68 - QD1 LEU 64 far 0 67 0 - 5.7-6.3 HB3 LYS 93 - QD2 LEU 97 far 0 83 0 - 5.8-8.1 QE MET 68 - QD2 LEU 97 far 0 100 0 - 6.6-9.8 HB3 LEU 69 - QD2 LEU 97 far 0 99 0 - 6.7-11.3 HB3 GLN 111 - QD2 LEU 97 far 0 95 0 - 6.8-9.5 HB3 ARG 89 - QD2 LEU 97 far 0 97 0 - 7.0-10.6 HB2 GLN 62 - QD1 LEU 64 far 0 58 0 - 7.2-9.2 HB2 ARG 89 - QD2 LEU 97 far 0 78 0 - 7.8-10.9 HB ILE 101 - QD1 LEU 64 far 0 65 0 - 7.9-10.0 HG3 PRO 12 - QD2 LEU 97 far 0 96 0 - 8.1-20.2 HB3 LYS 93 - QD1 LEU 64 far 0 49 0 - 8.8-10.4 HG13 ILE 83 - QD1 LEU 64 far 0 53 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 10109 from aliabs.peaks (1.90, 0.89, 26.03 ppm; 3.84 A): 2 out of 8 assignments used, quality = 0.93: HB2 MET 59 + QD1 LEU 97 OK 88 93 95 100 1.8-5.7 ~10627=56, ~11016=55...(27) HB ILE 101 + QD1 LEU 97 OK 43 99 45 96 3.0-6.2 9025/9027=57, ~10179=31...(26) HB3 LYS 93 - QD1 LEU 97 far 5 99 5 - 4.4-8.1 HB3 GLN 111 - QD1 LEU 97 far 0 100 0 - 5.2-10.1 HB3 LEU 69 - QD1 LEU 97 far 0 99 0 - 5.3-10.1 HB2 GLN 62 - QD1 LEU 97 far 0 100 0 - 5.8-9.0 HB3 ARG 89 - QD1 LEU 97 far 0 100 0 - 6.2-9.2 QE MET 68 - QD1 LEU 97 far 0 89 0 - 6.2-8.6 Violated in 2 structures by 0.07 A. Peak 10110 from aliabs.peaks (3.13, 0.89, 26.03 ppm; 5.10 A): 2 out of 5 assignments used, quality = 0.61: HB3 ASN 96 + QD1 LEU 97 OK 46 92 50 99 5.0-7.7 7152/7160=78...(12) HA ALA 105 + QD1 LEU 97 OK 28 65 60 70 4.4-6.7 2.9/10134=32...(7) HB3 PHE 106 - QD1 LEU 97 far 0 98 0 - 7.2-10.9 HD2 ARG 109 - QD1 LEU 97 far 0 85 0 - 9.4-13.7 HB2 TYR 70 - QD1 LEU 97 far 0 90 0 - 10.0-13.7 Violated in 12 structures by 0.11 A. Peak 10111 from aliabs.peaks (4.24, 4.56, 52.55 ppm; 5.87 A): 2 out of 4 assignments used, quality = 0.99: HB THR 92 + HA LEU 97 OK 97 97 100 100 3.7-5.4 2.1/9033=100...(26) HA LYS 93 + HA LEU 97 OK 76 89 90 95 5.6-7.1 11692/10126=64...(8) HB THR 99 - HA LEU 97 far 9 63 15 - 6.0-8.2 HA ILE 101 - HA LEU 97 far 3 65 5 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 10112 from aliabs.peaks (1.50, 2.06, 27.30 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 99 99 100 100 1.7-4.6 9141/2.3=62, 9171/2.3=60...(38) HG13 ILE 101 + HG2 PRO 98 OK 85 85 100 100 1.6-3.3 3341/10535=75...(39) HG3 PRO 57 - HG2 PRO 98 far 0 64 0 - 9.0-15.5 HG3 PRO 57 - HG3 PRO 98 far 0 81 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 10113 from aliabs.peaks (1.65, 2.06, 27.30 ppm; 4.78 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 64 - HG3 PRO 98 far 0 73 0 - 6.1-13.3 HB3 LEU 64 - HG2 PRO 98 far 0 57 0 - 6.2-12.8 HB2 PRO 57 - HG2 PRO 98 far 0 86 0 - 7.4-15.1 HD3 LYS 93 - HG3 PRO 98 far 0 96 0 - 8.1-12.8 HD3 LYS 93 - HG2 PRO 98 far 0 79 0 - 8.2-11.9 HB2 LEU 95 - HG3 PRO 98 far 0 95 0 - 8.4-11.7 HB2 LEU 95 - HG2 PRO 98 far 0 78 0 - 8.6-11.5 HB2 PRO 57 - HG3 PRO 98 far 0 100 0 - 8.7-15.1 Violated in 20 structures by 2.29 A. Peak 10114 from aliabs.peaks (3.24, 1.27, 21.65 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.59: HD3 ARG 89 + QG2 THR 99 OK 37 99 50 75 3.3-11.6 3.0/9154=56, 5.5/8949=28...(7) HD2 ARG 89 + QG2 THR 99 OK 34 99 45 77 2.7-10.6 3.0/9154=56, 5.5/8949=28...(8) Violated in 10 structures by 1.76 A. Peak 10115 from aliabs.peaks (3.13, 1.27, 21.65 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 105 - QG2 THR 99 far 0 57 0 - 7.9-13.4 HB3 ASN 96 - QG2 THR 99 far 0 87 0 - 8.3-10.5 Violated in 20 structures by 1.44 A. Peak 10116 from aliabs.peaks (2.94, 1.27, 21.65 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 93 - QG2 THR 99 far 15 100 15 - 4.1-9.9 HE2 LYS 93 - QG2 THR 99 far 9 93 10 - 4.2-10.4 HE2 LYS 61 - QG2 THR 99 far 0 83 0 - 7.4-14.7 HE3 LYS 61 - QG2 THR 99 far 0 73 0 - 8.3-14.1 Violated in 17 structures by 1.76 A. Peak 10117 from aliabs.peaks (2.82, 1.27, 21.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10118 from aliabs.peaks (4.02, 1.27, 21.65 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.82: HB3 SER 100 + QG2 THR 99 OK 82 96 100 86 3.0-4.1 1.8/10119=51...(5) HB THR 107 - QG2 THR 99 far 0 100 0 - 9.1-12.9 HB2 SER 103 - QG2 THR 99 far 0 96 0 - 9.8-12.7 Violated in 18 structures by 0.32 A. Peak 10119 from aliabs.peaks (3.84, 1.27, 21.65 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HB2 SER 100 + QG2 THR 99 OK 96 97 100 99 2.9-4.3 1.8/10118=91...(6) HA ALA 104 - QG2 THR 99 far 0 100 0 - 6.9-10.7 Violated in 11 structures by 0.05 A. Peak 10120 from aliabs.peaks (1.16, 4.11, 62.82 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.52: QG2 THR 92 + HA THR 99 OK 52 100 70 75 2.1-7.4 10162/3292=56...(8) QB ALA 105 - HA THR 99 far 0 71 0 - 5.3-10.4 QD1 LEU 69 - HA THR 99 far 0 78 0 - 7.3-12.0 Violated in 10 structures by 0.89 A. Peak 10121 from aliabs.peaks (1.16, 4.27, 68.69 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.61: QG2 THR 92 + HB THR 99 OK 61 100 65 94 3.4-9.1 10120/3292=81...(8) QB ALA 105 - HB THR 99 far 0 71 0 - 6.4-12.4 QD1 LEU 69 - HB THR 99 far 0 78 0 - 7.6-13.4 HB2 LEU 72 - HB THR 99 far 0 73 0 - 9.7-16.4 Violated in 12 structures by 1.26 A. Peak 10122 from aliabs.peaks (0.90, 4.27, 68.69 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.65: QD1 ILE 101 + HB THR 99 OK 55 100 65 85 4.6-7.7 9140/9159=50...(5) QD1 LEU 97 + HB THR 99 OK 22 100 25 89 4.5-8.3 9027/10162=78...(6) QG2 ILE 101 - HB THR 99 far 0 99 0 - 6.8-8.4 HB2 LEU 64 - HB THR 99 far 0 81 0 - 9.9-16.0 Violated in 13 structures by 0.49 A. Peak 10123 from aliabs.peaks (1.46, 1.27, 21.65 ppm; 3.20 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 101 - QG2 THR 99 far 0 63 0 - 5.7-7.3 HG12 ILE 91 - QG2 THR 99 far 0 68 0 - 7.9-14.6 Violated in 20 structures by 2.90 A. Peak 10124 from aliabs.peaks (0.35, 1.27, 21.65 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: QD1 ILE 91 - QG2 THR 99 far 0 100 0 - 7.8-13.0 Violated in 20 structures by 5.90 A. Peak 10125 from aliabs.peaks (4.64, 4.01, 62.85 ppm; 4.27 A): 3 out of 8 assignments used, quality = 0.98: HA ASN 139 + HB2 SER 138 OK 75 76 100 99 4.0-4.2 10350/3.0=54...(16) HA ASN 139 + HB3 SER 138 OK 75 80 95 99 4.8-5.5 10350/3.0=54...(16) HA GLN 62 + HA VAL 63 OK 60 90 100 67 4.3-4.3 ~8343=28, ~8342=28...(8) HA ASP 16 - HA VAL 63 far 0 86 0 - 6.9-14.0 HA GLN 111 - HA VAL 63 far 0 78 0 - 9.2-11.1 HA ASN 139 - HB2 SER 103 far 0 76 0 - 9.5-13.5 HA GLN 111 - HB2 SER 103 far 0 63 0 - 10.0-12.2 HA ASP 16 - HB2 SER 103 far 0 70 0 - 10.0-25.2 Violated in 0 structures by 0.00 A. Peak 10126 from aliabs.peaks (2.95, 4.02, 62.82 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.67: HB2 PHE 106 + HB2 SER 103 OK 67 67 100 100 1.9-3.9 10146/1.8=100...(15) HB2 HIS 14 - HA VAL 63 far 10 68 15 - 5.3-12.6 HB3 HIS 14 - HA VAL 63 far 10 68 15 - 5.3-12.4 HE2 LYS 93 - HB3 SER 100 far 0 92 0 - 8.3-16.7 HE3 LYS 93 - HB3 SER 100 far 0 89 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 10127 from aliabs.peaks (1.28, 1.90, 37.21 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 104 + HB ILE 101 OK 97 97 100 100 1.8-2.9 9199=95, 10181/2.1=54...(25) HB3 LEU 97 - HB ILE 101 far 0 83 0 - 4.6-7.4 QG2 THR 99 - HB ILE 101 far 0 90 0 - 5.4-6.9 QG2 THR 102 - HB ILE 101 far 0 92 0 - 5.9-6.7 HG3 LYS 61 - HB ILE 101 far 0 78 0 - 8.3-12.1 HG2 LYS 61 - HB ILE 101 far 0 60 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 10128 from aliabs.peaks (1.98, 0.89, 17.24 ppm; 3.24 A): 3 out of 18 assignments used, quality = 0.98: HB ILE 56 + QG2 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 HB VAL 63 + QG2 ILE 56 OK 48 59 100 81 1.8-3.6 3.0/10608=24...(16) QE MET 113 + QG2 ILE 136 OK 24 34 85 83 2.9-4.4 10341/3.0=48, 9332=45...(10) HB3 PRO 98 - QG2 ILE 101 far 4 71 5 - 3.7-7.4 HB2 GLN 111 - QG2 ILE 56 far 0 84 0 - 4.9-8.9 QE MET 11 - QG2 ILE 101 far 0 83 0 - 5.1-16.8 HB3 MET 11 - QG2 ILE 101 far 0 96 0 - 6.0-23.0 HB2 LYS 61 - QG2 ILE 101 far 0 85 0 - 6.5-11.3 HB2 GLN 111 - QG2 ILE 101 far 0 85 0 - 7.3-9.6 QE MET 11 - QG2 ILE 56 far 0 82 0 - 7.7-15.6 HB2 GLU 142 - QG2 ILE 136 far 0 66 0 - 7.8-9.4 HG2 PRO 12 - QG2 ILE 56 far 0 62 0 - 8.0-16.2 HB2 LYS 61 - QG2 ILE 56 far 0 84 0 - 9.0-11.1 HB2 GLN 111 - QG2 ILE 136 far 0 52 0 - 9.1-11.1 HG2 PRO 12 - QG2 ILE 101 far 0 63 0 - 9.1-20.6 HB3 MET 11 - QG2 ILE 56 far 0 95 0 - 9.2-18.4 HB VAL 63 - QG2 ILE 101 far 0 60 0 - 9.7-12.9 HB3 PRO 98 - QG2 ILE 56 far 0 70 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 10129 from aliabs.peaks (1.31, 0.89, 13.44 ppm; 2.91 A): 2 out of 2 assignments used, quality = 0.86: QB ALA 104 + QD1 ILE 101 OK 65 89 75 98 1.8-4.4 10181/3.1=45...(29) QB ALA 60 + QD1 ILE 101 OK 58 65 95 94 1.8-5.0 8319=34, 9145/9175=27...(23) Violated in 1 structures by 0.01 A. Peak 10130 from aliabs.peaks (1.60, 0.89, 13.44 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.84: HB2 LEU 97 + QD1 ILE 101 OK 84 100 85 99 1.8-5.7 3.0/10179=57, 3201=41...(33) HD2 LYS 61 - QD1 ILE 101 far 5 99 5 - 4.5-9.4 HG LEU 108 - QD1 ILE 101 far 0 100 0 - 4.6-8.3 HB3 LEU 64 - QD1 ILE 101 far 0 68 0 - 5.1-10.0 HD3 LYS 61 - QD1 ILE 101 far 0 99 0 - 5.1-9.6 HG3 ARG 109 - QD1 ILE 101 far 0 73 0 - 8.8-14.4 Violated in 8 structures by 0.35 A. Peak 10131 from aliabs.peaks (2.27, 0.89, 13.44 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.27: HG2 GLN 62 + QD1 ILE 101 OK 27 97 35 79 4.7-9.2 8344=60, 9828/10177=31...(6) HG3 GLN 62 - QD1 ILE 101 far 5 97 5 - 4.9-8.4 HG2 GLU 90 - QD1 ILE 101 far 0 100 0 - 9.6-14.8 Violated in 20 structures by 1.82 A. Peak 10132 from aliabs.peaks (2.00, 1.23, 27.13 ppm; 4.12 A): 2 out of 7 assignments used, quality = 0.78: QE MET 59 + HG12 ILE 101 OK 70 99 75 95 3.2-6.1 10567=36, 10407/3.2=27...(21) HG3 GLU 122 + HD3 LYS 123 OK 27 89 30 100 3.9-6.5 9468/3.0=56, ~9453=39...(33) QE MET 11 - HG12 ILE 101 far 5 100 5 - 5.0-20.5 HB3 ARG 124 - HD3 LYS 123 far 0 95 0 - 7.7-9.3 HB3 GLU 37 - HD3 LYS 123 far 0 67 0 - 7.9-13.9 HB2 GLN 111 - HG12 ILE 101 far 0 99 0 - 8.3-13.1 HB2 GLU 37 - HD3 LYS 123 far 0 62 0 - 8.5-14.8 Violated in 8 structures by 0.08 A. Peak 10133 from aliabs.peaks (1.32, 0.89, 17.24 ppm; 2.57 A): 1 out of 8 assignments used, quality = 0.67: QB ALA 104 + QG2 ILE 101 OK 67 76 95 94 1.8-3.6 2.1/9169=40, 9195=28...(20) QB ALA 60 - QG2 ILE 101 poor 15 81 25 76 2.7-6.5 10177/3.1=34...(16) HG12 ILE 83 - QG2 ILE 136 far 0 68 0 - 4.4-5.6 HG LEU 79 - QG2 ILE 136 far 0 65 0 - 6.8-9.0 HG3 LYS 24 - QG2 ILE 56 far 0 95 0 - 7.7-10.8 QB ALA 60 - QG2 ILE 56 far 0 80 0 - 7.7-8.5 QB ALA 104 - QG2 ILE 136 far 0 45 0 - 9.2-11.1 QB ALA 104 - QG2 ILE 56 far 0 75 0 - 9.5-11.3 Violated in 13 structures by 0.25 A. Peak 10135 from aliabs.peaks (0.53, 0.89, 17.24 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.89: QD1 ILE 58 + QG2 ILE 56 OK 89 98 100 90 1.9-4.4 3.2/8271=32...(12) QD1 LEU 42 - QG2 ILE 56 far 0 93 0 - 7.1-10.0 QD1 ILE 58 - QG2 ILE 101 far 0 99 0 - 7.1-10.0 Violated in 4 structures by 0.08 A. Peak 10136 from aliabs.peaks (2.34, 1.49, 27.13 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 98 + HG13 ILE 101 OK 100 100 100 100 1.9-5.6 9141=100, 8304/2.1=99...(36) HG3 MET 11 - HG13 ILE 101 far 0 63 0 - 8.6-26.5 Violated in 1 structures by 0.01 A. Peak 10137 from aliabs.peaks (3.42, 1.49, 27.13 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + HG13 ILE 101 OK 99 99 100 100 1.7-5.3 9175/2.1=92, 1.8/9171=82...(31) Violated in 1 structures by 0.01 A. Peak 10138 from aliabs.peaks (3.42, 1.23, 27.29 ppm; 6.15 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 98 + HG12 ILE 101 OK 97 97 100 100 2.2-6.0 9138/1.8=99, 9175/2.1=98...(32) HB3 PHE 45 - HD3 LYS 123 poor 18 60 30 - 6.1-10.4 Violated in 0 structures by 0.00 A. Peak 10139 from aliabs.peaks (4.55, 1.49, 27.13 ppm; 5.36 A): 3 out of 4 assignments used, quality = 0.99: HA PRO 98 + HG13 ILE 101 OK 95 100 95 100 4.5-6.4 9140/2.1=86, 2.3/9141=85...(11) HA LEU 97 + HG13 ILE 101 OK 80 95 85 100 3.8-7.8 ~10178=69, 3.8/9171=67...(16) HA MET 59 + HG13 ILE 101 OK 35 87 45 89 3.7-8.2 10140/3341=71...(10) HA ASP 13 - HG13 ILE 101 far 0 78 0 - 7.9-25.0 Violated in 0 structures by 0.00 A. Peak 10140 from aliabs.peaks (4.56, 0.89, 17.24 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.48: HA MET 59 + QG2 ILE 101 OK 48 100 55 87 3.1-6.5 3.7/9186=25, 3.7/9186=24...(19) HA LEU 97 - QG2 ILE 101 far 0 100 0 - 5.0-8.1 HA PRO 98 - QG2 ILE 101 far 0 89 0 - 5.6-7.7 HA MET 59 - QG2 ILE 56 far 0 100 0 - 6.6-7.7 HA LEU 97 - QG2 ILE 56 far 0 100 0 - 9.0-11.0 HA ASN 130 - QG2 ILE 136 far 0 67 0 - 9.1-9.7 HA GLU 28 - QG2 ILE 56 far 0 90 0 - 9.9-11.7 HA HIS 10 - QG2 ILE 101 far 0 83 0 - 9.9-26.6 Violated in 16 structures by 0.78 A. Peak 10143 from aliabs.peaks (3.23, 0.89, 17.24 ppm; 5.05 A): 2 out of 10 assignments used, quality = 0.78: HD3 ARG 140 + QG2 ILE 136 OK 54 54 100 100 2.8-4.4 2.9/11575=86...(12) HD2 ARG 140 + QG2 ILE 136 OK 54 54 100 100 3.0-5.2 2.9/11575=86...(12) HB2 TYR 112 - QG2 ILE 136 far 0 52 0 - 7.2-10.0 HD2 ARG 89 - QG2 ILE 101 far 0 93 0 - 7.3-12.3 HD3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.9-11.5 HB2 TYR 112 - QG2 ILE 56 far 0 84 0 - 8.3-11.4 HD3 ARG 141 - QG2 ILE 136 far 0 36 0 - 8.6-10.4 HB3 TYR 117 - QG2 ILE 136 far 0 52 0 - 8.9-11.1 HG3 MET 46 - QG2 ILE 56 far 0 82 0 - 9.1-11.5 HB2 TYR 112 - QG2 ILE 101 far 0 85 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10145 from aliabs.peaks (3.13, 3.96, 62.40 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: HB3 PHE 106 + HB3 SER 103 OK 100 100 100 100 2.5-5.0 10147/1.8=71...(13) HD3 ARG 145 - HB3 SER 103 far 5 97 5 - 3.5-21.9 HD2 ARG 145 - HB3 SER 103 far 5 96 5 - 3.8-22.4 HA ALA 105 - HB3 SER 103 far 0 76 0 - 7.3-8.2 HD2 ARG 109 - HB3 SER 103 far 0 92 0 - 8.3-11.7 Violated in 9 structures by 0.19 A. Peak 10146 from aliabs.peaks (2.95, 3.96, 62.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PHE 106 + HB3 SER 103 OK 99 99 100 100 2.8-4.3 1.8/10145=83...(12) Violated in 0 structures by 0.00 A. Peak 10147 from aliabs.peaks (3.13, 4.01, 62.40 ppm; 4.35 A): 1 out of 12 assignments used, quality = 1.00: HB3 PHE 106 + HB2 SER 103 OK 100 100 100 100 1.9-4.5 10145/1.8=82...(15) HD3 ARG 145 - HB2 SER 103 far 5 99 5 - 4.5-23.3 HD2 ARG 145 - HB2 SER 103 far 5 98 5 - 5.0-23.7 HA ALA 105 - HB2 SER 103 far 0 83 0 - 6.4-7.2 HD2 ARG 109 - HB2 SER 103 far 0 96 0 - 7.1-10.4 HA VAL 80 - HB3 SER 138 far 0 48 0 - 7.7-8.9 HB3 ASN 96 - HA VAL 63 far 0 64 0 - 7.8-14.0 HD2 ARG 109 - HB3 SER 138 far 0 45 0 - 8.2-12.1 HD2 ARG 109 - HB2 SER 138 far 0 42 0 - 8.8-11.9 HA VAL 80 - HB2 SER 138 far 0 46 0 - 8.8-10.1 HB3 PHE 106 - HB2 SER 138 far 0 48 0 - 9.8-14.6 HB3 PHE 106 - HB3 SER 138 far 0 50 0 - 9.9-14.5 Violated in 1 structures by 0.01 A. Peak 10148 from aliabs.peaks (2.95, 4.01, 62.40 ppm; 4.33 A): 1 out of 6 assignments used, quality = 1.00: HB2 PHE 106 + HB2 SER 103 OK 100 100 100 100 1.9-3.9 10915=79, 1.8/10147=77...(16) HB2 HIS 14 - HA VAL 63 far 0 46 0 - 5.3-12.6 HB3 HIS 14 - HA VAL 63 far 0 32 0 - 5.3-12.4 HE2 LYS 93 - HB3 SER 100 far 0 76 0 - 8.3-16.7 HE3 LYS 93 - HB3 SER 100 far 0 69 0 - 8.6-15.5 HE3 LYS 85 - HB2 SER 138 far 0 45 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 10149 from aliabs.peaks (2.96, 4.47, 57.87 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.97: HB2 PHE 106 + HA SER 103 OK 97 97 100 100 2.8-4.0 10915/3.0=79...(17) HE2 LYS 48 - HA ASP 41 far 0 75 0 - 6.6-11.6 HE3 LYS 48 - HA ASP 41 far 0 69 0 - 7.3-10.4 HB2 TYR 119 - HA ASP 41 far 0 50 0 - 7.9-11.5 HB2 TYR 115 - HA ASP 41 far 0 75 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 10150 from aliabs.peaks (3.15, 4.47, 57.87 ppm; 5.87 A): 1 out of 1 assignment used, quality = 0.65: HB3 PHE 106 + HA SER 103 OK 65 65 100 100 2.9-5.3 1.8/10149=97, ~10915=75...(18) Violated in 0 structures by 0.00 A. Peak 10151 from aliabs.peaks (4.23, 4.47, 57.87 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.98: HA THR 102 + HA SER 103 OK 96 97 100 99 4.4-4.6 10186=94, 3371/10187=67...(8) HB THR 102 + HA SER 103 OK 58 99 60 98 4.4-6.1 2.1/10187=78...(8) HA PHE 45 - HA ASP 41 far 4 78 5 - 5.5-6.3 HA ILE 101 - HA SER 103 far 0 95 0 - 6.3-7.2 HA PHE 43 - HA ASP 41 far 0 44 0 - 6.4-6.8 HB THR 92 - HA SER 103 far 0 71 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 10152 from aliabs.peaks (4.21, 3.96, 62.40 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.84: HB THR 102 + HB3 SER 103 OK 71 85 100 84 3.4-4.8 ~10187=37, ~10186=31...(9) HA THR 102 + HB3 SER 103 OK 46 100 50 91 4.0-5.9 10186/3394=71...(8) HA ILE 101 - HB3 SER 103 far 0 100 0 - 6.7-7.8 Violated in 5 structures by 0.02 A. Peak 10153 from aliabs.peaks (1.99, 4.01, 62.40 ppm; 4.68 A): 2 out of 15 assignments used, quality = 0.82: HB ILE 56 + HA VAL 63 OK 59 68 90 97 3.8-5.9 3.2/11202=48...(14) HB VAL 63 + HA VAL 63 OK 55 55 100 100 2.2-2.4 3.0=100 QE MET 59 - HB2 SER 103 poor 12 83 50 29 4.7-6.9 9250/10473=12, 10563=7...(5) HB2 GLU 142 - HB2 SER 138 far 5 47 10 - 4.9-8.5 QE MET 59 - HA VAL 63 far 0 49 0 - 6.2-8.1 HB2 GLU 142 - HB3 SER 138 far 0 49 0 - 6.2-9.5 QE MET 11 - HB3 SER 100 far 0 74 0 - 6.4-26.4 HB2 GLN 111 - HA VAL 63 far 0 66 0 - 7.3-9.6 QE MET 11 - HA VAL 63 far 0 65 0 - 8.2-14.8 QE MET 59 - HB3 SER 100 far 0 56 0 - 8.4-11.6 HB2 GLN 111 - HB2 SER 103 far 0 99 0 - 8.8-12.0 QE MET 113 - HB3 SER 138 far 0 41 0 - 8.8-10.3 HB3 MET 11 - HB3 SER 100 far 0 47 0 - 8.8-35.4 QE MET 113 - HB2 SER 103 far 0 90 0 - 9.5-11.6 QE MET 113 - HB2 SER 138 far 0 38 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10154 from aliabs.peaks (1.90, 4.01, 62.40 ppm; 6.28 A): 6 out of 20 assignments used, quality = 0.99: HB ILE 101 + HB3 SER 100 OK 74 74 100 100 5.8-7.1 7188/7186=95, ~9165=70...(10) HB2 GLN 62 + HA VAL 63 OK 68 68 100 100 5.1-6.2 8342/3.2=96, ~8343=80...(11) HB ILE 101 + HB2 SER 103 OK 52 99 65 80 5.7-8.0 10544/4.6=53, ~11204=24...(7) HB3 ARG 141 + HB3 SER 138 OK 47 47 100 100 5.2-6.8 9717/3.0=99, ~10344=85...(12) HB2 MET 59 + HA VAL 63 OK 45 57 100 80 4.3-6.8 3.9/8298=73...(5) HB3 ARG 141 + HB2 SER 138 OK 45 45 100 100 4.8-6.2 9717/3.0=99, ~10344=85...(12) HB2 MET 59 - HB2 SER 103 far 5 92 5 - 7.0-12.8 HB2 ARG 144 - HB2 SER 103 far 4 71 5 - 6.1-19.6 HG3 PRO 12 - HA VAL 63 far 0 39 0 - 7.9-17.7 HB2 LYS 86 - HB2 SER 138 far 0 28 0 - 8.0-9.6 HB3 ARG 140 - HB3 SER 138 far 0 49 0 - 8.0-9.0 HB3 ARG 140 - HB2 SER 138 far 0 47 0 - 8.3-9.0 HB3 GLN 111 - HB2 SER 103 far 0 100 0 - 8.3-10.4 HB3 GLN 111 - HA VAL 63 far 0 68 0 - 8.5-9.6 HB3 ARG 89 - HB3 SER 100 far 0 76 0 - 8.6-15.6 HB2 GLN 62 - HB3 SER 100 far 0 76 0 - 8.8-17.4 HB2 LYS 86 - HB3 SER 138 far 0 29 0 - 9.0-10.6 HB3 LYS 93 - HB3 SER 100 far 0 74 0 - 9.2-15.8 HB3 ARG 140 - HB2 SER 103 far 0 100 0 - 9.4-13.3 HG3 PRO 12 - HB3 SER 100 far 0 45 0 - 9.7-32.7 Violated in 0 structures by 0.00 A. Peak 10155 from aliabs.peaks (2.00, 3.85, 54.97 ppm; 3.90 A): 1 out of 7 assignments used, quality = 1.00: QE MET 59 + HA ALA 104 OK 100 100 100 100 1.9-4.5 10402=98, 10405/2.1=89...(15) HB2 GLN 111 - HA ALA 104 far 0 97 0 - 7.2-9.9 HB3 GLU 75 - HA MET 68 far 0 37 0 - 7.6-9.3 QE MET 11 - HA ALA 104 far 0 97 0 - 8.7-20.6 HB3 LYS 34 - HA MET 68 far 0 38 0 - 9.2-12.4 QE MET 59 - HA MET 68 far 0 67 0 - 9.2-11.9 HB3 GLU 90 - HA MET 68 far 0 67 0 - 9.9-11.4 Violated in 1 structures by 0.03 A. Peak 10156 from aliabs.peaks (1.48, 1.29, 18.45 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.93: HG13 ILE 101 + QB ALA 104 OK 93 99 95 100 3.5-4.6 3.0/9199=61...(21) HG3 LYS 86 - QB ALA 104 far 0 81 0 - 9.4-12.0 Violated in 18 structures by 0.37 A. Peak 10157 from aliabs.peaks (0.88, 3.85, 54.97 ppm; 3.89 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + HA ALA 104 OK 99 99 100 100 1.9-3.3 9169=98, 10181/2.1=91...(28) QD1 LEU 97 + HA ALA 104 OK 64 97 70 95 2.8-6.4 9027/9194=62...(14) QD1 ILE 101 + HA ALA 104 OK 63 97 65 100 2.4-5.4 3.1/9169=67, ~10198=47...(25) QD1 LEU 64 - HA MET 68 far 0 55 0 - 5.9-6.5 QD1 LEU 64 - HA ALA 104 far 0 90 0 - 6.8-8.1 QD1 LEU 97 - HA MET 68 far 0 61 0 - 7.7-10.5 QG2 ILE 56 - HA MET 68 far 0 65 0 - 9.5-11.5 QG2 ILE 83 - HA ALA 104 far 0 85 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 10158 from aliabs.peaks (0.75, 3.85, 54.97 ppm; 5.19 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 108 + HA ALA 104 OK 100 100 100 100 4.3-5.6 ~9196=82, ~9196=82...(15) QD1 LEU 108 + HA ALA 104 OK 97 97 100 100 3.1-4.8 9196/2.1=98...(15) QD1 LEU 72 + HA MET 68 OK 56 56 100 100 4.5-5.9 9943/1992=72...(17) QG2 VAL 73 - HA MET 68 far 0 52 0 - 6.6-6.9 QD2 LEU 108 - HA MET 68 far 0 66 0 - 7.5-8.5 QD1 LEU 108 - HA MET 68 far 0 62 0 - 7.7-10.0 QG2 VAL 73 - HA ALA 104 far 0 87 0 - 9.0-10.4 QD1 LEU 72 - HA ALA 104 far 0 92 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 10159 from aliabs.peaks (7.21, 1.13, 17.85 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 10160 from aliabs.peaks (3.31, 3.10, 54.99 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 88 + HA ALA 105 OK 100 100 100 100 1.9-3.7 9211/2.1=99, ~8927=69...(17) HD3 ARG 109 - HA ALA 105 far 0 96 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 10161 from aliabs.peaks (4.02, 2.95, 38.76 ppm; 4.74 A): 3 out of 8 assignments used, quality = 0.99: HB2 SER 103 + HB2 PHE 106 OK 97 97 100 100 1.9-3.9 10169=100, 1.8/10146=86...(15) HB THR 107 + HB2 PHE 106 OK 48 100 50 97 5.0-6.3 3454/7252=74...(7) HA LYS 24 + HB3 TYR 27 OK 30 33 100 90 2.2-3.8 11314/1.8=42...(10) HA LEU 69 - HB3 PHE 67 far 0 65 0 - 7.4-8.2 HA GLU 37 - HB3 TYR 27 far 0 66 0 - 9.1-11.9 HD2 PRO 33 - HB3 TYR 27 far 0 31 0 - 9.3-13.1 HD2 PRO 33 - HB3 PHE 67 far 0 37 0 - 9.4-11.3 HA GLU 37 - HB3 PHE 67 far 0 77 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10162 from aliabs.peaks (4.02, 3.12, 38.76 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.99: HB2 SER 103 + HB3 PHE 106 OK 99 99 100 100 1.9-4.5 10147=98, 1.8/10145=88...(15) HB THR 107 + HB3 PHE 106 OK 46 99 50 94 4.6-6.7 3454/3445=64...(6) HB2 SER 138 - HB3 PHE 106 far 0 76 0 - 9.8-14.6 HB3 SER 138 - HB3 PHE 106 far 0 78 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 10164 from aliabs.peaks (1.15, 4.03, 68.28 ppm; 5.21 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 105 + HB THR 107 OK 95 96 100 100 5.5-6.0 9222/9203=81...(8) QG2 THR 92 + HB THR 107 OK 94 95 100 100 4.7-5.9 10085=84, 9197/9203=80...(10) HG LEU 64 - HB THR 107 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 10165 from aliabs.peaks (2.13, 1.22, 21.95 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLN 111 + QG2 THR 107 OK 99 100 100 100 1.9-4.2 1.8/9254=81...(17) Violated in 0 structures by 0.00 A. Peak 10166 from aliabs.peaks (3.10, 0.76, 26.39 ppm; 3.89 A): 2 out of 10 assignments used, quality = 1.00: HA ALA 105 + QD1 LEU 108 OK 100 100 100 100 1.8-3.4 2.1/9221=81, 9263/2.1=66...(17) HB3 TRP 88 + QD1 LEU 108 OK 59 65 95 94 2.4-5.6 4.2/9914=44...(16) HB3 PHE 106 - QD1 LEU 108 far 0 76 0 - 5.9-7.7 HD2 ARG 109 - QD1 LEU 108 far 0 95 0 - 6.6-8.9 HB3 ASN 96 - QD1 LEU 72 far 0 85 0 - 7.3-10.9 HB3 ASP 30 - QD1 LEU 72 far 0 57 0 - 7.7-11.9 HB3 ASN 96 - QD1 LEU 108 far 0 89 0 - 7.8-10.0 HA2 GLY 78 - QD1 LEU 72 far 0 77 0 - 8.4-9.9 HB3 TRP 88 - QD1 LEU 72 far 0 62 0 - 8.6-10.2 HA ALA 105 - QD1 LEU 72 far 0 98 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 10167 from aliabs.peaks (3.66, 0.76, 26.39 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.99: HA THR 92 + QD1 LEU 108 OK 98 100 100 98 2.4-4.0 3.0/9259=47...(19) HA2 GLY 94 + QD1 LEU 72 OK 54 92 60 98 3.3-4.8 1.8/9258=69, 3.0/8545=42...(14) HA THR 92 - QD1 LEU 72 far 0 98 0 - 4.3-7.5 HA ILE 83 - QD1 LEU 108 far 0 97 0 - 6.2-8.6 HA2 GLY 94 - QD1 LEU 108 far 0 96 0 - 7.8-9.4 Violated in 14 structures by 0.15 A. Peak 10168 from aliabs.peaks (4.19, 0.77, 26.47 ppm; 4.64 A): 1 out of 8 assignments used, quality = 0.98: HA TRP 88 + QD1 LEU 108 OK 98 98 100 100 3.1-4.8 7046/9913=71...(20) HA LEU 64 - QD1 LEU 108 far 0 94 0 - 6.0-8.2 HA TRP 88 - QD1 LEU 72 far 0 100 0 - 6.3-7.9 HA ILE 101 - QD1 LEU 108 far 0 70 0 - 7.2-8.6 HA THR 102 - QD1 LEU 108 far 0 65 0 - 7.7-9.5 HA PHE 67 - QD1 LEU 72 far 0 93 0 - 8.1-9.3 HA LEU 64 - QD1 LEU 72 far 0 97 0 - 8.4-11.8 HA PHE 67 - QD1 LEU 108 far 0 90 0 - 9.6-11.5 Violated in 1 structures by 0.01 A. Peak 10169 from aliabs.peaks (1.99, 0.76, 26.39 ppm; 3.72 A): 4 out of 9 assignments used, quality = 0.99: QE MET 59 + QD1 LEU 108 OK 90 90 100 99 2.0-4.0 10170/2.1=66...(20) HB3 GLU 75 + QD1 LEU 72 OK 85 90 95 100 3.4-6.5 8637=88, 1.8/8630=64...(23) HB3 GLU 90 + QD1 LEU 72 OK 46 92 95 52 2.7-4.7 3.0/8957=30...(5) HB2 GLU 90 + QD1 LEU 72 OK 28 67 85 49 3.4-5.3 3.0/8957=30...(5) HB2 GLN 111 - QD1 LEU 108 far 0 100 0 - 5.5-7.9 HB2 GLU 90 - QD1 LEU 108 far 0 71 0 - 6.4-7.6 QE MET 59 - QD1 LEU 72 far 0 87 0 - 6.8-10.4 QE MET 113 - QD1 LEU 108 far 0 96 0 - 7.1-8.9 HB3 GLU 90 - QD1 LEU 108 far 0 96 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 10170 from aliabs.peaks (1.98, 0.76, 23.80 ppm; 3.47 A): 1 out of 13 assignments used, quality = 0.49: QE MET 59 + QD2 LEU 108 OK 49 60 100 82 1.8-3.6 10083/9028=21, 10408=21...(17) HB2 GLN 111 - QD2 LEU 108 far 9 92 10 - 3.8-6.1 QE MET 113 - QG2 VAL 73 far 0 50 0 - 5.4-8.1 QE MET 59 - QG2 VAL 73 far 0 42 0 - 6.2-8.2 HB3 GLU 75 - QG2 VAL 73 far 0 80 0 - 6.4-7.8 HB2 GLN 111 - QG2 VAL 73 far 0 69 0 - 6.8-8.7 HB3 PRO 98 - QD2 LEU 108 far 0 60 0 - 7.1-10.6 HB3 GLU 90 - QG2 VAL 73 far 0 50 0 - 7.1-8.0 QE MET 113 - QD2 LEU 108 far 0 71 0 - 7.2-9.3 HB3 GLU 90 - QD2 LEU 108 far 0 71 0 - 8.0-10.4 HB3 ARG 124 - QG2 VAL 73 far 0 70 0 - 8.4-10.7 HB VAL 63 - QD2 LEU 108 far 0 71 0 - 8.4-10.4 HB ILE 56 - QD2 LEU 108 far 0 99 0 - 8.8-11.8 Violated in 2 structures by 0.01 A. Peak 10171 from aliabs.peaks (0.58, 0.76, 26.39 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.94: QG1 VAL 71 + QD1 LEU 72 OK 94 94 100 100 2.6-4.5 8425/9910=62...(29) QD1 LEU 66 - QD1 LEU 108 far 0 87 0 - 6.2-7.8 QD1 LEU 132 - QD1 LEU 108 far 0 87 0 - 8.0-9.3 QD1 LEU 66 - QD1 LEU 72 far 0 83 0 - 8.2-10.1 QG1 VAL 71 - QD1 LEU 108 far 0 97 0 - 8.3-9.9 QG2 ILE 58 - QD1 LEU 108 far 0 92 0 - 8.5-10.2 Violated in 1 structures by 0.04 A. Peak 10172 from aliabs.peaks (1.29, 0.76, 26.39 ppm; 3.24 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 104 + QD1 LEU 108 OK 99 99 100 100 2.3-3.5 9196=99, 9222/9221=45...(21) HB3 LEU 97 - QD1 LEU 108 poor 18 71 25 - 3.8-6.6 HG LEU 87 - QD1 LEU 72 far 0 72 0 - 5.5-9.3 QG2 THR 99 - QD1 LEU 108 far 0 81 0 - 6.0-10.3 HB3 LEU 97 - QD1 LEU 72 far 0 67 0 - 6.1-10.7 HG LEU 87 - QD1 LEU 108 far 0 76 0 - 6.6-9.4 QB ALA 104 - QD1 LEU 72 far 0 97 0 - 7.7-10.6 QG2 THR 102 - QD1 LEU 108 far 0 83 0 - 7.7-9.0 HG LEU 79 - QD1 LEU 108 far 0 83 0 - 8.3-10.5 QG2 THR 99 - QD1 LEU 72 far 0 77 0 - 8.6-13.3 Violated in 1 structures by 0.01 A. Peak 10173 from aliabs.peaks (1.41, 0.76, 26.39 ppm; 3.95 A): 1 out of 10 assignments used, quality = 0.68: HG12 ILE 91 + QD1 LEU 108 OK 68 68 100 99 3.7-4.7 3.0/9944=59, 4.4/9913=40...(23) HB2 ARG 109 - QD1 LEU 108 poor 15 73 20 - 4.6-7.1 HG12 ILE 91 - QD1 LEU 72 far 0 65 0 - 4.9-6.3 HB VAL 82 - QD1 LEU 108 far 0 78 0 - 6.1-8.0 HG3 LYS 93 - QD1 LEU 72 far 0 98 0 - 6.4-7.9 HB VAL 82 - QD1 LEU 72 far 0 75 0 - 8.0-8.8 HG3 LYS 93 - QD1 LEU 108 far 0 100 0 - 8.5-9.4 HG2 LYS 86 - QD1 LEU 108 far 0 76 0 - 8.5-11.4 HG LEU 116 - QD1 LEU 108 far 0 97 0 - 8.8-10.8 HD2 LYS 114 - QD1 LEU 108 far 0 97 0 - 9.8-12.3 Violated in 14 structures by 0.25 A. Peak 10174 from aliabs.peaks (0.61, 0.76, 23.80 ppm; 3.38 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 79 - QG2 VAL 73 far 2 46 5 - 4.1-5.2 QD1 LEU 66 - QD2 LEU 108 far 0 99 0 - 4.7-5.9 QD1 LEU 66 - QG2 VAL 73 far 0 77 0 - 5.7-6.7 QD1 LEU 132 - QG2 VAL 73 far 0 77 0 - 5.8-7.0 QG1 VAL 71 - QG2 VAL 73 far 0 67 0 - 5.9-6.3 QD2 LEU 79 - QD2 LEU 108 far 0 65 0 - 7.1-8.5 QG1 VAL 71 - QD2 LEU 108 far 0 90 0 - 8.2-9.3 QD1 LEU 132 - QD2 LEU 108 far 0 99 0 - 8.5-9.8 Violated in 20 structures by 0.75 A. Peak 10175 from aliabs.peaks (1.04, 0.76, 23.80 ppm; 3.01 A): 3 out of 14 assignments used, quality = 0.88: QD2 LEU 69 + QD2 LEU 108 OK 69 76 100 91 1.9-2.7 8477=35, 2.1/8473=30...(23) HG13 ILE 91 + QG2 VAL 73 OK 52 58 90 99 2.4-4.5 2.1/8593=50, 3.2/8970=29...(28) QD2 LEU 69 + QG2 VAL 73 OK 23 54 45 96 3.5-4.1 2.1/8595=56, 2.1/8597=35...(19) HG13 ILE 91 - QD2 LEU 108 far 0 81 0 - 4.2-7.2 HB2 LEU 116 - QG2 VAL 73 far 0 73 0 - 4.6-6.8 QD2 LEU 116 - QG2 VAL 73 far 0 76 0 - 5.6-6.5 HB2 LEU 116 - QD2 LEU 108 far 0 96 0 - 6.8-10.2 QD2 LEU 116 - QD2 LEU 108 far 0 98 0 - 6.9-8.4 QG2 THR 110 - QD2 LEU 108 far 0 100 0 - 7.0-8.1 QG2 THR 110 - QG2 VAL 73 far 0 80 0 - 8.1-9.3 HG3 LYS 114 - QD2 LEU 108 far 0 97 0 - 8.7-11.4 QG2 VAL 53 - QD2 LEU 108 far 0 92 0 - 9.5-11.1 HG3 LYS 114 - QG2 VAL 73 far 0 74 0 - 9.8-11.9 QG2 VAL 53 - QG2 VAL 73 far 0 69 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 10176 from aliabs.peaks (1.01, 3.61, 60.23 ppm; 5.44 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 69 + HA ARG 109 OK 96 99 100 97 4.6-5.9 10224/4.9=62...(7) HG12 ILE 136 + HA ARG 109 OK 60 96 70 90 5.0-7.2 ~10338=58, 10747/5.2=41...(5) QD1 LEU 116 - HA ARG 109 far 15 99 15 - 5.8-7.8 QD2 LEU 116 - HA ARG 109 far 0 83 0 - 8.2-10.1 Violated in 2 structures by 0.01 A. Peak 10177 from aliabs.peaks (3.73, 1.04, 21.00 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.20: HA THR 107 + QG2 THR 110 OK 20 89 25 91 4.4-5.3 3593/2.1=51, 9241=50...(6) HA LEU 108 - QG2 THR 110 far 0 99 0 - 5.7-6.8 QA GLY 2 - QG2 THR 110 far 0 83 0 - 6.6-37.0 HA ILE 136 - QG2 THR 110 far 0 81 0 - 7.2-8.8 QA GLY 2 - QG2 VAL 53 far 0 54 0 - 9.2-33.9 HA LEU 108 - QG2 VAL 53 far 0 71 0 - 9.7-11.1 Violated in 20 structures by 1.27 A. Peak 10178 from aliabs.peaks (7.33, 4.66, 57.53 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.83: QD TYR 115 + HA GLN 111 OK 83 89 95 99 3.1-5.9 2.2/10179=60...(10) QD PHE 43 - HA GLN 111 far 0 85 0 - 8.2-10.7 Violated in 13 structures by 0.50 A. Peak 10179 from aliabs.peaks (7.18, 4.66, 57.53 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HA GLN 111 OK 100 100 100 100 2.5-5.6 2.2/10178=86, 9343=77...(15) Violated in 1 structures by 0.03 A. Peak 10180 from aliabs.peaks (1.04, 4.66, 57.53 ppm; 4.43 A): 3 out of 6 assignments used, quality = 1.00: QG2 THR 110 + HA GLN 111 OK 100 100 100 100 2.9-4.5 3603/2.9=75, 9293=74...(24) HG3 LYS 114 + HA GLN 111 OK 98 98 100 100 3.0-5.3 2.9/3753=68, 2.9/3741=68...(14) QD2 LEU 69 + HA GLN 111 OK 22 71 45 69 4.6-5.9 8478/10181=32...(7) QG2 VAL 53 - HA GLN 111 far 0 89 0 - 5.7-7.4 QD2 LEU 116 - HA GLN 111 far 0 97 0 - 6.4-8.2 HB2 LEU 116 - HA GLN 111 far 0 97 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 10181 from aliabs.peaks (0.65, 4.66, 57.53 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 64 + HA GLN 111 OK 100 100 100 100 3.9-5.3 11244=95, 11014/2.9=71...(19) QD2 LEU 79 - HA GLN 111 far 0 96 0 - 6.7-8.8 QD1 ILE 56 - HA GLN 111 far 0 100 0 - 6.9-9.8 HB3 LEU 116 - HA GLN 111 far 0 73 0 - 7.8-9.3 Violated in 3 structures by 0.04 A. Peak 10183 from aliabs.peaks (0.79, 3.41, 38.88 ppm; 5.24 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HB3 TYR 112 OK 99 99 100 100 2.4-4.6 8719/2.7=94, 2.1/8727=82...(19) QG2 VAL 73 + HB3 TYR 112 OK 85 85 100 100 3.3-5.2 8553/2.7=75, ~8551=67...(13) QD1 LEU 108 - HB3 TYR 112 poor 19 65 70 42 5.3-7.8 ~9302=12, ~8553=10...(7) QD1 ILE 136 - HB3 TYR 112 far 5 90 5 - 6.1-8.8 QD2 LEU 95 - HB3 TYR 112 far 0 100 0 - 6.7-10.0 QG2 THR 74 - HB3 TYR 112 far 0 99 0 - 7.3-8.3 QD2 LEU 126 - HB3 TYR 112 far 0 92 0 - 8.4-12.7 QD2 LEU 72 - HB3 TYR 112 far 0 100 0 - 8.5-11.2 QG1 VAL 80 - HB3 TYR 112 far 0 92 0 - 9.0-11.0 QD1 LEU 72 - HB3 TYR 112 far 0 78 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 10184 from aliabs.peaks (8.40, 3.93, 62.06 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.76: H LEU 116 + HA TYR 112 OK 76 76 100 100 2.9-4.3 4.6/10223=62, 9381=62...(15) H TYR 117 - HA TYR 112 far 5 100 5 - 5.6-7.1 Violated in 0 structures by 0.00 A. Peak 10185 from aliabs.peaks (7.16, 4.00, 60.14 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.73: QD TYR 117 + HA MET 113 OK 73 73 100 99 2.7-4.2 2.7/10257=62...(12) QE TYR 115 - HA MET 113 far 0 95 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 10186 from aliabs.peaks (8.42, 4.00, 60.14 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.80: H TYR 117 + HA MET 113 OK 80 81 100 99 3.7-5.1 9387=68, 3.9/10257=61...(7) Violated in 1 structures by 0.00 A. Peak 10187 from aliabs.peaks (6.95, 2.00, 15.64 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.65: QD TYR 112 + QE MET 113 OK 65 71 100 92 3.0-5.3 4.9/3722=60...(8) Violated in 13 structures by 0.17 A. Peak 10188 from aliabs.peaks (6.84, 2.00, 15.64 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.69: HZ2 TRP 88 + QE MET 113 OK 69 100 70 99 3.7-6.3 10039/11045=70...(11) Violated in 13 structures by 0.53 A. Peak 10189 from aliabs.peaks (6.56, 2.00, 15.64 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.54: QE TYR 117 + QE MET 113 OK 54 100 55 98 2.4-6.0 9571/9330=75...(6) Violated in 16 structures by 0.80 A. Peak 10190 from aliabs.peaks (8.42, 2.00, 15.64 ppm; 5.09 A): 0 out of 1 assignment used, quality = 0.00: H TYR 117 - QE MET 113 far 0 73 0 - 6.6-8.1 Violated in 20 structures by 2.29 A. Peak 10191 from aliabs.peaks (0.76, 2.75, 32.75 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.96: QD1 ILE 136 + HG3 MET 113 OK 95 95 100 100 3.2-5.6 9331/3.3=99...(19) QG2 VAL 73 + HG3 MET 113 OK 23 97 85 28 5.9-9.3 9318/3.7=22, 10192/1.8=5 QD1 LEU 108 - HG3 MET 113 far 0 100 0 - 8.1-11.1 QD2 LEU 108 - HG3 MET 113 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 10192 from aliabs.peaks (0.78, 2.25, 32.75 ppm; 5.62 A): 2 out of 8 assignments used, quality = 1.00: QD1 ILE 136 + HG2 MET 113 OK 100 100 100 100 4.3-5.7 10341/3.3=99...(15) QD1 LEU 79 + HG2 MET 113 OK 83 83 100 100 2.1-6.1 2.1/9326=100...(27) QG2 VAL 73 - HG2 MET 113 poor 12 99 45 26 5.6-9.5 9318/3.7=17, 10191/1.8=9 QD2 LEU 126 - HG2 MET 113 far 0 63 0 - 7.6-14.4 QD2 LEU 108 - HG2 MET 113 far 0 83 0 - 7.6-11.4 QG1 VAL 80 - HG2 MET 113 far 0 63 0 - 7.7-10.1 QD1 LEU 108 - HG2 MET 113 far 0 93 0 - 7.9-11.9 QG2 THR 74 - HG2 MET 113 far 0 81 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 10193 from aliabs.peaks (3.84, 2.75, 32.75 ppm; 6.51 A): 3 out of 4 assignments used, quality = 0.92: HA GLN 133 + HG3 MET 113 OK 68 100 70 97 5.9-8.6 9572/9328=78...(6) HA THR 110 + HG3 MET 113 OK 63 63 100 100 2.2-5.8 9337/3727=87, ~9333=72...(19) HD2 PRO 118 + HG3 MET 113 OK 31 97 55 59 6.1-8.3 4.6/11596=58 HB2 SER 127 - HG3 MET 113 far 0 100 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 10196 from aliabs.peaks (3.82, 2.25, 32.75 ppm; 6.13 A): 1 out of 4 assignments used, quality = 0.99: HA THR 110 + HG2 MET 113 OK 99 99 100 100 3.4-6.3 9337/3.3=99, 3591/3.0=98...(17) HA GLN 133 - HG2 MET 113 far 8 85 10 - 6.6-8.2 HB2 SER 127 - HG2 MET 113 far 0 81 0 - 8.8-12.2 HA LEU 66 - HG2 MET 113 far 0 92 0 - 9.9-13.1 Violated in 1 structures by 0.01 A. Peak 10197 from aliabs.peaks (7.34, 4.00, 58.65 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.28: H GLY 77 + HA GLU 75 OK 28 28 100 99 3.8-4.3 6820/3.6=79, 8683=64...(6) QD PHE 43 - HA LYS 114 far 0 100 0 - 8.6-10.1 H GLU 81 - HA GLU 75 far 0 31 0 - 9.7-10.4 H GLY 77 - HA LEU 69 far 0 54 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 10198 from aliabs.peaks (7.18, 4.00, 58.65 ppm; 5.67 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HA LYS 114 OK 100 100 100 100 4.5-5.0 7432/3.6=84...(18) QE TYR 115 - HA LEU 69 far 0 68 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10199 from aliabs.peaks (7.32, 1.65, 33.25 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 115 + HB2 LYS 114 OK 96 96 100 100 2.3-4.4 10260/1.8=77...(29) QD PHE 43 - HB2 LYS 114 far 0 73 0 - 7.1-9.8 Violated in 0 structures by 0.00 A. Peak 10200 from aliabs.peaks (7.17, 1.65, 33.25 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + HB2 LYS 114 OK 99 99 100 100 2.1-4.4 2.2/10258=93...(31) Violated in 0 structures by 0.00 A. Peak 10201 from aliabs.peaks (7.30, 1.45, 33.25 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 1.8-3.7 10258/1.8=77...(31) QE PHE 106 - HB3 LYS 114 far 0 83 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 10202 from aliabs.peaks (7.18, 1.45, 33.25 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.0-4.0 2.2/10260=86...(28) Violated in 0 structures by 0.00 A. Peak 10203 from aliabs.peaks (7.31, 1.05, 24.49 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HG3 LYS 114 OK 100 100 100 100 3.4-5.1 10260/2.9=71...(36) QE PHE 106 - HG3 LYS 114 far 0 68 0 - 7.7-11.8 Violated in 9 structures by 0.16 A. Peak 10204 from aliabs.peaks (7.14, 1.05, 24.49 ppm; 5.31 A): 0 out of 3 assignments used, quality = 0.00: QD TYR 117 - HG3 LYS 114 far 15 100 15 - 5.0-8.6 HZ PHE 106 - HG3 LYS 114 far 0 93 0 - 8.3-14.0 QD PHE 106 - HG3 LYS 114 far 0 89 0 - 8.3-11.9 Violated in 18 structures by 1.51 A. Peak 10205 from aliabs.peaks (4.66, 1.42, 29.04 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 111 + HD2 LYS 114 OK 100 100 100 100 2.8-5.4 9340/1.8=97...(17) Violated in 0 structures by 0.00 A. Peak 10206 from aliabs.peaks (7.16, 1.42, 29.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 115 + HD2 LYS 114 OK 92 92 100 100 2.8-4.4 9341/1.8=80, 8140/3.0=67...(24) QD TYR 117 - HD2 LYS 114 far 0 78 0 - 5.8-9.9 Violated in 1 structures by 0.00 A. Peak 10207 from aliabs.peaks (7.32, 1.42, 29.04 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.95: QD TYR 115 + HD2 LYS 114 OK 95 95 100 100 4.4-5.4 2.2/9342=88...(30) QD PHE 43 - HD2 LYS 114 far 0 76 0 - 9.1-11.6 Violated in 9 structures by 0.18 A. Peak 10208 from aliabs.peaks (7.17, 4.53, 60.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + HA TYR 115 OK 99 99 100 100 4.5-5.0 2.2/3835=95...(13) Violated in 3 structures by 0.01 A. Peak 10209 from aliabs.peaks (7.30, 2.82, 41.80 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HE3 LYS 114 OK 100 100 100 100 2.6-5.6 10272/1.8=87...(23) QE PHE 106 - HE3 LYS 114 far 0 83 0 - 7.3-12.3 Violated in 6 structures by 0.09 A. Peak 10210 from aliabs.peaks (2.27, 2.76, 41.80 ppm; 3.55 A): 5 out of 11 assignments used, quality = 1.00: HG3 GLU 90 + HE3 LYS 76 OK 91 99 100 92 2.0-4.0 10972/3.9=27, 10073=24...(17) HG3 GLU 90 + HE2 LYS 76 OK 83 95 95 92 1.9-5.1 10972/3.9=27, 10073=22...(17) HG2 GLU 90 + HE3 LYS 76 OK 73 98 85 88 2.4-5.0 10073=27, 3.0/11642=19...(16) HG2 GLU 90 + HE2 LYS 76 OK 66 94 80 88 2.0-5.9 10073=24, 10073/1.8=20...(16) HG3 GLU 75 + HE2 LYS 76 OK 23 65 45 77 2.1-5.5 ~8635=14, ~8635=13...(16) HB3 MET 113 - HE2 LYS 114 poor 20 99 20 - 2.9-8.6 HG2 MET 113 - HE2 LYS 114 far 5 95 5 - 4.2-9.8 HG3 GLU 75 - HE3 LYS 76 far 4 70 5 - 3.7-5.9 HG2 GLU 37 - HB2 ASP 41 far 0 54 0 - 5.2-8.8 HG3 GLU 81 - HE3 LYS 76 far 0 60 0 - 7.1-10.6 HG3 GLU 81 - HE2 LYS 76 far 0 55 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 10211 from aliabs.peaks (2.01, 2.76, 41.80 ppm; 3.49 A): 4 out of 15 assignments used, quality = 1.00: HB2 GLU 90 + HE3 LYS 76 OK 84 97 100 87 1.9-4.1 8898/8900=23...(15) HB3 GLU 90 + HE2 LYS 76 OK 80 97 100 82 2.2-3.7 11642/1.8=23, 11642=23...(13) HB2 GLU 90 + HE2 LYS 76 OK 79 93 100 86 1.9-3.7 1.8/11642=22...(15) HB3 GLU 90 + HE3 LYS 76 OK 62 100 75 83 2.3-4.8 11642/1.8=23, 11642=23...(13) QE MET 113 - HE2 LYS 114 poor 20 100 20 - 3.1-8.2 HB2 GLN 111 - HE2 LYS 114 far 9 95 10 - 4.3-9.0 HB3 GLU 37 - HB2 ASP 41 poor 8 79 35 27 4.0-6.1 ~2440=8, ~757=7, ~757=7...(5) HB3 GLU 75 - HE2 LYS 76 far 0 55 0 - 4.7-7.8 HB2 GLU 37 - HB2 ASP 41 far 0 75 0 - 5.3-7.5 HB3 GLU 75 - HE3 LYS 76 far 0 60 0 - 6.4-8.0 QE MET 59 - HE2 LYS 114 far 0 100 0 - 7.6-12.6 HG3 PRO 52 - HE2 LYS 114 far 0 99 0 - 8.4-13.8 HB3 LYS 34 - HB2 ASP 41 far 0 64 0 - 8.6-10.1 HG3 GLU 122 - HB2 ASP 41 far 0 92 0 - 8.8-13.3 HB ILE 56 - HE2 LYS 114 far 0 83 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 10212 from aliabs.peaks (2.42, 4.53, 60.60 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: QE MET 46 + HA TYR 115 OK 100 100 100 100 1.7-1.9 10488=99, 8170/3.7=49...(15) HG2 MET 46 - HA TYR 115 far 13 89 15 - 2.6-5.8 HB3 PRO 118 - HA TYR 115 far 0 100 0 - 7.1-9.0 HG2 GLN 47 - HA TYR 115 far 0 99 0 - 8.9-11.5 HG3 GLN 47 - HA TYR 115 far 0 99 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 10213 from aliabs.peaks (1.44, 4.53, 60.60 ppm; 6.01 A): 2 out of 4 assignments used, quality = 0.97: HB3 LYS 114 + HA TYR 115 OK 96 96 100 100 4.0-5.0 7421/3.0=96, ~7420=85...(14) HD2 LYS 114 + HA TYR 115 OK 26 87 30 99 6.0-7.5 10207/3.7=67, ~7422=63...(6) HB3 LEU 66 - HA TYR 115 far 7 71 10 - 6.7-8.8 HG2 LYS 48 - HA TYR 115 far 0 100 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 10214 from aliabs.peaks (1.03, 4.53, 60.60 ppm; 4.70 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 53 + HA TYR 115 OK 100 100 100 100 2.1-4.0 10699/10488=90...(12) QD2 LEU 116 + HA TYR 115 OK 100 100 100 100 4.0-5.5 9377/2.9=77...(28) HG3 LYS 114 + HA TYR 115 OK 25 71 35 99 5.0-6.5 ~7422=51, ~7421=44...(13) QD1 LEU 116 - HA TYR 115 far 4 76 5 - 5.5-6.4 HB2 LEU 116 - HA TYR 115 far 0 68 0 - 5.9-6.5 QD2 LEU 69 - HA TYR 115 far 0 98 0 - 7.1-8.4 QG2 THR 110 - HA TYR 115 far 0 92 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 10215 from aliabs.peaks (4.06, 2.95, 41.12 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.28: HA VAL 53 + HB2 TYR 115 OK 28 81 35 100 5.4-8.2 ~8236=60, ~9834=55...(17) Violated in 19 structures by 1.23 A. Peak 10216 from aliabs.peaks (1.44, 2.69, 41.12 ppm; 5.64 A): 2 out of 3 assignments used, quality = 0.96: HB3 LYS 114 + HB3 TYR 115 OK 90 90 100 100 4.3-5.8 7421/7430=86...(19) HB3 LEU 66 + HB3 TYR 115 OK 60 60 100 100 4.2-6.0 3.1/9858=89, ~9898=70...(25) HD2 LYS 114 - HB3 TYR 115 far 0 93 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 10217 from aliabs.peaks (1.00, 2.69, 41.12 ppm; 5.79 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 115 OK 100 100 100 100 3.5-5.5 2.1/9377=99...(24) QG2 VAL 53 + HB3 TYR 115 OK 73 73 100 100 2.0-4.7 ~9834=76, ~9361=66...(18) QD2 LEU 69 + HB3 TYR 115 OK 50 90 70 78 5.3-7.8 8478/9858=60...(5) HB2 LEU 39 - HB3 TYR 115 far 0 73 0 - 7.3-9.6 QD1 LEU 29 - HB3 TYR 115 far 0 68 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 10218 from aliabs.peaks (0.59, 2.69, 41.12 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 66 + HB3 TYR 115 OK 98 98 100 100 2.3-4.6 9858=97, 9898/1.8=93...(25) QD1 LEU 132 - HB3 TYR 115 far 0 98 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 10220 from aliabs.peaks (7.32, 1.01, 27.97 ppm; 5.14 A): 2 out of 5 assignments used, quality = 0.99: QD TYR 115 + QD1 LEU 116 OK 95 95 100 100 3.6-5.3 2.5/10684=80...(27) H PHE 67 + QD1 LEU 116 OK 90 90 100 100 4.3-5.4 3.6/9372=77...(20) QD PHE 43 - QD1 LEU 116 far 0 76 0 - 6.2-7.5 H ASP 30 - QD1 LEU 116 far 0 89 0 - 9.6-11.5 H GLU 81 - QD1 LEU 116 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 10221 from aliabs.peaks (8.65, 1.01, 27.97 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.93: H LEU 69 + QD1 LEU 116 OK 93 93 100 100 3.5-4.9 2036/10228=69...(17) H LEU 42 - QD1 LEU 116 far 0 98 0 - 7.9-8.6 Violated in 2 structures by 0.01 A. Peak 10222 from aliabs.peaks (6.83, 1.03, 24.44 ppm; 4.82 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 67 - QD2 LEU 116 poor 17 99 25 68 5.3-6.4 8524/10698=42...(7) HZ2 TRP 88 - QD2 LEU 116 far 0 99 0 - 9.1-10.5 Violated in 20 structures by 1.12 A. Peak 10223 from aliabs.peaks (3.93, 1.01, 27.97 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 112 + QD1 LEU 116 OK 100 100 100 100 2.0-3.4 9301=54, 2.9/10694=53...(23) HA3 GLY 94 - QD1 LEU 116 far 0 65 0 - 8.9-11.0 HA MET 46 - QD1 LEU 116 far 0 81 0 - 8.9-10.8 HA LEU 29 - QD1 LEU 116 far 0 92 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 10224 from aliabs.peaks (2.96, 1.01, 27.97 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.84: HB2 TYR 115 + QD1 LEU 116 OK 84 99 85 100 3.5-5.9 1.8/10684=81...(25) HB2 TYR 119 - QD1 LEU 116 poor 20 78 25 - 5.2-7.5 HB3 PHE 67 - QD1 LEU 116 far 0 99 0 - 5.9-7.0 HA VAL 71 - QD1 LEU 116 far 0 81 0 - 6.2-7.5 HB2 ASP 30 - QD1 LEU 116 far 0 95 0 - 9.7-12.1 Violated in 12 structures by 0.43 A. Peak 10225 from aliabs.peaks (2.95, 1.03, 24.44 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: HB2 TYR 115 + QD2 LEU 116 OK 100 100 100 100 2.5-4.6 1.8/9377=87...(27) HB2 TYR 119 + QD2 LEU 116 OK 88 98 90 100 3.8-5.8 1.8/11093=78...(12) HB3 PHE 67 - QD2 LEU 116 far 5 99 5 - 5.1-7.0 HB2 ASP 30 - QD2 LEU 116 far 0 68 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 10226 from aliabs.peaks (4.33, 1.03, 24.44 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.74: HA TYR 70 + QD2 LEU 116 OK 74 78 95 100 4.0-5.8 9371/2.1=86, 2.9/9403=71...(19) HA ILE 56 - QD2 LEU 116 far 0 85 0 - 6.7-9.4 HA PRO 118 - QD2 LEU 116 far 0 63 0 - 7.8-8.7 Violated in 9 structures by 0.15 A. Peak 10227 from aliabs.peaks (0.78, 1.01, 27.97 ppm; 3.64 A): 1 out of 11 assignments used, quality = 0.91: QG2 VAL 73 + QD1 LEU 116 OK 91 99 95 97 3.7-4.7 8595/10228=61...(15) QD1 LEU 79 - QD1 LEU 116 far 4 87 5 - 4.4-7.0 QD2 LEU 95 - QD1 LEU 116 far 0 90 0 - 4.8-6.7 QD2 LEU 108 - QD1 LEU 116 far 0 78 0 - 4.9-6.4 QG2 THR 74 - QD1 LEU 116 far 0 85 0 - 4.9-5.9 QD2 LEU 126 - QD1 LEU 116 far 0 68 0 - 6.2-10.1 QD2 LEU 72 - QD1 LEU 116 far 0 97 0 - 6.2-8.0 QD1 LEU 108 - QD1 LEU 116 far 0 90 0 - 6.4-7.6 QD1 LEU 72 - QD1 LEU 116 far 0 97 0 - 6.9-8.9 QD1 ILE 136 - QD1 LEU 116 far 0 100 0 - 8.0-10.0 QG1 VAL 80 - QD1 LEU 116 far 0 68 0 - 10.0-11.2 Violated in 20 structures by 0.50 A. Peak 10228 from aliabs.peaks (1.18, 1.01, 27.97 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.80: QD1 LEU 69 + QD1 LEU 116 OK 80 100 80 100 3.8-4.8 8595/10227=54...(43) QD1 LEU 26 - QD1 LEU 116 far 0 90 0 - 4.9-5.8 HB3 LEU 108 - QD1 LEU 116 far 0 97 0 - 5.6-7.8 HG12 ILE 56 - QD1 LEU 116 far 0 99 0 - 6.5-10.3 QG2 THR 92 - QD1 LEU 116 far 0 76 0 - 7.2-8.5 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 7.5-8.9 HG13 ILE 56 - QD1 LEU 116 far 0 85 0 - 7.8-10.6 HG2 LYS 76 - QD1 LEU 116 far 0 92 0 - 9.0-11.5 Violated in 20 structures by 0.68 A. Peak 10229 from aliabs.peaks (1.89, 1.01, 27.97 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.96: HB3 LEU 69 + QD1 LEU 116 OK 89 89 100 100 1.8-3.3 3.2/10228=61...(34) HG LEU 69 + QD1 LEU 116 OK 63 63 100 100 3.1-4.3 2.1/10228=77...(37) HB3 GLN 111 - QD1 LEU 116 far 5 97 5 - 4.3-6.6 QE MET 68 - QD1 LEU 116 far 0 65 0 - 6.4-7.6 HB2 MET 59 - QD1 LEU 116 far 0 73 0 - 8.0-10.6 HB3 LYS 76 - QD1 LEU 116 far 0 60 0 - 9.4-11.0 HB3 LEU 126 - QD1 LEU 116 far 0 65 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 10230 from aliabs.peaks (0.35, 1.03, 24.44 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 116 OK 100 100 100 100 1.7-1.8 9392=100, 2.1/9391=76...(23) HG2 LYS 123 - QD2 LEU 116 far 0 98 0 - 6.2-10.0 QD1 ILE 91 - QD2 LEU 116 far 0 99 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 10231 from aliabs.peaks (1.64, 1.03, 24.44 ppm; 4.29 A): 0 out of 9 assignments used, quality = 0.00: HB2 LYS 114 - QD2 LEU 116 far 0 99 0 - 5.3-7.9 HG2 ARG 124 - QD2 LEU 116 far 0 96 0 - 6.4-9.7 HB3 LEU 26 - QD2 LEU 116 far 0 100 0 - 6.6-8.2 HB VAL 71 - QD2 LEU 116 far 0 76 0 - 6.9-8.8 HB3 LEU 64 - QD2 LEU 116 far 0 93 0 - 7.3-9.1 HB2 MET 68 - QD2 LEU 116 far 0 60 0 - 7.5-9.0 HB2 PRO 57 - QD2 LEU 116 far 0 92 0 - 7.5-9.9 HB2 LEU 95 - QD2 LEU 116 far 0 76 0 - 8.7-11.0 HG3 ARG 49 - QD2 LEU 116 far 0 63 0 - 9.7-11.5 Violated in 20 structures by 1.18 A. Peak 10232 from aliabs.peaks (2.41, 1.03, 24.44 ppm; 4.93 A): 2 out of 9 assignments used, quality = 0.90: QE MET 46 + QD2 LEU 116 OK 87 97 90 100 4.0-6.2 10701/8143=75...(19) HG2 MET 46 + QD2 LEU 116 OK 25 97 30 87 4.7-8.2 10708/8143=54, ~10698=16...(15) HG2 MET 68 - QD2 LEU 116 far 0 83 0 - 7.5-9.0 HB3 PRO 118 - QD2 LEU 116 far 0 100 0 - 7.7-9.0 HB ILE 91 - QD2 LEU 116 far 0 100 0 - 9.0-10.7 HG2 MET 59 - QD2 LEU 116 far 0 95 0 - 9.5-13.0 HG3 GLN 25 - QD2 LEU 116 far 0 97 0 - 9.6-11.7 HG3 GLN 47 - QD2 LEU 116 far 0 93 0 - 9.7-12.4 HG2 GLN 47 - QD2 LEU 116 far 0 93 0 - 9.7-12.7 Violated in 6 structures by 0.16 A. Peak 10233 from aliabs.peaks (2.41, 1.40, 26.69 ppm; 5.88 A): 5 out of 9 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 96 97 100 100 4.5-6.3 10701/11029=77...(11) HB3 PRO 118 + HG2 ARG 49 OK 95 95 100 100 4.4-6.4 ~11511=70, ~10983=65...(26) QE MET 46 + HG2 ARG 49 OK 90 91 100 100 4.2-6.7 10491=87, 10693/3.0=78...(8) HG2 MET 46 + HG2 ARG 49 OK 90 91 100 99 4.1-6.5 3.3/10491=82...(7) HG3 GLN 47 + HG2 ARG 49 OK 23 87 55 49 6.0-7.3 8190/6476=39...(3) HG2 GLN 47 - HG2 ARG 49 poor 17 87 20 - 5.6-8.6 HG2 MET 46 - HG LEU 116 far 5 97 5 - 5.7-10.3 HB3 PRO 118 - HG LEU 116 far 0 100 0 - 9.5-10.4 HB ILE 91 - HG LEU 116 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 10235 from aliabs.peaks (7.12, 2.41, 30.04 ppm; 5.68 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 45 + HB3 PRO 118 OK 99 99 100 100 2.4-4.7 9427/4.3=79, 9426/1.8=68...(14) QD TYR 117 + HB3 PRO 118 OK 72 83 100 87 3.7-6.4 ~11703=58, 9425/2.3=36...(6) Violated in 0 structures by 0.00 A. Peak 10236 from aliabs.peaks (7.23, 3.10, 61.73 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 45 + HA TYR 119 OK 96 96 100 100 3.7-5.4 2.2/9428=91, 3.8/9429=70...(9) Violated in 1 structures by 0.00 A. Peak 10237 from aliabs.peaks (3.69, 4.19, 60.27 ppm; 5.53 A): 2 out of 4 assignments used, quality = 0.98: HA ILE 83 + HA TRP 88 OK 87 89 100 98 5.7-6.4 8824/8931=72...(10) HA ILE 91 + HA TRP 88 OK 81 81 100 100 5.0-5.3 2.9/7046=96, 3.0/2953=94...(14) HA THR 92 - HA TRP 88 poor 20 65 30 - 6.0-6.8 HA THR 107 - HA TRP 88 far 0 83 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 10239 from aliabs.peaks (0.93, 4.19, 60.27 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.94: QG2 ILE 91 + HA TRP 88 OK 87 87 100 100 3.9-4.3 2.1/2953=85, 8976=80...(24) HB2 LEU 108 + HA TRP 88 OK 57 100 60 95 4.9-6.3 3511/10168=62...(13) QD2 LEU 29 - HA PHE 38 far 0 39 0 - 8.3-11.9 QG1 VAL 53 - HA PHE 38 far 0 37 0 - 9.7-13.0 HB2 LEU 64 - HA TRP 88 far 0 98 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 10240 from aliabs.peaks (4.30, 2.87, 26.59 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 118 + HB2 CYS 121 OK 98 100 100 98 3.2-5.6 9416=80, 10241/1.8=65...(4) HA3 GLY 78 - HB2 CYS 121 far 0 89 0 - 7.1-11.2 Violated in 6 structures by 0.07 A. Peak 10241 from aliabs.peaks (4.30, 2.71, 26.59 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 118 + HB3 CYS 121 OK 99 99 100 100 2.4-6.4 10315/1.8=95...(3) HA3 GLY 78 - HB3 CYS 121 far 0 76 0 - 7.8-11.7 Violated in 5 structures by 0.09 A. Peak 10243 from aliabs.peaks (7.02, 1.53, 29.51 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.87: HZ PHE 45 + HB2 GLU 122 OK 87 92 95 100 2.7-6.7 2.2/9446=95...(19) Violated in 3 structures by 0.06 A. Peak 10244 from aliabs.peaks (7.02, 2.09, 34.87 ppm; 5.89 A): 1 out of 1 assignment used, quality = 0.92: HZ PHE 45 + HG2 GLU 122 OK 92 92 100 100 2.0-4.6 2.2/9444=93...(17) Violated in 0 structures by 0.00 A. Peak 10245 from aliabs.peaks (7.01, 2.01, 34.87 ppm; 6.65 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 45 + HG3 GLU 122 OK 100 100 100 100 1.9-5.7 2.2/9445=100...(19) Violated in 0 structures by 0.00 A. Peak 10246 from aliabs.peaks (7.00, 1.95, 29.51 ppm; 5.63 A): 1 out of 2 assignments used, quality = 0.99: HZ PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.1-6.0 2.2/10321=96, ~9446=76...(19) QD PHE 38 - HB3 GLU 122 far 0 73 0 - 7.8-9.7 Violated in 1 structures by 0.02 A. Peak 10247 from aliabs.peaks (7.11, 1.95, 29.51 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.4-4.6 9446/1.8=77...(20) QD TYR 70 - HB3 GLU 122 far 0 65 0 - 7.4-9.9 Violated in 1 structures by 0.00 A. Peak 10248 from aliabs.peaks (4.53, 1.51, 31.59 ppm; 5.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 10249 from aliabs.peaks (0.11, 0.65, 24.26 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.92: QG1 VAL 73 + QD1 LEU 126 OK 92 98 95 99 3.4-5.1 8604/9493=44, 8587=44...(14) Violated in 9 structures by 0.18 A. Peak 10250 from aliabs.peaks (0.45, 0.65, 24.26 ppm; 4.18 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 82 - QD1 LEU 126 far 0 95 0 - 5.2-6.4 Violated in 20 structures by 1.48 A. Peak 10251 from aliabs.peaks (2.01, 4.15, 56.34 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.87: HB3 ARG 124 + HA LEU 126 OK 87 93 95 99 4.4-6.2 11081/4270=59...(10) Violated in 10 structures by 0.22 A. Peak 10252 from aliabs.peaks (2.27, 4.15, 56.34 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.65: HG3 GLU 120 + HA LEU 126 OK 55 92 65 92 5.2-8.6 9494/4271=41...(13) HG2 GLU 120 + HA LEU 126 OK 22 98 25 90 5.2-8.5 9494/4271=36...(12) HG3 GLU 81 - HA LEU 126 far 4 85 5 - 6.1-10.5 HG2 GLU 131 - HA LEU 126 far 0 100 0 - 8.9-12.2 Violated in 15 structures by 0.61 A. Peak 10253 from aliabs.peaks (4.28, 0.65, 24.26 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 78 + QD1 LEU 126 OK 99 100 100 99 1.9-3.8 1.8/10256=67, 8711=55...(17) HA PRO 118 - QD1 LEU 126 far 0 85 0 - 7.8-10.3 Violated in 2 structures by 0.02 A. Peak 10254 from aliabs.peaks (3.32, 0.65, 24.26 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.84: HD2 ARG 124 + QD1 LEU 126 OK 84 99 85 100 2.0-5.6 1.8/10255=72...(26) HD3 ARG 109 - QD1 LEU 126 far 0 100 0 - 10.0-13.8 Violated in 10 structures by 0.37 A. Peak 10255 from aliabs.peaks (3.22, 0.65, 24.26 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 124 + QD1 LEU 126 OK 100 100 100 100 2.0-5.1 9480=88, 1.8/10254=81...(24) HA VAL 73 - QD1 LEU 126 far 0 87 0 - 5.7-7.2 HB3 TYR 117 - QD1 LEU 126 far 0 100 0 - 8.5-11.4 Violated in 4 structures by 0.08 A. Peak 10256 from aliabs.peaks (3.09, 0.65, 24.26 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 78 + QD1 LEU 126 OK 99 99 100 100 1.9-3.8 1.8/10253=77, 8704=63...(19) HA TYR 119 - QD1 LEU 126 far 0 85 0 - 7.3-9.5 HD2 ARG 109 - QD1 LEU 126 far 0 65 0 - 10.0-14.1 Violated in 3 structures by 0.02 A. Peak 10257 from aliabs.peaks (1.68, 0.65, 24.26 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.71: HG2 ARG 124 + QD1 LEU 126 OK 71 71 100 100 2.2-3.3 1.8/11072=66...(40) HB VAL 71 - QD1 LEU 126 far 0 93 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 10258 from aliabs.peaks (3.53, 0.65, 24.26 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.87: HA2 GLY 77 + QD1 LEU 126 OK 87 99 90 97 3.4-5.7 3.6/9497=65, 3.0/8673=60...(9) Violated in 11 structures by 0.28 A. Peak 10259 from aliabs.peaks (4.62, 0.65, 24.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.72: HA ARG 124 + QD1 LEU 126 OK 72 96 75 100 3.8-5.9 10673/2.1=77...(27) HA PRO 129 - QD1 LEU 126 far 0 92 0 - 8.1-10.6 Violated in 12 structures by 0.41 A. Peak 10260 from aliabs.peaks (8.33, 0.79, 22.25 ppm; 4.06 A): 4 out of 10 assignments used, quality = 1.00: H VAL 71 + QD2 LEU 72 OK 91 96 95 100 3.9-5.6 2092/8516=71...(23) H GLY 78 + QG2 THR 74 OK 91 91 100 100 3.9-4.6 8700=75, 8692/3.2=69...(18) H VAL 71 + QG2 THR 74 OK 85 86 100 98 4.6-4.8 3.6/8480=46, 2.9/8496=37...(18) H GLY 78 + QD2 LEU 126 OK 22 63 35 100 2.9-6.4 8701/2.1=75, 8698/2.1=42...(24) H VAL 71 - QD2 LEU 95 far 3 51 5 - 5.0-6.8 H GLY 78 - QD1 LEU 79 far 0 72 0 - 6.2-7.2 H GLY 78 - QG1 VAL 80 far 0 45 0 - 7.2-7.7 H VAL 71 - QD1 LEU 79 far 0 68 0 - 7.7-10.6 H VAL 71 - QD2 LEU 126 far 0 59 0 - 7.7-10.5 H GLY 78 - QD2 LEU 72 far 0 99 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10261 from aliabs.peaks (1.84, 3.84, 64.70 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 80 + HB2 SER 127 OK 99 99 100 100 2.1-4.4 2.1/8747=96...(16) HB3 LEU 126 + HB2 SER 127 OK 39 73 80 66 3.7-6.3 7585/4.0=40...(4) HB2 ARG 124 - HB2 SER 127 far 0 71 0 - 7.1-10.3 HB3 LYS 76 - HB2 SER 127 far 0 78 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 10262 from aliabs.peaks (1.84, 4.00, 64.70 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.96: HB VAL 80 + HB3 SER 127 OK 92 92 100 100 2.1-4.8 2.1/9521=95...(13) HB3 LEU 126 + HB3 SER 127 OK 53 89 80 75 3.4-6.4 7585/4.0=53...(4) HB3 LYS 76 - HB3 SER 127 far 0 92 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 10263 from aliabs.peaks (2.16, 5.28, 50.43 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.89: HG2 PRO 129 + HA ASN 128 OK 89 89 100 100 4.4-4.6 2.3/4347=97, 2.3/4349=96...(35) HB2 GLN 133 - HA ASN 128 far 0 90 0 - 9.1-10.1 HB3 GLN 133 - HA ASN 128 far 0 92 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 10264 from aliabs.peaks (2.08, 2.80, 39.64 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.99: HB2 GLU 131 + HB2 ASN 128 OK 90 100 90 100 3.8-6.7 9515/1.8=87...(29) HB2 PRO 129 + HB2 ASN 128 OK 90 100 90 100 5.6-6.4 3.0/9526=86...(39) Violated in 4 structures by 0.06 A. Peak 10265 from aliabs.peaks (0.81, 3.84, 64.70 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB2 SER 127 OK 100 100 100 100 2.6-5.2 2.1/8747=89...(18) QD2 LEU 126 - HB2 SER 127 poor 20 100 20 - 3.2-7.3 QD1 LEU 79 - HB2 SER 127 far 0 97 0 - 5.3-8.7 QG2 THR 74 - HB2 SER 127 far 0 97 0 - 5.7-9.2 Violated in 2 structures by 0.05 A. Peak 10266 from aliabs.peaks (0.81, 4.00, 64.70 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 80 + HB3 SER 127 OK 95 100 95 100 2.9-5.7 2.1/9951=83...(16) QD2 LEU 126 - HB3 SER 127 far 15 100 15 - 3.6-7.1 QD1 LEU 79 - HB3 SER 127 far 0 99 0 - 5.3-8.8 QG2 THR 74 - HB3 SER 127 far 0 99 0 - 5.5-8.7 Violated in 3 structures by 0.08 A. Peak 10267 from aliabs.peaks (1.95, 4.63, 65.40 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.95: HB3 LEU 132 + HA PRO 129 OK 95 96 100 100 2.5-3.0 1.8/10269=66, 9584=64...(10) HB2 PRO 118 - HA PRO 129 far 0 83 0 - 7.2-10.1 HB ILE 136 - HA PRO 129 far 0 92 0 - 9.3-10.1 HB3 GLU 122 - HA PRO 129 far 0 100 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 10268 from aliabs.peaks (1.38, 4.63, 65.40 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 132 + HA PRO 129 OK 100 100 100 100 4.3-5.1 2.1/9591=91...(9) Violated in 11 structures by 0.10 A. Peak 10269 from aliabs.peaks (1.27, 4.63, 65.40 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + HA PRO 129 OK 100 100 100 100 3.4-4.0 1.8/10267=87, 9585=77...(11) Violated in 0 structures by 0.00 A. Peak 10270 from aliabs.peaks (0.40, 4.63, 65.40 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 132 + HA PRO 129 OK 100 100 100 100 2.5-3.3 9591=99, 7669/10403=55...(12) Violated in 0 structures by 0.00 A. Peak 10271 from aliabs.peaks (0.58, 4.63, 65.40 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 132 + HA PRO 129 OK 85 85 100 100 4.8-5.4 2.1/10270=97...(12) Violated in 3 structures by 0.01 A. Peak 10272 from aliabs.peaks (2.19, 3.00, 39.64 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.92: HG2 PRO 129 + HB3 ASN 128 OK 92 92 100 100 4.5-5.4 2.3/9525=88...(38) Violated in 4 structures by 0.05 A. Peak 10273 from aliabs.peaks (0.42, 2.60, 31.98 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 132 + HB3 PRO 129 OK 99 99 100 100 3.8-4.6 9591/2.3=96...(12) Violated in 0 structures by 0.00 A. Peak 10274 from aliabs.peaks (2.81, 3.92, 50.80 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASN 128 + HD2 PRO 129 OK 99 99 100 100 2.7-4.4 1.8/10275=79...(50) HB2 ASN 130 - HD2 PRO 129 far 5 96 5 - 4.3-7.1 Violated in 7 structures by 0.03 A. Peak 10275 from aliabs.peaks (2.99, 3.92, 50.80 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.97: HB3 ASN 128 + HD2 PRO 129 OK 97 97 100 100 1.9-4.1 1.8/10274=74...(45) Violated in 1 structures by 0.00 A. Peak 10276 from aliabs.peaks (6.57, 4.63, 65.40 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 117 + HA PRO 129 OK 93 95 100 98 1.9-4.1 9409=48, 9571/9591=44...(11) Violated in 4 structures by 0.04 A. Peak 10277 from aliabs.peaks (7.17, 4.63, 65.40 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 10278 from aliabs.peaks (6.59, 3.95, 50.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.61: QE TYR 117 + HD3 PRO 129 OK 61 68 90 100 4.5-7.8 10276/3.6=88...(7) Violated in 5 structures by 0.15 A. Peak 10281 from aliabs.peaks (7.17, 2.09, 31.98 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.94: QD TYR 117 + HB2 PRO 129 OK 65 65 100 100 4.2-7.1 ~10276=95, ~9530=92...(13) QD TYR 27 + HB3 LYS 36 OK 61 61 100 100 2.0-4.5 ~9779=83, ~10813=80...(42) H LYS 36 + HB3 LYS 36 OK 56 56 100 100 2.6-3.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 10282 from aliabs.peaks (2.81, 2.17, 27.79 ppm; 5.74 A): 1 out of 5 assignments used, quality = 0.99: HB2 ASN 128 + HG2 PRO 129 OK 99 99 100 100 4.6-5.8 10274/2.3=98...(41) HB2 ASN 130 - HG2 PRO 129 far 14 95 15 - 5.8-7.1 HB3 ASN 139 - HB3 LYS 86 poor 14 55 25 - 4.8-9.2 HB2 ASN 139 - HB3 LYS 86 far 6 43 15 - 5.9-9.9 HB3 ASN 84 - HB3 LYS 86 far 0 45 0 - 7.8-8.6 Violated in 1 structures by 0.00 A. Peak 10283 from aliabs.peaks (2.81, 2.09, 31.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.35: HB2 ASP 40 + HB3 LYS 36 OK 35 68 85 61 5.1-5.8 10817/4.5=25, ~6272=13...(9) HB2 ASN 130 - HB2 PRO 129 far 15 97 15 - 5.4-6.3 HB2 ASN 128 - HB2 PRO 129 far 0 98 0 - 5.6-6.4 HB3 ASP 41 - HB3 LYS 36 far 0 68 0 - 9.2-10.6 Violated in 20 structures by 0.76 A. Peak 10284 from aliabs.peaks (2.97, 2.09, 31.98 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.94: HB3 TYR 27 + HB3 LYS 36 OK 77 77 100 100 3.5-6.5 11208/3.0=98, ~10970=88...(22) HB3 ASN 128 + HB2 PRO 129 OK 73 73 100 100 5.4-5.9 9527/2.3=99, 9525/3.0=99...(39) HB3 PHE 67 - HB3 LYS 36 far 0 58 0 - 8.0-9.5 HB2 ASP 30 - HB3 LYS 36 far 0 78 0 - 8.2-11.0 HB2 HIS 14 - HB3 LYS 36 far 0 78 0 - 9.8-28.4 Violated in 0 structures by 0.00 A. Peak 10285 from aliabs.peaks (2.42, 4.57, 55.90 ppm; 3.94 A): 0 out of 5 assignments used, quality = 0.00: HG2 MET 11 - HA HIS 10 far 0 73 0 - 4.9-7.0 HG2 GLN 133 - HA ASN 130 far 0 100 0 - 5.2-6.0 HG3 GLN 133 - HA ASN 130 far 0 99 0 - 6.2-6.8 HG3 GLN 47 - HA HIS 10 far 0 84 0 - 8.3-40.9 HG2 GLN 47 - HA HIS 10 far 0 84 0 - 9.4-40.0 Violated in 20 structures by 0.97 A. Peak 10286 from aliabs.peaks (7.76, 4.57, 55.90 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 10287 from aliabs.peaks (7.84, 4.57, 55.90 ppm; 5.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 10288 from aliabs.peaks (3.84, 2.46, 36.81 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.60: HB2 SER 127 + HG3 GLU 131 OK 60 100 60 100 3.7-9.0 7596/10396=73...(11) HA GLN 133 - HG3 GLU 131 far 0 100 0 - 7.5-9.7 Violated in 12 structures by 1.13 A. Peak 10289 from aliabs.peaks (4.62, 4.14, 58.26 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 129 + HA GLU 131 OK 94 95 100 100 6.9-7.1 10403/3.6=96...(4) Violated in 20 structures by 0.16 A. Peak 10290 from aliabs.peaks (0.80, 2.09, 30.00 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 80 + HB2 GLU 131 OK 100 100 100 100 1.9-3.6 2.1/8752=85, 9557/1.8=78...(24) QD1 LEU 79 - HB2 GLU 131 far 0 100 0 - 5.9-10.0 QD1 ILE 136 - HB2 GLU 131 far 0 63 0 - 6.4-7.2 QD2 LEU 126 - HB2 GLU 131 far 0 100 0 - 8.4-11.6 QD1 LEU 95 - HB3 LYS 61 far 0 63 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 10291 from aliabs.peaks (0.92, 2.09, 30.00 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.90: QG2 VAL 80 + HB2 GLU 131 OK 90 90 100 100 2.5-4.3 8752=83, 2.1/10404=77...(28) QD1 ILE 101 - HB3 LYS 61 far 0 58 0 - 6.1-9.1 QG1 VAL 63 - HB3 LYS 61 far 0 93 0 - 7.2-7.9 QD1 LEU 97 - HB3 LYS 61 far 0 60 0 - 7.8-10.6 QG2 ILE 136 - HB3 GLU 142 far 0 47 0 - 8.9-10.5 QD2 LEU 29 - HB3 LYS 61 far 0 97 0 - 9.5-15.0 QG2 ILE 136 - HB2 GLU 131 far 0 63 0 - 9.6-10.3 Violated in 4 structures by 0.02 A. Peak 10292 from aliabs.peaks (0.78, 4.08, 57.69 ppm; 4.10 A): 2 out of 9 assignments used, quality = 1.00: QD1 ILE 136 + HA LEU 132 OK 99 99 100 100 3.3-3.9 9667=88, 9685/4511=80...(13) QG1 VAL 80 + HA LEU 132 OK 76 76 100 100 2.1-3.0 2.1/8748=88...(22) QD1 LEU 79 - HA LEU 132 far 5 92 5 - 3.0-6.2 QD2 LEU 95 - HA LEU 26 far 0 49 0 - 6.3-8.6 QD2 LEU 126 - HA LEU 132 far 0 76 0 - 7.4-11.3 QG2 VAL 73 - HA LEU 132 far 0 97 0 - 8.9-9.6 QD2 LEU 72 - HA LEU 26 far 0 54 0 - 9.5-12.2 QG2 THR 74 - HA LEU 132 far 0 90 0 - 9.5-10.5 QD2 LEU 108 - HA LEU 26 far 0 33 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10293 from aliabs.peaks (3.99, 0.41, 25.33 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HA MET 113 + QD2 LEU 132 OK 100 100 100 100 3.7-4.7 3723/9330=91...(17) HB3 SER 127 - QD2 LEU 132 poor 20 100 20 - 4.4-7.7 HA LYS 114 - QD2 LEU 132 far 0 99 0 - 6.3-8.0 HA GLU 122 - QD2 LEU 132 far 0 87 0 - 9.5-10.9 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.5-10.2 Violated in 2 structures by 0.01 A. Peak 10294 from aliabs.peaks (6.56, 0.60, 23.67 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + QD1 LEU 132 OK 100 100 100 100 3.8-4.8 9571/2.1=97, 4733=97...(9) Violated in 0 structures by 0.00 A. Peak 10295 from aliabs.peaks (7.17, 0.60, 23.67 ppm; 5.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 10296 from aliabs.peaks (0.80, 1.26, 40.08 ppm; 5.08 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HB2 LEU 132 OK 100 100 100 100 2.1-5.8 ~8738=61, ~8738=60...(18) QG1 VAL 80 + HB2 LEU 132 OK 97 97 100 100 3.8-4.2 2.1/8754=99...(44) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 4.0-4.3 10467=72, 9685/3.2=70...(23) QD2 LEU 126 - HB2 LEU 132 far 5 97 5 - 6.0-10.6 QG2 VAL 73 - HB2 LEU 132 far 0 73 0 - 8.3-9.2 QG2 THR 74 - HB2 LEU 132 far 0 100 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 10297 from aliabs.peaks (0.78, 0.60, 23.67 ppm; 2.92 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 136 + QD1 LEU 132 OK 100 100 100 100 1.6-1.8 9685=98, 9686/2.1=57...(27) QD1 LEU 79 + QD1 LEU 132 OK 82 87 100 95 1.9-3.7 ~8738=26, ~8738=26...(26) QG1 VAL 80 + QD1 LEU 132 OK 41 68 60 100 3.5-4.4 2.1/9600=63...(32) QD2 LEU 126 - QD1 LEU 132 far 0 68 0 - 5.6-10.0 QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 5.8-7.0 QG2 THR 74 - QD1 LEU 132 far 0 85 0 - 7.2-8.4 QD1 LEU 108 - QD1 LEU 132 far 0 90 0 - 8.0-9.3 QD2 LEU 108 - QD1 LEU 132 far 0 78 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 10298 from aliabs.peaks (1.53, 0.60, 23.67 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + QD1 LEU 132 OK 100 100 100 100 2.5-3.3 9628=100, 10317/10004=62...(23) HB3 LEU 79 + QD1 LEU 132 OK 74 93 80 98 2.9-5.0 9599/2.1=47...(26) HG2 ARG 109 - QD1 LEU 132 poor 19 65 50 58 3.4-5.8 10022/10004=18...(8) HG3 LYS 85 - QD1 LEU 132 far 0 99 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10299 from aliabs.peaks (1.67, 0.60, 23.67 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 136 + QD1 LEU 132 OK 100 100 100 100 2.7-3.7 2.1/9685=94, 9684=91...(25) HG2 ARG 140 - QD1 LEU 132 far 0 92 0 - 7.1-9.0 HB2 LYS 114 - QD1 LEU 132 far 0 85 0 - 8.1-9.7 HG2 ARG 124 - QD1 LEU 132 far 0 92 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 10300 from aliabs.peaks (1.82, 0.60, 23.67 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.69: HB VAL 80 + QD1 LEU 132 OK 69 98 70 100 4.6-5.5 2.1/9600=96, 3.0/9983=57...(28) HD3 LYS 86 - QD1 LEU 132 far 0 85 0 - 8.8-11.4 HB2 ARG 124 - QD1 LEU 132 far 0 99 0 - 9.1-13.1 Violated in 20 structures by 0.77 A. Peak 10301 from aliabs.peaks (2.19, 0.41, 25.33 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 113 + QD2 LEU 132 OK 100 100 100 100 2.4-4.6 3724/9330=93...(18) HG2 PRO 129 - QD2 LEU 132 far 0 93 0 - 5.8-6.6 HB2 MET 46 - QD2 LEU 132 far 0 100 0 - 9.3-11.4 Violated in 13 structures by 0.17 A. Peak 10302 from aliabs.peaks (0.77, 1.38, 26.96 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 136 + HG LEU 132 OK 100 100 100 100 1.9-3.5 9688=97, 9685/2.1=91...(24) QD1 LEU 79 - HG LEU 132 far 3 63 5 - 3.7-6.4 QG2 VAL 73 - HG LEU 132 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 10303 from aliabs.peaks (1.88, 2.42, 33.16 ppm; 3.50 A): 3 out of 11 assignments used, quality = 0.99: HB3 LYS 48 + HG3 GLN 47 OK 95 98 100 97 2.7-4.3 11664/3.0=37...(20) HB3 LYS 48 + HG2 GLN 47 OK 56 98 60 95 2.7-5.6 11664/3.0=37...(19) HB2 LYS 48 + HG3 GLN 47 OK 32 95 35 96 4.2-5.9 2.9/10304=25...(19) HB2 LYS 48 - HG2 GLN 47 far 14 95 15 - 4.2-6.7 HB2 GLN 62 - HG3 GLN 25 far 2 41 5 - 4.0-11.6 HB3 GLU 28 - HG3 GLN 25 far 0 37 0 - 4.7-8.4 HB3 LYS 24 - HG3 GLN 25 far 0 40 0 - 6.7-8.7 HB3 ARG 140 - HG3 GLN 133 far 0 95 0 - 8.4-9.6 HB3 ARG 141 - HG3 GLN 133 far 0 98 0 - 9.6-12.3 HB3 LEU 69 - HG3 GLN 25 far 0 30 0 - 9.6-13.7 HB3 ARG 140 - HG2 GLN 133 far 0 94 0 - 9.7-10.9 Violated in 7 structures by 0.07 A. Peak 10304 from aliabs.peaks (1.62, 2.42, 33.16 ppm; 4.14 A): 2 out of 9 assignments used, quality = 0.94: HG3 LYS 48 + HG3 GLN 47 OK 83 99 85 99 2.8-5.7 1183/4.9=43...(19) HG3 LYS 48 + HG2 GLN 47 OK 63 99 65 99 3.8-6.1 1183/4.9=43, ~9673=35...(17) HB3 LEU 26 - HG3 GLN 25 far 3 26 10 - 2.9-7.8 HG3 ARG 49 - HG3 GLN 47 far 0 99 0 - 6.1-8.7 HG3 ARG 49 - HG2 GLN 47 far 0 99 0 - 6.4-8.7 HD2 LYS 24 - HG3 GLN 25 far 0 49 0 - 6.5-10.1 HB3 LEU 64 - HG3 GLN 25 far 0 49 0 - 6.9-9.0 HG2 ARG 141 - HG3 GLN 133 far 0 97 0 - 8.8-12.4 HB2 LEU 97 - HG3 GLN 25 far 0 48 0 - 8.9-15.6 Violated in 11 structures by 0.07 A. Peak 10305 from aliabs.peaks (1.47, 2.42, 33.16 ppm; 3.96 A): 2 out of 7 assignments used, quality = 0.51: HG2 LYS 48 + HG3 GLN 47 OK 31 57 55 98 4.3-6.5 1.8/10304=40...(19) QB ALA 134 + HG3 GLN 133 OK 28 95 30 100 4.4-5.4 9638/2.9=58, 2.1/9602=50...(23) HB3 LEU 29 - HG3 GLN 25 far 5 47 10 - 2.8-8.5 HG2 LYS 48 - HG2 GLN 47 far 3 57 5 - 4.8-7.1 QB ALA 134 - HG2 GLN 133 far 0 94 0 - 5.0-5.8 HG2 LYS 24 - HG3 GLN 25 far 0 29 0 - 6.3-9.7 HB3 LEU 66 - HG3 GLN 25 far 0 53 0 - 8.7-11.6 Violated in 20 structures by 0.42 A. Peak 10306 from aliabs.peaks (0.77, 2.42, 33.16 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.99: QD1 ILE 136 + HG3 GLN 133 OK 99 99 100 100 3.5-4.6 9671=75, 9666/4.0=62...(19) QD1 ILE 136 + HG2 GLN 133 OK 49 99 50 100 4.7-5.8 9666/4.0=62, 9671/1.8=61...(18) QD2 LEU 95 - HG3 GLN 25 far 0 26 0 - 5.8-10.8 QD2 LEU 108 - HG3 GLN 25 far 0 50 0 - 9.0-11.8 Violated in 1 structures by 0.01 A. Peak 10307 from aliabs.peaks (0.89, 2.42, 33.16 ppm; 5.03 A): 1 out of 13 assignments used, quality = 1.00: QG2 ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.7-5.5 9607/7707=90...(17) QG2 ILE 56 - HG3 GLN 25 poor 19 54 80 44 3.5-6.7 ~8254=27, 9186/1.8=8...(6) QG2 ILE 136 - HG2 GLN 133 far 0 100 0 - 6.0-6.7 QD1 LEU 64 - HG3 GLN 25 far 0 33 0 - 6.1-8.6 QD1 LEU 97 - HG3 GLN 25 far 0 53 0 - 6.9-11.6 HB2 LEU 64 - HG3 GLN 25 far 0 29 0 - 7.0-9.9 QG2 ILE 83 - HG3 GLN 133 far 0 65 0 - 7.1-8.6 QG2 VAL 80 - HG3 GLN 133 far 0 93 0 - 7.6-7.8 QG2 VAL 80 - HG2 GLN 133 far 0 93 0 - 8.1-8.3 HB3 LEU 42 - HG3 GLN 47 far 0 73 0 - 8.3-11.8 HB3 LEU 42 - HG2 GLN 47 far 0 73 0 - 8.4-12.2 QG2 ILE 83 - HG2 GLN 133 far 0 65 0 - 8.4-9.9 QD1 ILE 101 - HG3 GLN 25 far 0 54 0 - 9.7-14.0 Violated in 12 structures by 0.07 A. Peak 10308 from aliabs.peaks (1.48, 2.14, 27.86 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 134 + HB3 GLN 133 OK 100 100 100 100 3.9-4.1 9638=93, 4575/4.5=71...(23) QB ALA 134 + HB2 GLN 133 OK 100 100 100 100 5.1-5.4 9638/1.8=95, 4575/4.5=71...(23) Violated in 0 structures by 0.00 A. Peak 10309 from aliabs.peaks (0.61, 2.42, 33.16 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.70: QD1 LEU 132 + HG3 GLN 133 OK 70 100 70 100 4.9-6.1 2.1/10312=85...(12) QD1 LEU 132 - HG2 GLN 133 far 5 100 5 - 5.7-7.0 QD1 LEU 66 - HG3 GLN 25 far 0 53 0 - 6.7-9.4 Violated in 19 structures by 0.77 A. Peak 10310 from aliabs.peaks (0.40, 2.42, 33.16 ppm; 6.19 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG3 GLN 133 OK 97 97 100 100 6.1-6.8 2.1/10312=99...(7) QD2 LEU 132 + HG2 GLN 133 OK 97 97 100 100 6.1-6.9 ~10312=84, 7682/4.5=84...(6) Violated in 0 structures by 0.00 A. Peak 10311 from aliabs.peaks (1.38, 3.84, 58.15 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 132 + HA GLN 133 OK 100 100 100 100 2.9-3.1 9688/9666=85...(11) HB2 ARG 109 - HA GLN 133 far 0 97 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 10312 from aliabs.peaks (1.36, 2.42, 33.16 ppm; 4.75 A): 1 out of 8 assignments used, quality = 0.68: HG LEU 132 + HG3 GLN 133 OK 68 87 80 99 5.3-5.9 2.1/10309=66...(7) HG LEU 132 - HG2 GLN 133 far 0 87 0 - 5.7-6.3 HB3 ARG 49 - HG3 GLN 47 far 0 98 0 - 6.4-8.5 HB3 ARG 49 - HG2 GLN 47 far 0 98 0 - 6.4-9.7 QB ALA 60 - HG3 GLN 25 far 0 38 0 - 7.6-12.6 HB3 LEU 39 - HG3 GLN 25 far 0 42 0 - 9.0-12.3 HB2 LEU 69 - HG3 GLN 25 far 0 33 0 - 9.6-12.6 HB2 ARG 109 - HG3 GLN 133 far 0 57 0 - 9.7-13.1 Violated in 20 structures by 0.80 A. Peak 10314 from aliabs.peaks (2.96, 2.42, 33.16 ppm; 5.02 A): 2 out of 12 assignments used, quality = 0.69: HE3 LYS 48 + HG3 GLN 47 OK 46 97 50 95 4.8-7.8 3.0/9673=55, 3.6/9822=43...(9) HE2 LYS 48 + HG3 GLN 47 OK 43 99 45 96 4.3-7.6 3.0/9673=55, 3.6/9822=43...(8) HE2 LYS 48 - HG2 GLN 47 poor 20 99 20 - 5.0-7.8 HE3 LYS 48 - HG2 GLN 47 far 15 97 15 - 4.9-8.0 HB3 TYR 27 - HG3 GLN 25 far 0 45 0 - 6.1-9.3 HB3 ASN 130 - HG2 GLN 133 far 0 87 0 - 7.0-8.5 HB3 PHE 67 - HG3 GLN 25 far 0 54 0 - 7.1-9.9 HB2 ASP 30 - HG3 GLN 25 far 0 41 0 - 7.5-12.8 HB2 HIS 14 - HG3 GLN 25 far 0 38 0 - 7.8-18.1 HB3 ASN 130 - HG3 GLN 133 far 0 87 0 - 8.0-9.3 HB2 TYR 115 - HG3 GLN 47 far 0 99 0 - 8.8-13.9 HB2 TYR 115 - HG2 GLN 47 far 0 99 0 - 9.2-13.7 Violated in 16 structures by 0.42 A. Peak 10315 from aliabs.peaks (3.25, 2.42, 33.16 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 52 - HG2 GLN 47 far 14 90 15 - 4.1-8.3 HD2 PRO 52 - HG3 GLN 47 far 5 90 5 - 5.5-8.0 Violated in 19 structures by 1.02 A. Peak 10316 from aliabs.peaks (3.95, 2.42, 33.16 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.97: HA LYS 48 + HG3 GLN 47 OK 86 96 90 100 2.8-5.1 9821=41, 3.0/10303=35...(25) HA LYS 48 + HG2 GLN 47 OK 81 96 85 99 3.2-5.1 9821=41, 9821/1.8=33...(21) HA LEU 29 - HG3 GLN 25 poor 14 50 40 70 3.6-7.1 372/8066=38...(6) Violated in 0 structures by 0.00 A. Peak 10317 from aliabs.peaks (0.69, 1.54, 18.21 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + QB ALA 135 OK 99 99 100 100 2.4-2.9 10002=61, 2541/10017=59...(26) QD2 LEU 87 - QB ALA 135 far 0 73 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 10318 from aliabs.peaks (0.40, 1.54, 18.21 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 132 - QB ALA 135 poor 20 99 20 - 4.8-5.5 Violated in 20 structures by 1.03 A. Peak 10319 from aliabs.peaks (0.88, 1.54, 18.21 ppm; 2.60 A): 2 out of 3 assignments used, quality = 0.94: QG2 ILE 83 + QB ALA 135 OK 82 83 100 99 1.8-2.4 10017=62, 2.1/9643=38...(24) QG2 VAL 80 + QB ALA 135 OK 68 81 90 94 3.1-3.6 2.1/9627=54, 3.2/9646=26...(15) QG2 ILE 136 - QB ALA 135 far 0 98 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 10320 from aliabs.peaks (2.47, 1.54, 18.21 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.26: HG3 GLU 131 + QB ALA 135 OK 26 93 30 92 5.1-6.7 9562/9627=57...(8) HB3 GLU 131 - QB ALA 135 far 15 100 15 - 5.5-6.3 Violated in 20 structures by 1.11 A. Peak 10321 from aliabs.peaks (1.87, 1.48, 17.85 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HB3 ARG 141 - QB ALA 134 far 0 83 0 - 7.7-9.6 HB3 ARG 140 - QB ALA 134 far 0 73 0 - 9.3-10.2 Violated in 20 structures by 3.97 A. Peak 10322 from aliabs.peaks (2.09, 1.48, 17.85 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLU 131 + QB ALA 134 OK 100 100 100 100 3.6-4.5 3.0/4574=80, 2.9/9640=68...(8) HB2 PRO 129 - QB ALA 134 far 0 100 0 - 7.8-9.0 Violated in 15 structures by 0.23 A. Peak 10323 from aliabs.peaks (2.69, 1.48, 17.85 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.35: HB2 ASP 137 + QB ALA 134 OK 35 100 35 100 4.4-5.6 1.8/9641=83, 4651/2.1=82...(11) HB2 ASN 84 - QB ALA 134 far 0 57 0 - 6.7-8.0 Violated in 20 structures by 1.10 A. Peak 10324 from aliabs.peaks (2.95, 1.48, 17.85 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HB3 ASN 130 - QB ALA 134 far 4 89 5 - 5.1-6.6 HE2 LYS 85 - QB ALA 134 far 0 100 0 - 9.4-13.5 Violated in 20 structures by 1.80 A. Peak 10325 from aliabs.peaks (3.07, 1.54, 18.21 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.24: HE2 LYS 86 + QB ALA 135 OK 24 98 50 48 4.9-8.4 9743/9732=31...(4) HE3 LYS 86 - QB ALA 135 far 0 97 0 - 6.0-8.0 HA2 GLY 78 - QB ALA 135 far 0 99 0 - 7.4-8.9 HB3 TRP 88 - QB ALA 135 far 0 100 0 - 8.3-10.1 Violated in 19 structures by 1.22 A. Peak 10326 from aliabs.peaks (4.46, 0.78, 13.00 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 137 + QD1 ILE 136 OK 97 97 100 100 5.6-5.8 9679/4617=88...(27) HA ASN 84 - QD1 ILE 136 far 0 65 0 - 6.6-8.8 Violated in 20 structures by 0.68 A. Peak 10327 from aliabs.peaks (3.84, 1.00, 28.66 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 133 + HG12 ILE 136 OK 100 100 100 100 3.7-5.3 9666/2.1=100...(12) HA THR 110 - HG12 ILE 136 far 4 76 5 - 6.0-7.6 HB2 SER 127 - HG12 ILE 136 far 0 100 0 - 9.1-12.0 Violated in 1 structures by 0.01 A. Peak 10328 from aliabs.peaks (3.84, 0.89, 16.73 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: HA GLN 133 + QG2 ILE 136 OK 100 100 100 100 4.3-4.5 9617=93, 9666/4617=75...(15) HA ALA 104 + QG2 ILE 101 OK 67 67 100 100 1.9-3.3 2.1/10181=61, 10199=45...(28) HA THR 110 - QG2 ILE 136 far 4 76 5 - 4.5-5.9 HA LEU 66 - QG2 ILE 56 far 0 61 0 - 4.9-7.2 HB2 SER 100 - QG2 ILE 101 far 0 66 0 - 5.9-7.2 HA LYS 36 - QG2 ILE 56 far 0 44 0 - 8.9-11.1 HA MET 68 - QG2 ILE 56 far 0 44 0 - 9.5-11.5 HA THR 110 - QG2 ILE 101 far 0 45 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 10329 from aliabs.peaks (4.29, 0.89, 16.73 ppm; 5.05 A): 2 out of 8 assignments used, quality = 0.99: HA ARG 140 + QG2 ILE 136 OK 98 98 100 100 4.6-5.2 4708/11575=83...(11) HA SER 100 + QG2 ILE 101 OK 25 55 45 100 5.3-6.1 7184/4.0=70, 9162/3.1=62...(21) HA ALA 135 - QG2 ILE 136 far 0 73 0 - 6.1-6.1 HA ARG 89 - QG2 ILE 101 far 0 55 0 - 6.3-9.4 HA SER 138 - QG2 ILE 136 far 0 87 0 - 6.6-7.0 HB THR 99 - QG2 ILE 101 far 0 54 0 - 6.8-8.4 HA LEU 95 - QG2 ILE 56 far 0 55 0 - 9.5-11.8 HA LEU 95 - QG2 ILE 101 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 10331 from aliabs.peaks (3.98, 0.89, 16.73 ppm; 5.83 A): 5 out of 16 assignments used, quality = 0.99: HB3 SER 138 + QG2 ILE 136 OK 94 95 100 100 6.2-6.6 10475/7762=86...(10) HB3 SER 103 + QG2 ILE 101 OK 42 47 100 90 3.7-5.5 4.6/9193=50...(11) HA ALA 60 + QG2 ILE 101 OK 36 38 95 100 3.0-7.1 ~10177=82, ~9851=62...(17) HB2 SER 103 + QG2 ILE 101 OK 35 38 100 91 3.8-5.7 4.6/9193=50...(11) HA PHE 106 + QG2 ILE 136 OK 23 57 95 43 4.4-6.8 10744/10333=25, 3428/10338=22 HB3 SER 100 - QG2 ILE 101 poor 9 38 25 - 6.1-7.1 HB2 SER 138 - QG2 ILE 136 far 5 96 5 - 6.6-7.5 HA PHE 106 - QG2 ILE 101 far 2 33 5 - 6.7-8.2 HB2 SER 103 - QG2 ILE 136 far 0 65 0 - 7.6-10.3 HA3 GLY 143 - QG2 ILE 136 far 0 76 0 - 7.8-11.4 HA MET 113 - QG2 ILE 136 far 0 95 0 - 7.9-9.0 HB3 SER 103 - QG2 ILE 136 far 0 78 0 - 8.2-10.5 HA LYS 114 - QG2 ILE 136 far 0 92 0 - 8.2-10.0 HA LYS 114 - QG2 ILE 56 far 0 51 0 - 8.9-11.4 HA LEU 69 - QG2 ILE 56 far 0 39 0 - 8.9-10.9 HA ALA 60 - QG2 ILE 56 far 0 33 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 10332 from aliabs.peaks (3.99, 0.78, 13.00 ppm; 4.65 A): 0 out of 5 assignments used, quality = 0.00: HA MET 113 - QD1 ILE 136 far 0 97 0 - 5.8-6.9 HB3 SER 138 - QD1 ILE 136 far 0 97 0 - 5.9-7.1 HB3 SER 127 - QD1 ILE 136 far 0 99 0 - 6.8-9.4 HB2 SER 138 - QD1 ILE 136 far 0 98 0 - 7.2-8.4 HA LYS 114 - QD1 ILE 136 far 0 96 0 - 7.5-9.2 Violated in 20 structures by 0.71 A. Peak 10333 from aliabs.peaks (3.33, 0.89, 16.73 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 109 + QG2 ILE 136 OK 100 100 100 100 2.0-4.4 9668/4617=95...(27) HB2 TRP 88 - QG2 ILE 101 far 0 59 0 - 6.6-9.5 HB2 TRP 88 - QG2 ILE 136 far 0 93 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 10334 from aliabs.peaks (3.23, 0.89, 16.73 ppm; 3.63 A): 2 out of 12 assignments used, quality = 0.98: HD3 ARG 140 + QG2 ILE 136 OK 91 93 100 98 2.8-4.4 2.9/11575=53, 10503=47...(12) HD2 ARG 140 + QG2 ILE 136 OK 73 93 80 98 3.0-5.2 2.9/11575=53...(12) HD2 ARG 55 - QG2 ILE 56 far 0 30 0 - 5.0-8.6 HB2 TYR 112 - QG2 ILE 136 far 0 76 0 - 7.2-10.0 HD2 ARG 89 - QG2 ILE 101 far 0 54 0 - 7.3-12.3 HD2 ARG 141 - QG2 ILE 136 far 0 63 0 - 7.6-10.2 HD3 ARG 89 - QG2 ILE 101 far 0 68 0 - 7.9-11.5 HB2 TYR 112 - QG2 ILE 56 far 0 39 0 - 8.3-11.4 HD3 ARG 141 - QG2 ILE 136 far 0 73 0 - 8.6-10.4 HB3 TYR 117 - QG2 ILE 136 far 0 92 0 - 8.9-11.1 HG3 MET 46 - QG2 ILE 56 far 0 50 0 - 9.1-11.5 HB2 TYR 112 - QG2 ILE 101 far 0 45 0 - 9.9-11.3 Violated in 4 structures by 0.07 A. Peak 10335 from aliabs.peaks (3.10, 0.89, 16.73 ppm; 4.53 A): 1 out of 14 assignments used, quality = 0.98: HD2 ARG 109 + QG2 ILE 136 OK 98 98 100 100 1.9-4.3 9338/9332=72...(27) HB3 PHE 106 - QG2 ILE 136 far 13 85 15 - 4.7-8.0 HB3 PHE 106 - QG2 ILE 101 far 8 52 15 - 5.1-7.7 HD2 ARG 145 - QG2 ILE 101 far 0 62 0 - 5.5-23.0 HA ALA 105 - QG2 ILE 101 far 0 69 0 - 5.8-7.2 HD3 ARG 145 - QG2 ILE 101 far 0 61 0 - 6.1-22.4 HA VAL 80 - QG2 ILE 136 far 0 63 0 - 7.2-7.7 HA ALA 105 - QG2 ILE 136 far 0 100 0 - 8.0-10.5 HB3 ASN 96 - QG2 ILE 56 far 0 53 0 - 8.4-13.5 HB3 ASN 96 - QG2 ILE 101 far 0 61 0 - 8.5-12.5 HD2 ARG 109 - QG2 ILE 101 far 0 65 0 - 9.4-12.7 HD2 ARG 145 - QG2 ILE 136 far 0 96 0 - 9.5-18.4 HD3 ARG 145 - QG2 ILE 136 far 0 95 0 - 9.6-18.1 HB3 HIS 10 - QG2 ILE 101 far 0 50 0 - 9.6-26.6 Violated in 0 structures by 0.00 A. Peak 10336 from aliabs.peaks (2.81, 0.89, 16.73 ppm; 4.00 A): 1 out of 9 assignments used, quality = 0.79: HB2 ASN 139 + QG2 ILE 136 OK 79 81 100 98 3.6-4.3 4.0/9727=44...(18) HB3 ASN 139 - QG2 ILE 136 poor 20 100 20 - 4.7-5.4 HG3 GLN 111 - QG2 ILE 101 far 0 47 0 - 5.7-9.4 HG3 GLN 111 - QG2 ILE 56 far 0 41 0 - 5.7-8.2 HE3 LYS 114 - QG2 ILE 136 far 0 95 0 - 6.4-11.1 HE3 LYS 114 - QG2 ILE 56 far 0 53 0 - 6.8-11.7 HG3 GLN 111 - QG2 ILE 136 far 0 78 0 - 8.5-11.4 HB3 ASN 84 - QG2 ILE 136 far 0 93 0 - 9.1-10.2 HB2 ASP 40 - QG2 ILE 56 far 0 44 0 - 9.6-11.4 Violated in 9 structures by 0.06 A. Peak 10337 from aliabs.peaks (2.41, 0.89, 16.73 ppm; 4.84 A): 3 out of 11 assignments used, quality = 1.00: HG3 GLN 133 + QG2 ILE 136 OK 97 97 100 100 4.7-5.5 7707/9607=84...(17) HG3 MET 59 + QG2 ILE 101 OK 61 65 95 99 1.9-6.1 9181/3.1=47...(38) HG2 MET 59 + QG2 ILE 101 OK 52 62 85 99 3.2-7.2 ~9181=36, ~9181=32...(39) HG3 GLN 25 - QG2 ILE 56 poor 18 57 75 41 3.5-6.7 ~8254=25, 10307=14...(4) HG2 MET 59 - QG2 ILE 56 far 3 54 5 - 5.5-9.0 HG2 GLN 133 - QG2 ILE 136 far 0 97 0 - 6.0-6.7 QE MET 46 - QG2 ILE 56 far 0 54 0 - 6.5-8.7 HG3 MET 59 - QG2 ILE 56 far 0 57 0 - 6.9-9.0 HB ILE 91 - QG2 ILE 101 far 0 68 0 - 7.6-10.3 HG2 MET 46 - QG2 ILE 56 far 0 56 0 - 8.2-11.7 HG2 MET 68 - QG2 ILE 56 far 0 42 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 10338 from aliabs.peaks (1.37, 0.89, 16.73 ppm; 4.33 A): 1 out of 7 assignments used, quality = 0.42: HB2 ARG 109 + QG2 ILE 136 OK 42 83 55 92 4.0-6.0 3.6/10335=52...(14) HG LEU 132 - QG2 ILE 136 far 0 99 0 - 5.3-6.4 HB2 LEU 69 - QG2 ILE 56 far 0 52 0 - 6.7-10.0 HB3 LEU 39 - QG2 ILE 56 far 0 59 0 - 6.8-9.5 HG2 LYS 86 - QG2 ILE 136 far 0 81 0 - 8.3-11.2 HB2 ARG 109 - QG2 ILE 101 far 0 50 0 - 8.4-10.5 HB VAL 82 - QG2 ILE 136 far 0 78 0 - 8.8-9.9 Violated in 17 structures by 0.69 A. Peak 10339 from aliabs.peaks (1.54, 1.00, 28.66 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 135 + HG12 ILE 136 OK 99 99 100 100 3.1-3.7 10964=98, 9689/2.1=88...(15) HG2 ARG 109 + HG12 ILE 136 OK 80 89 90 100 2.5-5.7 ~9669=42, ~9668=40...(31) HB3 LEU 79 - HG12 ILE 136 far 0 100 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 10340 from aliabs.peaks (1.26, 0.78, 13.00 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 4.0-4.3 3.2/9685=70, 3.0/9688=66...(22) Violated in 20 structures by 0.43 A. Peak 10341 from aliabs.peaks (1.99, 0.78, 13.00 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.92: QE MET 113 + QD1 ILE 136 OK 92 93 100 99 1.8-2.9 9331=88, 9329/9685=40...(14) QE MET 59 - QD1 ILE 136 far 0 87 0 - 9.6-11.1 HB2 GLN 111 - QD1 ILE 136 far 0 100 0 - 9.7-11.2 Violated in 2 structures by 0.01 A. Peak 10342 from aliabs.peaks (0.60, 1.00, 28.66 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG12 ILE 136 OK 100 100 100 100 2.1-3.7 10422/1.8=100...(26) Violated in 0 structures by 0.00 A. Peak 10343 from aliabs.peaks (0.78, 4.47, 56.38 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 136 + HA ASP 137 OK 99 99 100 100 5.6-5.8 4617/9679=97, 10326=94...(27) QG1 VAL 80 - HA ASP 137 far 0 73 0 - 8.7-9.9 QD1 LEU 79 - HA ASP 137 far 0 90 0 - 9.2-11.0 Violated in 20 structures by 0.40 A. Peak 10344 from aliabs.peaks (1.83, 4.27, 60.21 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.28: HB2 ARG 141 + HA SER 138 OK 28 96 30 99 3.8-5.5 1.8/9717=80...(9) Violated in 17 structures by 0.97 A. Peak 10345 from aliabs.peaks (1.70, 4.27, 60.21 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.32: HG3 ARG 141 + HA SER 138 OK 32 81 40 100 2.6-6.0 2.8/9717=79...(9) HD2 LYS 86 - HA SER 138 far 0 100 0 - 7.7-11.0 HB3 ARG 144 - HA SER 138 far 0 68 0 - 9.1-15.9 Violated in 16 structures by 0.86 A. Peak 10346 from aliabs.peaks (1.67, 2.69, 40.38 ppm; 5.69 A): 1 out of 3 assignments used, quality = 0.93: HG2 ARG 140 + HB2 ASP 137 OK 93 93 100 100 4.1-5.5 10372/4645=92...(24) HG3 ARG 141 - HB2 ASP 137 poor 19 93 20 - 4.9-9.5 HG13 ILE 136 - HB2 ASP 137 far 0 100 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 10347 from aliabs.peaks (3.19, 4.00, 62.89 ppm; 5.04 A): 0 out of 12 assignments used, quality = 0.00: HD2 ARG 141 - HB3 SER 138 far 10 96 10 - 4.7-9.3 HD2 ARG 141 - HB2 SER 138 far 5 97 5 - 4.7-8.9 HD3 ARG 141 - HB2 SER 138 far 0 92 0 - 6.0-8.9 HD3 ARG 144 - HB2 SER 103 far 0 48 0 - 6.2-20.1 HD3 ARG 141 - HB3 SER 138 far 0 92 0 - 6.3-9.5 HD2 ARG 144 - HB2 SER 103 far 0 46 0 - 7.9-20.3 HD3 ARG 140 - HB2 SER 103 far 0 28 0 - 8.1-12.7 HD2 ARG 140 - HB3 SER 138 far 0 71 0 - 8.5-9.9 HD3 ARG 140 - HB3 SER 138 far 0 71 0 - 8.6-9.9 HD2 ARG 140 - HB2 SER 138 far 0 71 0 - 8.8-10.5 HD2 ARG 140 - HB2 SER 103 far 0 28 0 - 8.9-13.6 HD3 ARG 140 - HB2 SER 138 far 0 71 0 - 9.3-10.5 Violated in 18 structures by 0.66 A. Peak 10348 from aliabs.peaks (2.78, 4.27, 60.21 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.71: HB3 ASP 137 + HA SER 138 OK 71 71 100 100 3.9-4.8 1.8/9716=84...(11) HB3 ASN 139 - HA SER 138 far 0 83 0 - 6.6-6.6 HB3 ASN 84 - HA SER 138 far 0 98 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 10349 from aliabs.peaks (4.45, 4.27, 60.21 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 137 + HA SER 138 OK 76 76 100 100 4.7-4.8 4.9=73, 7777/2.9=65...(19) HA ASN 84 - HA SER 138 far 0 93 0 - 6.9-8.2 Violated in 20 structures by 0.36 A. Peak 10350 from aliabs.peaks (4.64, 4.27, 60.21 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA SER 138 OK 97 97 100 100 4.6-4.7 4.8=90, 10486/3.0=75...(16) Violated in 11 structures by 0.00 A. Peak 10351 from aliabs.peaks (4.65, 2.69, 40.38 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA ASN 139 - HB2 ASP 137 far 15 100 15 - 7.5-8.3 Violated in 20 structures by 1.36 A. Peak 10352 from aliabs.peaks (3.72, 4.01, 62.85 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.36: HA THR 107 + HB2 SER 103 OK 36 72 65 78 3.9-5.9 3448=40, 10214/10217=36...(5) HA2 GLY 15 - HA VAL 63 far 3 69 5 - 4.6-12.2 HA ILE 136 - HB3 SER 138 far 0 71 0 - 5.1-5.8 HA3 GLY 15 - HA VAL 63 far 0 47 0 - 5.4-13.9 HA ILE 136 - HB2 SER 138 far 0 68 0 - 5.4-6.6 HA LEU 108 - HB2 SER 103 far 0 66 0 - 7.8-9.5 HA LEU 108 - HA VAL 63 far 0 82 0 - 9.6-10.4 HA ILE 136 - HB2 SER 103 far 0 68 0 - 9.7-12.9 Violated in 19 structures by 0.75 A. Peak 10353 from aliabs.peaks (3.71, 4.47, 56.38 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + HA ASP 137 OK 100 100 100 100 4.7-4.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 10354 from aliabs.peaks (4.27, 4.65, 54.54 ppm; 4.32 A): 2 out of 7 assignments used, quality = 1.00: HA SER 138 + HA ASN 139 OK 100 100 100 100 4.6-4.7 10350=76, 3.0/10486=69...(16) HA ARG 140 + HA ASN 139 OK 73 73 100 100 4.7-4.8 2.9/7818=81, 4.9=70...(14) HA GLU 142 - HA ASN 139 far 0 78 0 - 5.3-7.0 HA ALA 135 - HA ASN 139 far 0 98 0 - 6.5-7.1 HA3 GLY 78 - HA ARG 124 far 0 46 0 - 7.9-10.0 HB THR 99 - HA LEU 87 far 0 46 0 - 8.8-16.4 HB THR 92 - HA LEU 87 far 0 33 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10355 from aliabs.peaks (3.99, 4.65, 54.54 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: HB2 SER 138 + HA ASN 139 OK 100 100 100 100 4.0-4.2 10486=100, 3.0/10350=54...(17) HB3 SER 138 + HA ASN 139 OK 95 100 95 100 4.8-5.5 1.8/10486=88...(16) HA GLU 122 - HA ARG 124 far 0 38 0 - 6.4-7.7 HB3 SER 127 - HA ARG 124 far 0 49 0 - 8.3-11.8 HB2 SER 103 - HA ASN 139 far 0 87 0 - 9.5-13.5 HA GLU 75 - HA ARG 124 far 0 43 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 10356 from aliabs.peaks (3.70, 4.65, 54.54 ppm; 5.79 A): 2 out of 5 assignments used, quality = 1.00: HA ILE 136 + HA ASN 139 OK 100 100 100 100 5.4-6.0 7787/3.0=95, 4687/3.0=87...(14) HB THR 74 + HA ARG 124 OK 28 44 65 97 5.7-8.5 9492/10342=63...(9) HA ILE 83 - HA LEU 87 far 0 23 0 - 6.8-7.6 HA ILE 83 - HA ASN 139 far 0 63 0 - 7.1-8.3 HA ILE 91 - HA LEU 87 far 0 42 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 10357 from aliabs.peaks (4.43, 4.65, 54.54 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 84 - HA ASN 139 far 0 100 0 - 5.9-7.6 HA ASN 84 - HA LEU 87 far 0 46 0 - 9.1-9.3 Violated in 20 structures by 2.13 A. Peak 10358 from aliabs.peaks (2.10, 4.65, 54.54 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.29: HB3 GLU 142 + HA ASN 139 OK 29 99 30 99 3.6-6.5 10507=88, 1.8/10378=81...(4) HG2 GLU 122 - HA ARG 124 far 0 46 0 - 7.4-9.5 HB VAL 73 - HA ARG 124 far 0 39 0 - 9.9-13.4 Violated in 18 structures by 1.11 A. Peak 10359 from aliabs.peaks (2.32, 4.65, 54.54 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.40: HG2 GLU 142 + HA ASN 139 OK 40 100 40 99 4.0-7.4 10508=82, 3.0/10378=75...(5) HE2 LYS 123 - HA ARG 124 far 0 25 0 - 6.4-8.9 HG3 GLU 81 - HA LEU 87 far 0 24 0 - 8.0-11.6 Violated in 17 structures by 0.98 A. Peak 10360 from aliabs.peaks (2.31, 4.00, 62.89 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.49: HG2 GLU 142 + HB2 SER 138 OK 49 98 55 90 4.4-9.6 10359/10486=90 HG2 GLU 142 - HB3 SER 138 far 15 98 15 - 6.0-10.9 Violated in 17 structures by 0.90 A. Peak 10361 from aliabs.peaks (1.99, 4.65, 54.54 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.93: HB2 GLU 142 + HA ASN 139 OK 86 99 90 96 2.4-5.0 10378=81, 1.8/10358=63...(4) HB3 ARG 124 + HA ARG 124 OK 49 49 100 100 2.5-3.0 3.0=100 HB2 GLU 90 - HA LEU 87 poor 17 23 75 - 3.6-5.9 HB3 GLU 90 - HA LEU 87 far 0 38 0 - 5.1-6.9 HG3 GLU 122 - HA ARG 124 far 0 30 0 - 7.0-9.5 QE MET 113 - HA ASN 139 far 0 92 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 10362 from aliabs.peaks (1.72, 4.65, 54.54 ppm; 4.79 A): 2 out of 11 assignments used, quality = 0.54: HB2 LYS 85 + HA LEU 87 OK 41 46 90 99 4.4-6.2 6996/3.0=82, ~11673=53...(8) HD2 LYS 86 + HA ASN 139 OK 22 87 50 51 4.6-8.2 9731/7802=32...(4) HG3 ARG 89 - HA LEU 87 poor 13 45 30 - 2.9-7.0 HB3 ARG 144 - HA ASN 139 far 5 97 5 - 5.4-14.2 HG3 ARG 140 - HA ASN 139 far 4 81 5 - 5.4-6.5 HD2 LYS 86 - HA LEU 87 far 0 35 0 - 6.3-7.4 HB3 GLU 81 - HA LEU 87 far 0 44 0 - 7.3-10.7 HB2 GLU 81 - HA LEU 87 far 0 33 0 - 8.0-11.7 HD2 LYS 93 - HA LEU 87 far 0 41 0 - 8.4-12.5 HB3 ARG 109 - HA ASN 139 far 0 100 0 - 8.8-10.7 HB3 ARG 109 - HA LEU 87 far 0 46 0 - 10.0-12.7 Violated in 2 structures by 0.06 A. Peak 10363 from aliabs.peaks (0.87, 4.65, 54.54 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.79: QG2 ILE 83 + HA ASN 139 OK 79 99 80 99 4.7-5.7 9733/7802=66...(11) QG2 ILE 136 - HA ASN 139 far 0 78 0 - 6.0-6.5 QG2 ILE 83 - HA LEU 87 far 0 44 0 - 7.8-8.7 QD1 LEU 97 - HA LEU 87 far 0 29 0 - 9.3-11.3 Violated in 20 structures by 0.61 A. Peak 10365 from aliabs.peaks (1.64, 2.83, 39.01 ppm; 5.38 A): 2 out of 6 assignments used, quality = 0.99: HG2 ARG 140 + HB2 ASN 139 OK 97 97 100 100 4.4-5.1 7826/4.6=75...(14) HG13 ILE 136 + HB2 ASN 139 OK 66 78 85 99 5.8-6.4 10659/9729=76...(5) HG3 ARG 144 - HB2 ASN 139 far 3 63 5 - 5.8-16.2 HB3 LEU 26 - HB2 ASP 40 far 0 83 0 - 6.6-10.4 HB2 LYS 114 - HB3 ASN 54 far 0 65 0 - 8.3-14.0 HB2 ARG 145 - HB2 ASN 139 far 0 73 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 10366 from aliabs.peaks (0.88, 4.29, 57.11 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG2 ILE 136 + HA ARG 140 OK 98 98 100 100 4.6-5.2 11016/4708=100...(11) QG2 ILE 83 + HA ARG 140 OK 71 83 100 86 6.3-7.2 10363/4.9=75...(3) Violated in 0 structures by 0.00 A. Peak 10367 from aliabs.peaks (0.89, 1.93, 30.10 ppm; 5.28 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.0-4.2 11575/4718=92...(17) QG2 ILE 83 - HB2 ARG 140 far 10 65 15 - 6.1-7.2 HB3 LEU 42 - HB2 PRO 118 far 0 74 0 - 8.9-11.8 QG2 VAL 80 - HB2 PRO 118 far 0 92 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10368 from aliabs.peaks (2.82, 4.29, 57.11 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 139 + HA ARG 140 OK 99 99 100 100 4.4-4.6 10487=94, 3.0/10370=61...(17) HB3 ASN 139 + HA ARG 140 OK 89 89 100 100 4.2-4.5 1.8/10487=80...(18) Violated in 0 structures by 0.00 A. Peak 10369 from aliabs.peaks (4.46, 4.29, 57.11 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.65: HA ASP 137 + HA ARG 140 OK 65 100 65 100 4.8-5.6 7814/2.9=69...(14) HA SER 103 - HA ARG 140 far 0 100 0 - 8.4-11.6 Violated in 20 structures by 0.91 A. Peak 10370 from aliabs.peaks (4.66, 4.29, 57.11 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA ARG 140 OK 97 97 100 100 4.7-4.8 7818/2.9=85, 4.9=85...(14) Violated in 20 structures by 0.16 A. Peak 10372 from aliabs.peaks (4.47, 1.67, 27.30 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.80: HA ASP 137 + HG2 ARG 140 OK 80 80 100 100 2.0-2.9 9704=100, 9703/1.8=78...(20) HA ASP 137 - HG3 ARG 141 far 3 69 5 - 4.7-8.0 HA SER 103 - HG2 ARG 89 far 0 100 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 10373 from aliabs.peaks (4.46, 1.74, 27.04 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.96: HA ASP 137 + HG3 ARG 140 OK 96 96 100 100 2.0-4.4 9703=87, 9704/1.8=78...(17) HA SER 103 - HG3 ARG 89 far 0 63 0 - 8.1-12.8 HA SER 103 - HG3 ARG 140 far 0 97 0 - 9.0-13.4 HA ASN 84 - HG3 ARG 140 far 0 71 0 - 10.0-11.7 Violated in 1 structures by 0.00 A. Peak 10374 from aliabs.peaks (4.66, 1.93, 30.10 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.90: HA ASN 139 + HB2 ARG 140 OK 90 90 100 100 5.5-5.8 3.6/7824=91...(17) Violated in 20 structures by 0.56 A. Peak 10375 from aliabs.peaks (3.96, 4.24, 56.73 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.86: HA3 GLY 143 + HA GLU 142 OK 86 86 100 100 4.4-4.6 3.0/7865=95, 9754=85...(9) HA3 GLY 143 - HA ARG 141 far 15 100 15 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 10376 from aliabs.peaks (0.88, 3.22, 43.34 ppm; 4.35 A): 2 out of 14 assignments used, quality = 1.00: QG2 ILE 136 + HD2 ARG 140 OK 98 98 100 100 3.0-5.2 11016/2.9=70...(12) QG2 ILE 136 + HD3 ARG 140 OK 98 98 100 100 2.8-4.4 11016/2.9=70...(12) QG2 ILE 56 - HD2 ARG 55 poor 13 66 20 - 5.0-8.6 QD1 LEU 97 - HD3 ARG 89 far 0 57 0 - 5.9-11.0 QG2 ILE 83 - HD2 ARG 140 far 0 83 0 - 7.0-8.8 QG2 ILE 83 - HD3 ARG 140 far 0 83 0 - 7.1-8.5 QD1 ILE 101 - HD3 ARG 89 far 0 58 0 - 7.4-12.3 QG2 ILE 136 - HD2 ARG 141 far 0 76 0 - 7.6-10.2 QG2 ILE 101 - HD3 ARG 89 far 0 59 0 - 7.9-11.5 QG2 ILE 83 - HD2 ARG 141 far 0 60 0 - 8.0-11.2 QG2 ILE 136 - HD3 ARG 141 far 0 87 0 - 8.6-10.4 QD1 LEU 64 - HD2 ARG 55 far 0 53 0 - 9.2-13.8 QG2 ILE 83 - HD3 ARG 141 far 0 70 0 - 9.3-11.5 QG2 ILE 83 - HD3 ARG 89 far 0 44 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 10377 from aliabs.peaks (0.79, 3.22, 43.34 ppm; 4.60 A): 0 out of 7 assignments used, quality = 0.00: QD1 ILE 136 - HD3 ARG 140 far 0 97 0 - 5.7-7.9 QD1 ILE 136 - HD2 ARG 140 far 0 97 0 - 6.5-8.5 QD1 LEU 108 - HD3 ARG 89 far 0 43 0 - 6.5-8.5 QD2 LEU 108 - HD3 ARG 89 far 0 33 0 - 8.4-10.7 QD1 ILE 136 - HD2 ARG 141 far 0 75 0 - 8.9-12.1 QD1 LEU 72 - HD3 ARG 89 far 0 50 0 - 9.6-11.8 QD1 LEU 79 - HD3 ARG 140 far 0 95 0 - 9.9-12.1 Violated in 20 structures by 1.24 A. Peak 10378 from aliabs.peaks (4.64, 1.98, 29.77 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.95: HA ASN 139 + HB2 GLU 142 OK 95 100 100 95 2.4-5.0 10358/1.8=72, 10361=63...(4) Violated in 8 structures by 0.15 A. Peak 10379 from aliabs.peaks (4.63, 4.25, 56.56 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 139 - HA GLU 142 far 12 81 15 - 5.3-7.0 HA ASN 139 - HA ARG 141 far 0 63 0 - 6.5-6.7 Violated in 20 structures by 0.98 A. Peak 10380 from aliabs.peaks (4.65, 2.10, 29.77 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.65: HA ASN 139 + HB3 GLU 142 OK 50 100 50 100 3.6-6.5 10358=98, 10378/1.8=82...(4) HA GLN 62 + HB3 LYS 61 OK 30 53 100 58 4.6-5.1 2.9/6578=30, ~10528=16...(8) HA ASP 16 - HB3 LYS 61 far 0 63 0 - 5.9-19.3 HA PRO 129 - HB2 GLU 131 far 0 60 0 - 6.3-7.7 HA MET 11 - HB3 LYS 61 far 0 44 0 - 7.1-27.2 Violated in 10 structures by 0.06 A. Peak 10381 from aliabs.peaks (3.93, 4.37, 55.57 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 143 + HA ARG 144 OK 99 99 100 100 4.4-4.8 1.8/10384=88...(10) HA PHE 106 - HA ARG 144 far 0 71 0 - 9.6-18.5 Violated in 1 structures by 0.01 A. Peak 10382 from aliabs.peaks (4.14, 4.37, 55.57 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.91: HA ARG 145 + HA ARG 144 OK 91 96 100 95 4.3-4.3 3.0/7887=86, ~7888=29...(7) Violated in 20 structures by 0.33 A. Peak 10383 from aliabs.peaks (4.26, 3.92, 45.14 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 142 + HA2 GLY 143 OK 98 99 100 100 4.3-4.4 7865/7870=91, 10502=44...(9) HA ARG 141 - HA2 GLY 143 far 0 85 0 - 6.1-7.5 HA SER 138 - HA2 GLY 143 far 0 97 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 10384 from aliabs.peaks (3.99, 4.37, 55.57 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.65: HA3 GLY 143 + HA ARG 144 OK 65 65 100 99 4.4-4.6 1.8/10381=65, ~7875=49...(11) HB3 SER 103 - HA ARG 144 far 0 68 0 - 6.3-17.4 HB2 SER 103 - HA ARG 144 far 0 76 0 - 7.8-18.7 Violated in 20 structures by 0.33 A. Peak 10385 from aliabs.peaks (7.12, 1.79, 31.16 ppm; 5.13 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 106 - HB3 ARG 145 far 5 99 5 - 4.4-17.7 HZ PHE 106 - HB3 ARG 145 far 0 97 0 - 6.2-22.4 Violated in 19 structures by 6.86 A. Peak 10386 from aliabs.peaks (4.26, 3.12, 43.40 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 135 - HD2 ARG 109 far 0 99 0 - 7.1-10.2 HA ARG 141 - HD2 ARG 145 far 0 71 0 - 7.7-16.7 HA ARG 141 - HD3 ARG 145 far 0 71 0 - 8.0-16.7 HA GLU 142 - HD2 ARG 145 far 0 93 0 - 8.1-13.9 HA GLU 142 - HD3 ARG 145 far 0 93 0 - 9.4-14.4 HA SER 138 - HD2 ARG 109 far 0 98 0 - 9.4-13.0 Violated in 20 structures by 2.86 A. Peak 10387 from aliabs.peaks (4.32, 4.13, 57.32 ppm; 3.86 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 140 - HA ARG 145 far 0 76 0 - 7.0-13.7 Violated in 20 structures by 7.03 A. Peak 10388 from aliabs.peaks (3.21, 4.13, 57.32 ppm; 4.37 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 144 - HA ARG 145 far 12 81 15 - 4.9-8.2 HD3 ARG 144 - HA ARG 145 far 5 90 5 - 5.0-8.3 HD3 ARG 140 - HA ARG 145 far 0 97 0 - 6.9-18.1 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 7.6-14.9 HD2 ARG 140 - HA ARG 145 far 0 97 0 - 7.8-17.1 HD2 ARG 141 - HA ARG 145 far 0 100 0 - 8.0-15.1 Violated in 20 structures by 1.39 A. Peak 10389 from aliabs.peaks (3.91, 4.13, 57.32 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 143 - HA ARG 145 far 0 95 0 - 6.5-7.9 Violated in 20 structures by 2.96 A. Peak 10390 from aliabs.peaks (3.72, 4.13, 57.32 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 10394 from aliabs.peaks (1.33, 2.35, 32.00 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HB2 PRO 98 OK 100 100 100 100 1.9-5.5 9145/3.0=84, 8327/2.3=73...(13) Violated in 1 structures by 0.03 A. Peak 10397 from aliabs.peaks (2.04, 4.21, 60.96 ppm; 4.60 A): 2 out of 7 assignments used, quality = 0.97: HG2 PRO 98 + HA ILE 101 OK 89 100 90 100 3.1-5.8 10535/3.2=78...(11) HG3 PRO 98 + HA ILE 101 OK 71 90 80 98 3.4-6.9 ~10535=53, ~10534=37...(12) HB2 PRO 52 - HA PHE 43 far 0 68 0 - 6.3-7.6 HG3 GLU 122 - HA PHE 45 far 0 60 0 - 6.8-9.9 HB2 PRO 52 - HA PHE 45 far 0 92 0 - 8.1-9.3 HB3 GLN 62 - HA ILE 101 far 0 83 0 - 9.0-15.1 HG3 GLU 122 - HA PHE 43 far 0 41 0 - 9.7-14.0 Violated in 1 structures by 0.04 A. Peak 10398 from aliabs.peaks (3.11, 1.19, 41.53 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 105 + HB3 LEU 108 OK 100 100 100 100 2.8-5.4 3414=100, 3413/1.8=84...(15) HD2 ARG 109 - HB3 LEU 108 far 5 100 5 - 6.0-9.1 HB3 PHE 106 - HB3 LEU 108 far 0 93 0 - 7.1-9.3 Violated in 3 structures by 0.03 A. Peak 10399 from aliabs.peaks (3.12, 0.93, 41.53 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.89: HA ALA 105 + HB2 LEU 108 OK 89 89 100 100 2.5-5.0 ~9221=92, 10398/1.8=88...(15) HA LEU 79 - HB2 LEU 108 poor 17 87 20 - 7.3-8.6 HB3 PHE 106 - HB2 LEU 108 far 15 100 15 - 6.9-9.5 HD2 ARG 109 - HB2 LEU 108 far 15 98 15 - 7.3-8.9 HB2 TYR 70 - HB2 LEU 108 far 0 68 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 10400 from aliabs.peaks (4.23, 2.01, 17.26 ppm; 5.06 A): 2 out of 9 assignments used, quality = 0.90: HB THR 92 + QE MET 59 OK 78 78 100 100 4.0-5.8 2.1/10097=95...(14) HA ILE 101 + QE MET 59 OK 52 90 60 96 4.9-8.0 3.8/10132=51...(17) HB THR 102 - QE MET 59 far 10 100 10 - 5.8-9.2 HA ILE 101 - QE MET 11 far 2 50 5 - 5.1-22.3 HA THR 102 - QE MET 59 far 0 93 0 - 6.4-9.9 HB THR 102 - QE MET 11 far 0 61 0 - 6.9-21.0 HA LYS 93 - QE MET 59 far 0 99 0 - 7.5-9.1 HA THR 102 - QE MET 11 far 0 52 0 - 7.7-23.3 HA PHE 67 - QE MET 59 far 0 68 0 - 9.9-13.0 Violated in 1 structures by 0.01 A. Peak 10401 from aliabs.peaks (4.02, 2.01, 17.26 ppm; 3.47 A): 1 out of 10 assignments used, quality = 0.96: HB THR 107 + QE MET 59 OK 96 97 100 99 1.8-3.4 9249=75, 2.1/10406=51...(21) HB2 SER 103 - QE MET 59 far 0 100 0 - 4.7-6.9 HA VAL 63 - QE MET 59 far 0 100 0 - 6.2-8.1 HA LEU 69 - QE MET 59 far 0 98 0 - 6.3-9.0 HB3 SER 100 - QE MET 11 far 0 60 0 - 6.4-26.4 HA VAL 63 - QE MET 11 far 0 60 0 - 8.2-14.8 HB3 SER 100 - QE MET 59 far 0 100 0 - 8.4-11.6 HA MET 113 - QE MET 59 far 0 85 0 - 9.1-12.2 HA LYS 114 - QE MET 59 far 0 89 0 - 9.6-12.3 HB THR 107 - QE MET 11 far 0 56 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 10402 from aliabs.peaks (3.85, 2.01, 17.26 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.93: HA ALA 104 + QE MET 59 OK 93 99 95 100 1.9-4.5 10197=85, 2.1/10405=80...(15) HA LEU 66 - QE MET 59 far 0 90 0 - 6.3-9.4 HB2 SER 100 - QE MET 11 far 0 41 0 - 6.3-25.2 HB2 SER 100 - QE MET 59 far 0 78 0 - 7.6-10.6 HA ALA 104 - QE MET 11 far 0 58 0 - 8.7-20.6 HA MET 68 - QE MET 59 far 0 99 0 - 9.2-11.9 Violated in 1 structures by 0.05 A. Peak 10403 from aliabs.peaks (3.73, 2.01, 17.26 ppm; 4.46 A): 2 out of 8 assignments used, quality = 1.00: HA LEU 108 + QE MET 59 OK 97 99 100 98 2.2-4.7 8369/10409=50, 3473=47...(15) HA THR 107 + QE MET 59 OK 89 90 100 98 4.0-4.7 3.0/10401=80...(19) HA2 GLY 15 - QE MET 11 far 0 52 0 - 5.5-11.1 HA3 GLY 15 - QE MET 11 far 0 40 0 - 6.7-12.1 HA ILE 91 - QE MET 59 far 0 92 0 - 7.4-9.1 QA GLY 2 - QE MET 11 far 0 43 0 - 8.3-25.3 HA3 GLY 15 - QE MET 59 far 0 76 0 - 8.6-18.4 HA2 GLY 15 - QE MET 59 far 0 93 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 10404 from aliabs.peaks (1.61, 2.01, 17.26 ppm; 3.68 A): 3 out of 9 assignments used, quality = 1.00: HG LEU 108 + QE MET 59 OK 96 100 100 96 1.8-3.2 2.1/10408=41...(18) HB2 LEU 97 + QE MET 59 OK 92 100 95 97 2.7-4.6 3.2/9129=43...(25) HB3 LEU 64 + QE MET 59 OK 22 85 30 88 3.6-5.8 3.1/10409=44...(18) HD2 LYS 61 - QE MET 11 poor 14 54 60 42 1.9-21.8 8008/8007=13...(6) HD3 LYS 61 - QE MET 11 poor 10 52 50 40 2.3-21.0 3.0/10946=13...(6) HD2 LYS 61 - QE MET 59 far 0 95 0 - 8.3-11.5 HB2 LEU 66 - QE MET 59 far 0 63 0 - 8.3-11.3 HD3 LYS 61 - QE MET 59 far 0 93 0 - 8.7-11.5 HB2 LEU 97 - QE MET 11 far 0 61 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 10405 from aliabs.peaks (1.28, 2.01, 17.26 ppm; 3.01 A): 1 out of 12 assignments used, quality = 0.79: QB ALA 104 + QE MET 59 OK 79 87 95 96 2.4-5.0 9200=68, 2.1/10402=49...(16) HG3 LYS 61 - QE MET 11 far 8 51 15 - 2.6-20.4 HB3 LEU 97 - QE MET 59 far 5 95 5 - 3.8-5.1 HG2 LYS 61 - QE MET 11 far 4 41 10 - 2.0-19.8 QG2 THR 102 - QE MET 59 far 0 99 0 - 5.9-8.7 QG2 THR 99 - QE MET 59 far 0 98 0 - 6.4-9.9 QG2 THR 102 - QE MET 11 far 0 58 0 - 7.1-18.6 QB ALA 104 - QE MET 11 far 0 47 0 - 7.6-18.5 HG3 LYS 61 - QE MET 59 far 0 92 0 - 7.7-10.5 HG2 LYS 61 - QE MET 59 far 0 78 0 - 7.9-10.7 QG2 THR 99 - QE MET 11 far 0 58 0 - 8.1-22.2 HG3 LYS 24 - QE MET 11 far 0 30 0 - 8.6-20.4 Violated in 8 structures by 0.14 A. Peak 10406 from aliabs.peaks (1.19, 2.01, 17.26 ppm; 3.29 A): 2 out of 12 assignments used, quality = 0.75: QG2 THR 107 + QE MET 59 OK 67 71 100 94 1.8-2.2 2.1/10401=60...(23) HB3 LEU 108 + QE MET 59 OK 25 100 35 71 3.7-5.4 3.2/10408=26...(12) QD1 LEU 69 - QE MET 59 poor 19 97 20 - 3.1-5.6 QG2 THR 18 - QE MET 11 far 0 60 0 - 6.7-12.3 HG12 ILE 56 - QE MET 11 far 0 61 0 - 7.5-18.8 QD1 LEU 26 - QE MET 59 far 0 99 0 - 7.6-10.1 HG13 ILE 56 - QE MET 11 far 0 57 0 - 7.7-19.0 QG2 THR 107 - QE MET 11 far 0 36 0 - 7.9-14.0 QD1 LEU 26 - QE MET 11 far 0 59 0 - 8.1-17.7 HB2 LEU 72 - QE MET 59 far 0 99 0 - 8.5-10.8 HG12 ILE 56 - QE MET 59 far 0 100 0 - 8.7-12.9 QG2 THR 18 - QE MET 59 far 0 99 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 10407 from aliabs.peaks (0.88, 2.01, 17.26 ppm; 2.73 A): 3 out of 11 assignments used, quality = 0.96: QD1 LEU 97 + QE MET 59 OK 81 93 95 91 1.7-5.2 9129=33, 9027/10097=30...(28) QG2 ILE 101 + QE MET 59 OK 63 97 75 88 1.8-4.6 10181/9200=32...(20) QD1 ILE 101 + QE MET 59 OK 45 95 60 80 1.8-5.4 2.1/10132=20...(20) QD1 LEU 64 - QE MET 59 far 14 95 15 - 2.4-5.2 QG2 ILE 101 - QE MET 11 far 0 56 0 - 5.1-16.8 QD1 ILE 101 - QE MET 11 far 0 54 0 - 5.7-18.4 QG2 ILE 56 - QE MET 59 far 0 98 0 - 6.1-8.3 QG2 ILE 56 - QE MET 11 far 0 58 0 - 7.7-15.6 QD1 LEU 97 - QE MET 11 far 0 52 0 - 8.2-15.2 QG2 ILE 83 - QE MET 59 far 0 90 0 - 8.4-10.1 QG2 ILE 136 - QE MET 59 far 0 95 0 - 8.9-10.1 Violated in 1 structures by 0.01 A. Peak 10408 from aliabs.peaks (0.74, 2.01, 17.26 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.95: QD2 LEU 108 + QE MET 59 OK 80 93 100 85 1.8-3.6 10170=31, 2.1/10232=21...(18) QD1 LEU 108 + QE MET 59 OK 76 83 100 92 2.0-4.0 9196/9200=47...(20) QG2 VAL 73 - QE MET 59 far 0 63 0 - 6.2-8.2 QD1 LEU 72 - QE MET 59 far 0 71 0 - 6.8-10.4 Violated in 1 structures by 0.01 A. Peak 10409 from aliabs.peaks (0.65, 2.01, 17.26 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 64 + QE MET 59 OK 99 100 100 100 2.0-4.9 11013=65, 8374/3.4=61...(27) QD1 ILE 56 - QE MET 11 far 0 61 0 - 6.9-17.2 QD1 ILE 56 - QE MET 59 far 0 100 0 - 7.7-10.5 QD2 LEU 79 - QE MET 59 far 0 96 0 - 8.1-10.4 HB3 LEU 116 - QE MET 59 far 0 73 0 - 8.2-13.1 Violated in 4 structures by 0.07 A. Peak 10410 from aliabs.peaks (0.88, 2.40, 32.36 ppm; 3.23 A): 9 out of 12 assignments used, quality = 1.00: QD1 LEU 97 + HG3 MET 59 OK 80 91 90 98 2.0-6.0 9129/3.4=36, ~10627=24...(34) QD1 LEU 97 + HG2 MET 59 OK 77 92 85 98 1.8-5.0 9129/3.4=36, ~10627=24...(35) QD1 ILE 101 + HG3 MET 59 OK 74 92 85 94 1.9-6.4 9181=43, 9181/1.8=22...(37) QG2 ILE 101 + HG3 MET 59 OK 53 95 60 93 1.9-6.1 10140/3.7=30...(34) QD2 LEU 97 + HG2 MET 59 OK 49 60 85 96 1.8-5.1 10627/3.0=49, 8378=26...(25) QD1 ILE 101 + HG2 MET 59 OK 44 93 50 94 1.8-7.5 9181/1.8=34, 9181=28...(36) QD2 LEU 97 + HG3 MET 59 OK 43 59 75 97 1.9-5.4 10627/3.0=49, 8378=24...(26) QG2 ILE 101 + HG2 MET 59 OK 35 96 40 93 3.2-7.2 10140/3.7=30...(35) QD1 LEU 64 + HG2 MET 59 OK 26 96 30 92 3.6-6.5 2.1/8374=45, 8378=21...(25) QD1 LEU 64 - HG3 MET 59 far 5 95 5 - 4.1-7.2 QG2 ILE 56 - HG2 MET 59 far 0 97 0 - 5.5-9.0 QG2 ILE 56 - HG3 MET 59 far 0 97 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 10411 from aliabs.peaks (1.34, 4.57, 54.70 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HA MET 59 OK 100 100 100 100 4.0-4.1 2.1/8309=95...(15) Violated in 0 structures by 0.00 A. Peak 10412 from aliabs.peaks (1.23, 2.40, 32.36 ppm; 3.97 A): 4 out of 10 assignments used, quality = 1.00: QG2 THR 107 + HG3 MET 59 OK 93 95 100 98 2.9-4.8 9253=35, ~10401=33...(22) QG2 THR 107 + HG2 MET 59 OK 90 96 95 99 1.9-5.0 10916/8374=47, 9253=36...(22) HG12 ILE 101 + HG3 MET 59 OK 68 99 70 97 2.0-6.9 2.1/9181=49...(30) HG12 ILE 101 + HG2 MET 59 OK 44 100 45 97 2.4-8.2 10132/3.4=38, ~9181=33...(30) HG12 ILE 58 - HG2 MET 59 far 0 95 0 - 6.4-10.1 HG2 LYS 61 - HG3 MET 59 far 0 64 0 - 6.7-9.5 HG13 ILE 58 - HG2 MET 59 far 0 85 0 - 6.9-10.2 HG12 ILE 58 - HG3 MET 59 far 0 94 0 - 7.4-9.5 HG2 LYS 61 - HG2 MET 59 far 0 65 0 - 7.9-11.0 HG13 ILE 58 - HG3 MET 59 far 0 84 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 10413 from aliabs.peaks (1.33, 2.40, 32.36 ppm; 3.99 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 60 + HG3 MET 59 OK 93 98 100 95 2.4-4.4 10177/9181=41, 8328=39...(13) QB ALA 60 + HG2 MET 59 OK 83 99 90 94 2.9-5.0 8328/1.8=42, 8328=36...(12) Violated in 1 structures by 0.01 A. Peak 10414 from aliabs.peaks (0.77, 2.40, 32.36 ppm; 5.04 A): 4 out of 10 assignments used, quality = 1.00: QD2 LEU 108 + HG2 MET 59 OK 98 99 100 99 2.4-5.9 10170/3.4=85, ~10408=29...(18) QD2 LEU 108 + HG3 MET 59 OK 87 98 90 99 2.9-6.4 10170/3.4=85, ~10408=29...(16) QD1 LEU 108 + HG2 MET 59 OK 79 100 80 99 3.9-7.4 ~10170=56, 10569/3.4=40...(18) QD1 LEU 108 + HG3 MET 59 OK 49 100 50 98 4.8-6.9 ~10170=56, 10569/3.4=40...(16) QG2 VAL 73 - HG3 MET 59 far 0 99 0 - 8.6-11.9 QG2 VAL 73 - HG2 MET 59 far 0 99 0 - 8.7-11.7 QD1 LEU 72 - HG3 MET 59 far 0 100 0 - 8.9-14.2 QD2 LEU 72 - HG3 MET 59 far 0 72 0 - 9.1-12.7 QD2 LEU 72 - HG2 MET 59 far 0 73 0 - 9.2-11.8 QD1 LEU 72 - HG2 MET 59 far 0 100 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 10415 from aliabs.peaks (0.64, 2.40, 32.36 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.92: QD2 LEU 64 + HG2 MET 59 OK 83 92 90 100 3.6-6.7 8374=87, 11013/3.4=76...(29) QD2 LEU 64 + HG3 MET 59 OK 55 91 60 100 4.1-6.7 8374/1.8=85...(33) QD1 ILE 56 - HG2 MET 59 far 0 97 0 - 7.4-11.5 QD1 ILE 56 - HG3 MET 59 far 0 97 0 - 8.5-11.6 Violated in 6 structures by 0.10 A. Peak 10416 from aliabs.peaks (1.34, 0.57, 16.74 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 60 - QG2 ILE 58 far 0 99 0 - 4.6-5.0 Violated in 20 structures by 1.30 A. Peak 10417 from aliabs.peaks (1.35, 0.54, 10.83 ppm; 3.72 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 60 - QD1 ILE 58 far 0 96 0 - 6.0-7.0 Violated in 20 structures by 2.57 A. Peak 10418 from aliabs.peaks (1.35, 4.43, 57.91 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.61: QB ALA 60 + HA ILE 58 OK 61 90 70 97 6.2-6.4 8320/3.2=66, ~8318=54...(5) Violated in 20 structures by 0.89 A. Peak 10419 from aliabs.peaks (2.21, 0.54, 10.83 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.93: HB3 PRO 57 + QD1 ILE 58 OK 83 93 90 98 5.4-6.9 3.9/1585=75...(12) HB2 GLN 25 + QD1 ILE 58 OK 60 60 100 100 4.7-6.3 9830/8351=96...(4) Violated in 0 structures by 0.00 A. Peak 10420 from aliabs.peaks (3.73, 1.24, 26.45 ppm; 5.78 A): 4 out of 4 assignments used, quality = 0.99: HA2 GLY 15 + HG13 ILE 58 OK 69 92 75 100 2.4-10.9 8285/2.1=49, ~8285=42...(18) HA3 GLY 15 + HG13 ILE 58 OK 68 76 90 100 2.2-12.7 8285/2.1=48, ~8285=41...(18) HA2 GLY 15 + HG12 ILE 58 OK 62 96 65 100 2.6-10.9 8285/2.1=49, ~8285=42...(18) HA3 GLY 15 + HG12 ILE 58 OK 60 81 75 100 2.7-12.7 8285/2.1=48, ~8285=41...(18) Violated in 1 structures by 0.17 A. Peak 10421 from aliabs.peaks (7.18, 1.66, 31.82 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 3.7-5.6 10589/1.8=89...(10) Violated in 3 structures by 0.04 A. Peak 10422 from aliabs.peaks (7.17, 2.19, 31.82 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HB3 PRO 57 OK 100 100 100 100 2.0-5.7 9350=99, 10421/1.8=82...(15) QE TYR 115 - HB2 MET 46 far 0 99 0 - 6.7-8.4 Violated in 2 structures by 0.04 A. Peak 10423 from aliabs.peaks (0.61, 1.80, 27.60 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 66 + HG2 PRO 57 OK 95 97 100 98 2.0-4.4 ~8402=47, 9903/9352=42...(11) QD2 LEU 79 - HG2 PRO 57 far 0 71 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 10424 from aliabs.peaks (0.66, 1.67, 31.76 ppm; 3.93 A): 1 out of 9 assignments used, quality = 0.91: QD2 LEU 64 + HB2 PRO 57 OK 91 91 100 100 1.9-4.4 8267/2.3=73...(35) QD2 LEU 66 - HB2 PRO 57 far 6 63 10 - 4.7-7.4 QD1 ILE 56 - HB2 PRO 57 far 0 85 0 - 5.1-7.5 QD1 LEU 126 - HB VAL 71 far 0 92 0 - 8.3-9.4 HB3 LEU 116 - HB2 PRO 57 far 0 90 0 - 8.9-13.5 HB3 LEU 116 - HB VAL 71 far 0 97 0 - 8.9-10.9 QD2 LEU 64 - HB VAL 71 far 0 98 0 - 9.2-9.8 QD2 LEU 66 - HB VAL 71 far 0 71 0 - 9.3-10.2 QD2 LEU 79 - HB2 PRO 57 far 0 61 0 - 9.6-12.4 Violated in 1 structures by 0.02 A. Peak 10425 from aliabs.peaks (0.90, 4.42, 62.46 ppm; 5.47 A): 2 out of 7 assignments used, quality = 0.99: QG2 ILE 56 + HA PRO 57 OK 99 99 100 100 3.7-4.6 10621/3.8=88...(17) HB2 LEU 64 + HA PRO 57 OK 23 76 30 100 5.7-7.7 ~10424=61, ~10593=61...(17) QD1 LEU 97 - HA PRO 57 far 10 100 10 - 6.3-12.0 QD1 LEU 64 - HA PRO 57 far 0 63 0 - 6.5-8.1 QG2 ILE 101 - HA PRO 57 far 0 100 0 - 7.7-11.0 QD1 ILE 101 - HA PRO 57 far 0 100 0 - 7.7-12.2 QD2 LEU 29 - HA PRO 57 far 0 63 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 10426 from aliabs.peaks (0.63, 4.42, 62.46 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.84: QD2 LEU 64 + HA PRO 57 OK 74 78 95 100 4.3-6.0 10593/2.3=72...(20) QD1 ILE 56 + HA PRO 57 OK 39 89 45 98 5.2-6.6 1479/4.8=47...(14) Violated in 5 structures by 0.06 A. Peak 10427 from aliabs.peaks (0.57, 4.42, 62.46 ppm; 5.53 A): 2 out of 2 assignments used, quality = 0.83: QG2 ILE 58 + HA PRO 57 OK 61 100 100 61 5.3-5.6 2.1/1554=30, ~10419=27...(5) QD1 ILE 58 + HA PRO 57 OK 55 68 100 81 3.7-5.4 1585/3.6=42, 3.2/1554=26...(7) Violated in 0 structures by 0.00 A. Peak 10428 from aliabs.peaks (1.09, 0.65, 10.93 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 26 + QD1 ILE 56 OK 99 99 100 100 2.0-3.7 10595=100, 2.1/10597=79...(44) Violated in 0 structures by 0.00 A. Peak 10429 from aliabs.peaks (4.02, 0.89, 17.29 ppm; 3.46 A): 3 out of 14 assignments used, quality = 0.99: HA VAL 63 + QG2 ILE 56 OK 92 100 100 92 2.6-3.7 8284/10135=43...(18) HB THR 107 + QG2 ILE 101 OK 87 99 95 93 2.7-4.5 3403/9169=47...(13) HB2 SER 103 + QG2 ILE 101 OK 25 97 45 57 3.8-5.7 10217/9225=22...(10) HB3 SER 100 - QG2 ILE 101 far 0 97 0 - 6.1-7.1 HB3 SER 138 - QG2 ILE 136 far 0 38 0 - 6.2-6.6 HB2 SER 138 - QG2 ILE 136 far 0 36 0 - 6.6-7.5 HB2 SER 103 - QG2 ILE 136 far 0 56 0 - 7.6-10.3 HA VAL 63 - QG2 ILE 101 far 0 100 0 - 7.9-11.0 HA MET 113 - QG2 ILE 136 far 0 38 0 - 7.9-9.0 HA LYS 114 - QG2 ILE 136 far 0 41 0 - 8.2-10.0 HA LYS 114 - QG2 ILE 56 far 0 78 0 - 8.9-11.4 HA LEU 69 - QG2 ILE 56 far 0 93 0 - 8.9-10.9 HB THR 107 - QG2 ILE 136 far 0 59 0 - 9.0-10.6 HB THR 107 - QG2 ILE 56 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 10430 from aliabs.peaks (6.95, 0.89, 17.29 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.86: QD PHE 23 + QG2 ILE 56 OK 86 99 90 96 2.1-7.2 8261/1481=72...(9) HD2 HIS 10 - QG2 ILE 101 far 0 98 0 - 7.7-27.4 QD TYR 112 - QG2 ILE 136 far 0 41 0 - 7.7-8.7 QD TYR 112 - QG2 ILE 56 far 0 78 0 - 8.0-10.1 QD PHE 38 - QG2 ILE 56 far 0 73 0 - 8.6-11.2 HD2 HIS 10 - QG2 ILE 56 far 0 99 0 - 9.5-21.3 QD TYR 112 - QG2 ILE 101 far 0 77 0 - 9.9-11.2 Violated in 5 structures by 0.24 A. Peak 10431 from aliabs.peaks (7.18, 0.89, 17.29 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 115 + QG2 ILE 56 OK 98 99 100 100 2.2-5.1 9352/10621=68...(16) QD TYR 27 - QG2 ILE 56 far 0 100 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 10432 from aliabs.peaks (2.74, 4.82, 53.04 ppm; 4.87 A): 1 out of 7 assignments used, quality = 0.98: * HB2 ASN 54 + HA ASN 54 OK 98 98 100 100 2.5-3.0 3.0=100 HB3 PHE 43 - HA ASN 54 lone 0 98 25 1 3.7-8.9 HE2 LYS 114 - HA ASN 54 far 0 81 0 - 7.7-14.9 HB3 ASP 16 - HA ASN 54 far 0 98 0 - 8.4-18.6 HB3 ASP 13 - HA ASN 54 far 0 72 0 - 8.6-24.5 HB3 ASP 40 - HA ASN 54 far 0 95 0 - 9.4-16.2 HB3 MET 46 - HA ASN 54 far 0 78 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 10433 from aliabs.peaks (2.84, 4.82, 53.04 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ASN 54 + HA ASN 54 OK 98 98 100 100 2.3-3.0 3.0=100 HB2 ASP 40 - HA ASN 54 far 0 83 0 - 8.3-15.5 HE3 LYS 114 - HA ASN 54 far 0 67 0 - 8.5-15.7 Violated in 0 structures by 0.00 A. Peak 10434 from aliabs.peaks (4.82, 4.82, 53.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HA ASN 54 + HA ASN 54 OK 98 98 - 100 Peak 10435 from aliabs.peaks (3.62, 4.82, 53.04 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 12 - HA ASN 54 far 0 86 0 - 7.4-28.1 Violated in 20 structures by 17.36 A. Peak 10436 from aliabs.peaks (1.95, 4.82, 53.04 ppm; 5.02 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 52 - HA ASN 54 poor 14 83 80 22 4.4-6.2 10447/3.0=9, ~3622=8...(4) HG2 PRO 12 - HA ASN 54 far 5 96 5 - 5.4-26.7 HG2 PRO 52 - HA ASN 54 far 0 84 0 - 6.0-8.7 HB3 MET 11 - HA ASN 54 far 0 95 0 - 7.9-28.8 Violated in 15 structures by 0.35 A. Peak 10437 from aliabs.peaks (1.67, 4.82, 53.04 ppm; 4.82 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 26 - HA ASN 54 far 0 76 0 - 8.7-14.8 HG LEU 26 - HA ASN 54 far 0 74 0 - 9.2-13.2 HB2 LYS 114 - HA ASN 54 far 0 84 0 - 9.4-13.0 Violated in 20 structures by 4.43 A. Peak 10438 from aliabs.peaks (1.59, 4.82, 53.04 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 66 - HA ASN 54 far 0 89 0 - 9.8-14.2 Violated in 20 structures by 5.50 A. Peak 10439 from aliabs.peaks (4.80, 2.74, 39.16 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.85: * HA ASN 54 + HB2 ASN 54 OK 85 85 100 100 2.5-3.0 3.0=100 HA ASN 54 - HB3 ASP 40 far 0 67 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 10440 from aliabs.peaks (4.80, 2.84, 39.16 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.85: * HA ASN 54 + HB3 ASN 54 OK 85 85 100 100 2.3-3.0 3.0=100 HA ASN 54 - HB2 ASP 40 far 0 43 0 - 8.3-15.5 Violated in 0 structures by 0.00 A. Peak 10441 from aliabs.peaks (2.84, 2.84, 39.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASN 54 + HB3 ASN 54 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 53 53 - 100 HB2 ASP 40 + HB2 ASP 40 OK 45 45 - 100 Peak 10442 from aliabs.peaks (2.73, 2.84, 39.16 ppm; 2.95 A): 2 out of 9 assignments used, quality = 0.99: HB2 ASN 54 + HB3 ASN 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 ASP 40 + HB2 ASP 40 OK 46 46 100 100 1.8-1.8 1.8=100 HB3 PHE 43 - HB3 ASN 54 far 0 98 0 - 6.4-11.3 HB3 ASP 137 - HB2 ASN 139 far 0 45 0 - 6.7-7.1 HB3 PHE 43 - HB2 ASP 40 far 0 55 0 - 7.0-8.0 HE2 LYS 114 - HB3 ASN 54 far 0 65 0 - 7.2-15.7 HB3 ASP 16 - HB3 ASN 54 far 0 99 0 - 7.7-20.5 HB2 ASN 84 - HB2 ASN 139 far 0 59 0 - 8.3-9.7 HB3 ASP 13 - HB3 ASN 54 far 0 92 0 - 9.7-24.9 Violated in 0 structures by 0.00 A. Peak 10444 from aliabs.peaks (2.83, 2.74, 39.16 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASN 54 + HB2 ASN 54 OK 97 97 100 100 1.8-1.8 1.8=100 HB2 ASP 40 + HB3 ASP 40 OK 83 83 100 100 1.8-1.8 1.8=100 HE3 LYS 114 - HB2 ASN 54 far 0 92 0 - 7.3-15.0 Violated in 0 structures by 0.00 A. Peak 10445 from aliabs.peaks (2.74, 2.74, 39.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 54 + HB2 ASN 54 OK 100 100 - 100 HB3 ASP 40 + HB3 ASP 40 OK 82 82 - 100 HB3 TYR 70 + HB3 TYR 70 OK 48 48 - 100 Peak 10446 from aliabs.peaks (2.02, 2.74, 39.16 ppm; 4.93 A): 2 out of 12 assignments used, quality = 0.89: HB3 GLU 37 + HB3 ASP 40 OK 84 86 100 98 5.0-5.7 3.0/883=53, ~757=41...(12) HB2 GLU 37 + HB3 ASP 40 OK 33 85 40 98 5.4-6.4 3.0/883=53, ~757=41...(13) HG3 PRO 52 - HB2 ASN 54 poor 16 81 20 - 4.7-7.8 QE MET 11 - HB2 ASN 54 far 3 68 5 - 3.2-23.6 HB3 ARG 124 - HB3 TYR 70 far 0 30 0 - 7.7-11.5 QE MET 113 - HB3 TYR 70 far 0 47 0 - 8.8-11.9 QE MET 11 - HB3 ASP 40 far 0 52 0 - 9.2-29.2 HB3 LYS 34 - HB3 ASP 40 far 0 81 0 - 9.3-10.1 QE MET 59 - HB3 TYR 70 far 0 52 0 - 9.6-12.8 HB2 PRO 33 - HB3 ASP 40 far 0 69 0 - 9.7-12.0 HB2 GLN 111 - HB3 TYR 70 far 0 32 0 - 9.8-11.0 HB3 LYS 34 - HB3 TYR 70 far 0 55 0 - 9.9-12.0 Violated in 12 structures by 0.17 A. Peak 10447 from aliabs.peaks (1.92, 2.74, 39.16 ppm; 5.84 A): 3 out of 8 assignments used, quality = 0.85: HB3 PRO 52 + HB2 ASN 54 OK 67 96 90 78 4.1-6.9 ~11659=53, 10436/3.0=26...(9) HB3 LEU 69 + HB3 TYR 70 OK 40 43 100 93 3.7-5.1 6706/3.6=75...(7) QE MET 68 + HB3 TYR 70 OK 24 55 45 98 6.6-7.4 8520/8504=87...(4) HG2 PRO 52 - HB2 ASN 54 far 14 95 15 - 6.0-8.7 HG3 PRO 12 - HB2 ASN 54 far 5 100 5 - 5.1-27.8 HG2 PRO 12 - HB2 ASN 54 far 4 76 5 - 4.6-26.6 HB3 GLN 111 - HB3 TYR 70 far 0 32 0 - 8.7-11.4 HB3 GLU 122 - HB3 TYR 70 far 0 32 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 10448 from aliabs.peaks (8.61, 2.84, 39.16 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 10449 from aliabs.peaks (8.61, 2.74, 39.16 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.50: H LEU 69 + HB3 TYR 70 OK 29 35 100 84 4.6-5.3 4.0/6712=55, 6720/4.4=35...(8) H LEU 42 + HB3 ASP 40 OK 28 43 100 65 4.6-4.9 3.7/6296=35, 6305/3.3=20...(7) H LEU 72 - HB3 TYR 70 far 0 51 0 - 6.0-6.6 H LEU 42 - HB3 TYR 70 far 0 27 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 10450 from aliabs.peaks (7.40, 1.03, 20.95 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.65: H LYS 114 + QG2 THR 110 OK 65 66 100 99 3.2-4.5 3729/9333=66...(16) H LYS 114 - QG2 VAL 53 far 0 96 0 - 5.9-7.4 H ASP 41 - QG2 VAL 53 far 0 87 0 - 8.4-10.3 Violated in 2 structures by 0.01 A. Peak 10451 from aliabs.peaks (1.53, 1.04, 21.00 ppm; 4.37 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 55 - QG2 VAL 53 far 2 37 5 - 4.5-8.6 HG3 PRO 57 - QG2 VAL 53 far 0 69 0 - 5.4-8.2 HG3 PRO 57 - QG2 THR 110 far 0 98 0 - 6.1-9.5 QB ALA 135 - QG2 THR 110 far 0 97 0 - 8.0-9.4 HG3 ARG 55 - QG2 THR 110 far 0 60 0 - 8.2-14.1 HB3 LEU 79 - QG2 THR 110 far 0 81 0 - 8.8-10.7 Violated in 20 structures by 1.19 A. Peak 10452 from aliabs.peaks (1.76, 1.04, 21.00 ppm; 6.19 A): 2 out of 10 assignments used, quality = 0.44: HG LEU 66 + QG2 VAL 53 OK 30 73 70 58 4.6-7.7 ~9861=29, 2.1/9862=22...(4) HB3 ARG 55 + QG2 VAL 53 OK 21 52 65 61 5.3-7.7 8249/2.1=45, 2.9/3856=12...(5) HB2 ARG 49 - QG2 VAL 53 poor 10 52 20 - 6.8-8.9 HG3 ARG 140 - QG2 THR 110 far 0 78 0 - 7.4-9.9 HB3 MET 59 - QG2 THR 110 far 0 90 0 - 7.9-11.0 HG LEU 39 - QG2 VAL 53 far 0 67 0 - 8.5-10.5 HB3 ARG 55 - QG2 THR 110 far 0 81 0 - 8.7-13.5 HB ILE 83 - QG2 THR 110 far 0 98 0 - 9.2-10.8 HB ILE 58 - QG2 THR 110 far 0 57 0 - 9.4-12.0 HG LEU 66 - QG2 THR 110 far 0 100 0 - 9.6-11.5 Violated in 3 structures by 0.04 A. Peak 10453 from aliabs.peaks (2.41, 3.27, 50.40 ppm; 5.21 A): 2 out of 4 assignments used, quality = 0.96: QE MET 46 + HD2 PRO 52 OK 94 95 100 99 5.2-5.8 10700/8232=69...(9) HG2 MET 46 + HD2 PRO 52 OK 40 98 45 90 5.7-9.0 10715/3.0=70...(7) HG2 GLN 47 - HD2 PRO 52 far 14 90 15 - 4.1-8.3 HG3 GLN 47 - HD2 PRO 52 far 5 90 5 - 5.5-8.0 Violated in 7 structures by 0.12 A. Peak 10454 from aliabs.peaks (3.80, 3.54, 50.40 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 47 + HD3 PRO 52 OK 99 100 100 100 2.6-4.2 10674/3.0=75...(15) HA3 GLY 50 + HD3 PRO 52 OK 81 81 100 100 2.8-4.6 1.8/9831=67, 3.6/8205=66...(13) Violated in 0 structures by 0.00 A. Peak 10455 from aliabs.peaks (2.40, 3.54, 50.40 ppm; 5.26 A): 4 out of 4 assignments used, quality = 0.99: QE MET 46 + HD3 PRO 52 OK 90 90 100 99 5.3-6.0 10700/8233=63...(9) HG2 GLN 47 + HD3 PRO 52 OK 65 85 80 96 4.3-6.8 3.6/10672=60, ~10678=42...(11) HG3 GLN 47 + HD3 PRO 52 OK 62 85 75 98 4.7-7.2 3.6/10672=60, ~10678=42...(13) HG2 MET 46 + HD3 PRO 52 OK 61 99 65 94 5.1-8.6 10715/3.0=73...(7) Violated in 0 structures by 0.00 A. Peak 10456 from aliabs.peaks (2.41, 4.10, 62.20 ppm; 4.01 A): 4 out of 6 assignments used, quality = 0.98: QE MET 46 + HA PRO 52 OK 83 97 100 86 3.1-4.5 10687/3.6=37, 10694=29...(9) HG2 GLN 47 + HA PRO 52 OK 64 95 70 96 4.1-5.2 3.6/8174=50, 10680=38...(14) HG2 MET 46 + HA PRO 52 OK 49 96 65 79 2.7-6.1 10715/2.3=44...(12) HG3 GLN 47 + HA PRO 52 OK 32 95 35 96 4.5-5.6 3.6/8174=50...(14) HG2 MET 11 - HA PRO 52 far 0 63 0 - 6.2-33.5 HB3 PRO 118 - HA PRO 52 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10457 from aliabs.peaks (3.81, 4.10, 62.20 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 47 + HA PRO 52 OK 99 99 100 100 1.9-2.6 8174=98, 10674/2.3=85...(16) HA3 GLY 50 - HA PRO 52 far 0 99 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 10458 from aliabs.peaks (3.82, 2.05, 32.05 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 47 + HB2 PRO 52 OK 97 97 100 100 2.0-3.2 10674=95, 8174/2.3=75...(17) HA3 GLY 50 - HB2 PRO 52 far 10 100 10 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 10459 from aliabs.peaks (2.33, 4.10, 62.20 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 47 + HA PRO 52 OK 99 99 100 100 2.8-4.1 2.9/8174=76, ~10678=49...(16) HB2 GLN 47 + HA PRO 52 OK 63 63 100 100 1.9-2.9 2.9/8174=76, ~10674=49...(13) Violated in 0 structures by 0.00 A. Peak 10460 from aliabs.peaks (2.04, 0.97, 18.95 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.96: HB2 PRO 52 + QG2 THR 51 OK 96 96 100 100 5.3-5.6 3.0/8214=90, 3.0/8215=83...(12) HG3 GLU 122 - QG2 THR 51 far 0 60 0 - 7.6-11.3 Violated in 20 structures by 0.20 A. Peak 10461 from aliabs.peaks (1.91, 0.97, 18.95 ppm; 5.72 A): 3 out of 4 assignments used, quality = 0.99: HB2 PRO 118 + QG2 THR 51 OK 84 92 95 96 4.8-6.6 11511/8216=54...(10) HB3 PRO 52 + QG2 THR 51 OK 78 78 100 100 6.0-6.2 3.0/8214=96, 3.0/8215=92...(8) HG2 PRO 52 + QG2 THR 51 OK 76 76 100 100 5.9-6.1 2.3/8214=100...(8) HB3 GLN 111 - QG2 THR 51 far 0 89 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 10462 from aliabs.peaks (3.20, 0.97, 18.95 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.95: HG3 MET 46 + QG2 THR 51 OK 93 93 100 100 3.8-4.9 3.3/10700=67, ~10695=58...(12) HB3 TYR 117 + QG2 THR 51 OK 21 92 50 46 4.5-7.4 4.5/8213=24...(5) HD2 ARG 55 - QG2 THR 51 far 0 100 0 - 8.3-13.9 HD3 ARG 55 - QG2 THR 51 far 0 100 0 - 8.5-14.2 HA LEU 39 - QG2 THR 51 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 10463 from aliabs.peaks (4.27, 0.97, 18.95 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.89: HA2 GLY 50 + QG2 THR 51 OK 82 93 90 98 4.2-4.8 3.6/6489=59...(10) HA ARG 49 + QG2 THR 51 OK 39 100 40 99 4.4-5.1 3.6/8192=44...(11) HA PRO 118 - QG2 THR 51 far 0 60 0 - 6.0-7.8 Violated in 20 structures by 0.29 A. Peak 10464 from aliabs.peaks (1.99, 4.25, 44.44 ppm; 6.55 A): 1 out of 1 assignment used, quality = 0.85: HG3 PRO 52 + HA2 GLY 50 OK 85 99 85 100 4.8-7.6 2.3/9831=99, 2.3/8230=98...(13) Violated in 15 structures by 0.45 A. Peak 10465 from aliabs.peaks (1.93, 4.25, 44.44 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: HG2 PRO 52 + HA2 GLY 50 OK 99 99 100 100 4.9-7.0 2.3/9831=100...(14) HB3 PRO 52 + HA2 GLY 50 OK 25 99 25 100 6.9-8.8 3.0/9831=97, 3.0/8230=95...(14) HB2 PRO 118 - HA2 GLY 50 far 0 100 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 10466 from aliabs.peaks (0.96, 4.27, 55.41 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 51 + HA ARG 49 OK 97 97 100 100 4.4-5.1 11393/3.0=72...(11) Violated in 0 structures by 0.00 A. Peak 10467 from aliabs.peaks (0.96, 1.74, 30.11 ppm; 5.83 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 51 + HB2 ARG 49 OK 99 99 100 100 1.9-3.8 11393=94, 8226/3.0=92...(13) QG2 ILE 91 - HB3 ARG 109 far 0 30 0 - 6.9-9.3 QG1 VAL 53 - HB2 ARG 49 far 0 68 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 10468 from aliabs.peaks (0.95, 1.36, 30.11 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.89: QG2 THR 51 + HB3 ARG 49 OK 89 89 100 100 2.4-4.5 11393/1.8=73...(12) QG1 VAL 53 - HB3 ARG 49 far 0 90 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 10469 from aliabs.peaks (4.22, 1.61, 25.35 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 45 + HG3 LYS 48 OK 100 100 100 100 2.3-5.2 1020/2.9=86, 8186/1.8=76...(15) HA PHE 43 - HG3 LYS 48 far 0 71 0 - 7.6-9.6 HA PHE 67 - HG3 LYS 34 far 0 60 0 - 8.5-11.2 Violated in 5 structures by 0.06 A. Peak 10470 from aliabs.peaks (3.53, 3.81, 59.57 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 52 + HA GLN 47 OK 99 99 100 100 2.6-4.2 3.0/10674=94...(16) HB2 PHE 45 - HA GLN 47 far 0 99 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10471 from aliabs.peaks (3.25, 3.81, 59.57 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.94: HD2 PRO 52 + HA GLN 47 OK 94 95 100 100 2.9-4.4 3.0/10674=82...(16) Violated in 0 structures by 0.00 A. Peak 10472 from aliabs.peaks (2.06, 3.81, 59.57 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 52 + HA GLN 47 OK 99 100 100 99 2.0-3.2 2.3/8174=65, 10458=64...(17) HD2 ARG 49 - HA GLN 47 far 0 71 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 10473 from aliabs.peaks (1.90, 3.81, 59.57 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HB3 LYS 48 - HA GLN 47 far 0 81 0 - 5.5-5.7 HB2 LYS 48 - HA GLN 47 far 0 65 0 - 6.4-6.6 Violated in 20 structures by 1.38 A. Peak 10474 from aliabs.peaks (1.89, 2.36, 28.08 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.82: HB3 LYS 48 + HB2 GLN 47 OK 82 87 95 99 5.5-6.1 3.8/1108=71...(16) HB2 LYS 48 - HB2 GLN 47 far 0 73 0 - 6.6-7.3 Violated in 20 structures by 0.58 A. Peak 10475 from aliabs.peaks (2.07, 2.36, 28.08 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.95: HB2 PRO 52 + HB2 GLN 47 OK 95 95 100 100 1.9-3.0 10472/2.9=85...(30) HD2 ARG 49 - HB2 GLN 47 far 0 92 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 10476 from aliabs.peaks (4.16, 2.36, 28.08 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 44 - HB2 GLN 47 poor 20 100 20 - 5.7-6.9 HB2 SER 44 - HB2 GLN 47 far 0 100 0 - 6.4-7.5 Violated in 20 structures by 0.63 A. Peak 10477 from aliabs.peaks (4.09, 2.42, 33.14 ppm; 4.33 A): 2 out of 6 assignments used, quality = 0.97: HA PRO 52 + HG2 GLN 47 OK 87 90 100 96 4.1-5.2 8174/3.6=55, ~10678=32...(15) HA PRO 52 + HG3 GLN 47 OK 78 90 90 96 4.5-5.6 8174/3.6=55, ~10678=32...(15) HA LEU 132 - HG3 GLN 133 far 0 95 0 - 7.0-7.3 HA LEU 132 - HG2 GLN 133 far 0 96 0 - 7.7-7.9 HA VAL 53 - HG2 GLN 47 far 0 99 0 - 7.9-9.4 HA VAL 53 - HG3 GLN 47 far 0 99 0 - 8.4-9.9 Violated in 8 structures by 0.04 A. Peak 10478 from aliabs.peaks (8.41, 2.42, 18.74 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.73: H TYR 117 + QE MET 46 OK 73 99 80 92 2.9-6.6 9390/10696=61...(8) Violated in 14 structures by 0.54 A. Peak 10479 from aliabs.peaks (8.12, 2.42, 18.74 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + QE MET 46 OK 100 100 100 100 3.4-4.3 3.0/10696=98...(13) Violated in 0 structures by 0.00 A. Peak 10481 from aliabs.peaks (2.82, 2.42, 18.74 ppm; 4.53 A): 0 out of 3 assignments used, quality = 0.00: HE3 LYS 114 - QE MET 46 far 15 100 15 - 3.2-7.1 HB3 ASN 54 - QE MET 46 far 0 76 0 - 6.5-9.6 HB3 ASP 41 - QE MET 46 far 0 76 0 - 9.0-10.1 Violated in 19 structures by 1.19 A. Peak 10482 from aliabs.peaks (2.95, 2.42, 18.74 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: HB2 TYR 115 + QE MET 46 OK 100 100 100 100 1.9-4.2 2.9/10696=85...(15) HB2 TYR 119 - QE MET 46 far 0 93 0 - 5.7-9.0 HE2 LYS 48 - QE MET 46 far 0 100 0 - 7.8-11.4 HE3 LYS 48 - QE MET 46 far 0 100 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 10483 from aliabs.peaks (3.11, 2.42, 18.74 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 119 - QE MET 46 far 0 98 0 - 6.9-9.5 Violated in 20 structures by 3.54 A. Peak 10485 from aliabs.peaks (4.07, 2.42, 18.74 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.99: HA VAL 53 + QE MET 46 OK 98 98 100 100 2.9-4.9 3.2/10699=77...(24) HD3 PRO 118 + QE MET 46 OK 36 87 55 76 3.6-6.0 4.8/10478=31...(12) Violated in 7 structures by 0.03 A. Peak 10486 from aliabs.peaks (4.19, 2.42, 18.74 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.97: HA PHE 43 + QE MET 46 OK 97 99 100 99 3.5-4.4 971/1084=56...(17) HA PHE 45 - QE MET 46 far 0 63 0 - 7.2-7.5 HA GLU 120 - QE MET 46 far 0 68 0 - 8.5-11.4 HA PHE 67 - QE MET 46 far 0 95 0 - 9.7-11.0 HA PHE 38 - QE MET 46 far 0 81 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 10487 from aliabs.peaks (4.36, 2.42, 18.74 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.93: HB THR 51 + QE MET 46 OK 93 100 95 98 3.6-4.8 2.1/10700=77, 8223=69...(10) HA ILE 56 - QE MET 46 far 0 83 0 - 6.7-8.5 HA TYR 70 - QE MET 46 far 0 89 0 - 9.6-11.1 Violated in 12 structures by 0.17 A. Peak 10488 from aliabs.peaks (4.53, 2.42, 18.74 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: HA TYR 115 + QE MET 46 OK 99 100 100 99 1.7-1.9 10277=78, 3.7/8170=38...(15) Violated in 0 structures by 0.00 A. Peak 10489 from aliabs.peaks (2.11, 2.42, 18.74 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.91: HB VAL 53 + QE MET 46 OK 88 89 100 100 3.4-4.2 2.1/10699=82...(20) HG2 PRO 118 + QE MET 46 OK 21 100 35 60 3.4-6.7 2.3/10485=14, 3966=13...(12) HG2 GLN 111 - QE MET 46 far 0 92 0 - 7.4-10.1 HG2 GLU 122 - QE MET 46 far 0 85 0 - 8.4-11.1 HB2 PRO 129 - QE MET 46 far 0 71 0 - 9.6-12.9 Violated in 10 structures by 0.13 A. Peak 10490 from aliabs.peaks (1.66, 2.42, 18.74 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.75: HB2 LYS 114 + QE MET 46 OK 75 97 80 97 3.7-6.2 10258/8170=62...(6) HB2 PRO 57 - QE MET 46 far 0 100 0 - 7.4-10.8 HD3 LYS 48 - QE MET 46 far 0 96 0 - 8.1-10.7 HD2 LYS 48 - QE MET 46 far 0 100 0 - 8.1-10.0 HG LEU 26 - QE MET 46 far 0 60 0 - 9.4-11.5 HB3 LEU 26 - QE MET 46 far 0 93 0 - 9.5-11.4 Violated in 18 structures by 0.45 A. Peak 10491 from aliabs.peaks (1.42, 2.42, 18.74 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.34: HG2 ARG 49 + QE MET 46 OK 34 83 50 83 4.2-6.7 3.0/10693=48...(9) HG LEU 116 - QE MET 46 far 14 95 15 - 4.5-6.3 HD2 LYS 114 - QE MET 46 far 10 99 10 - 4.8-7.1 HG2 LYS 48 - QE MET 46 far 0 68 0 - 7.2-10.3 Violated in 18 structures by 0.77 A. Peak 10492 from aliabs.peaks (1.02, 2.42, 18.74 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 53 + QE MET 46 OK 99 100 100 99 1.8-2.2 2.1/10493=43...(22) QD2 LEU 116 - QE MET 46 far 0 97 0 - 4.0-6.2 QD1 LEU 116 - QE MET 46 far 0 87 0 - 5.4-6.8 QG2 THR 110 - QE MET 46 far 0 83 0 - 6.9-8.0 QD2 LEU 69 - QE MET 46 far 0 100 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 10493 from aliabs.peaks (0.92, 2.42, 18.74 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.85: QG1 VAL 53 + QE MET 46 OK 85 85 100 100 3.7-4.3 2.1/10699=90...(22) QG2 ILE 56 - QE MET 46 far 0 63 0 - 6.5-8.7 Violated in 19 structures by 0.18 A. Peak 10494 from aliabs.peaks (0.54, 2.42, 18.74 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 42 + QE MET 46 OK 95 96 100 99 2.9-4.2 10279/10488=52...(17) Violated in 4 structures by 0.03 A. Peak 10495 from aliabs.peaks (0.35, 2.42, 18.74 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + QE MET 46 OK 100 100 100 100 3.9-5.1 2.1/10701=99, ~8151=55...(15) HG2 LYS 123 - QE MET 46 far 0 97 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 10496 from aliabs.peaks (1.02, 2.40, 34.70 ppm; 5.64 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 3.1-4.8 10699/3.3=99...(29) QD2 LEU 116 + HG2 MET 46 OK 34 98 35 98 4.7-8.2 8143/10708=74...(17) QD1 LEU 116 - HG2 MET 46 far 0 85 0 - 6.7-10.1 HG3 LYS 114 - HG2 MET 46 far 0 60 0 - 6.9-11.5 QD2 LEU 69 - HG2 MET 46 far 0 100 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 10497 from aliabs.peaks (1.02, 2.72, 31.74 ppm; 5.06 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 3.7-5.2 10699/1085=90...(19) QD2 LEU 116 + HB3 MET 46 OK 22 98 30 75 5.3-7.4 10232/1085=44...(8) HG3 LYS 114 - HB3 MET 46 far 0 60 0 - 6.6-10.8 QD1 LEU 116 - HB3 MET 46 far 0 85 0 - 7.8-9.4 QG2 THR 110 - HB3 MET 46 far 0 85 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 10498 from aliabs.peaks (1.03, 2.19, 31.74 ppm; 5.88 A): 4 out of 12 assignments used, quality = 1.00: QG2 VAL 53 + HB2 MET 46 OK 99 99 100 100 3.2-5.0 10699/1084=99...(15) QD2 LEU 69 + HB3 PRO 57 OK 65 91 80 90 4.8-8.2 8464/3.0=70...(6) QD2 LEU 116 + HB2 MET 46 OK 42 100 50 83 5.8-8.1 10232/1084=59...(7) QG2 VAL 53 + HB3 PRO 57 OK 41 98 45 92 5.7-8.2 9808/9350=74...(5) HG3 LYS 114 - HB3 PRO 57 poor 18 84 30 70 5.6-9.8 10265/10589=53...(7) QG2 THR 110 - HB3 PRO 57 poor 15 97 55 28 6.0-8.1 4.4/10587=18, 9355/10589=10 QD1 LEU 116 - HB3 PRO 57 far 9 59 15 - 6.1-9.5 HG3 LYS 114 - HB2 MET 46 far 4 85 5 - 6.2-11.2 HB2 LEU 116 - HB2 MET 46 far 0 83 0 - 7.0-10.0 QD1 LEU 116 - HB2 MET 46 far 0 60 0 - 7.1-9.4 QD2 LEU 116 - HB3 PRO 57 far 0 100 0 - 7.4-9.8 HB2 LEU 116 - HB3 PRO 57 far 0 82 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 10499 from aliabs.peaks (0.90, 2.19, 31.74 ppm; 6.80 A): 2 out of 9 assignments used, quality = 0.99: QG2 ILE 56 + HB3 PRO 57 OK 92 92 100 100 4.1-4.8 10621/2.3=93...(27) HB2 LEU 64 + HB3 PRO 57 OK 91 91 100 100 3.2-7.5 ~10424=90, ~10593=90...(37) QD1 ILE 101 - HB3 PRO 57 far 10 96 10 - 6.9-12.1 QG2 ILE 101 - HB3 PRO 57 far 9 95 10 - 7.0-10.8 QD1 LEU 97 - HB3 PRO 57 lone 6 97 55 12 5.7-11.6 1842/10500=10 QG1 VAL 63 - HB3 PRO 57 far 6 62 10 - 6.8-8.6 HB2 LEU 108 - HB3 PRO 57 far 3 70 5 - 7.3-12.0 QD2 LEU 29 - HB3 PRO 57 far 0 82 0 - 8.6-12.2 QG2 ILE 56 - HB2 MET 46 far 0 93 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 10500 from aliabs.peaks (0.65, 2.19, 31.74 ppm; 5.14 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 64 + HB3 PRO 57 OK 100 100 100 100 2.0-5.3 10593/1.8=99...(35) QD1 ILE 56 + HB3 PRO 57 OK 45 99 45 100 5.1-7.5 ~10621=59, ~11009=57...(29) HB3 LEU 116 - HB2 MET 46 far 0 83 0 - 7.4-9.7 QD1 ILE 56 - HB2 MET 46 far 0 100 0 - 8.9-11.4 QD2 LEU 79 - HB2 MET 46 far 0 90 0 - 9.1-11.3 HB3 LEU 116 - HB3 PRO 57 far 0 82 0 - 9.3-13.4 QD2 LEU 64 - HB2 MET 46 far 0 100 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 10501 from aliabs.peaks (0.97, 3.91, 56.95 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 51 + HA MET 46 OK 99 99 100 100 2.6-3.7 8216/8194=65...(16) Violated in 0 structures by 0.00 A. Peak 10502 from aliabs.peaks (6.68, 4.16, 62.77 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 100 0 - 9.0-14.2 HZ PHE 43 - HB2 SER 44 far 0 60 0 - 9.0-10.4 Violated in 20 structures by 4.74 A. Peak 10503 from aliabs.peaks (8.83, 4.16, 62.77 ppm; 4.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 10505 from aliabs.peaks (2.84, 4.16, 62.77 ppm; 5.38 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 40 - HB2 SER 44 far 0 96 0 - 6.3-7.6 HB2 ASP 40 - HB3 SER 44 far 0 96 0 - 7.8-8.6 Violated in 20 structures by 1.21 A. Peak 10506 from aliabs.peaks (6.32, 0.35, 25.42 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 119 + QD2 LEU 42 OK 87 87 100 100 2.8-5.0 10735=99, 8160/2.1=92...(26) QE PHE 38 + QD2 LEU 42 OK 73 76 100 96 2.2-3.8 2.2/8162=49...(16) Violated in 0 structures by 0.00 A. Peak 10507 from aliabs.peaks (8.68, 0.35, 25.42 ppm; 5.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 10508 from aliabs.peaks (8.81, 0.35, 25.42 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.95: H PHE 45 + QD2 LEU 42 OK 95 96 100 99 6.0-6.6 917/3.8=68, ~10740=68...(7) Violated in 18 structures by 0.24 A. Peak 10509 from aliabs.peaks (1.27, 4.47, 57.45 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.86: QG2 THR 102 + HA SER 103 OK 78 81 100 96 3.6-4.5 10187=78, 3371/10186=65...(6) QB ALA 104 + HA SER 103 OK 36 48 100 74 4.2-4.6 3.7/9209=48, 9205=30...(5) QG2 THR 99 - HA SER 103 far 0 81 0 - 7.9-11.8 HB3 LEU 97 - HA SER 103 far 0 80 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 10510 from aliabs.peaks (8.30, 0.70, 22.14 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.63: H LEU 39 + QD2 LEU 39 OK 63 63 100 100 3.3-3.8 4.8=84, 2.9/862=82...(12) H VAL 71 - QD2 LEU 39 far 0 81 0 - 6.1-7.2 H VAL 71 - QD2 LEU 87 far 0 52 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 10511 from aliabs.peaks (2.94, 0.03, 26.33 ppm; 5.84 A): 2 out of 6 assignments used, quality = 1.00: HB3 PHE 67 + QD1 LEU 39 OK 99 99 100 100 2.5-4.3 ~8128=67, 1.8/8115=65...(20) HB3 TYR 27 + QD1 LEU 39 OK 71 71 100 100 4.7-6.2 3.0/8046=97...(14) HB2 ASP 30 - QD1 LEU 39 poor 16 63 25 - 4.9-8.2 HB2 TYR 115 - QD1 LEU 39 far 0 99 0 - 7.3-8.7 HB3 HIS 14 - QD1 LEU 39 far 0 78 0 - 7.5-18.9 HB2 TYR 119 - QD1 LEU 39 far 0 99 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 10513 from aliabs.peaks (8.29, 3.34, 39.24 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.78: H LEU 39 + HB3 PHE 38 OK 78 78 100 100 2.5-4.1 4.4=100 H VAL 71 - HB3 PHE 38 far 3 65 5 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 10514 from aliabs.peaks (8.29, 2.77, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.94: H LEU 39 + HB2 PHE 38 OK 85 85 100 100 2.7-4.2 4.4=100 H LEU 39 + HB3 ASP 40 OK 60 62 100 98 4.7-5.3 6269/3.3=77, ~6279=73...(7) Violated in 0 structures by 0.00 A. Peak 10515 from aliabs.peaks (4.08, 2.02, 30.10 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.96: HA LYS 34 + HB2 GLU 37 OK 83 95 100 87 2.2-3.9 10918/3.0=47, 485=35...(10) HA LYS 34 + HB3 GLU 37 OK 76 96 95 83 3.7-4.8 10918/3.0=47, 485/1.8=31...(7) HD3 PRO 33 - HB2 GLU 37 far 0 98 0 - 7.6-9.0 HD3 PRO 33 - HB3 GLU 37 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 10516 from aliabs.peaks (4.37, 1.73, 28.90 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: HA3 GLY 77 + HB3 GLU 81 OK 94 94 100 100 2.6-4.9 8768/3.0=64, 8773/3.0=63...(22) HA3 GLY 77 + HB2 GLU 81 OK 92 92 100 100 2.8-4.9 8768/3.0=64, 8773/3.0=63...(22) HA ASP 30 - HD2 LYS 36 far 0 89 0 - 9.1-13.8 HA TYR 70 - HB2 GLU 81 far 0 57 0 - 9.4-12.0 HA TYR 70 - HB3 GLU 81 far 0 60 0 - 9.9-12.4 Violated in 2 structures by 0.01 A. Peak 10517 from aliabs.peaks (3.98, 2.10, 32.12 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 127 - HB2 PRO 129 far 0 65 0 - 8.0-10.0 HA MET 113 - HB2 PRO 129 far 0 61 0 - 8.1-10.5 Violated in 20 structures by 3.35 A. Peak 10519 from aliabs.peaks (4.64, 1.96, 31.69 ppm; 6.70 A): 2 out of 5 assignments used, quality = 0.99: HA ASP 32 + HB2 LYS 34 OK 99 100 100 99 6.0-6.6 10798/6164=97, ~8089=24...(4) HA MET 11 + HB3 MET 11 OK 40 40 100 100 2.5-3.0 3.0=100 HA GLN 62 - HB3 PRO 98 far 4 71 5 - 7.0-13.2 HA GLN 62 - HB3 MET 11 far 0 76 0 - 8.3-23.4 HA ASP 16 - HB3 MET 11 far 0 73 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 10520 from aliabs.peaks (4.64, 2.03, 31.69 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 32 + HB2 PRO 33 OK 95 95 100 100 4.8-4.8 423/3.0=88, 425/3.0=88...(16) HA ASP 32 - HB3 LYS 34 far 0 100 0 - 7.0-7.6 Violated in 20 structures by 0.29 A. Peak 10522 from aliabs.peaks (2.40, 1.63, 25.32 ppm; 6.27 A): 5 out of 8 assignments used, quality = 0.95: HG3 GLN 47 + HG3 LYS 48 OK 58 58 100 100 2.8-5.7 9673/3.0=93, 4.9/1183=70...(19) HG2 GLN 47 + HG3 LYS 48 OK 58 58 100 100 3.8-6.1 ~9673=76, 4.9/1183=70...(18) HB3 PRO 33 + HG3 LYS 34 OK 57 57 100 100 3.6-5.8 4.3/6167=98...(27) HG2 MET 46 + HG3 LYS 48 OK 22 80 40 70 6.5-9.5 4.1/11505=23...(8) HG3 GLU 37 + HG3 LYS 34 OK 22 81 55 50 5.0-9.1 9775/4.0=31, ~29=24, 11494/2.9=3 QE MET 46 - HG3 LYS 48 far 0 64 0 - 7.2-9.5 HB3 PRO 118 - HG3 LYS 48 far 0 74 0 - 7.8-12.4 HG2 MET 68 - HG3 LYS 34 far 0 65 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 10523 from aliabs.peaks (2.41, 1.79, 28.26 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.76: HB3 PRO 33 + HD2 LYS 34 OK 76 76 100 100 4.9-5.1 4.3/6169=31, ~11479=25...(41) HB3 PRO 33 - HD3 LYS 34 poor 14 70 20 - 4.8-6.5 HG3 GLU 37 - HD3 LYS 34 far 0 58 0 - 5.5-9.2 HG3 GLU 37 - HD2 LYS 34 far 0 63 0 - 5.5-9.0 Violated in 20 structures by 0.54 A. Peak 10524 from aliabs.peaks (2.20, 1.79, 28.26 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 10525 from aliabs.peaks (4.63, 2.10, 27.24 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.97: HA ASP 32 + HG2 PRO 33 OK 86 96 90 100 4.4-4.5 424/2.3=73, 422/2.3=72...(17) HA ASP 32 + HG3 PRO 33 OK 82 82 100 100 4.4-4.5 424/2.3=73, 422/2.3=72...(17) Violated in 20 structures by 0.32 A. Peak 10526 from aliabs.peaks (4.42, 4.64, 52.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 33 + HA ASP 32 OK 100 100 100 100 4.4-4.4 4.8=100 HA ASP 30 - HA ASP 32 far 0 68 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 10529 from aliabs.peaks (7.09, 0.98, 25.10 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.97: H MET 68 + QD1 LEU 29 OK 93 93 100 100 1.9-4.3 3.6/9779=89...(16) QE PHE 67 + QD1 LEU 29 OK 49 60 90 90 4.6-7.2 4.4/8063=38, 6.1/8407=35...(11) QD TYR 70 - QD1 LEU 29 poor 10 100 30 33 5.4-9.5 2.6/8485=13, 8523/8517=8...(6) Violated in 0 structures by 0.00 A. Peak 10531 from aliabs.peaks (2.47, 1.48, 42.06 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + HB3 LEU 29 OK 99 99 100 100 3.5-5.9 8065/3.1=92, 8066/374=81...(17) HG3 GLU 28 - HB3 LEU 29 far 0 87 0 - 6.2-8.2 Violated in 3 structures by 0.04 A. Peak 10532 from aliabs.peaks (2.38, 0.92, 23.00 ppm; 3.44 A): 2 out of 6 assignments used, quality = 0.88: HG3 GLN 25 + QD2 LEU 29 OK 67 73 100 91 2.0-4.2 3.5/8073=39, 9778/2.1=24...(16) HG2 GLN 25 + QD2 LEU 29 OK 64 100 70 92 2.1-5.4 3.5/8073=39, 9778/2.1=24...(16) HG2 MET 59 - QD2 LEU 29 far 0 81 0 - 6.9-11.9 HG3 MET 59 - QD2 LEU 29 far 0 73 0 - 7.6-12.8 HG3 GLU 37 - QD2 LEU 29 far 0 99 0 - 9.2-13.0 HB ILE 91 - QD2 LEU 29 far 0 60 0 - 9.9-13.0 Violated in 5 structures by 0.05 A. Peak 10533 from aliabs.peaks (2.79, 2.16, 26.52 ppm; 5.66 A): 0 out of 1 assignment used, quality = 0.00: HB2 PHE 38 - HG LEU 29 far 0 76 0 - 8.9-13.1 Violated in 20 structures by 4.83 A. Peak 10534 from aliabs.peaks (1.99, 2.16, 26.52 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 63 - HG LEU 29 far 0 87 0 - 7.5-10.5 HB2 LYS 34 - HG LEU 29 far 0 73 0 - 8.2-11.2 HB ILE 56 - HG LEU 29 far 0 100 0 - 8.6-11.7 Violated in 20 structures by 4.12 A. Peak 10535 from aliabs.peaks (2.42, 3.94, 58.31 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.82: HG2 MET 68 + HA LEU 29 OK 66 99 80 83 3.9-8.7 9915/4.0=52, 8066/372=25...(7) HG3 GLN 25 + HA LEU 29 OK 46 73 75 84 3.6-7.1 8066/372=49...(7) Violated in 1 structures by 0.08 A. Peak 10536 from aliabs.peaks (2.97, 0.92, 23.00 ppm; 4.85 A): 2 out of 6 assignments used, quality = 0.84: HB3 PHE 67 + QD2 LEU 29 OK 78 93 90 93 2.7-6.6 1.8/8068=38, ~8063=33...(13) HB2 ASP 30 + QD2 LEU 29 OK 27 99 30 90 2.9-7.0 3.8/6134=70, ~10922=16...(14) HB3 TYR 27 - QD2 LEU 29 far 15 100 15 - 5.1-6.5 HB2 HIS 14 - QD2 LEU 29 far 0 99 0 - 8.8-17.8 HB2 TYR 115 - QD2 LEU 29 far 0 92 0 - 9.5-11.7 HA VAL 71 - QD2 LEU 29 far 0 93 0 - 9.6-12.8 Violated in 3 structures by 0.05 A. Peak 10537 from aliabs.peaks (4.07, 0.92, 23.00 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 26 + QD2 LEU 29 OK 98 99 100 100 1.8-2.3 8060/2.1=66, 9769/2.1=58...(28) HA GLN 25 + QD2 LEU 29 OK 78 95 90 92 3.3-4.7 10940=34, 201/8073=29...(16) HA LYS 24 - QD2 LEU 29 far 0 87 0 - 6.3-6.7 HA LYS 34 - QD2 LEU 29 far 0 100 0 - 7.5-11.6 HD2 PRO 33 - QD2 LEU 29 far 0 89 0 - 8.1-11.1 HD3 PRO 33 - QD2 LEU 29 far 0 73 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 10538 from aliabs.peaks (2.71, 1.54, 18.21 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.96: HB2 ASN 84 + QB ALA 135 OK 96 96 100 100 3.5-5.1 3.5/8848=86, 3.5/8845=82...(9) HB2 ASP 137 - QB ALA 135 far 0 89 0 - 6.1-7.2 HB3 GLU 120 - QB ALA 135 far 0 95 0 - 9.2-11.9 HB3 CYS 121 - QB ALA 135 far 0 100 0 - 9.8-12.8 Violated in 2 structures by 0.00 A. Peak 10540 from aliabs.peaks (3.04, 2.45, 36.17 ppm; 6.09 A): 1 out of 6 assignments used, quality = 0.93: HB2 TYR 27 + HG3 GLU 28 OK 93 93 100 100 2.8-5.8 1.8/8049=100...(12) HB3 ASP 30 - HG3 GLU 28 far 0 68 0 - 8.5-10.3 HE3 LYS 36 - HG3 GLU 28 far 0 76 0 - 8.6-14.1 HE2 LYS 36 - HG3 GLU 28 far 0 78 0 - 9.1-13.3 HB3 ASP 65 - HG3 GLU 28 far 0 100 0 - 9.2-12.5 HB2 HIS 10 - HG3 GLU 28 far 0 100 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 10541 from aliabs.peaks (0.92, 4.55, 55.40 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 29 + HA GLU 28 OK 100 100 100 100 3.8-5.1 8058=99, 6125/3.6=88...(7) QG1 VAL 63 - HA GLU 28 far 0 95 0 - 7.8-9.3 QG2 ILE 56 - HA GLU 28 far 0 60 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 10542 from aliabs.peaks (1.62, 2.45, 36.17 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.74: HD2 LYS 24 + HG3 GLU 28 OK 74 99 75 99 3.6-6.9 3.0/8054=78...(9) HB3 LEU 26 - HG3 GLU 28 far 0 71 0 - 6.5-8.9 Violated in 6 structures by 0.37 A. Peak 10543 from aliabs.peaks (1.31, 2.45, 36.17 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.89: HG3 LYS 24 + HG3 GLU 28 OK 89 99 90 100 2.2-6.5 1.8/8054=94, 11372=94...(11) Violated in 2 structures by 0.12 A. Peak 10544 from aliabs.peaks (0.95, 4.06, 57.28 ppm; 3.51 A): 2 out of 9 assignments used, quality = 0.88: QD1 LEU 29 + HA LEU 26 OK 73 73 100 99 2.0-3.4 8060=62, 2.1/9769=59...(24) QG2 VAL 63 + HA LEU 26 OK 57 100 60 94 3.2-4.6 8367/2.9=48...(14) QG1 VAL 63 - HA LEU 26 far 8 76 10 - 3.3-5.9 HG3 ARG 35 - HA LEU 26 far 0 98 0 - 5.1-8.9 HG3 ARG 35 - HA LYS 34 far 0 82 0 - 5.1-7.4 HB2 LEU 39 - HA LEU 26 far 0 68 0 - 5.5-7.3 HB2 LEU 39 - HA LYS 34 far 0 52 0 - 7.3-9.4 QD1 LEU 29 - HA LYS 34 far 0 56 0 - 7.7-11.0 QG1 VAL 53 - HA LEU 26 far 0 87 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 10545 from aliabs.peaks (0.91, 4.06, 57.28 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.94: QD2 LEU 29 + HA LEU 26 OK 87 87 100 100 1.8-2.3 2.1/8060=88, 2.1/9769=81...(30) QG2 VAL 80 + HA LEU 132 OK 56 56 100 100 1.7-1.9 8748=99, 8754/2.9=76...(23) QG2 ILE 56 - HA LEU 26 poor 18 90 20 - 4.7-6.7 QG1 VAL 63 - HA LEU 26 poor 14 68 20 - 3.3-5.9 QG2 ILE 136 - HA LEU 132 far 0 50 0 - 6.6-7.1 QD2 LEU 29 - HA LYS 34 far 0 69 0 - 7.5-11.6 HB2 LEU 64 - HA LEU 26 far 0 95 0 - 8.5-9.3 QD1 LEU 97 - HA LEU 26 far 0 97 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 10546 from aliabs.peaks (0.70, 4.06, 57.28 ppm; 5.23 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 39 + HA LEU 26 OK 100 100 100 100 4.1-5.7 8121/3.8=87, ~10905=50...(17) QD2 LEU 66 + HA LEU 26 OK 67 97 75 91 4.9-6.6 9862/3.8=62, 9863/268=49...(8) QD1 ILE 83 + HA LEU 132 OK 45 45 100 100 3.3-4.2 9984/8748=83...(8) QD2 LEU 39 - HA LYS 34 far 0 86 0 - 7.6-8.3 QD1 LEU 87 - HA LEU 132 far 0 30 0 - 9.2-11.3 QD2 LEU 87 - HA LEU 132 far 0 47 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 10547 from aliabs.peaks (0.60, 4.06, 57.28 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 66 + HA LEU 26 OK 86 100 95 91 6.3-7.7 10577/268=60...(5) QD1 LEU 132 + HA LEU 132 OK 55 55 100 100 2.2-2.5 4.0=100 QG2 ILE 58 - HA LEU 26 far 0 63 0 - 8.5-10.7 QG1 VAL 71 - HA LYS 34 far 0 85 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 10548 from aliabs.peaks (7.67, 1.20, 24.08 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.63: H LEU 66 + QD1 LEU 26 OK 63 63 100 100 1.8-3.2 10878/2.1=64...(18) H LEU 97 - QD1 LEU 69 far 0 54 0 - 5.2-6.5 H LEU 66 - QD1 LEU 69 far 0 29 0 - 5.5-6.1 H LEU 97 - QD1 LEU 26 far 0 98 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 10549 from aliabs.peaks (7.32, 1.20, 24.08 ppm; 4.63 A): 3 out of 8 assignments used, quality = 0.98: H PHE 67 + QD1 LEU 26 OK 92 92 100 100 3.3-4.0 8408=81, 11233/2.1=75...(20) QD PHE 43 + QD1 LEU 26 OK 52 73 85 83 3.9-7.5 ~10881=59, ~11219=20...(8) QD TYR 115 + QD1 LEU 26 OK 47 96 90 55 4.2-6.9 4729/10577=16...(8) H PHE 67 - QD1 LEU 69 far 0 48 0 - 6.0-6.6 H ASP 30 - QD1 LEU 26 far 0 90 0 - 6.2-8.3 QD TYR 115 - QD1 LEU 69 far 0 51 0 - 7.1-8.2 H ASP 30 - QD1 LEU 69 far 0 47 0 - 9.3-11.3 H GLU 81 - QD1 LEU 69 far 0 54 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10550 from aliabs.peaks (7.04, 1.20, 24.08 ppm; 5.53 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 67 - QD1 LEU 26 far 0 87 0 - 7.5-8.5 QE PHE 67 - QD1 LEU 69 far 0 44 0 - 7.7-8.9 HZ PHE 67 - QD1 LEU 26 far 0 71 0 - 9.4-10.4 HZ PHE 67 - QD1 LEU 69 far 0 34 0 - 9.5-10.9 Violated in 20 structures by 1.37 A. Peak 10551 from aliabs.peaks (6.94, 1.20, 24.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 23 + QD1 LEU 26 OK 99 100 100 99 2.9-6.8 10555/2.1=83...(12) QD TYR 112 + QD1 LEU 69 OK 53 53 100 100 3.5-4.0 8459/2.1=100...(20) QD TYR 112 - QD1 LEU 26 far 5 97 5 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 10552 from aliabs.peaks (6.80, 1.20, 24.08 ppm; 5.70 A): 0 out of 1 assignment used, quality = 0.00: H LYS 76 - QD1 LEU 69 far 0 49 0 - 8.1-8.6 Violated in 20 structures by 2.66 A. Peak 10553 from aliabs.peaks (4.36, 1.08, 26.57 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 2.0-4.3 10818=96, 10902/2.1=87...(23) HA ILE 56 - QD2 LEU 26 far 9 89 10 - 4.7-6.6 HA ASP 30 - QD2 LEU 26 far 0 60 0 - 7.5-10.3 HA TYR 70 - QD2 LEU 26 far 0 93 0 - 8.2-9.9 HA ASN 96 - QD2 LEU 26 far 0 90 0 - 9.5-12.4 Violated in 1 structures by 0.01 A. Peak 10554 from aliabs.peaks (6.79, 1.08, 26.57 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 112 - QD2 LEU 26 far 0 71 0 - 8.0-9.4 Violated in 20 structures by 4.82 A. Peak 10555 from aliabs.peaks (6.95, 1.08, 26.57 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.74: QD PHE 23 + QD2 LEU 26 OK 74 97 85 89 3.9-7.5 8261/10595=65...(12) QD PHE 38 - QD2 LEU 26 far 4 81 5 - 5.3-7.6 QD TYR 112 - QD2 LEU 26 far 0 71 0 - 7.7-8.8 HD2 HIS 10 - QD2 LEU 26 far 0 97 0 - 8.7-25.5 Violated in 14 structures by 0.53 A. Peak 10556 from aliabs.peaks (7.06, 1.08, 26.57 ppm; 4.02 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 70 - QD2 LEU 26 far 0 76 0 - 6.3-9.0 QE PHE 67 - QD2 LEU 26 far 0 100 0 - 6.4-8.6 Violated in 20 structures by 2.81 A. Peak 10557 from aliabs.peaks (7.33, 1.08, 26.57 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.73: H PHE 67 + QD2 LEU 26 OK 65 65 100 100 1.9-4.6 3.6/10563=70...(21) QD TYR 115 + QD2 LEU 26 OK 22 73 45 66 4.3-6.8 10549/2.1=19...(8) QD PHE 43 - QD2 LEU 26 poor 19 96 20 - 4.6-7.1 H ASP 30 - QD2 LEU 26 far 9 63 15 - 5.5-8.1 Violated in 0 structures by 0.00 A. Peak 10558 from aliabs.peaks (7.67, 1.08, 26.57 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.63: H LEU 66 + QD2 LEU 26 OK 63 63 100 100 1.8-3.1 10548/2.1=85...(18) H LEU 97 - QD2 LEU 26 far 0 98 0 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 10561 from aliabs.peaks (3.84, 1.20, 24.08 ppm; 6.68 A): 5 out of 9 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 26 OK 100 100 100 100 3.7-5.1 2.8/10875=100...(21) HA LYS 36 + QD1 LEU 26 OK 63 76 95 87 5.2-8.2 9790/10907=79...(6) HA LEU 66 + QD1 LEU 69 OK 58 58 100 100 4.1-4.6 8462/2.1=100...(13) HA MET 68 + QD1 LEU 69 OK 37 37 100 100 5.1-5.9 2.9/8441=95, 3.6/6694=82...(17) HA LEU 72 + QD1 LEU 69 OK 27 28 100 97 6.3-6.7 2.9/9876=57, 3.6/9884=54...(9) HA ALA 104 - QD1 LEU 69 poor 9 54 65 26 6.6-8.2 10158/3504=15...(3) HA MET 68 - QD1 LEU 26 far 4 76 5 - 7.2-8.5 HA THR 110 - QD1 LEU 69 far 0 41 0 - 7.9-9.7 HD2 PRO 118 - QD1 LEU 26 far 0 87 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 10562 from aliabs.peaks (4.36, 1.20, 24.08 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.98: HA ASP 65 + QD1 LEU 26 OK 98 98 100 100 1.9-4.4 10901/2.1=62...(22) HA ILE 56 + QD1 LEU 26 OK 29 97 35 85 3.8-6.3 3.0/10584=36...(18) HA TYR 70 - QD1 LEU 69 far 0 55 0 - 5.0-5.8 HA ASP 65 - QD1 LEU 69 far 0 54 0 - 5.4-6.6 HA ASN 96 - QD1 LEU 69 far 0 38 0 - 7.5-8.5 HA TYR 70 - QD1 LEU 26 far 0 99 0 - 9.0-10.0 HA ASN 96 - QD1 LEU 26 far 0 78 0 - 9.2-13.5 HA ILE 56 - QD1 LEU 69 far 0 52 0 - 9.5-10.5 Violated in 15 structures by 0.15 A. Peak 10563 from aliabs.peaks (3.83, 1.08, 26.57 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 26 OK 100 100 100 100 3.7-4.8 2.8/11443=79...(20) HA LYS 36 - QD2 LEU 26 far 3 65 5 - 5.3-7.5 HA MET 68 - QD2 LEU 26 far 0 65 0 - 6.4-9.0 Violated in 5 structures by 0.02 A. Peak 10564 from aliabs.peaks (3.04, 1.20, 24.08 ppm; 4.82 A): 2 out of 7 assignments used, quality = 0.95: HB2 PHE 67 + QD1 LEU 26 OK 91 93 100 98 4.6-5.6 3.7/8408=69...(15) HB3 ASP 65 + QD1 LEU 69 OK 46 58 95 84 3.8-6.8 6666/8441=28...(14) HB3 ASP 65 - QD1 LEU 26 far 15 100 15 - 3.8-6.7 HB2 TYR 27 - QD1 LEU 26 far 4 83 5 - 5.5-7.4 HB2 PHE 67 - QD1 LEU 69 far 0 49 0 - 7.6-8.0 HE2 LYS 36 - QD1 LEU 26 far 0 90 0 - 9.1-12.5 HE3 LYS 36 - QD1 LEU 26 far 0 89 0 - 10.0-12.2 Violated in 1 structures by 0.02 A. Peak 10565 from aliabs.peaks (3.06, 1.08, 26.57 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.84: HB3 ASP 65 + QD2 LEU 26 OK 84 89 95 100 4.3-6.6 3.0/10901=81...(16) HB2 TYR 27 - QD2 LEU 26 far 10 100 10 - 5.3-7.2 HB3 ASP 30 - QD2 LEU 26 far 5 93 5 - 5.4-10.3 Violated in 5 structures by 0.15 A. Peak 10566 from aliabs.peaks (3.38, 1.08, 26.57 ppm; 5.65 A): 2 out of 2 assignments used, quality = 0.93: HD2 PRO 57 + QD2 LEU 26 OK 83 95 100 87 4.0-5.8 8253/10595=51...(12) HD3 PRO 57 + QD2 LEU 26 OK 58 99 70 84 3.6-7.0 8253/10595=35...(12) Violated in 0 structures by 0.00 A. Peak 10567 from aliabs.peaks (3.06, 4.06, 57.28 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: HB2 TYR 27 + HA LEU 26 OK 99 100 100 99 5.5-6.5 6096/3.6=85, 290/2.9=42...(14) HB3 ASP 65 + HA LEU 26 OK 87 89 100 98 4.1-7.0 10565/276=93...(7) HE3 LYS 34 + HA LYS 34 OK 86 86 100 100 2.1-6.2 6.2=100 HE2 LYS 34 + HA LYS 34 OK 85 85 100 100 2.7-6.0 6.2=100 HB3 ASP 30 - HA LEU 26 poor 19 93 20 - 5.8-9.3 HB3 ASP 30 - HA LYS 34 far 4 75 5 - 7.4-10.3 HA2 GLY 78 - HA LEU 132 far 0 37 0 - 8.0-9.8 HB2 TYR 27 - HA LYS 34 far 0 86 0 - 9.5-12.6 HE2 LYS 86 - HA LEU 132 far 0 54 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 10568 from aliabs.peaks (2.45, 1.20, 24.08 ppm; 6.65 A): 4 out of 5 assignments used, quality = 0.91: HB2 ASP 65 + QD1 LEU 26 OK 73 73 100 100 3.5-6.1 3.0/10902=100...(17) HG2 MET 68 + QD1 LEU 69 OK 35 35 100 100 5.8-6.9 4.4/8441=84, 1.8/9914=56...(14) HB2 ASP 65 + QD1 LEU 69 OK 29 35 100 82 5.1-6.3 1.8/10564=34...(6) HG2 MET 68 + QD1 LEU 26 OK 26 73 45 78 6.3-8.0 9915/8075=48...(5) HG3 GLU 28 - QD1 LEU 26 poor 10 100 20 50 6.7-9.5 10855/274=28...(3) Violated in 0 structures by 0.00 A. Peak 10569 from aliabs.peaks (0.92, 1.08, 26.57 ppm; 3.39 A): 3 out of 9 assignments used, quality = 0.99: QD2 LEU 29 + QD2 LEU 26 OK 89 99 90 100 1.8-4.9 8074/2.1=67...(24) QG1 VAL 63 + QD2 LEU 26 OK 73 93 80 97 3.1-6.3 9870/2.1=55...(19) QG2 ILE 56 + QD2 LEU 26 OK 58 63 95 98 2.2-4.5 3.1/10595=51, ~10584=23...(37) QG1 VAL 53 - QD2 LEU 26 far 0 85 0 - 5.4-7.2 HB2 LEU 64 - QD2 LEU 26 far 0 100 0 - 5.6-7.0 QD1 LEU 97 - QD2 LEU 26 far 0 76 0 - 6.1-9.9 QG2 ILE 91 - QD2 LEU 26 far 0 63 0 - 7.8-9.4 QD1 ILE 101 - QD2 LEU 26 far 0 73 0 - 8.6-11.7 HB2 LEU 108 - QD2 LEU 26 far 0 97 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 10570 from aliabs.peaks (0.97, 1.08, 26.57 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 26 OK 97 97 100 100 1.8-4.2 8075/2.1=70, 8060/276=40...(29) QG2 VAL 63 + QD2 LEU 26 OK 88 93 95 99 2.0-4.5 8352/2.1=56...(20) HB2 LEU 39 - QD2 LEU 26 far 14 96 15 - 3.5-6.1 HG3 ARG 35 - QD2 LEU 26 far 10 100 10 - 3.6-8.2 QG2 ILE 91 - QD2 LEU 26 far 0 76 0 - 7.8-9.4 QG2 THR 51 - QD2 LEU 26 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10571 from aliabs.peaks (0.67, 1.08, 26.57 ppm; 2.98 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 66 + QD2 LEU 26 OK 84 90 95 98 1.9-3.9 2.1/11466=41, 9862=37...(26) QD1 ILE 56 + QD2 LEU 26 OK 71 76 100 94 2.0-3.7 10595=44, 10597/2.1=22...(34) QD2 LEU 39 + QD2 LEU 26 OK 70 71 100 99 1.8-3.5 8121=43, 2.1/10574=42...(31) QD2 LEU 64 - QD2 LEU 26 far 0 87 0 - 4.8-5.5 HB3 LEU 116 - QD2 LEU 26 far 0 100 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 10572 from aliabs.peaks (0.57, 1.08, 26.57 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 58 - QD2 LEU 26 far 0 68 0 - 5.1-7.3 QD1 LEU 42 - QD2 LEU 26 far 0 83 0 - 6.2-8.6 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 7.0-9.0 QG1 VAL 71 - QD2 LEU 26 far 0 68 0 - 8.3-10.5 Violated in 20 structures by 1.61 A. Peak 10573 from aliabs.peaks (0.36, 1.08, 26.57 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 42 + QD2 LEU 26 OK 99 100 100 100 4.1-6.5 8122/8121=79...(9) Violated in 0 structures by 0.00 A. Peak 10574 from aliabs.peaks (0.02, 1.08, 26.57 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + QD2 LEU 26 OK 96 96 100 100 1.7-3.3 2.1/8121=74...(35) Violated in 0 structures by 0.00 A. Peak 10575 from aliabs.peaks (0.95, 1.20, 24.08 ppm; 2.99 A): 4 out of 17 assignments used, quality = 0.99: QG2 VAL 63 + QD1 LEU 26 OK 91 100 95 96 1.8-4.0 8352/2.1=49, ~9870=26...(17) QD1 LEU 29 + QD1 LEU 26 OK 59 63 100 94 1.8-3.6 8075=42, 2.1/8074=32...(24) QG2 ILE 91 + QD1 LEU 69 OK 52 57 100 93 1.8-2.0 8971=38, 11533/2004=28...(20) HB2 LEU 108 + QD1 LEU 69 OK 27 38 85 82 2.0-4.9 3.2/3504=20, 3479=19...(17) QD2 LEU 29 - QD1 LEU 26 far 10 65 15 - 2.4-4.7 QG1 VAL 63 - QD1 LEU 26 far 8 85 10 - 3.1-5.8 QG1 VAL 53 - QD1 LEU 26 far 5 93 5 - 3.8-7.1 HG3 ARG 35 - QD1 LEU 26 far 0 95 0 - 5.0-8.8 QD1 LEU 29 - QD1 LEU 69 far 0 29 0 - 5.3-6.5 QD2 LEU 29 - QD1 LEU 69 far 0 31 0 - 6.0-8.4 QG2 VAL 63 - QD1 LEU 69 far 0 57 0 - 6.6-7.2 QG1 VAL 63 - QD1 LEU 69 far 0 43 0 - 7.7-8.8 QG2 ILE 91 - QD1 LEU 26 far 0 100 0 - 8.1-9.4 HG3 ARG 35 - QD1 LEU 69 far 0 50 0 - 8.7-12.3 QG1 VAL 53 - QD1 LEU 69 far 0 49 0 - 9.0-10.2 QG2 THR 51 - QD1 LEU 26 far 0 85 0 - 9.0-11.6 HB2 LEU 108 - QD1 LEU 26 far 0 78 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 10576 from aliabs.peaks (0.69, 1.20, 24.08 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 66 + QD1 LEU 26 OK 99 99 100 100 1.8-3.5 9862/2.1=59, 9863=59...(27) QD2 LEU 39 + QD1 LEU 26 OK 95 100 95 100 1.8-4.6 8121/2.1=80...(29) QD2 LEU 66 - QD1 LEU 69 far 0 56 0 - 5.0-6.9 QD2 LEU 87 - QD1 LEU 69 far 0 43 0 - 6.3-9.3 HB3 LEU 116 - QD1 LEU 69 far 0 40 0 - 6.4-8.3 QD2 LEU 39 - QD1 LEU 69 far 0 57 0 - 6.5-7.2 QD1 ILE 83 - QD1 LEU 69 far 0 51 0 - 6.5-8.0 HB3 LEU 116 - QD1 LEU 26 far 0 81 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 10577 from aliabs.peaks (0.60, 1.20, 24.08 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 66 + QD1 LEU 26 OK 100 100 100 100 3.2-4.4 2.1/11467=78...(28) QD1 LEU 66 + QD1 LEU 69 OK 57 57 100 99 4.4-4.9 8478/2.1=76...(14) QG1 VAL 71 - QD1 LEU 69 far 0 52 0 - 6.4-6.7 QD1 LEU 132 - QD1 LEU 69 far 0 57 0 - 8.5-9.5 QG1 VAL 71 - QD1 LEU 26 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 10578 from aliabs.peaks (0.04, 1.20, 24.08 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + QD1 LEU 26 OK 100 100 100 100 1.8-3.8 8112=85, 10915/2.1=82...(31) QD1 LEU 39 - QD1 LEU 69 far 0 57 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 10579 from aliabs.peaks (0.88, 1.69, 26.80 ppm; 4.76 A): 6 out of 13 assignments used, quality = 1.00: QG2 ILE 56 + HG LEU 26 OK 97 97 100 100 2.1-5.5 3.1/11464=73, ~10595=54...(34) QD1 LEU 97 + HG LEU 97 OK 78 78 100 100 2.1-2.1 2.1=100 QD1 LEU 64 + HG LEU 97 OK 61 82 90 83 2.6-6.8 ~1822=16, ~1842=13...(23) QD2 LEU 97 + HG LEU 97 OK 48 48 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HG LEU 97 OK 44 79 55 100 2.3-8.0 10179=82, 10178/3.0=78...(23) QG2 ILE 101 + HG LEU 97 OK 25 82 30 100 4.6-7.9 3.1/10179=74, ~10132=61...(25) QD1 LEU 64 - HG LEU 26 far 10 96 10 - 5.2-7.5 QG2 ILE 136 - HG3 ARG 141 far 0 55 0 - 7.2-9.7 QD2 LEU 97 - HG LEU 26 far 0 60 0 - 7.5-13.7 QG2 ILE 83 - HG3 ARG 141 far 0 54 0 - 7.6-10.6 QG2 ILE 56 - HG LEU 97 far 0 84 0 - 7.7-12.0 HB3 LEU 42 - HG LEU 26 far 0 97 0 - 7.8-10.1 QD1 LEU 97 - HG LEU 26 far 0 92 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 10580 from aliabs.peaks (0.94, 1.69, 26.80 ppm; 6.03 A): 7 out of 13 assignments used, quality = 1.00: QG2 VAL 63 + HG LEU 26 OK 97 97 100 100 2.2-4.1 2.1/11455=99...(17) QG1 VAL 63 + HG LEU 26 OK 96 96 100 100 3.5-5.8 11455=93, ~10919=82...(19) QD2 LEU 29 + HG LEU 26 OK 83 83 100 100 3.0-5.0 ~8075=95, ~8075=93...(27) QG2 ILE 91 + HG LEU 97 OK 65 90 90 80 5.1-8.3 9057/10140=56...(8) HB2 LEU 64 + HG LEU 97 OK 53 58 95 97 2.5-8.4 ~1814=25, ~1814=25...(24) QG1 VAL 53 + HG LEU 26 OK 34 99 45 76 5.5-8.6 10634/10598=65...(4) HB2 LEU 108 + HG LEU 97 OK 32 78 70 58 6.0-8.5 ~3225=25, ~3225=25...(5) HG3 ARG 35 - HG LEU 26 far 12 83 15 - 5.3-11.2 QG2 VAL 63 - HG LEU 97 far 8 83 10 - 6.3-11.4 QD2 LEU 29 - HG LEU 97 far 3 69 5 - 6.9-12.1 HB2 LEU 64 - HG LEU 26 far 0 71 0 - 7.1-9.0 QG1 VAL 63 - HG LEU 97 far 0 82 0 - 7.3-12.0 QG2 ILE 91 - HG LEU 26 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10581 from aliabs.peaks (2.14, 4.07, 57.19 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.67: HG LEU 29 + HA LEU 26 OK 67 67 100 100 1.9-4.2 2.1/8060=86, 9769=73...(20) HB2 GLN 133 - HA LEU 132 far 0 69 0 - 5.7-6.0 HB3 GLN 133 - HA LEU 132 far 0 68 0 - 5.7-6.0 HG2 GLU 81 - HA LEU 132 far 0 59 0 - 8.9-10.5 HG LEU 29 - HA LYS 34 far 0 85 0 - 9.3-12.2 Violated in 1 structures by 0.00 A. Peak 10582 from aliabs.peaks (2.23, 4.07, 57.19 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.82: HG2 GLU 37 + HA LYS 34 OK 82 97 100 84 3.0-4.4 3.0/10766=35...(8) HB2 GLU 28 - HA LEU 26 far 0 86 0 - 5.9-7.5 HG2 GLU 28 - HA LEU 26 far 0 85 0 - 6.2-7.9 HG2 MET 113 - HA LEU 132 far 0 41 0 - 6.6-9.1 Violated in 4 structures by 0.02 A. Peak 10583 from aliabs.peaks (2.00, 1.08, 26.57 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.82: HB VAL 63 + QD2 LEU 26 OK 74 100 75 99 4.2-6.9 ~8352=52, ~9870=52...(14) HB ILE 56 + QD2 LEU 26 OK 31 89 35 100 3.8-6.7 3.2/10595=69, ~10597=34...(34) QE MET 59 - QD2 LEU 26 far 0 100 0 - 6.7-9.3 HB2 GLN 111 - QD2 LEU 26 far 0 97 0 - 7.1-9.5 HB2 GLU 37 - QD2 LEU 26 far 0 78 0 - 8.8-11.4 QE MET 11 - QD2 LEU 26 far 0 98 0 - 9.4-16.4 HB3 LYS 34 - QD2 LEU 26 far 0 65 0 - 9.5-12.1 HB3 GLU 37 - QD2 LEU 26 far 0 83 0 - 9.6-12.3 Violated in 15 structures by 0.45 A. Peak 10584 from aliabs.peaks (1.97, 1.20, 24.08 ppm; 4.97 A): 1 out of 8 assignments used, quality = 0.79: HB ILE 56 + QD1 LEU 26 OK 79 83 95 100 3.6-5.9 ~10595=57, ~10597=50...(28) HB2 GLN 111 - QD1 LEU 69 poor 9 31 30 - 4.5-6.7 HB2 GLN 111 - QD1 LEU 26 far 0 65 0 - 6.7-9.3 QE MET 11 - QD1 LEU 26 far 0 63 0 - 8.1-17.7 HB3 GLU 75 - QD1 LEU 69 far 0 52 0 - 8.4-9.8 HB ILE 56 - QD1 LEU 69 far 0 41 0 - 9.7-11.8 HB2 LYS 34 - QD1 LEU 26 far 0 100 0 - 9.7-11.5 HB3 PRO 98 - QD1 LEU 69 far 0 45 0 - 9.7-12.1 Violated in 11 structures by 0.28 A. Peak 10585 from aliabs.peaks (0.93, 2.40, 33.42 ppm; 3.87 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + HG3 GLN 25 OK 100 100 100 100 1.9-4.6 9873/2.9=64, 8361/1.8=49...(25) QD2 LEU 29 + HG3 GLN 25 OK 95 97 100 98 2.0-4.2 8073/3.5=47, 8066=42...(19) QG2 VAL 63 + HG3 GLN 25 OK 83 83 100 100 2.3-4.3 9829/2.9=55, 9830/2.9=52...(29) HB2 LEU 64 - HG3 GLN 25 far 0 90 0 - 7.0-9.9 QG1 VAL 53 - HG3 GLN 25 far 0 100 0 - 7.4-12.0 QG2 VAL 80 - HG3 GLN 133 far 0 26 0 - 7.6-7.8 HG3 ARG 35 - HG3 GLN 25 far 0 60 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 10586 from aliabs.peaks (0.94, 2.37, 33.42 ppm; 3.67 A): 3 out of 6 assignments used, quality = 1.00: QG1 VAL 63 + HG2 GLN 25 OK 99 99 100 100 1.8-3.8 8361=60, 9873/2.9=57...(25) QG2 VAL 63 + HG2 GLN 25 OK 86 90 95 100 1.9-4.8 9829/2.9=58, 9830/2.9=54...(30) QD2 LEU 29 + HG2 GLN 25 OK 67 92 75 97 2.1-5.4 10532=43, 8073/3.5=39...(16) HB2 LEU 64 - HG2 GLN 25 far 0 83 0 - 6.8-10.0 QG1 VAL 53 - HG2 GLN 25 far 0 100 0 - 7.8-12.1 HG3 ARG 35 - HG2 GLN 25 far 0 71 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 10587 from aliabs.peaks (0.93, 2.10, 28.45 ppm; 4.33 A): 3 out of 8 assignments used, quality = 1.00: QG1 VAL 63 + HB3 GLN 25 OK 100 100 100 100 1.9-3.8 2.1/9829=96, 9873/1.8=92...(23) QD2 LEU 29 + HB3 GLN 25 OK 80 97 85 98 3.8-6.0 8073/4.4=47, 8066/2.9=39...(17) QG2 VAL 63 + HB3 GLN 25 OK 75 83 90 100 3.1-5.7 9829=75, 9830/1.8=72...(27) QG1 VAL 53 - HG2 PRO 118 far 0 73 0 - 8.5-11.0 HB2 LEU 64 - HB3 GLN 25 far 0 90 0 - 8.9-11.7 HG3 ARG 35 - HB3 GLN 25 far 0 60 0 - 9.5-12.9 QG1 VAL 53 - HB3 GLN 25 far 0 100 0 - 9.6-12.2 QG2 VAL 80 - HG2 PRO 118 far 0 37 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 10588 from aliabs.peaks (0.93, 2.18, 28.45 ppm; 6.77 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + HB2 GLN 25 OK 100 100 100 100 1.9-5.0 ~9829=100, ~9867=100...(25) QD2 LEU 29 + HB2 GLN 25 OK 99 99 100 100 2.8-5.3 8073/4.4=92...(18) QG2 VAL 63 + HB2 GLN 25 OK 76 76 100 100 2.2-4.7 2.1/9873=80, 9867/1.8=65...(31) HB2 LEU 64 - HB2 GLN 25 far 0 95 0 - 8.0-11.8 QG1 VAL 53 - HB2 GLN 25 far 0 100 0 - 8.4-11.6 HB2 LEU 108 - HB3 LYS 86 far 0 91 0 - 9.2-12.4 QG2 ILE 91 - HB3 LYS 86 far 0 82 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10589 from aliabs.peaks (0.93, 4.06, 58.58 ppm; 4.10 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 29 + HA GLN 25 OK 97 99 100 98 3.3-4.7 8073/201=44, 10537=40...(16) QG1 VAL 63 + HA GLN 25 OK 95 100 95 100 4.0-5.4 9873/2.9=70, 9832/3.6=50...(21) QG2 VAL 63 + HA GLN 25 OK 23 76 30 99 4.7-6.2 9829/2.9=52, 9830/2.9=49...(22) QG2 ILE 91 - HA GLU 90 far 0 48 0 - 6.0-6.1 HB2 LEU 108 - HA GLU 90 far 0 57 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10590 from aliabs.peaks (4.53, 2.00, 16.84 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.77: HA ASP 13 + QE MET 11 OK 77 99 85 92 1.9-7.4 3.0/9763=67, 3.0/8007=51...(9) HA LEU 97 - QE MET 59 poor 13 32 40 - 4.1-6.4 HA HIS 14 - QE MET 11 far 5 90 5 - 4.0-9.9 HA PRO 98 - QE MET 59 far 0 52 0 - 5.2-8.7 HA PRO 98 - QE MET 11 far 0 93 0 - 8.3-23.5 HA ASP 13 - QE MET 59 far 0 59 0 - 8.3-19.2 HA LEU 97 - QE MET 11 far 0 63 0 - 8.6-20.3 HA HIS 14 - QE MET 59 far 0 50 0 - 9.1-15.8 HA TYR 115 - QE MET 11 far 0 100 0 - 10.0-25.0 Violated in 5 structures by 0.43 A. Peak 10591 from aliabs.peaks (3.97, 2.00, 16.84 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.69: HA ALA 60 + QE MET 59 OK 54 55 100 99 4.9-7.2 8309/4.6=82...(9) HA PHE 106 + QE MET 59 OK 32 51 100 62 6.2-7.5 4.8/9250=34, 3.6/9240=31...(4) HA ALA 60 - QE MET 11 poor 16 96 45 37 4.4-20.3 8323/44=17, 8310/10598=8...(5) HB3 SER 103 - QE MET 59 poor 13 59 85 25 5.7-8.3 7251/9240=10...(4) HA3 GLY 94 - QE MET 59 far 0 55 0 - 8.8-10.7 HA MET 113 - QE MET 59 far 0 32 0 - 9.1-12.2 HA LYS 48 - QE MET 11 far 0 99 0 - 9.5-33.3 HA LYS 86 - QE MET 59 far 0 41 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 10592 from aliabs.peaks (3.73, 2.00, 16.84 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.78: HA LEU 108 + QE MET 59 OK 61 61 100 100 2.2-4.7 8369/11013=90...(15) HA THR 107 + QE MET 59 OK 44 44 100 100 4.0-4.7 3.0/9249=99, 3.2/9251=55...(20) HA ILE 91 - QE MET 59 far 5 46 10 - 7.4-9.1 HA2 GLY 15 - QE MET 11 lone 1 97 35 2 5.5-11.1 HA3 GLY 15 - QE MET 11 lone 1 85 25 2 6.7-12.1 QA GLY 2 - QE MET 11 far 0 89 0 - 8.3-25.3 HA3 GLY 15 - QE MET 59 far 0 46 0 - 8.6-18.4 HA2 GLY 15 - QE MET 59 far 0 57 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 10594 from aliabs.peaks (6.87, 2.00, 16.84 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: HD2 HIS 14 - QE MET 11 far 0 100 0 - 6.0-11.8 HZ PHE 23 - QE MET 11 far 0 100 0 - 8.0-23.5 HD2 HIS 14 - QE MET 59 far 0 61 0 - 8.1-16.1 Violated in 20 structures by 3.34 A. Peak 10595 from aliabs.peaks (7.03, 2.00, 16.84 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 17 - QE MET 11 far 3 63 5 - 4.2-19.9 HE21 GLN 25 - QE MET 59 far 0 33 0 - 8.3-13.5 HE21 GLN 25 - QE MET 11 far 0 65 0 - 9.1-18.9 Violated in 19 structures by 3.03 A. Peak 10596 from aliabs.peaks (7.82, 2.00, 16.84 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 10597 from aliabs.peaks (8.07, 2.00, 16.84 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 10598 from aliabs.peaks (1.60, 2.00, 16.84 ppm; 3.43 A): 4 out of 10 assignments used, quality = 0.89: HG LEU 108 + QE MET 59 OK 56 61 100 93 1.8-3.2 2.1/10170=55...(16) HB2 LEU 97 + QE MET 59 OK 40 61 70 93 2.7-4.6 3.2/9129=49...(24) HD2 LYS 61 + QE MET 11 OK 37 99 60 63 1.9-21.8 3.0/9764=26, 3.0/9764=18...(6) HD3 LYS 61 + QE MET 11 OK 31 99 50 62 2.3-21.0 3.0/9764=26, 3.0/9764=18...(6) HB3 LEU 64 - QE MET 59 far 5 36 15 - 3.6-5.8 HG3 ARG 109 - QE MET 59 far 0 36 0 - 6.9-9.3 HD2 LYS 61 - QE MET 59 far 0 59 0 - 8.3-11.5 HB2 LEU 66 - QE MET 59 far 0 41 0 - 8.3-11.3 HD3 LYS 61 - QE MET 59 far 0 58 0 - 8.7-11.5 HB2 LEU 97 - QE MET 11 far 0 100 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 10599 from aliabs.peaks (1.43, 2.00, 16.84 ppm; 4.08 A): 0 out of 5 assignments used, quality = 0.00: HG12 ILE 91 - QE MET 59 far 0 58 0 - 7.1-8.8 HB3 LYS 114 - QE MET 59 far 0 40 0 - 7.3-11.2 HG LEU 116 - QE MET 59 far 0 32 0 - 8.0-11.2 HD2 LYS 114 - QE MET 59 far 0 59 0 - 8.8-10.9 HG2 LYS 24 - QE MET 11 far 0 95 0 - 9.9-21.4 Violated in 20 structures by 2.95 A. Peak 10600 from aliabs.peaks (1.07, 2.00, 16.84 ppm; 3.88 A): 0 out of 6 assignments used, quality = 0.00: QG2 THR 110 - QE MET 59 far 0 38 0 - 6.5-7.7 QD2 LEU 26 - QE MET 59 far 0 49 0 - 6.7-9.3 HG13 ILE 91 - QE MET 59 far 0 61 0 - 6.9-8.8 HG3 LYS 114 - QE MET 59 far 0 52 0 - 7.9-11.6 HB2 LEU 116 - QE MET 59 far 0 54 0 - 8.3-12.2 QD2 LEU 26 - QE MET 11 far 0 89 0 - 9.4-16.4 Violated in 20 structures by 2.32 A. Peak 10601 from aliabs.peaks (0.97, 2.00, 16.84 ppm; 4.66 A): 0 out of 5 assignments used, quality = 0.00: QG2 ILE 91 - QE MET 59 poor 8 32 25 - 5.2-7.1 QG2 VAL 63 - QE MET 59 far 0 46 0 - 5.9-7.9 QD1 LEU 29 - QE MET 59 far 0 60 0 - 7.4-9.8 QG2 VAL 63 - QE MET 11 far 0 85 0 - 7.6-14.1 QG2 THR 51 - QE MET 11 far 0 100 0 - 8.4-23.6 Violated in 20 structures by 1.04 A. Peak 10602 from aliabs.peaks (4.35, 4.53, 53.36 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.85: HA PRO 12 + HA ASP 13 OK 85 85 100 100 4.3-5.4 6003/2.9=84...(7) Violated in 7 structures by 0.10 A. Peak 10603 from aliabs.peaks (7.77, 4.52, 55.94 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 10604 from aliabs.peaks (7.77, 2.92, 30.44 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 10605 from aliabs.peaks (3.73, 4.66, 53.91 ppm; 5.52 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 15 - HA ASP 16 lone 1 99 100 1 4.3-4.8 HA3 GLY 15 - HA ASP 16 lone 1 89 100 1 4.3-4.9 HA ILE 91 - HA LEU 87 far 0 46 0 - 7.1-8.7 HA THR 107 - HA ASP 16 far 0 78 0 - 9.0-21.8 Violated in 0 structures by 0.00 A. Peak 10606 from aliabs.peaks (1.41, 4.41, 64.61 ppm; 5.43 A): 2 out of 2 assignments used, quality = 0.99: HG2 LYS 36 + HA PRO 33 OK 98 98 100 100 2.9-5.7 3.0/10790=84...(12) HB2 ARG 35 + HA PRO 33 OK 68 99 75 91 4.4-7.0 4.3/10787=73...(4) Violated in 0 structures by 0.00 A. Peak 10607 from aliabs.peaks (1.50, 2.43, 31.77 ppm; 4.88 A): 3 out of 5 assignments used, quality = 0.98: HG2 LYS 34 + HB3 PRO 33 OK 90 100 90 100 3.2-5.9 6166/6158=80...(25) HB3 LEU 29 + HG2 MET 68 OK 68 77 90 98 2.8-7.0 3.1/9915=57...(12) HB2 LEU 29 + HG2 MET 68 OK 52 59 90 98 2.3-7.7 3.1/9915=57...(12) HG13 ILE 101 - HG2 MET 11 far 0 90 0 - 6.8-26.1 HG2 LYS 34 - HG2 MET 68 far 0 100 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 10609 from aliabs.peaks (1.51, 2.10, 27.24 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.1-4.3 6166/6159=68, 11479=62...(25) HG2 LYS 34 + HG3 PRO 33 OK 88 88 100 100 3.9-5.9 11479/1.8=62, ~10523=59...(27) Violated in 0 structures by 0.00 A. Peak 10610 from aliabs.peaks (1.64, 2.10, 27.24 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 34 + HG2 PRO 33 OK 98 98 100 100 2.4-4.2 6167/6159=64...(28) HG3 LYS 34 + HG3 PRO 33 OK 85 85 100 100 4.1-5.7 ~10523=51, 10968/1.8=48...(30) Violated in 0 structures by 0.00 A. Peak 10611 from aliabs.peaks (3.04, 2.10, 27.24 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 34 + HG2 PRO 33 OK 89 89 100 100 3.0-5.9 ~10523=82, 3.7/11479=61...(23) HE3 LYS 36 + HG2 PRO 33 OK 86 92 95 98 5.0-8.1 10615/3.8=50...(17) HE3 LYS 34 + HG2 PRO 33 OK 81 81 100 100 3.2-5.9 ~10523=82, 3.7/11479=61...(23) HE2 LYS 34 + HG3 PRO 33 OK 74 74 100 100 4.3-7.6 ~10523=82, ~10807=56...(21) HE3 LYS 36 + HG3 PRO 33 OK 73 78 95 98 5.4-8.2 10615/3.8=50...(17) HE3 LYS 34 + HG3 PRO 33 OK 66 66 100 100 4.8-7.7 ~10523=82, ~10807=56...(21) HE2 LYS 36 + HG2 PRO 33 OK 59 93 65 98 5.0-9.5 ~10617=45, ~10798=43...(15) HE2 LYS 36 + HG3 PRO 33 OK 46 79 60 98 5.2-9.7 ~10617=45, ~10798=43...(15) Violated in 0 structures by 0.00 A. Peak 10612 from aliabs.peaks (5.27, 2.10, 32.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.74: HA ASN 128 + HB2 PRO 129 OK 74 74 100 100 5.6-5.7 9529/2.3=100...(30) Violated in 0 structures by 0.00 A. Peak 10613 from aliabs.peaks (6.56, 2.10, 32.12 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.77: QE TYR 117 + HB2 PRO 129 OK 77 77 100 100 3.2-5.0 10276/2.3=85...(6) Violated in 2 structures by 0.03 A. Peak 10614 from aliabs.peaks (6.66, 2.10, 32.12 ppm; 5.93 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 27 + HB3 LYS 36 OK 93 93 100 100 2.3-3.8 10813/1.8=84...(27) Violated in 0 structures by 0.00 A. Peak 10615 from aliabs.peaks (4.39, 3.02, 42.13 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.89: HA PRO 33 + HE3 LYS 36 OK 75 87 95 91 2.1-5.4 9790/3.0=40...(15) HA PRO 33 + HE2 LYS 36 OK 55 87 70 91 2.0-6.5 9790/3.0=40...(15) Violated in 2 structures by 0.07 A. Peak 10617 from aliabs.peaks (2.04, 3.02, 42.13 ppm; 4.77 A): 3 out of 8 assignments used, quality = 0.97: HB2 PRO 33 + HE3 LYS 36 OK 91 100 95 96 3.3-6.0 2.3/10615=49, ~9790=42...(15) HB2 PRO 33 + HE2 LYS 36 OK 57 100 60 96 3.0-7.5 ~9790=42, 2.3/10615=36...(13) HB2 GLU 37 + HE3 LYS 36 OK 33 97 35 99 2.9-7.1 ~10800=41, ~11470=36...(24) HB2 GLU 37 - HE2 LYS 36 poor 19 96 20 - 4.3-6.7 HB3 GLU 37 - HE3 LYS 36 far 5 95 5 - 4.6-8.0 HB3 GLU 37 - HE2 LYS 36 far 0 94 0 - 6.1-7.5 HB3 LYS 34 - HE2 LYS 36 far 0 99 0 - 6.6-10.4 HB3 LYS 34 - HE3 LYS 36 far 0 99 0 - 6.6-9.6 Violated in 1 structures by 0.03 A. Peak 10618 from aliabs.peaks (7.78, 3.04, 30.34 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10619 from aliabs.peaks (1.03, 3.21, 34.70 ppm; 5.44 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HG3 MET 46 OK 100 100 100 100 3.5-4.6 10699/3.3=98...(24) QD2 LEU 116 + HG3 MET 46 OK 24 99 25 97 4.8-7.3 8143/10620=72...(12) QD1 LEU 116 - HG3 MET 46 far 0 78 0 - 7.2-9.6 HB2 LEU 116 - HG3 MET 46 far 0 65 0 - 7.7-10.8 HG3 LYS 114 - HG3 MET 46 far 0 68 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 10620 from aliabs.peaks (0.54, 3.21, 34.70 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + HG3 MET 46 OK 99 99 100 100 2.1-4.0 10701/3.3=83...(16) Violated in 0 structures by 0.00 A. Peak 10621 from aliabs.peaks (1.79, 0.89, 17.24 ppm; 3.46 A): 1 out of 15 assignments used, quality = 0.97: HG2 PRO 57 + QG2 ILE 56 OK 97 99 100 98 3.0-4.0 11020=38, 2.3/8251=33...(29) HB3 MET 59 - QG2 ILE 101 far 9 90 10 - 3.9-7.8 HB3 ARG 55 - QG2 ILE 56 far 0 96 0 - 5.2-6.9 HB3 MET 59 - QG2 ILE 56 far 0 90 0 - 5.2-8.3 HB2 MET 11 - QG2 ILE 101 far 0 76 0 - 5.8-22.3 HB ILE 83 - QG2 ILE 136 far 0 45 0 - 5.9-6.6 HB3 ARG 145 - QG2 ILE 101 far 0 100 0 - 6.3-20.7 HG LEU 39 - QG2 ILE 56 far 0 80 0 - 7.2-9.8 HD3 LYS 86 - QG2 ILE 136 far 0 67 0 - 7.5-10.9 HB2 LYS 24 - QG2 ILE 56 far 0 77 0 - 7.6-10.2 HB3 MET 68 - QG2 ILE 56 far 0 59 0 - 7.6-9.6 HG2 PRO 57 - QG2 ILE 101 far 0 99 0 - 8.2-11.0 HB3 ARG 145 - QG2 ILE 136 far 0 69 0 - 8.3-17.6 HB3 ARG 35 - QG2 ILE 56 far 0 67 0 - 8.7-11.8 HB2 MET 11 - QG2 ILE 56 far 0 75 0 - 9.0-19.5 Violated in 12 structures by 0.28 A. Peak 10622 from aliabs.peaks (1.62, 0.89, 17.24 ppm; 3.40 A): 1 out of 17 assignments used, quality = 0.34: HB3 LEU 64 + QG2 ILE 56 OK 34 95 75 48 3.3-5.2 1830=21, 3.1/1463=12...(8) HB2 LEU 97 - QG2 ILE 101 poor 19 97 20 - 3.4-6.7 HB3 LEU 26 - QG2 ILE 56 far 6 57 10 - 3.4-6.6 HG LEU 108 - QG2 ILE 101 far 0 98 0 - 4.6-6.4 HD2 LYS 61 - QG2 ILE 101 far 0 83 0 - 5.3-11.1 HB3 LEU 64 - QG2 ILE 101 far 0 96 0 - 6.6-9.6 HD3 LYS 61 - QG2 ILE 101 far 0 81 0 - 6.8-10.9 HG2 ARG 141 - QG2 ILE 136 far 0 64 0 - 7.1-9.0 HD2 LYS 24 - QG2 ILE 56 far 0 95 0 - 7.6-11.8 HG3 ARG 144 - QG2 ILE 136 far 0 69 0 - 8.0-15.1 HG2 ARG 144 - QG2 ILE 136 far 0 59 0 - 8.1-15.2 HG LEU 108 - QG2 ILE 56 far 0 98 0 - 8.4-10.9 HB2 LEU 97 - QG2 ILE 56 far 0 96 0 - 8.5-11.9 HB2 LEU 79 - QG2 ILE 136 far 0 49 0 - 8.8-9.9 HG LEU 108 - QG2 ILE 136 far 0 65 0 - 9.5-11.0 HG3 ARG 144 - QG2 ILE 101 far 0 100 0 - 9.7-19.0 HD2 LYS 61 - QG2 ILE 56 far 0 82 0 - 10.0-13.4 Violated in 19 structures by 0.65 A. Peak 10623 from aliabs.peaks (1.48, 0.65, 25.42 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 66 - QD2 LEU 64 far 0 89 0 - 4.9-5.6 HD3 LYS 114 - QD2 LEU 64 far 0 99 0 - 7.3-8.8 HG13 ILE 101 - QD2 LEU 64 far 0 98 0 - 7.4-10.6 HB3 LEU 29 - QD2 LEU 64 far 0 100 0 - 8.5-10.3 Violated in 20 structures by 1.35 A. Peak 10624 from aliabs.peaks (1.01, 0.65, 25.42 ppm; 2.97 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 69 + QD2 LEU 64 OK 95 96 100 99 1.8-2.3 8478=77, 2.1/11376=52...(22) QD1 LEU 116 + QD2 LEU 64 OK 31 100 40 79 3.4-4.4 10228/11376=34...(15) QD2 LEU 116 - QD2 LEU 64 far 0 68 0 - 4.7-6.1 QG2 VAL 53 - QD2 LEU 64 far 0 83 0 - 5.9-7.5 HB2 LEU 39 - QD2 LEU 64 far 0 63 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 10625 from aliabs.peaks (1.38, 0.65, 25.42 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.94: HB2 LEU 69 + QD2 LEU 64 OK 94 99 95 100 3.8-5.1 3.2/8478=71...(16) HG LEU 116 - QD2 LEU 64 poor 15 68 35 65 4.3-6.3 2046/8478=24...(7) HB2 ARG 109 - QD2 LEU 64 far 0 96 0 - 7.5-8.5 HB3 LEU 39 - QD2 LEU 64 far 0 100 0 - 8.9-10.5 HB VAL 82 - QD2 LEU 64 far 0 93 0 - 9.7-10.6 Violated in 17 structures by 0.26 A. Peak 10626 from aliabs.peaks (1.52, 0.87, 22.38 ppm; 3.85 A): 1 out of 10 assignments used, quality = 0.85: HG3 PRO 57 + QD1 LEU 64 OK 85 100 85 100 4.0-6.3 11012/2.1=73...(36) HG13 ILE 101 - QD2 LEU 97 poor 19 42 45 - 3.3-6.8 HG3 PRO 57 - QD2 LEU 97 far 0 67 0 - 5.7-10.4 HG2 LYS 93 - QD2 LEU 97 far 0 42 0 - 5.9-8.9 HB2 LEU 29 - QD1 LEU 64 far 0 87 0 - 6.3-7.8 HB2 LEU 29 - QD2 LEU 97 far 0 53 0 - 7.8-12.7 HG13 ILE 101 - QD1 LEU 64 far 0 73 0 - 7.9-10.0 HG2 LYS 93 - QD1 LEU 64 far 0 73 0 - 9.4-11.5 HD3 LYS 114 - QD1 LEU 64 far 0 71 0 - 9.6-11.0 HD2 LYS 76 - QD1 LEU 64 far 0 63 0 - 9.8-12.6 Violated in 20 structures by 0.71 A. Peak 10627 from aliabs.peaks (1.77, 0.87, 22.38 ppm; 3.13 A): 1 out of 14 assignments used, quality = 0.33: HB3 MET 59 + QD2 LEU 97 OK 33 67 55 88 2.7-6.5 ~10109=20, 1.8/10131=19...(22) HG LEU 66 - QD1 LEU 64 far 14 93 15 - 3.6-5.5 HG2 PRO 57 - QD1 LEU 64 far 11 71 15 - 3.9-5.6 HB3 MET 59 - QD1 LEU 64 far 10 100 10 - 3.6-5.3 HG LEU 95 - QD2 LEU 97 far 8 56 15 - 3.2-6.7 HG LEU 95 - QD1 LEU 64 far 5 90 5 - 4.0-5.5 HG2 PRO 57 - QD2 LEU 97 far 0 41 0 - 5.8-10.8 HB2 PRO 12 - QD2 LEU 97 far 0 56 0 - 6.1-21.4 HG LEU 66 - QD2 LEU 97 far 0 58 0 - 7.2-12.6 HG LEU 72 - QD1 LEU 64 far 0 98 0 - 7.3-8.0 HG LEU 72 - QD2 LEU 97 far 0 64 0 - 7.8-10.1 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 7.9-8.6 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 8.7-11.3 HB2 PRO 12 - QD1 LEU 64 far 0 90 0 - 9.9-19.3 Violated in 19 structures by 0.96 A. Peak 10628 from aliabs.peaks (1.53, 1.15, 27.00 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.89: HG3 PRO 57 + HG LEU 64 OK 89 99 90 100 2.6-5.7 11012/2.1=72...(34) HB2 LEU 29 - HG LEU 64 far 0 99 0 - 7.7-9.5 Violated in 5 structures by 0.15 A. Peak 10629 from aliabs.peaks (1.78, 1.15, 27.00 ppm; 5.29 A): 3 out of 5 assignments used, quality = 0.99: HG LEU 66 + HG LEU 64 OK 87 87 100 100 3.0-6.0 2.1/9857=100...(8) HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 2.4-5.0 1.8/10628=100, ~11012=82...(35) HB3 MET 59 + HG LEU 64 OK 75 100 75 99 4.6-7.5 ~8374=60, 10988/3.0=47...(21) HG LEU 95 - HG LEU 64 far 0 83 0 - 6.9-8.5 HG LEU 39 - HG LEU 64 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10630 from aliabs.peaks (1.14, 1.80, 27.60 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.97: HG LEU 64 + HG2 PRO 57 OK 97 97 100 100 2.4-5.0 2.1/8267=100...(35) QG2 THR 92 - HG2 PRO 57 far 0 87 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 10631 from aliabs.peaks (0.89, 1.80, 27.60 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 56 + HG2 PRO 57 OK 100 100 100 100 3.0-4.0 11009=99, 8263/2.3=50...(31) QD1 LEU 64 + HG2 PRO 57 OK 59 78 75 100 3.9-5.6 2.1/8267=86, ~11012=60...(34) HB2 LEU 64 + HG2 PRO 57 OK 36 60 60 100 3.7-6.4 3.1/8267=71, ~10628=46...(34) QD1 LEU 97 - HG2 PRO 57 far 5 100 5 - 5.0-11.3 QG2 ILE 101 - HG2 PRO 57 far 0 100 0 - 8.2-11.0 QD1 ILE 101 - HG2 PRO 57 far 0 100 0 - 8.4-12.4 HB3 LEU 42 - HG2 PRO 57 far 0 81 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 10632 from aliabs.peaks (1.61, 2.40, 32.36 ppm; 5.05 A): 6 out of 10 assignments used, quality = 1.00: HB2 LEU 97 + HG3 MET 59 OK 99 99 100 100 3.2-5.9 10178/9181=51, ~10627=49...(42) HB2 LEU 97 + HG2 MET 59 OK 84 99 85 100 2.4-7.4 ~10627=49, ~11016=48...(42) HG LEU 108 + HG2 MET 59 OK 79 100 80 98 3.5-6.9 ~10170=56, 10404/3.4=34...(17) HB3 LEU 64 + HG2 MET 59 OK 75 89 85 100 2.8-6.8 3.1/8374=81, ~10988=55...(29) HB3 LEU 64 + HG3 MET 59 OK 57 88 65 100 4.1-7.1 ~8374=58, ~10988=55...(36) HG LEU 108 + HG3 MET 59 OK 49 99 50 98 4.0-6.8 ~10170=56, 10404/3.4=34...(15) HD2 LYS 61 - HG3 MET 59 far 0 91 0 - 6.5-11.8 HD3 LYS 61 - HG3 MET 59 far 0 89 0 - 6.5-11.6 HD2 LYS 61 - HG2 MET 59 far 0 92 0 - 7.7-12.2 HD3 LYS 61 - HG2 MET 59 far 0 90 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 10633 from aliabs.peaks (1.99, 4.18, 53.78 ppm; 6.80 A): 4 out of 4 assignments used, quality = 0.99: HB VAL 63 + HA LEU 64 OK 87 87 100 100 5.6-6.0 ~8352=90, 2.1/9831=88...(9) QE MET 59 + HA LEU 64 OK 78 78 100 100 3.8-6.5 11013/1841=100...(9) HB2 GLN 111 + HA LEU 64 OK 73 99 75 99 6.5-8.6 11023/3.9=93...(6) HB ILE 56 + HA LEU 64 OK 30 100 30 100 6.8-9.1 ~10622=92, ~11010=91...(11) Violated in 0 structures by 0.00 A. Peak 10634 from aliabs.peaks (1.98, 0.92, 42.22 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.85: QE MET 59 + HB2 LEU 64 OK 68 68 100 99 2.3-5.0 11013/3.1=81...(22) HB2 GLN 111 + HB2 LEU 64 OK 52 96 55 100 4.5-6.9 11023/3.2=62...(19) HB VAL 63 - HB2 LEU 64 far 0 78 0 - 6.6-7.3 HB ILE 56 - HB2 LEU 64 far 0 100 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 10635 from aliabs.peaks (1.99, 1.63, 42.22 ppm; 5.46 A): 6 out of 11 assignments used, quality = 1.00: HB2 GLN 111 + HB3 LEU 64 OK 100 100 100 100 4.1-6.2 11023/3.2=84, ~11014=59...(20) HB VAL 63 + HB3 LEU 64 OK 92 92 100 100 5.6-6.0 1797/3.8=72, ~8353=70...(14) QE MET 59 + HB3 LEU 64 OK 85 85 100 100 3.6-5.8 11013/1843=96...(20) HB3 GLU 90 + HB2 LEU 87 OK 58 83 70 100 5.4-7.1 3.0/10973=84, ~8898=71...(28) HB2 GLU 90 + HB2 LEU 87 OK 55 55 100 100 3.8-6.0 3.0/10973=84...(24) HB ILE 56 + HB3 LEU 64 OK 25 100 25 100 5.8-8.5 2.1/11010=99, ~1838=19...(14) HB ILE 56 - HB3 LEU 26 far 8 56 15 - 5.2-9.1 HB VAL 63 - HB3 LEU 26 far 2 47 5 - 3.9-8.6 HB3 GLU 75 - HB2 LEU 87 far 0 88 0 - 8.6-11.5 HB2 GLN 111 - HB3 LEU 26 far 0 55 0 - 9.8-13.9 QE MET 113 - HB2 LEU 87 far 0 83 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 10636 from aliabs.peaks (-1.12, 0.94, 17.96 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QG2 ILE 91 OK 99 99 100 100 3.5-3.8 11029/2989=82...(25) Violated in 0 structures by 0.00 A. Peak 10637 from aliabs.peaks (3.32, 1.44, 26.96 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 88 + HG12 ILE 91 OK 100 100 100 100 3.8-4.8 3.0/10067=78...(23) HD3 ARG 109 - HG12 ILE 91 far 0 99 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 10638 from aliabs.peaks (3.21, 1.44, 26.96 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 73 + HG12 ILE 91 OK 99 99 100 100 3.8-5.2 8985/2.1=100...(36) HD3 ARG 89 - HG12 ILE 91 far 0 63 0 - 7.4-10.6 Violated in 4 structures by 0.02 A. Peak 10639 from aliabs.peaks (3.21, 0.94, 17.96 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 73 + QG2 ILE 91 OK 99 99 100 100 3.1-3.5 8985/2989=92...(38) HD3 ARG 124 - QG2 ILE 91 far 0 90 0 - 9.1-13.5 HD3 ARG 89 - QG2 ILE 91 far 0 63 0 - 9.2-10.2 HB3 TYR 117 - QG2 ILE 91 far 0 98 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 10640 from aliabs.peaks (2.95, 0.94, 17.96 ppm; 4.81 A): 0 out of 8 assignments used, quality = 0.00: HA VAL 71 - QG2 ILE 91 far 0 65 0 - 5.9-6.6 HB3 PHE 67 - QG2 ILE 91 far 0 100 0 - 7.9-9.1 HE2 LYS 85 - QG2 ILE 91 far 0 100 0 - 8.6-12.4 HE3 LYS 85 - QG2 ILE 91 far 0 98 0 - 8.9-12.3 HE3 LYS 93 - QG2 ILE 91 far 0 95 0 - 9.2-10.9 HB2 TYR 115 - QG2 ILE 91 far 0 100 0 - 9.3-11.9 HE2 LYS 93 - QG2 ILE 91 far 0 100 0 - 9.5-10.9 HB2 ASP 30 - QG2 ILE 91 far 0 85 0 - 9.8-11.9 Violated in 20 structures by 0.99 A. Peak 10641 from aliabs.peaks (3.07, 1.44, 26.96 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HB3 TRP 88 + HG12 ILE 91 OK 100 100 100 100 4.0-4.9 1.8/10637=89...(22) HA2 GLY 78 - HG12 ILE 91 far 0 99 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 10642 from aliabs.peaks (2.68, 1.44, 26.96 ppm; 5.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 10644 from aliabs.peaks (-1.13, 2.40, 35.83 ppm; 5.98 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 82 + HB ILE 91 OK 96 96 100 100 3.8-4.5 10636/2.1=99...(21) Violated in 0 structures by 0.00 A. Peak 10645 from aliabs.peaks (-1.11, 1.44, 26.96 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG12 ILE 91 OK 100 100 100 100 2.1-3.3 11029/2.1=100...(21) Violated in 0 structures by 0.00 A. Peak 10646 from aliabs.peaks (-1.11, 1.06, 26.96 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG13 ILE 91 OK 100 100 100 100 1.9-3.4 8809=100, 11029/2.1=100...(20) Violated in 0 structures by 0.00 A. Peak 10647 from aliabs.peaks (-1.12, 0.34, 10.47 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + QD1 ILE 91 OK 98 98 100 100 2.1-2.8 8812=92, 11028/2.1=51...(29) Violated in 0 structures by 0.00 A. Peak 10648 from aliabs.peaks (0.13, 0.94, 17.96 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 73 + QG2 ILE 91 OK 97 97 100 100 4.0-4.3 8588=91, 8586/3.3=83...(32) Violated in 0 structures by 0.00 A. Peak 10649 from aliabs.peaks (0.78, 1.44, 26.96 ppm; 3.66 A): 2 out of 10 assignments used, quality = 0.99: QG2 VAL 73 + HG12 ILE 91 OK 97 97 100 100 2.9-4.3 8593/2.1=79...(28) QD1 LEU 108 + HG12 ILE 91 OK 76 85 90 99 3.7-4.7 9913/7057=51...(23) QD2 LEU 108 - HG12 ILE 91 far 7 71 10 - 4.4-6.6 QD1 LEU 72 - HG12 ILE 91 far 0 93 0 - 4.9-6.3 QD1 LEU 79 - HG12 ILE 91 far 0 92 0 - 5.2-9.0 QD2 LEU 95 - HG12 ILE 91 far 0 95 0 - 5.5-8.4 QD2 LEU 72 - HG12 ILE 91 far 0 99 0 - 5.9-6.5 QG2 THR 74 - HG12 ILE 91 far 0 90 0 - 7.9-9.1 QD1 ILE 136 - HG12 ILE 91 far 0 99 0 - 9.8-12.6 QD2 LEU 126 - HG12 ILE 91 far 0 76 0 - 9.9-13.5 Violated in 7 structures by 0.05 A. Peak 10650 from aliabs.peaks (0.77, 1.06, 26.96 ppm; 3.94 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HG13 ILE 91 OK 100 100 100 100 2.4-4.5 8593/2.1=90...(29) QD1 LEU 108 + HG13 ILE 91 OK 99 100 100 100 3.7-4.8 10173/1.8=75...(19) QD2 LEU 108 + HG13 ILE 91 OK 66 97 70 98 4.2-7.2 ~10173=48, ~9944=35...(17) QD1 LEU 79 - HG13 ILE 91 far 0 60 0 - 5.0-7.8 QD1 LEU 72 - HG13 ILE 91 far 0 100 0 - 5.1-6.5 QD2 LEU 95 - HG13 ILE 91 far 0 65 0 - 5.3-8.3 QD2 LEU 72 - HG13 ILE 91 far 0 81 0 - 5.9-6.4 QD1 ILE 136 - HG13 ILE 91 far 0 99 0 - 9.4-12.0 Violated in 1 structures by 0.01 A. Peak 10651 from aliabs.peaks (0.09, 1.06, 26.96 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10652 from aliabs.peaks (-1.12, 3.20, 65.90 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HA VAL 73 OK 97 97 100 100 3.3-3.8 2.1/8804=99...(33) Violated in 0 structures by 0.00 A. Peak 10653 from aliabs.peaks (-1.12, 0.12, 19.46 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG1 VAL 73 OK 100 100 100 100 3.6-4.0 2.1/8585=92, 8796=87...(33) Violated in 0 structures by 0.00 A. Peak 10654 from aliabs.peaks (-1.12, 0.77, 23.82 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + QG2 VAL 73 OK 100 100 100 100 2.3-3.1 2.1/8594=85...(38) QG1 VAL 82 - QD2 LEU 108 far 4 80 5 - 4.8-7.0 Violated in 0 structures by 0.00 A. Peak 10655 from aliabs.peaks (1.39, 3.20, 65.90 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 82 + HA VAL 73 OK 100 100 100 100 3.7-4.1 2.1/8583=100...(29) HB2 LEU 69 - HA VAL 73 far 0 97 0 - 6.5-8.2 HB2 ARG 109 - HA VAL 73 far 0 100 0 - 8.5-11.8 HG LEU 116 - HA VAL 73 far 0 97 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10656 from aliabs.peaks (1.51, 3.20, 65.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.68: HG3 LYS 76 + HA VAL 73 OK 68 68 100 100 3.3-5.6 3.0/2249=95, ~8589=86...(17) HG3 LYS 85 - HA VAL 73 poor 16 78 20 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 10657 from aliabs.peaks (1.02, 0.12, 19.46 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 116 + QG1 VAL 73 OK 91 92 100 99 4.6-5.6 10227/2.1=83...(10) QD2 LEU 69 + QG1 VAL 73 OK 90 100 90 100 5.1-5.7 ~8595=79, 8459/8551=65...(25) QD2 LEU 116 - QG1 VAL 73 far 0 95 0 - 5.9-6.8 HG12 ILE 136 - QG1 VAL 73 far 0 85 0 - 8.0-9.1 QG2 THR 110 - QG1 VAL 73 far 0 76 0 - 8.6-9.8 Violated in 2 structures by 0.01 A. Peak 10658 from aliabs.peaks (3.72, 0.86, 16.44 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.94: HA ILE 136 + QG2 ILE 83 OK 94 95 100 99 2.2-3.4 9693/10017=54...(19) HA LEU 108 - QG2 ILE 83 far 0 93 0 - 8.3-9.6 HA THR 107 - QG2 ILE 83 far 0 98 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 10659 from aliabs.peaks (1.65, 0.86, 16.44 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.84: HG13 ILE 136 + QG2 ILE 83 OK 84 85 100 100 3.2-4.6 10003/2541=69...(18) HG2 ARG 140 - QG2 ILE 83 far 0 99 0 - 5.7-6.8 HB2 LEU 87 - QG2 ILE 83 far 0 65 0 - 7.3-8.5 HG2 ARG 89 - QG2 ILE 83 far 0 87 0 - 9.0-13.0 Violated in 8 structures by 0.08 A. Peak 10660 from aliabs.peaks (1.37, 0.86, 16.44 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.45: HB2 ARG 109 + QG2 ILE 83 OK 45 92 55 89 3.5-5.4 ~11118=23, 3.6/10027=21...(15) HG2 LYS 86 - QG2 ILE 83 far 0 90 0 - 5.2-6.7 HB VAL 82 - QG2 ILE 83 far 0 89 0 - 5.4-5.7 HG LEU 132 - QG2 ILE 83 far 0 100 0 - 5.6-6.9 Violated in 20 structures by 0.77 A. Peak 10661 from aliabs.peaks (2.01, 0.89, 16.73 ppm; 3.68 A): 4 out of 13 assignments used, quality = 1.00: QE MET 113 + QG2 ILE 136 OK 100 100 100 100 2.9-4.4 9332=100, 9331/4617=85...(12) QE MET 59 + QG2 ILE 101 OK 64 69 95 98 1.8-4.6 10566/10181=42...(27) HB VAL 63 + QG2 ILE 56 OK 55 61 100 91 1.8-3.6 8356/3.2=39...(17) HB ILE 56 + QG2 ILE 56 OK 45 45 100 100 2.1-2.1 2.1=100 HB2 GLN 111 - QG2 ILE 56 far 0 54 0 - 4.9-8.9 QE MET 11 - QG2 ILE 101 far 0 63 0 - 5.1-16.8 QE MET 59 - QG2 ILE 56 far 0 61 0 - 6.1-8.3 HB2 GLN 111 - QG2 ILE 101 far 0 62 0 - 7.3-9.6 QE MET 11 - QG2 ILE 56 far 0 55 0 - 7.7-15.6 HB2 GLU 142 - QG2 ILE 136 far 0 76 0 - 7.8-9.4 QE MET 59 - QG2 ILE 136 far 0 100 0 - 8.9-10.1 HB2 GLN 111 - QG2 ILE 136 far 0 96 0 - 9.1-11.1 HB VAL 63 - QG2 ILE 101 far 0 69 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 10662 from aliabs.peaks (0.67, 2.00, 15.64 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.69: QD2 LEU 79 + QE MET 113 OK 54 60 95 94 1.7-4.8 9317/3722=28...(21) QD1 ILE 83 + QE MET 113 OK 32 90 40 88 2.5-4.8 10004/9329=54...(10) HB3 LEU 116 - QE MET 113 far 0 99 0 - 6.6-9.0 QD2 LEU 64 - QE MET 113 far 0 96 0 - 7.1-8.6 QD1 LEU 126 - QE MET 113 far 0 87 0 - 8.2-11.4 QD2 LEU 66 - QE MET 113 far 0 78 0 - 8.7-9.7 Violated in 13 structures by 0.31 A. Peak 10663 from aliabs.peaks (4.33, 4.67, 52.83 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 12 + HA MET 11 OK 100 100 100 100 4.4-4.4 4.8=100 HA THR 18 - HA MET 11 far 0 96 0 - 8.0-17.8 Violated in 0 structures by 0.00 A. Peak 10664 from aliabs.peaks (2.19, 2.00, 16.84 ppm; 3.04 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 57 - QE MET 59 far 0 60 0 - 4.1-8.2 HB2 GLN 25 - QE MET 11 far 0 98 0 - 8.1-18.0 HB2 MET 113 - QE MET 59 far 0 60 0 - 8.7-11.5 HB2 GLN 25 - QE MET 59 far 0 58 0 - 9.4-13.6 HB2 MET 46 - QE MET 11 far 0 99 0 - 9.7-28.0 Violated in 20 structures by 3.10 A. Peak 10665 from aliabs.peaks (7.30, 1.95, 27.30 ppm; 5.51 A): 1 out of 3 assignments used, quality = 0.43: HZ2 TRP 17 + HG2 PRO 12 OK 43 97 45 100 3.1-20.4 9771/2.3=80...(10) QE PHE 106 - HG13 ILE 83 far 0 27 0 - 8.3-11.2 QD TYR 115 - HG2 PRO 52 far 0 84 0 - 8.6-10.7 Violated in 16 structures by 2.19 A. Peak 10666 from aliabs.peaks (2.43, 1.95, 27.30 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.75: HG2 MET 11 + HG2 PRO 12 OK 63 97 65 100 3.2-7.3 8014/2.3=62, 3.9/8019=59...(29) HG2 GLN 47 + HG2 PRO 52 OK 31 91 40 86 4.2-7.0 ~10678=32, ~10475=30...(12) HG3 GLN 47 - HG2 PRO 52 poor 18 91 20 - 4.5-7.2 HG2 MET 11 - HG2 PRO 52 far 0 87 0 - 5.4-35.3 QE MET 46 - HG2 PRO 52 far 0 89 0 - 6.0-7.2 HG2 MET 46 - HG2 PRO 52 far 0 48 0 - 6.4-9.8 HG3 GLN 25 - HG2 PRO 12 far 0 60 0 - 7.5-19.5 HG3 MET 59 - HG2 PRO 12 far 0 60 0 - 8.8-22.8 Violated in 7 structures by 0.14 A. Peak 10667 from aliabs.peaks (1.60, 2.72, 40.83 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.95: HD2 LYS 61 + HB3 ASP 13 OK 79 99 80 100 3.8-26.9 8008/1.8=57, 9857/3.0=44...(15) HD3 LYS 61 + HB3 ASP 13 OK 78 98 80 100 2.6-25.7 ~8008=54, ~8008=52...(15) Violated in 3 structures by 0.88 A. Peak 10669 from aliabs.peaks (7.77, 2.98, 30.44 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 10670 from aliabs.peaks (2.00, 2.98, 30.44 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: QE MET 11 - HB2 HIS 14 far 5 100 5 - 5.3-10.3 HB VAL 63 - HB2 HIS 14 far 0 99 0 - 5.3-13.8 HB ILE 56 - HB2 HIS 14 far 0 97 0 - 6.7-15.0 QE MET 59 - HB2 HIS 14 far 0 97 0 - 10.0-15.4 Violated in 20 structures by 2.37 A. Peak 10671 from aliabs.peaks (1.46, 4.63, 54.27 ppm; 4.15 A): 3 out of 7 assignments used, quality = 0.93: HB3 LYS 123 + HA ARG 124 OK 71 99 85 84 3.8-5.2 7543/3.0=67, ~7542=28...(7) HG LEU 126 + HA ARG 124 OK 55 99 55 100 3.5-7.3 2.1/9993=80...(27) HG12 ILE 91 + HA LEU 87 OK 43 63 75 91 4.7-6.7 10771/2802=38...(9) HB2 LYS 76 - HA LEU 87 far 9 61 15 - 4.6-7.3 HG3 LYS 86 - HA ASN 139 far 0 48 0 - 5.4-8.3 HG3 LYS 86 - HA LEU 87 far 0 77 0 - 5.5-6.6 QB ALA 134 - HA ASN 139 far 0 26 0 - 8.5-9.0 Violated in 3 structures by 0.01 A. Peak 10672 from aliabs.peaks (0.64, 4.63, 54.27 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 126 + HA ARG 124 OK 91 96 95 100 3.8-5.9 2.1/9993=95, 10342=93...(27) QD2 LEU 79 - HA ARG 124 far 0 100 0 - 9.2-11.8 Violated in 7 structures by 0.18 A. Peak 10673 from aliabs.peaks (0.80, 4.63, 54.27 ppm; 4.05 A): 1 out of 10 assignments used, quality = 0.89: QD2 LEU 126 + HA ARG 124 OK 89 99 90 100 2.6-5.7 9993=96, 2.1/10342=66...(24) QG2 THR 74 - HA ARG 124 far 15 100 15 - 4.6-7.7 QG2 VAL 73 - HA LEU 87 far 0 43 0 - 6.9-8.6 QD1 ILE 136 - HA ASN 139 far 0 29 0 - 7.8-8.7 QD2 LEU 72 - HA LEU 87 far 0 74 0 - 8.2-10.5 QD1 LEU 79 - HA LEU 87 far 0 79 0 - 8.6-10.3 QG1 VAL 80 - HA ASN 139 far 0 48 0 - 8.9-10.5 QD2 LEU 95 - HA LEU 87 far 0 79 0 - 9.2-12.4 QD1 LEU 95 - HA LEU 87 far 0 41 0 - 9.3-11.0 QD1 LEU 79 - HA ASN 139 far 0 49 0 - 9.9-11.1 Violated in 13 structures by 0.25 A. Peak 10674 from aliabs.peaks (0.65, 1.65, 26.40 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HG2 ARG 124 OK 100 100 100 100 2.2-3.3 11072/1.8=96...(40) QD2 LEU 79 - HG2 ARG 124 far 0 95 0 - 6.5-9.9 HB3 LEU 116 - HG2 ARG 124 far 0 76 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 10675 from aliabs.peaks (0.79, 1.65, 26.40 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 126 + HG2 ARG 124 OK 92 92 100 100 2.3-4.4 2.1/11071=65, ~11072=44...(37) QG2 THR 74 + HG2 ARG 124 OK 86 99 100 87 1.9-4.5 4304/11071=27...(11) QG2 VAL 73 - HG2 ARG 124 far 0 85 0 - 7.3-10.0 QD1 LEU 79 - HG2 ARG 124 far 0 99 0 - 7.4-10.5 QD2 LEU 72 - HG2 ARG 124 far 0 100 0 - 9.4-12.2 QD1 LEU 72 - HG2 ARG 124 far 0 78 0 - 9.6-13.4 QG1 VAL 80 - HG2 ARG 124 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 10676 from aliabs.peaks (0.65, 1.58, 26.40 ppm; 4.00 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 3.5-4.5 10257/1.8=81...(37) QD2 LEU 79 + HG3 ARG 109 OK 21 65 35 93 3.8-7.3 8728/3.9=34, 2391=20...(24) QD2 LEU 64 - HG3 ARG 109 far 0 68 0 - 7.4-10.1 HB3 LEU 116 - HG3 ARG 124 far 0 68 0 - 7.4-10.9 QD2 LEU 79 - HG3 ARG 124 far 0 97 0 - 7.7-10.3 HB3 LEU 116 - HG3 ARG 109 far 0 40 0 - 8.7-13.6 QD1 LEU 126 - HG3 ARG 109 far 0 70 0 - 8.8-13.3 Violated in 8 structures by 0.06 A. Peak 10677 from aliabs.peaks (0.81, 1.58, 26.40 ppm; 3.81 A): 3 out of 9 assignments used, quality = 0.97: QG2 THR 74 + HG3 ARG 124 OK 80 99 90 90 2.7-5.1 11070/1.8=36...(12) QD2 LEU 126 + HG3 ARG 124 OK 75 100 75 100 3.6-5.5 2.1/11072=63...(37) QD1 LEU 79 + HG3 ARG 109 OK 45 66 75 91 2.5-5.3 9271/3.9=40, 2400/1.8=29...(20) QG1 VAL 80 - HG3 ARG 109 far 0 70 0 - 6.8-10.0 QD1 LEU 79 - HG3 ARG 124 far 0 98 0 - 8.6-11.1 QG2 THR 74 - HG3 ARG 109 far 0 67 0 - 9.2-11.8 QD1 LEU 95 - HG3 ARG 109 far 0 48 0 - 9.3-12.0 QD2 LEU 72 - HG3 ARG 124 far 0 89 0 - 9.7-13.2 QD2 LEU 95 - HG3 ARG 109 far 0 64 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 10678 from aliabs.peaks (1.49, 3.32, 40.91 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 123 - HD2 ARG 124 poor 15 78 45 43 2.0-7.2 4.2/7555=30...(3) Violated in 14 structures by 1.07 A. Peak 10679 from aliabs.peaks (1.48, 3.22, 40.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.64: HG LEU 126 + HD3 ARG 124 OK 64 81 80 100 2.2-6.2 2.1/10255=81, ~10254=61...(28) Violated in 9 structures by 0.42 A. Peak 10680 from aliabs.peaks (4.25, 1.57, 41.41 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.60: HA3 GLY 78 + HB2 LEU 126 OK 60 60 100 100 2.5-5.4 ~10256=66, ~9839=62...(18) HA3 GLY 78 - HB3 LEU 79 lone 4 23 95 17 4.6-6.1 8712/8591=11...(3) HA ALA 135 - HB3 LEU 79 far 0 43 0 - 9.2-10.8 Violated in 1 structures by 0.01 A. Peak 10681 from aliabs.peaks (3.21, 0.81, 22.01 ppm; 3.88 A): 3 out of 11 assignments used, quality = 0.99: HD3 ARG 124 + QD2 LEU 126 OK 98 98 100 100 1.9-4.3 10255/2.1=61, 9479=52...(26) HD3 ARG 124 + QG2 THR 74 OK 49 83 65 91 1.9-6.2 9479=34, 3.0/11070=28...(11) HA VAL 73 + QG2 THR 74 OK 27 79 35 98 4.7-4.9 3.6/6782=48...(18) HA VAL 73 - QD2 LEU 72 far 0 58 0 - 5.7-6.0 HA VAL 73 - QD2 LEU 126 far 0 95 0 - 6.5-9.4 HB3 TYR 117 - QD2 LEU 126 far 0 100 0 - 7.1-13.6 HB3 TYR 117 - QG2 THR 74 far 0 87 0 - 7.5-10.8 HA VAL 73 - QG1 VAL 80 far 0 88 0 - 8.8-9.2 HB3 TYR 117 - QG1 VAL 80 far 0 96 0 - 9.1-11.7 HA LEU 39 - QG2 THR 74 far 0 77 0 - 9.4-10.5 HD3 ARG 124 - QD2 LEU 72 far 0 62 0 - 9.4-13.2 Violated in 1 structures by 0.00 A. Peak 10682 from aliabs.peaks (3.32, 0.81, 22.01 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.88: HD2 ARG 124 + QD2 LEU 126 OK 80 100 80 100 1.8-5.0 10254/2.1=60, 9477=48...(28) HD2 ARG 124 + QG2 THR 74 OK 39 88 50 89 3.1-6.9 9477=31, 3.0/11070=27...(10) HD3 ARG 109 - QG1 VAL 80 far 0 93 0 - 6.5-8.4 HB3 PHE 38 - QG2 THR 74 far 0 49 0 - 8.0-10.0 HB2 TRP 88 - QD2 LEU 72 far 0 66 0 - 8.7-10.1 HB3 PHE 38 - QD2 LEU 72 far 0 34 0 - 9.5-12.0 HD2 ARG 124 - QD2 LEU 72 far 0 66 0 - 9.8-14.4 Violated in 10 structures by 0.25 A. Peak 10683 from aliabs.peaks (1.99, 1.46, 27.00 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 1.9-4.7 9495/2.1=88, ~9482=51...(39) HB3 GLU 75 - HG LEU 126 far 0 97 0 - 8.4-11.8 HG3 GLU 122 - HG LEU 126 far 0 71 0 - 9.7-13.1 Violated in 4 structures by 0.04 A. Peak 10684 from aliabs.peaks (2.68, 1.01, 27.97 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.95: HB3 TYR 115 + QD1 LEU 116 OK 95 95 100 100 3.5-5.5 1.8/10224=78...(26) HB2 PHE 43 - QD1 LEU 116 far 0 98 0 - 9.0-10.3 Violated in 8 structures by 0.13 A. Peak 10685 from aliabs.peaks (6.34, 1.01, 27.97 ppm; 5.74 A): 1 out of 1 assignment used, quality = 0.74: QD TYR 119 + QD1 LEU 116 OK 74 98 75 100 5.2-7.3 11087/2.1=99, ~11093=69...(10) Violated in 15 structures by 0.57 A. Peak 10686 from aliabs.peaks (6.35, 1.03, 24.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.74: QD TYR 119 + QD2 LEU 116 OK 74 93 80 99 3.8-5.3 8160/8143=61...(12) Violated in 11 structures by 0.40 A. Peak 10687 from aliabs.peaks (6.70, 1.03, 24.44 ppm; 6.26 A): 1 out of 2 assignments used, quality = 0.70: HZ PHE 43 + QD2 LEU 116 OK 70 95 100 74 4.4-5.7 2.2/4743=30, 3.8/4816=20...(6) QE TYR 27 - QD2 LEU 116 far 0 89 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 10689 from aliabs.peaks (1.58, 1.01, 27.97 ppm; 4.93 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 66 + QD1 LEU 116 OK 100 100 100 100 3.4-4.6 1.8/10690=97...(30) HB2 LEU 79 - QD1 LEU 116 poor 8 96 35 24 5.3-8.2 2371/10227=18, 9111/10695=7 HG2 ARG 109 - QD1 LEU 116 far 0 81 0 - 7.2-9.9 HG LEU 108 - QD1 LEU 116 far 0 73 0 - 7.3-8.6 HG3 ARG 124 - QD1 LEU 116 far 0 100 0 - 7.3-10.3 HG3 ARG 109 - QD1 LEU 116 far 0 100 0 - 7.8-10.7 HB2 LEU 97 - QD1 LEU 116 far 0 78 0 - 8.9-11.8 HB2 LEU 126 - QD1 LEU 116 far 0 92 0 - 9.1-12.2 HG2 ARG 55 - QD1 LEU 116 far 0 73 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 10690 from aliabs.peaks (1.45, 1.01, 27.97 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.92: HB3 LEU 66 + QD1 LEU 116 OK 92 92 100 100 2.0-3.9 3.1/9393=70, 3.0/9372=57...(33) HB3 LYS 114 - QD1 LEU 116 far 0 100 0 - 5.2-7.7 HD2 LYS 114 - QD1 LEU 116 far 0 63 0 - 7.5-10.0 HG LEU 126 - QD1 LEU 116 far 0 97 0 - 7.7-11.1 HG12 ILE 91 - QD1 LEU 116 far 0 95 0 - 7.8-9.4 HB3 LYS 123 - QD1 LEU 116 far 0 100 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 10691 from aliabs.peaks (1.74, 1.01, 27.97 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.87: HG LEU 66 + QD1 LEU 116 OK 87 87 100 100 2.2-5.0 2.1/9393=98...(24) HG LEU 95 - QD1 LEU 116 far 0 90 0 - 6.4-9.0 HB3 ARG 109 - QD1 LEU 116 far 0 81 0 - 7.8-9.6 HB3 ARG 35 - QD1 LEU 116 far 0 71 0 - 8.4-11.0 Violated in 3 structures by 0.03 A. Peak 10692 from aliabs.peaks (3.21, 1.03, 24.44 ppm; 4.89 A): 1 out of 7 assignments used, quality = 0.87: HA LEU 39 + QD2 LEU 116 OK 87 96 100 91 3.9-4.9 9376=46, 8151/8143=34...(10) HG3 MET 46 - QD2 LEU 116 far 5 100 5 - 4.8-7.3 HB3 TYR 117 - QD2 LEU 116 far 5 100 5 - 5.8-7.4 HD3 ARG 124 - QD2 LEU 116 far 0 97 0 - 7.4-11.9 HD2 ARG 55 - QD2 LEU 116 far 0 97 0 - 8.3-15.0 HA VAL 73 - QD2 LEU 116 far 0 97 0 - 8.4-9.8 HD3 ARG 55 - QD2 LEU 116 far 0 92 0 - 9.6-15.6 Violated in 1 structures by 0.00 A. Peak 10694 from aliabs.peaks (3.23, 1.01, 27.97 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.63: HB2 TYR 112 + QD1 LEU 116 OK 63 63 100 100 3.2-5.1 2.7/9398=76...(26) HB3 TYR 117 - QD1 LEU 116 far 0 97 0 - 6.0-7.9 HA LEU 39 - QD1 LEU 116 far 0 68 0 - 6.1-6.7 HA VAL 73 - QD1 LEU 116 far 0 71 0 - 6.6-7.8 HG3 MET 46 - QD1 LEU 116 far 0 97 0 - 7.2-9.6 HD3 ARG 124 - QD1 LEU 116 far 0 100 0 - 7.9-11.9 HD2 ARG 55 - QD1 LEU 116 far 0 73 0 - 9.4-14.5 Violated in 9 structures by 0.16 A. Peak 10695 from aliabs.peaks (3.42, 1.01, 27.97 ppm; 6.01 A): 1 out of 2 assignments used, quality = 0.99: HB3 TYR 112 + QD1 LEU 116 OK 99 99 100 100 3.3-5.4 1.8/10694=100...(26) HA THR 74 - QD1 LEU 116 far 0 99 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 10696 from aliabs.peaks (3.92, 1.03, 24.44 ppm; 6.25 A): 1 out of 3 assignments used, quality = 0.99: HA TYR 112 + QD2 LEU 116 OK 99 99 100 100 3.9-5.2 10289/2.1=100...(23) HA MET 46 - QD2 LEU 116 far 0 97 0 - 7.3-8.9 HA LEU 29 - QD2 LEU 116 far 0 68 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 10697 from aliabs.peaks (2.25, 1.03, 24.44 ppm; 6.64 A): 1 out of 3 assignments used, quality = 0.22: HG2 GLU 120 + QD2 LEU 116 OK 22 57 50 76 5.8-10.1 4.9/9437=74, 9567/11093=4 HG2 MET 113 - QD2 LEU 116 far 15 100 15 - 7.1-9.7 HB3 MET 113 - QD2 LEU 116 far 13 87 15 - 7.4-9.5 Violated in 16 structures by 1.05 A. Peak 10698 from aliabs.peaks (0.25, 1.03, 24.44 ppm; 5.95 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 71 + QD2 LEU 116 OK 95 100 95 100 5.2-7.0 8517/2.1=98...(7) Violated in 14 structures by 0.31 A. Peak 10699 from aliabs.peaks (0.26, 1.01, 27.97 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 71 + QD1 LEU 116 OK 99 99 100 100 5.1-6.3 8517=98, 6730/8494=97...(10) Violated in 3 structures by 0.02 A. Peak 10700 from aliabs.peaks (2.40, 1.40, 26.69 ppm; 5.87 A): 4 out of 9 assignments used, quality = 1.00: HG2 MET 46 + HG2 ARG 49 OK 95 96 100 99 4.1-6.5 3.3/10491=82...(8) HB3 PRO 118 + HG2 ARG 49 OK 83 83 100 100 4.4-6.4 ~11511=70, ~10983=65...(25) QE MET 46 + HG LEU 116 OK 74 76 100 98 4.5-6.3 10232/2.1=66...(11) QE MET 46 + HG2 ARG 49 OK 67 69 100 97 4.2-6.7 5.2/8195=65, 10491=60...(8) HG3 GLN 47 - HG2 ARG 49 poor 13 62 55 38 6.0-7.3 8190/6476=29...(3) HG2 GLN 47 - HG2 ARG 49 poor 12 62 20 - 5.6-8.6 HG2 MET 46 - HG LEU 116 far 5 100 5 - 5.7-10.3 HB3 PRO 118 - HG LEU 116 far 0 90 0 - 9.5-10.4 HB ILE 91 - HG LEU 116 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 10701 from aliabs.peaks (2.69, 1.40, 26.69 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 100 100 100 100 2.3-4.2 9377/2.1=100...(25) HB3 TYR 115 - HG2 ARG 49 far 0 96 0 - 8.0-11.1 HB2 PHE 43 - HG LEU 116 far 0 100 0 - 9.1-11.3 HB2 PHE 43 - HG2 ARG 49 far 0 95 0 - 9.5-10.5 HB3 CYS 121 - HG2 ARG 49 far 0 78 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 10702 from aliabs.peaks (2.98, 1.40, 26.69 ppm; 6.61 A): 1 out of 6 assignments used, quality = 0.76: HB2 TYR 115 + HG LEU 116 OK 76 76 100 100 2.3-5.0 ~9377=96, 4.7/7444=91...(24) HE3 LYS 48 - HG2 ARG 49 poor 18 59 30 - 3.9-9.8 HE2 LYS 48 - HG2 ARG 49 poor 14 69 30 66 4.1-9.5 ~10751=40, 3.6/1270=16...(8) HB2 TYR 115 - HG2 ARG 49 far 0 69 0 - 7.9-11.2 HB3 PHE 67 - HG LEU 116 far 0 78 0 - 8.1-10.0 HA VAL 71 - HG LEU 116 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 10703 from aliabs.peaks (0.34, 3.10, 61.73 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 123 + HA TYR 119 OK 100 100 100 100 3.8-5.6 1.8/11098=85...(17) QD2 LEU 42 + HA TYR 119 OK 96 96 100 100 5.7-7.6 2.1/9421=100, ~9420=89...(20) Violated in 0 structures by 0.00 A. Peak 10704 from aliabs.peaks (0.41, 3.10, 61.73 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: HG3 LYS 123 + HA TYR 119 OK 76 76 100 100 2.2-4.1 1.8/11097=85...(16) QD2 LEU 132 - HA TYR 119 far 0 99 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 10705 from aliabs.peaks (2.10, 3.10, 61.73 ppm; 5.57 A): 3 out of 3 assignments used, quality = 1.00: HG2 GLU 122 + HA TYR 119 OK 99 99 100 100 2.9-4.8 3.0/4064=86, 3.0/4072=78...(17) HG2 PRO 118 + HA TYR 119 OK 99 99 100 100 4.1-5.9 ~7466=64, ~7467=58...(11) HD2 ARG 49 + HA TYR 119 OK 22 87 30 84 4.8-9.3 10665/9429=46...(5) Violated in 0 structures by 0.00 A. Peak 10709 from aliabs.peaks (3.98, 2.94, 38.09 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.66: HA GLU 122 + HB2 TYR 119 OK 48 68 70 100 7.1-8.0 ~7505=75, ~3987=74...(14) HA LEU 69 + HB3 PHE 67 OK 35 48 90 80 7.4-8.2 ~8448=40, ~6682=34...(5) HA MET 113 - HB2 TYR 119 lone 1 96 25 2 6.7-9.2 HB3 SER 127 - HB2 TYR 119 far 0 97 0 - 8.6-14.6 HA3 GLY 94 - HB3 PHE 67 far 0 37 0 - 9.0-11.8 HA LYS 114 - HB2 TYR 119 far 0 93 0 - 9.8-11.8 Violated in 5 structures by 0.03 A. Peak 10711 from aliabs.peaks (0.68, 2.94, 38.09 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: HB3 LEU 116 + HB2 TYR 119 OK 99 99 100 100 3.4-7.2 ~11093=85, ~11087=79...(11) QD2 LEU 39 + HB2 TYR 119 OK 58 87 80 83 6.8-8.0 11439/11106=54, 11103=39...(6) QD2 LEU 39 + HB3 PHE 67 OK 55 55 100 100 3.0-4.5 8128/3.0=80...(14) QD2 LEU 66 + HB3 PHE 67 OK 53 66 100 79 5.8-6.8 1921/3.7=48...(3) QD2 LEU 66 - HB2 TYR 119 poor 18 98 30 61 6.7-9.9 ~10790=21, 3889/11102=18...(6) QD2 LEU 64 - HB3 PHE 67 far 0 43 0 - 8.1-8.5 HB3 LEU 116 - HB3 PHE 67 far 0 69 0 - 8.3-10.7 QD1 ILE 83 - HB2 TYR 119 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 10713 from aliabs.peaks (6.33, 2.94, 38.09 ppm; 5.57 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 QD TYR 119 - HB3 PHE 67 far 0 70 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 10714 from aliabs.peaks (6.26, 2.94, 38.09 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.99: QE TYR 119 + HB2 TYR 119 OK 92 92 100 100 4.4-4.5 4.5=100 HZ PHE 38 + HB2 TYR 119 OK 77 78 100 98 3.6-6.9 9396/11102=53...(11) HZ PHE 38 + HB3 PHE 67 OK 42 48 90 98 5.4-8.2 ~8396=86, ~8396=82, 8129/8118=25 QE TYR 119 - HB3 PHE 67 far 0 59 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 10716 from aliabs.peaks (6.25, 2.78, 38.09 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 119 + HB3 TYR 119 OK 96 96 100 100 4.4-4.5 4.5=100 HZ PHE 38 + HB3 TYR 119 OK 84 85 100 99 3.8-7.1 9400/11093=90...(9) Violated in 0 structures by 0.00 A. Peak 10717 from aliabs.peaks (6.34, 2.78, 38.09 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + HB3 TYR 119 OK 99 99 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 10718 from aliabs.peaks (9.05, 3.10, 61.73 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H GLU 120 + HA TYR 119 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10719 from aliabs.peaks (0.54, 2.94, 38.09 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 42 + HB2 TYR 119 OK 98 98 100 100 2.3-4.1 11105/1.8=98...(20) QD1 LEU 42 - HB3 PHE 67 far 0 66 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 10720 from aliabs.peaks (7.14, 1.40, 26.69 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.51: QD TYR 117 + HG LEU 116 OK 51 100 60 86 7.0-7.9 4.5/7453=64, 4665/3.6=35...(4) QD TYR 117 - HG2 ARG 49 poor 8 95 30 29 6.2-8.9 4751/3.0=12, 4751/1271=7...(5) Violated in 20 structures by 0.75 A. Peak 10721 from aliabs.peaks (6.39, 0.67, 44.12 ppm; 6.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10722 from aliabs.peaks (6.30, 1.05, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 38 + HB2 LEU 116 OK 100 100 100 100 4.0-6.9 ~9400=92, ~9400=90...(11) Violated in 1 structures by 0.00 A. Peak 10723 from aliabs.peaks (0.60, 4.53, 60.60 ppm; 6.27 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 66 + HA TYR 115 OK 100 100 100 100 4.9-5.9 9898/2.9=98, 9897/2.9=98...(15) QD1 LEU 132 - HA TYR 115 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 10724 from aliabs.peaks (0.68, 4.53, 60.60 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 66 + HA TYR 115 OK 99 99 100 100 4.5-6.9 8403/2.9=98...(22) HB3 LEU 116 + HA TYR 115 OK 98 98 100 100 6.1-6.5 ~9377=76, ~10290=72...(23) QD2 LEU 39 + HA TYR 115 OK 36 92 60 65 6.8-8.2 8132/3.7=34...(4) QD2 LEU 64 - HA TYR 115 poor 19 63 30 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 10725 from aliabs.peaks (2.96, 3.93, 62.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HB2 TYR 115 + HA TYR 112 OK 97 97 100 100 3.9-7.0 7429/7415=93...(12) HB2 TYR 119 - HA TYR 112 far 0 73 0 - 7.9-10.3 Violated in 2 structures by 0.01 A. Peak 10727 from aliabs.peaks (2.96, 3.25, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.39: HB2 TYR 115 + HB2 TYR 112 OK 39 99 40 99 6.7-9.4 10725/2.9=76...(6) HB2 TYR 119 - HB2 TYR 112 far 0 83 0 - 9.3-11.7 Violated in 19 structures by 1.44 A. Peak 10728 from aliabs.peaks (1.90, 1.39, 29.64 ppm; 6.80 A): 1 out of 12 assignments used, quality = 0.26: HB2 LYS 36 + HB2 ARG 35 OK 26 27 100 97 4.3-7.3 6203/4.3=78, 1.8/676=26...(11) QE MET 68 - HB2 ARG 35 poor 14 31 45 - 5.9-9.5 HB3 GLN 111 - HB2 ARG 109 lone 2 100 95 2 6.6-7.7 HB2 LYS 86 - HB2 ARG 109 far 0 71 0 - 7.8-11.1 HB2 LYS 86 - HB VAL 82 far 0 39 0 - 8.0-9.3 HB3 LEU 69 - HB VAL 82 far 0 63 0 - 8.2-10.0 HB3 LYS 24 - HB2 ARG 35 far 0 42 0 - 8.4-13.6 HB3 LEU 69 - HB2 ARG 109 far 0 99 0 - 9.0-11.2 HB3 ARG 140 - HB2 ARG 109 far 0 100 0 - 9.1-11.5 HB3 LEU 69 - HB2 ARG 35 far 0 40 0 - 9.7-13.2 HB3 ARG 89 - HB VAL 82 far 0 66 0 - 9.8-12.0 HB2 MET 59 - HB2 ARG 109 far 0 92 0 - 10.0-12.9 Violated in 9 structures by 0.17 A. Peak 10730 from aliabs.peaks (1.25, 1.72, 29.64 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.41: HB3 LEU 87 + HB3 GLU 81 OK 41 55 75 100 6.0-9.8 ~8789=73, ~8892=70...(22) HB3 LEU 87 - HB2 GLU 81 poor 12 33 35 - 6.6-10.8 HB2 LEU 132 - HB3 ARG 109 far 0 92 0 - 7.9-10.8 HB2 LEU 132 - HB2 GLU 81 far 0 32 0 - 8.3-9.1 HB2 LEU 132 - HB3 GLU 81 far 0 54 0 - 8.7-10.1 QG2 THR 102 - HB3 ARG 109 far 0 85 0 - 10.0-12.1 Violated in 8 structures by 0.62 A. Peak 10731 from aliabs.peaks (6.84, 1.58, 26.88 ppm; 6.73 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 99 99 100 100 1.8-4.4 9267/3.9=94...(22) HZ2 TRP 88 + HG2 ARG 109 OK 70 70 100 100 2.0-4.0 8828/8807=94...(24) HZ PHE 23 - HG2 ARG 55 poor 9 22 40 - 2.0-12.7 QD PHE 67 - HG3 ARG 124 far 0 67 0 - 8.8-12.5 H LYS 76 - HG3 ARG 124 far 0 39 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 10732 from aliabs.peaks (7.12, 1.58, 26.88 ppm; 6.06 A): 2 out of 12 assignments used, quality = 0.68: QD PHE 106 + HG3 ARG 109 OK 55 98 75 75 4.4-7.3 3.7/10745=53...(7) QD PHE 106 + HG2 ARG 109 OK 30 69 65 66 5.8-7.6 3.7/11591=36...(7) HZ PHE 106 - HG3 ARG 109 far 5 96 5 - 5.5-10.2 QD PHE 106 - HG2 ARG 145 far 4 78 5 - 6.8-18.1 QD PHE 106 - HG3 ARG 145 far 4 78 5 - 6.9-18.7 HZ PHE 106 - HG3 ARG 145 far 4 74 5 - 6.1-23.6 HZ PHE 106 - HG2 ARG 109 far 3 66 5 - 6.8-10.3 QD TYR 117 - HG2 ARG 109 far 0 52 0 - 7.1-10.6 HZ PHE 106 - HG2 ARG 145 far 0 74 0 - 7.4-22.9 QD TYR 117 - HG3 ARG 109 far 0 81 0 - 7.6-10.6 QE PHE 45 - HG3 ARG 124 far 0 69 0 - 8.0-11.0 QD TYR 117 - HG3 ARG 124 far 0 49 0 - 8.5-12.4 Violated in 4 structures by 0.06 A. Peak 10733 from aliabs.peaks (7.32, 1.58, 26.88 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: QD TYR 115 - HG2 ARG 55 poor 16 39 40 - 6.4-10.5 H GLU 81 - HG3 ARG 109 far 5 92 5 - 7.6-11.4 H GLU 81 - HG2 ARG 109 far 0 62 0 - 8.5-9.9 QD TYR 115 - HG2 ARG 109 far 0 71 0 - 9.4-12.3 QD TYR 115 - HG3 ARG 109 far 0 99 0 - 9.7-12.7 Violated in 11 structures by 0.28 A. Peak 10734 from aliabs.peaks (6.85, 1.72, 29.64 ppm; 5.95 A): 1 out of 3 assignments used, quality = 0.93: HZ2 TRP 88 + HB3 ARG 109 OK 93 93 100 100 2.5-4.9 9267/3.0=94...(22) HZ2 TRP 88 - HB2 GLU 81 far 0 33 0 - 8.1-10.2 HZ2 TRP 88 - HB3 GLU 81 far 0 55 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 10735 from aliabs.peaks (6.84, 1.39, 29.64 ppm; 6.41 A): 4 out of 5 assignments used, quality = 1.00: HZ2 TRP 88 + HB2 ARG 109 OK 99 99 100 100 2.0-4.6 9267/3.0=97...(27) HZ2 TRP 88 + HB VAL 82 OK 63 63 100 100 3.8-4.5 8828/2.1=100, ~8925=81...(22) QD PHE 67 + HB2 ARG 35 OK 39 40 100 99 2.5-4.9 9778/3.0=85, ~9776=72...(12) H LYS 76 + HB VAL 82 OK 34 36 95 100 6.2-7.3 ~8821=83, ~8653=78...(9) HZ PHE 23 - HB2 ARG 35 far 0 23 0 - 8.9-18.9 Violated in 0 structures by 0.00 A. Peak 10736 from aliabs.peaks (6.55, 3.11, 43.50 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 117 - HD2 ARG 109 far 10 99 10 - 6.2-10.8 HZ3 TRP 88 - HD2 ARG 109 far 0 63 0 - 7.9-9.3 Violated in 18 structures by 1.04 A. Peak 10737 from aliabs.peaks (6.84, 3.11, 43.50 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HD2 ARG 109 OK 100 100 100 100 4.1-5.7 10741/1.8=71...(20) Violated in 5 structures by 0.06 A. Peak 10738 from aliabs.peaks (7.37, 3.11, 43.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.48: H LYS 114 + HD2 ARG 109 OK 48 97 50 99 5.5-9.1 3729/9338=93, ~10611=62 Violated in 15 structures by 0.99 A. Peak 10739 from aliabs.peaks (6.42, 3.33, 43.50 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.43: HH2 TRP 88 + HD3 ARG 109 OK 43 96 45 100 5.6-7.5 2.5/10741=80...(16) Violated in 16 structures by 0.79 A. Peak 10740 from aliabs.peaks (6.49, 3.30, 43.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10741 from aliabs.peaks (6.85, 3.33, 43.50 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.96: HZ2 TRP 88 + HD3 ARG 109 OK 96 96 100 100 3.7-5.4 11125/1.8=88...(22) Violated in 0 structures by 0.00 A. Peak 10742 from aliabs.peaks (3.82, 3.11, 43.50 ppm; 5.66 A): 2 out of 5 assignments used, quality = 1.00: HA THR 110 + HD2 ARG 109 OK 100 100 100 100 2.4-5.2 9337/9338=92...(11) HA GLN 133 + HD2 ARG 109 OK 22 78 30 92 5.7-7.5 9617/10335=52...(8) HA ALA 104 - HD2 ARG 145 far 0 66 0 - 8.4-27.9 HA ALA 104 - HD3 ARG 145 far 0 65 0 - 8.7-27.4 HA ALA 104 - HD2 ARG 109 far 0 68 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 10743 from aliabs.peaks (3.92, 3.11, 43.50 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HA TYR 112 - HD2 ARG 109 far 5 100 5 - 7.4-10.2 HA2 GLY 143 - HD3 ARG 145 far 0 99 0 - 7.8-11.8 HA2 GLY 143 - HD2 ARG 145 far 0 99 0 - 7.8-11.7 HA LYS 86 - HD2 ARG 109 far 0 68 0 - 7.9-10.4 Violated in 18 structures by 0.63 A. Peak 10744 from aliabs.peaks (3.97, 3.33, 43.50 ppm; 6.80 A): 1 out of 7 assignments used, quality = 0.92: HA PHE 106 + HD3 ARG 109 OK 92 92 100 100 3.7-6.4 3539/3.6=88, 3428/3.6=78...(10) HA MET 113 - HD3 ARG 109 poor 18 63 40 72 6.0-9.3 ~10611=63, 9318/9668=13 HA LYS 86 - HD3 ARG 109 poor 13 78 35 46 6.6-10.7 10011/10034=18...(4) HB3 SER 138 - HD3 ARG 109 poor 8 63 35 36 7.1-10.7 10331/10333=23...(3) HB2 SER 138 - HD3 ARG 109 far 0 65 0 - 7.9-11.8 HB3 SER 103 - HD3 ARG 109 far 0 99 0 - 9.5-12.1 HB3 SER 127 - HD3 ARG 109 far 0 68 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 10745 from aliabs.peaks (3.94, 1.58, 26.88 ppm; 4.91 A): 2 out of 16 assignments used, quality = 0.90: HA PHE 106 + HG3 ARG 109 OK 82 87 95 99 2.3-5.8 3539/2.8=63, 7281/4.3=52...(14) HA PHE 106 + HG2 ARG 109 OK 45 57 80 99 3.3-6.1 3539/2.8=63, 7281/4.3=52...(15) HB3 SER 103 - HG3 ARG 145 far 2 49 5 - 4.3-20.0 HB3 SER 103 - HG2 ARG 145 far 2 49 5 - 4.8-20.8 HA LYS 86 - HG3 ARG 109 far 0 97 0 - 6.1-9.2 HA LYS 86 - HG2 ARG 109 far 0 67 0 - 6.3-9.5 HA TYR 112 - HG2 ARG 109 far 0 68 0 - 6.8-9.6 HA TYR 112 - HG3 ARG 109 far 0 97 0 - 7.4-9.7 HA3 GLY 143 - HG2 ARG 145 far 0 51 0 - 7.9-10.7 HB3 SER 103 - HG3 ARG 109 far 0 68 0 - 8.0-12.0 HA2 GLY 143 - HG2 ARG 145 far 0 72 0 - 8.2-11.2 HA2 GLY 143 - HG3 ARG 145 far 0 72 0 - 8.4-10.6 HA3 GLY 143 - HG3 ARG 145 far 0 51 0 - 8.5-10.7 HB3 SER 103 - HG2 ARG 109 far 0 43 0 - 9.0-12.0 HD3 PRO 129 - HG3 ARG 124 far 0 65 0 - 9.6-13.8 HA PHE 106 - HG3 ARG 145 far 0 65 0 - 10.0-21.4 Violated in 2 structures by 0.01 A. Peak 10747 from aliabs.peaks (3.09, 1.00, 28.66 ppm; 6.03 A): 1 out of 5 assignments used, quality = 0.78: HD2 ARG 109 + HG12 ILE 136 OK 78 78 100 100 2.4-4.8 9669/2.1=100, ~9668=91...(29) HE2 LYS 86 - HG12 ILE 136 far 0 65 0 - 7.7-12.1 HA ALA 105 - HG12 ILE 136 far 0 93 0 - 8.4-12.6 HB3 TRP 88 - HG12 ILE 136 far 0 87 0 - 8.8-12.2 HE3 LYS 86 - HG12 ILE 136 far 0 63 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 10748 from aliabs.peaks (3.32, 3.71, 64.37 ppm; 6.09 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + HA ILE 136 OK 100 100 100 100 2.1-5.8 9668/4636=97...(11) HB2 TRP 88 - HA ILE 136 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10749 from aliabs.peaks (3.09, 3.71, 64.37 ppm; 5.90 A): 1 out of 5 assignments used, quality = 0.71: HD2 ARG 109 + HA ILE 136 OK 71 71 100 100 2.9-6.6 9669/4636=98...(15) HE2 LYS 86 - HA ILE 136 poor 18 73 25 - 6.4-10.3 HE3 LYS 86 - HA ILE 136 far 0 71 0 - 7.5-10.4 HA ALA 105 - HA ILE 136 far 0 89 0 - 9.0-11.9 HB3 TRP 88 - HA ILE 136 far 0 92 0 - 9.0-11.7 Violated in 1 structures by 0.03 A. Peak 10750 from aliabs.peaks (3.31, 1.67, 28.66 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.92: HD3 ARG 109 + HG13 ILE 136 OK 92 92 100 100 1.9-3.6 ~9669=99, ~9669=97...(17) HB2 TRP 88 - HD3 LYS 93 far 0 94 0 - 8.4-12.1 HB2 TRP 88 - HG13 ILE 136 far 0 100 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 10751 from aliabs.peaks (3.08, 1.67, 28.66 ppm; 5.79 A): 1 out of 9 assignments used, quality = 0.36: HD3 ARG 49 + HD3 LYS 48 OK 36 91 60 66 6.0-7.5 6469/1215=27, ~1288=13...(11) HD3 ARG 49 - HD2 LYS 48 poor 18 95 30 62 5.9-7.7 6469/1215=25, ~1288=13...(9) HA TYR 119 - HD3 LYS 48 far 0 62 0 - 8.0-13.2 HA TYR 119 - HD2 LYS 48 far 0 66 0 - 8.5-13.2 HA ALA 105 - HD3 LYS 93 far 0 65 0 - 8.5-12.7 HA ALA 105 - HG13 ILE 136 far 0 73 0 - 8.5-11.9 HB3 TRP 88 - HD3 LYS 93 far 0 92 0 - 8.9-12.3 HB3 TRP 88 - HG13 ILE 136 far 0 99 0 - 9.3-11.8 HE2 LYS 86 - HG13 ILE 136 far 0 89 0 - 9.4-13.1 Violated in 20 structures by 0.92 A. Peak 10752 from aliabs.peaks (2.79, 0.78, 13.00 ppm; 4.43 A): 0 out of 6 assignments used, quality = 0.00: HE3 LYS 114 - QD1 ILE 136 far 0 71 0 - 5.8-10.7 HB3 ASN 139 - QD1 ILE 136 far 0 98 0 - 6.9-7.9 HB3 ASN 84 - QD1 ILE 136 far 0 100 0 - 7.2-9.3 HB2 ASN 130 - QD1 ILE 136 far 0 63 0 - 7.9-8.6 HB2 ASN 128 - QD1 ILE 136 far 0 98 0 - 8.1-9.9 HG3 GLN 111 - QD1 ILE 136 far 0 97 0 - 9.5-12.0 Violated in 20 structures by 1.67 A. Peak 10755 from aliabs.peaks (4.27, 0.78, 13.00 ppm; 5.39 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 135 + QD1 ILE 136 OK 96 96 100 100 4.6-5.7 2.1/9689=100...(17) HA SER 138 - QD1 ILE 136 far 0 99 0 - 7.6-8.4 HA ARG 140 - QD1 ILE 136 far 0 81 0 - 7.8-8.5 HA3 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.8-10.8 HA PRO 118 - QD1 ILE 136 far 0 76 0 - 9.2-10.4 Violated in 6 structures by 0.06 A. Peak 10756 from aliabs.peaks (4.65, 0.78, 13.00 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.81: HA PRO 129 + QD1 ILE 136 OK 81 81 100 100 6.0-6.8 9592/9685=97...(7) HA ASN 139 - QD1 ILE 136 far 0 100 0 - 7.8-8.7 HA GLN 111 - QD1 ILE 136 far 0 99 0 - 8.8-9.9 Violated in 1 structures by 0.00 A. Peak 10759 from aliabs.peaks (1.75, 0.78, 13.00 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.62: HB ILE 83 + QD1 ILE 136 OK 62 89 70 99 3.8-6.2 9643/9689=47, ~11042=36...(23) HG3 ARG 140 - QD1 ILE 136 far 0 93 0 - 5.9-6.8 HB2 GLU 81 - QD1 ILE 136 far 0 92 0 - 8.7-10.7 HB3 GLU 81 - QD1 ILE 136 far 0 65 0 - 8.9-11.3 Violated in 20 structures by 0.95 A. Peak 10760 from aliabs.peaks (1.39, 1.93, 27.86 ppm; 4.36 A): 3 out of 11 assignments used, quality = 1.00: HB VAL 82 + HG13 ILE 83 OK 100 100 100 100 3.0-3.8 6906/6913=67...(18) HG2 LYS 86 + HB2 LYS 86 OK 71 71 100 100 2.2-2.7 2.9=100 HB2 ARG 109 + HG13 ILE 83 OK 60 100 60 100 3.2-6.3 1.8/11118=69...(19) HG LEU 132 - HG13 ILE 83 far 0 97 0 - 7.2-8.7 HG2 ARG 49 - HG2 PRO 52 far 0 51 0 - 7.5-10.1 HG2 LYS 86 - HG13 ILE 83 far 0 100 0 - 7.6-9.3 HB2 ARG 109 - HB2 LYS 86 far 0 71 0 - 7.8-11.1 HB3 ARG 49 - HG2 PRO 52 far 0 33 0 - 8.0-10.8 HB VAL 82 - HB2 LYS 86 far 0 71 0 - 8.0-9.3 HB2 LEU 69 - HG13 ILE 83 far 0 100 0 - 9.5-11.6 HD3 LYS 76 - HB2 LYS 86 far 0 37 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 10761 from aliabs.peaks (1.69, 1.93, 27.86 ppm; 5.14 A): 2 out of 9 assignments used, quality = 0.75: HD2 LYS 86 + HB2 LYS 86 OK 67 67 100 100 2.8-3.9 3.5=100 HG13 ILE 136 + HG13 ILE 83 OK 25 71 35 100 5.4-6.7 ~10021=76, 11042/3.2=76...(19) HD2 LYS 86 - HG13 ILE 83 poor 20 98 20 - 5.8-9.7 HG2 ARG 89 - HB2 LYS 86 far 6 41 15 - 4.3-10.1 HB2 LYS 85 - HB2 LYS 86 far 4 39 10 - 4.8-7.0 HB2 LYS 85 - HG13 ILE 83 far 0 65 0 - 7.6-9.3 HD2 LYS 48 - HG2 PRO 52 far 0 30 0 - 9.1-12.3 HD3 LYS 48 - HG2 PRO 52 far 0 40 0 - 9.6-12.9 HG2 ARG 89 - HG13 ILE 83 far 0 68 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 10762 from aliabs.peaks (3.13, 1.93, 27.86 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: HA VAL 80 + HG13 ILE 83 OK 100 100 100 100 3.9-4.8 8742/2.1=100...(17) HA LEU 79 + HG13 ILE 83 OK 99 99 100 100 3.7-4.9 8794/9991=78...(14) HD2 ARG 109 + HG13 ILE 83 OK 85 85 100 100 4.8-6.6 ~10030=98, ~10009=97...(24) HA ALA 105 + HG13 ILE 83 OK 21 65 70 47 6.4-8.3 9986/9991=20...(5) HA ALA 105 - HB2 LYS 86 poor 17 39 80 55 6.6-9.1 ~9214=29, ~9214=25...(4) HB2 TRP 17 - HG3 PRO 12 poor 7 28 25 - 4.4-17.0 HB3 PHE 106 - HB2 LYS 86 far 3 67 5 - 7.5-11.4 HB3 ASN 96 - HG2 PRO 12 far 1 25 5 - 6.5-26.6 HB3 PHE 106 - HG13 ILE 83 far 0 98 0 - 8.3-11.3 HB3 ASN 96 - HG3 PRO 12 far 0 49 0 - 8.3-27.9 HD2 ARG 109 - HB2 LYS 86 far 0 54 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 10763 from aliabs.peaks (2.95, 4.11, 62.82 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HE2 LYS 93 - HA THR 99 far 10 100 10 - 6.6-11.9 HE3 LYS 93 - HA THR 99 far 5 100 5 - 7.5-12.0 HB2 PHE 106 - HA THR 99 far 0 99 0 - 9.2-13.7 Violated in 18 structures by 0.95 A. Peak 10764 from aliabs.peaks (4.08, 2.95, 41.80 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 90 - HE2 LYS 93 far 15 100 15 - 5.1-7.5 HA GLU 90 - HE3 LYS 93 far 0 92 0 - 5.4-8.0 HA PRO 52 - HE2 LYS 48 far 0 71 0 - 8.7-11.5 HA PRO 52 - HE3 LYS 48 far 0 70 0 - 9.0-11.8 HD3 PRO 118 - HE3 LYS 48 far 0 96 0 - 9.4-16.0 HA GLU 90 - HE2 LYS 85 far 0 100 0 - 9.4-14.6 HA LEU 132 - HE2 LYS 85 far 0 100 0 - 9.7-13.7 Violated in 20 structures by 1.15 A. Peak 10766 from aliabs.peaks (2.02, 1.24, 42.12 ppm; 6.29 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.8-4.8 8898/2804=100, ~10973=87...(22) HB3 GLU 90 + HB3 LEU 87 OK 97 97 100 100 4.2-5.7 ~10973=87, ~8898=86...(25) Violated in 0 structures by 0.00 A. Peak 10767 from aliabs.peaks (2.28, 1.24, 42.12 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.5-4.6 ~10973=100, 8642/3.1=91...(25) HG3 GLU 90 + HB3 LEU 87 OK 85 85 100 100 2.7-4.7 ~8642=86, ~8898=78...(27) HG3 GLU 75 + HB3 LEU 87 OK 54 95 75 77 6.1-8.8 10008/8878=57...(6) HG3 GLU 81 - HB3 LEU 87 poor 18 89 20 - 6.2-10.6 Violated in 0 structures by 0.00 A. Peak 10768 from aliabs.peaks (2.28, 1.62, 42.12 ppm; 6.49 A): 6 out of 6 assignments used, quality = 1.00: HG2 GLU 90 + HB2 LEU 87 OK 99 99 100 100 4.1-6.3 1.8/10973=99...(30) HG3 GLU 90 + HB2 LEU 87 OK 78 78 100 100 4.2-6.4 ~8642=82, ~8898=73...(32) HG3 GLU 75 + HB2 LEU 87 OK 58 97 70 85 6.5-9.3 10008/8880=54...(10) HG3 GLU 81 + HB2 LEU 87 OK 37 93 40 100 5.0-9.2 8789/3.2=87, ~8892=79...(13) HG3 GLN 62 + HB3 LEU 64 OK 31 76 75 55 5.7-9.8 8345/3.1=53, 8344/3225=3 HG2 GLN 62 + HB3 LEU 64 OK 22 78 50 57 6.8-9.9 ~8345=56 Violated in 0 structures by 0.00 A. Peak 10769 from aliabs.peaks (2.27, 1.31, 26.06 ppm; 6.37 A): 5 out of 10 assignments used, quality = 1.00: HG2 GLU 90 + HG LEU 87 OK 100 100 100 100 2.2-7.0 ~10973=88, ~8898=84...(23) HG3 GLU 90 + HG LEU 87 OK 97 97 100 100 2.1-6.9 10973/3.0=94, ~8642=90...(24) HB3 MET 113 + HG LEU 79 OK 84 89 95 100 4.2-8.5 9323/2.1=100, ~9326=82...(27) HG2 MET 113 + HG LEU 79 OK 74 74 100 100 3.9-7.2 ~8543=95, ~8725=93...(26) HG3 GLU 81 + HG LEU 87 OK 46 71 65 100 4.8-9.7 ~8892=88, ~8892=84...(18) HG3 GLU 75 - HG LEU 87 poor 16 81 25 81 5.9-8.9 10008/11566=52...(10) HG2 GLU 131 - HG LEU 79 far 13 87 15 - 7.0-11.2 HG3 GLU 81 - HG LEU 79 far 6 57 10 - 6.5-9.4 HG2 GLU 120 - HG LEU 79 lone 6 77 65 11 4.9-9.1 ~11605=3, ~11582=2, 3.0/8724=1 HG3 GLU 120 - HG LEU 79 lone 3 66 50 10 4.5-9.6 11605/3.0=3, ~11605=2...(4) Violated in 0 structures by 0.00 A. Peak 10770 from aliabs.peaks (1.85, 1.62, 42.12 ppm; 5.10 A): 2 out of 7 assignments used, quality = 0.96: HB3 LYS 76 + HB2 LEU 87 OK 90 100 90 100 2.9-6.0 ~10772=64, ~11145=62...(33) HB3 LYS 85 + HB2 LEU 87 OK 58 97 60 100 2.4-6.3 11673/7001=72...(32) HG LEU 69 - HB3 LEU 64 far 0 94 0 - 7.5-8.0 HG LEU 69 - HB2 LEU 87 far 0 100 0 - 8.4-12.5 HB VAL 80 - HB2 LEU 87 far 0 65 0 - 9.4-12.3 HB2 LYS 93 - HB2 LEU 87 far 0 95 0 - 9.8-11.4 HB3 LEU 126 - HB2 LEU 87 far 0 100 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 10771 from aliabs.peaks (1.43, 0.71, 22.08 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.28: HG12 ILE 91 + QD2 LEU 87 OK 28 99 30 92 2.4-6.1 11027/10055=35...(12) HB2 ARG 35 - QD2 LEU 39 far 0 38 0 - 5.1-6.5 HG3 LYS 93 - QD2 LEU 87 far 0 85 0 - 8.7-11.2 HB3 LYS 114 - QD2 LEU 39 far 0 52 0 - 8.7-10.5 HB3 LYS 123 - QD2 LEU 39 far 0 57 0 - 8.9-12.5 HG2 LYS 24 - QD2 LEU 39 far 0 67 0 - 9.6-12.0 Violated in 15 structures by 1.64 A. Peak 10772 from aliabs.peaks (1.45, 0.72, 25.72 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.81: HB2 LYS 76 + QD1 LEU 87 OK 81 81 100 100 1.6-1.9 11146/2.1=51...(44) HG12 ILE 91 - QD1 LEU 87 far 0 90 0 - 4.6-5.7 HG3 LYS 86 - QD1 LEU 87 far 0 98 0 - 5.8-7.6 HG LEU 126 - QD1 LEU 87 far 0 99 0 - 7.1-11.1 QB ALA 134 - QD1 LEU 87 far 0 60 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 10773 from aliabs.peaks (3.14, 1.32, 27.86 ppm; 5.26 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 80 + HG12 ILE 83 OK 100 100 100 100 4.6-5.3 8742/2.1=99, 2412/3.0=90...(19) HA LEU 79 + HG12 ILE 83 OK 99 100 100 99 5.1-6.1 2359=44, 4.0/2401=41...(13) HD2 ARG 109 + HG12 ILE 83 OK 76 76 100 100 3.4-5.0 ~10030=79, ~10009=77...(17) HB3 PHE 106 - HG12 ILE 83 far 0 95 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 10774 from aliabs.peaks (7.50, 3.67, 64.81 ppm; 6.55 A): 1 out of 1 assignment used, quality = 0.81: HD1 TRP 88 + HA ILE 83 OK 81 81 100 100 2.9-3.4 2.6/8914=100, ~8923=79...(19) Violated in 0 structures by 0.00 A. Peak 10775 from aliabs.peaks (7.62, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H VAL 82 + HA ILE 83 OK 95 95 100 100 5.3-5.5 4.0/9988=96, 3.2/8819=93...(17) Violated in 0 structures by 0.00 A. Peak 10776 from aliabs.peaks (7.99, 3.67, 64.81 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10777 from aliabs.peaks (7.36, 0.86, 16.44 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: H LYS 114 - QG2 ILE 83 far 0 83 0 - 9.1-10.3 Violated in 20 structures by 2.72 A. Peak 10778 from aliabs.peaks (7.50, 0.86, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.87: HD1 TRP 88 + QG2 ILE 83 OK 87 87 100 100 3.7-4.8 2.6/8836=100, ~8914=85...(16) Violated in 0 structures by 0.00 A. Peak 10779 from aliabs.peaks (6.95, 0.68, 15.18 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.65: QD TYR 112 + QD1 ILE 83 OK 65 76 100 86 4.3-5.4 10187/11045=57...(5) Violated in 1 structures by 0.01 A. Peak 10780 from aliabs.peaks (6.74, 0.68, 15.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.75: QE TYR 112 + QD1 ILE 83 OK 75 76 100 99 4.8-6.0 2.2/10779=99...(3) Violated in 0 structures by 0.00 A. Peak 10781 from aliabs.peaks (6.43, 0.68, 15.18 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QD1 ILE 83 OK 100 100 100 100 3.6-4.5 2.5/10019=100...(16) Violated in 0 structures by 0.00 A. Peak 10782 from aliabs.peaks (6.84, 0.86, 16.44 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + QG2 ILE 83 OK 100 100 100 100 3.8-4.9 2.8/8923=77...(23) Violated in 6 structures by 0.09 A. Peak 10783 from aliabs.peaks (6.42, 0.86, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + QG2 ILE 83 OK 96 96 100 100 5.9-7.0 2.5/10782=100...(18) Violated in 3 structures by 0.02 A. Peak 10784 from aliabs.peaks (0.60, 1.93, 27.86 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG13 ILE 83 OK 100 100 100 100 4.2-5.3 10004/2.1=100...(21) Violated in 0 structures by 0.00 A. Peak 10785 from aliabs.peaks (0.78, 1.93, 27.86 ppm; 5.32 A): 4 out of 14 assignments used, quality = 1.00: QD1 LEU 79 + HG13 ILE 83 OK 93 93 100 100 2.3-3.7 9941/9991=55...(26) QG2 VAL 73 + HG13 ILE 83 OK 91 96 100 96 4.9-5.7 11036/9991=61, ~10019=52...(8) QD1 ILE 136 + HG13 ILE 83 OK 78 98 80 100 4.5-6.9 10759/3.0=91...(24) QG1 VAL 80 + HG13 ILE 83 OK 78 78 100 100 5.3-6.2 ~9984=83, ~9946=81...(23) QD1 LEU 108 - HG13 ILE 83 far 4 83 5 - 6.1-8.0 QD1 LEU 108 - HB2 LYS 86 far 0 52 0 - 7.1-10.3 QD2 LEU 108 - HG13 ILE 83 far 0 68 0 - 7.4-9.1 QD2 LEU 126 - HG13 ILE 83 far 0 78 0 - 8.1-11.9 QG2 THR 74 - HG13 ILE 83 far 0 92 0 - 8.3-9.3 QD1 LEU 79 - HB2 LYS 86 far 0 61 0 - 8.7-10.1 QG2 VAL 73 - HB2 LYS 86 far 0 64 0 - 9.0-10.4 QD2 LEU 108 - HB2 LYS 86 far 0 41 0 - 9.4-12.3 QG1 VAL 80 - HB2 LYS 86 far 0 49 0 - 9.6-10.5 QD1 ILE 136 - HB2 LYS 86 far 0 67 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 10786 from aliabs.peaks (0.64, 3.84, 56.99 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.94: QD2 LEU 64 + HA LEU 66 OK 92 92 100 100 3.6-3.9 8478/8462=85...(12) QD1 ILE 56 + HA LEU 66 OK 32 97 35 95 5.5-7.4 10595/10563=71...(8) QD2 LEU 79 - HA LEU 66 far 0 100 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 10789 from aliabs.peaks (6.25, 1.58, 43.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.77: HZ PHE 38 + HB2 LEU 66 OK 77 81 95 100 3.9-8.1 9400/11090=98...(8) QE TYR 119 - HB2 LEU 66 far 5 93 5 - 7.4-10.8 Violated in 3 structures by 0.11 A. Peak 10790 from aliabs.peaks (6.32, 1.47, 43.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.87: QE PHE 38 + HB3 LEU 66 OK 75 76 100 99 3.5-5.6 ~10789=68, 8397/6649=44...(14) QD TYR 119 + HB3 LEU 66 OK 49 87 60 94 6.4-9.0 10735/8154=68...(7) Violated in 0 structures by 0.00 A. Peak 10791 from aliabs.peaks (6.28, 0.69, 24.82 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.94: QE PHE 38 + QD2 LEU 66 OK 94 95 100 100 4.2-7.0 11157/2.1=86...(15) Violated in 1 structures by 0.01 A. Peak 10792 from aliabs.peaks (0.03, 0.69, 24.82 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 39 + QD2 LEU 66 OK 98 98 100 100 3.5-4.4 ~11496=87, ~11497=83...(42) Violated in 0 structures by 0.00 A. Peak 10794 from aliabs.peaks (7.16, 1.40, 25.32 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.57: QD TYR 27 + HG2 LYS 36 OK 57 57 100 100 3.0-6.4 2.2/10777=84, ~9779=83...(32) QD PHE 106 - HG2 LYS 86 far 0 30 0 - 8.5-12.1 Violated in 2 structures by 0.04 A. Peak 10796 from aliabs.peaks (6.57, 1.58, 25.32 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10797 from aliabs.peaks (6.69, 1.73, 28.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 27 + HD2 LYS 36 OK 97 97 100 100 2.2-5.7 9779/710=100...(24) HZ PHE 43 - HD2 LYS 36 far 0 85 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 10798 from aliabs.peaks (2.42, 3.02, 42.13 ppm; 5.52 A): 2 out of 2 assignments used, quality = 0.98: HB3 PRO 33 + HE3 LYS 36 OK 91 92 100 99 2.8-5.9 ~9790=56, 2.3/10615=56...(19) HB3 PRO 33 + HE2 LYS 36 OK 82 92 90 99 2.8-7.3 ~9790=56, ~10615=45...(17) Violated in 1 structures by 0.01 A. Peak 10799 from aliabs.peaks (2.23, 3.02, 42.13 ppm; 5.57 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 37 + HE3 LYS 36 OK 99 100 100 100 3.1-5.4 11470/3.0=83...(12) HG2 GLU 37 + HE2 LYS 36 OK 94 100 95 100 3.4-6.7 11470/3.0=83...(12) HG2 GLU 28 - HE3 LYS 36 far 0 97 0 - 7.8-13.7 HG2 GLU 28 - HE2 LYS 36 far 0 96 0 - 8.6-12.7 HB2 GLU 28 - HE3 LYS 36 far 0 100 0 - 9.2-14.3 HB2 GLU 28 - HE2 LYS 36 far 0 100 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 10800 from aliabs.peaks (2.22, 1.82, 28.90 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.82: HG2 GLU 37 + HD3 LYS 36 OK 82 85 100 96 2.1-4.2 6229/6223=42...(15) HG2 GLU 28 - HD3 LYS 36 far 0 100 0 - 7.7-12.4 HB2 GLU 28 - HD3 LYS 36 far 0 98 0 - 9.6-13.0 Violated in 4 structures by 0.02 A. Peak 10801 from aliabs.peaks (7.62, 1.40, 30.17 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.72: H VAL 82 + HB VAL 82 OK 72 72 100 100 2.3-2.6 4.0=100 H VAL 82 - HB2 ARG 109 far 2 36 5 - 7.6-10.4 H LEU 66 - HB2 ARG 35 far 0 87 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 10802 from aliabs.peaks (6.83, 1.40, 30.17 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: QD PHE 67 + HB2 ARG 35 OK 100 100 100 100 2.5-4.9 9778/3.0=81, ~9776=79...(12) HZ2 TRP 88 + HB VAL 82 OK 81 81 100 100 3.8-4.5 8828/2.1=100, ~8925=87...(21) H LYS 76 + HB VAL 82 OK 62 62 100 100 6.2-7.3 ~8821=88, 8823/2.1=85...(8) HZ2 TRP 88 + HB2 ARG 109 OK 42 42 100 100 2.0-4.6 9267/3.0=99...(27) Violated in 0 structures by 0.00 A. Peak 10804 from aliabs.peaks (1.75, 2.69, 42.22 ppm; 5.76 A): 1 out of 3 assignments used, quality = 0.85: HB3 ARG 35 + HB2 ASP 32 OK 85 85 100 100 2.2-6.1 11168/1.8=89, ~11169=71...(9) HD2 LYS 36 - HB2 ASP 32 lone 5 89 40 14 5.9-9.1 2.9/10805=8, 2441/10813=6 HG LEU 39 - HB2 ASP 32 far 0 73 0 - 7.4-8.7 Violated in 2 structures by 0.03 A. Peak 10805 from aliabs.peaks (1.43, 2.69, 42.22 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.73: HB2 ARG 35 + HB2 ASP 32 OK 73 73 100 100 2.5-4.8 1.8/10804=93, ~11168=89...(11) HG2 LYS 36 - HB2 ASP 32 poor 12 65 35 54 6.2-9.5 10781/10820=33...(3) Violated in 0 structures by 0.00 A. Peak 10806 from aliabs.peaks (1.02, 2.69, 42.22 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 116 - HB2 ASP 32 far 0 97 0 - 9.7-12.6 Violated in 20 structures by 4.55 A. Peak 10807 from aliabs.peaks (1.79, 3.78, 61.72 ppm; 6.18 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 39 + HA TYR 27 OK 92 92 100 100 4.8-6.7 2.1/8046=100, ~11186=34...(13) HB3 ARG 35 + HA TYR 27 OK 82 83 100 99 2.5-6.2 2.9/8044=95, 857/8046=41...(10) HB2 LYS 24 - HA TYR 27 poor 13 63 20 - 6.0-7.8 HG LEU 66 - HA TYR 27 far 0 65 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 10808 from aliabs.peaks (1.43, 3.78, 61.72 ppm; 5.74 A): 3 out of 3 assignments used, quality = 0.94: HB2 ARG 35 + HA TYR 27 OK 70 78 90 99 3.3-6.9 2.9/8044=89...(13) HG2 LYS 24 + HA TYR 27 OK 58 89 70 93 4.5-8.1 10901/3.0=65, ~11359=42...(9) HG2 LYS 36 + HA TYR 27 OK 57 71 80 100 4.9-7.7 3.0/10970=86...(21) Violated in 0 structures by 0.00 A. Peak 10811 from aliabs.peaks (7.80, 2.97, 38.91 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10813 from aliabs.peaks (6.67, 1.87, 32.12 ppm; 5.83 A): 1 out of 1 assignment used, quality = 0.98: * QE TYR 27 + HB2 LYS 36 OK 98 98 100 100 2.0-5.1 4789/3.0=84...(24) Violated in 0 structures by 0.00 A. Peak 10814 from aliabs.peaks (7.16, 1.87, 32.12 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.94: QD TYR 27 + HB2 LYS 36 OK 78 78 100 100 2.0-5.8 3.7/10970=70...(28) H LYS 36 + HB2 LYS 36 OK 71 71 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 10815 from aliabs.peaks (6.66, 2.83, 39.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.79: QE TYR 27 + HB2 ASP 40 OK 79 90 90 97 2.7-8.0 ~11184=66, 10816/3.0=62...(8) QE TYR 27 - HB3 ASN 54 far 0 47 0 - 9.1-20.2 Violated in 5 structures by 0.19 A. Peak 10816 from aliabs.peaks (6.68, 4.42, 57.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.50: QE TYR 27 + HA ASP 40 OK 50 100 50 99 4.5-9.9 2.2/11184=93...(5) Violated in 12 structures by 0.99 A. Peak 10817 from aliabs.peaks (7.24, 2.83, 39.41 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: H GLU 37 + HB2 ASP 40 OK 83 83 100 100 5.4-5.7 ~883=81, 4.5/10283=78...(18) Violated in 0 structures by 0.00 A. Peak 10818 from aliabs.peaks (1.08, 4.36, 52.38 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + HA ASP 65 OK 100 100 100 100 2.0-4.3 10901=100, 2.1/10902=88...(23) HG2 ARG 35 - HA ASP 65 far 0 71 0 - 6.2-10.4 HB2 LEU 116 - HA ASP 65 far 0 68 0 - 9.7-11.5 Violated in 1 structures by 0.00 A. Peak 10819 from aliabs.peaks (1.68, 4.36, 52.38 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: HB2 MET 68 + HA ASP 65 OK 100 100 100 100 6.0-6.5 11529/3.0=95, ~11480=84...(16) HG LEU 26 + HA ASP 65 OK 93 93 100 100 2.6-5.4 2.1/11188=100...(17) HB2 LEU 95 + HA ASP 65 OK 73 97 75 100 4.8-8.5 1.8/8385=100, ~8730=77...(18) HB3 LEU 95 + HA ASP 65 OK 62 65 95 100 4.6-8.2 ~8730=77, ~8730=77...(18) HB3 LEU 26 + HA ASP 65 OK 60 60 100 100 4.9-5.7 3.1/10901=100...(18) HG LEU 97 + HA ASP 65 OK 22 99 40 54 6.3-12.7 ~6627=17, ~1855=15...(9) HB2 PRO 57 - HA ASP 65 far 4 87 5 - 7.5-9.8 HB VAL 71 - HA ASP 65 far 0 97 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 10820 from aliabs.peaks (1.48, 4.36, 52.38 ppm; 6.52 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 29 + HA ASP 65 OK 100 100 100 100 3.7-6.1 3.1/8062=100...(18) HB3 LEU 66 + HA ASP 65 OK 89 89 100 100 4.9-5.8 3.9/6634=99, 3.1/9885=90...(9) Violated in 0 structures by 0.00 A. Peak 10821 from aliabs.peaks (3.17, 6.94, 131.34 ppm; 4.96 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 55 - QD PHE 23 far 3 65 5 - 5.4-11.3 HB2 TRP 17 - QD PHE 23 far 0 99 0 - 6.7-14.9 HA LEU 39 - QD PHE 23 far 0 57 0 - 7.0-12.7 Violated in 20 structures by 2.45 A. Peak 10822 from aliabs.peaks (2.75, 6.94, 131.34 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: HB3 PHE 43 - QD PHE 23 far 10 98 10 - 4.7-11.9 HB3 ASP 16 - QD PHE 23 lone 5 97 35 16 5.3-15.9 9364/8238=9, 9365/4797=5 HB2 ASN 54 - QD PHE 23 far 0 97 0 - 7.9-11.9 HB3 ASP 40 - QD PHE 23 far 0 100 0 - 8.0-13.9 HG3 GLN 111 - QD PHE 23 far 0 57 0 - 9.9-15.6 Violated in 11 structures by 0.53 A. Peak 10823 from aliabs.peaks (3.86, 2.97, 38.91 ppm; 5.66 A): 4 out of 5 assignments used, quality = 0.94: HA LYS 36 + HB3 TYR 27 OK 70 100 70 100 5.1-7.4 11205/4.5=68, ~10970=54...(19) HA ALA 104 + HB2 PHE 106 OK 59 60 100 99 5.3-6.5 3.6/9229=81, 7234/4.0=74...(5) HA MET 68 + HB3 PHE 67 OK 33 33 100 100 4.1-5.6 2.9/6667=78, ~6668=64...(14) HA LEU 66 + HB3 PHE 67 OK 23 23 100 98 5.6-5.9 3.6/6655=78...(8) HA LYS 36 - HB3 PHE 67 far 0 33 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 10824 from aliabs.peaks (1.59, 2.97, 38.91 ppm; 6.80 A): 4 out of 11 assignments used, quality = 0.81: HG3 LYS 36 + HB3 TYR 27 OK 43 96 45 100 5.9-9.3 3.8/11208=93...(26) HG LEU 108 + HB2 PHE 106 OK 40 60 75 90 6.9-8.4 9239/4.6=79...(5) HB2 LEU 66 + HB3 PHE 67 OK 28 28 100 99 4.3-6.1 11496/8118=93...(6) HG3 ARG 109 + HB2 PHE 106 OK 21 53 40 100 5.1-8.6 ~3539=73, ~3429=69...(23) HG3 ARG 144 - HB2 PHE 106 far 2 47 5 - 7.2-17.6 HG3 ARG 145 - HB2 PHE 106 far 2 33 5 - 7.1-20.1 HG2 ARG 145 - HB2 PHE 106 far 2 33 5 - 7.3-21.1 HG2 ARG 144 - HB2 PHE 106 far 0 64 0 - 8.2-16.9 HG3 LYS 36 - HB3 PHE 67 far 0 29 0 - 8.5-10.5 HB2 LEU 66 - HB3 TYR 27 far 0 93 0 - 9.3-11.3 HB2 LEU 97 - HB2 PHE 106 far 0 62 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 10825 from aliabs.peaks (5.84, 4.20, 61.03 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10826 from aliabs.peaks (7.36, 4.20, 61.03 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 43 + HA PHE 43 OK 95 95 100 100 2.1-2.5 3.1=100 H ASP 41 + HA PHE 43 OK 72 83 100 87 7.0-7.3 6301/2.8=71, 6348/3.6=31...(4) QD PHE 43 - HA PHE 45 far 0 49 0 - 8.0-8.2 H ASP 41 - HA PHE 45 far 0 41 0 - 8.0-8.7 H LYS 114 - HA PHE 43 far 0 68 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 10827 from aliabs.peaks (0.71, 4.20, 61.03 ppm; 5.75 A): 2 out of 3 assignments used, quality = 0.89: QD2 LEU 39 + HA PHE 43 OK 73 92 85 93 6.0-7.0 8130/6.2=47...(9) QD2 LEU 66 + HA PHE 43 OK 60 73 90 91 4.7-7.3 8394/4.8=44...(9) QD2 LEU 66 - HA PHE 45 far 0 35 0 - 9.7-12.4 Violated in 2 structures by 0.02 A. Peak 10828 from aliabs.peaks (1.05, 4.20, 61.03 ppm; 5.35 A): 2 out of 6 assignments used, quality = 0.93: QG2 VAL 53 + HA PHE 43 OK 87 87 100 100 2.7-4.5 10633/3.1=73...(17) QD2 LEU 116 + HA PHE 43 OK 47 96 50 99 5.4-6.7 8143/8157=65...(15) QG2 VAL 53 - HA PHE 45 far 0 43 0 - 8.0-9.1 HB2 LEU 116 - HA PHE 43 far 0 98 0 - 8.1-10.6 HG3 LYS 114 - HA PHE 43 far 0 99 0 - 8.6-12.4 QD2 LEU 116 - HA PHE 45 far 0 50 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 10829 from aliabs.peaks (1.29, 4.20, 61.03 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.76: QB ALA 104 + HA ILE 101 OK 76 76 100 100 3.9-4.6 10181/3.2=68...(24) QG2 THR 102 - HA ILE 101 far 0 43 0 - 5.3-5.5 QG2 THR 99 - HA ILE 101 far 0 41 0 - 6.1-7.3 Violated in 20 structures by 0.43 A. Peak 10830 from aliabs.peaks (1.67, 4.22, 60.96 ppm; 4.09 A): 2 out of 9 assignments used, quality = 0.99: HD2 LYS 48 + HA PHE 45 OK 97 99 100 97 2.2-5.0 3.6/1020=58...(12) HD3 LYS 48 + HA PHE 45 OK 77 100 80 97 2.0-5.4 3.6/1020=58...(10) HG LEU 97 - HA ILE 101 far 0 94 0 - 6.9-11.3 HD2 LYS 48 - HA PHE 43 far 0 55 0 - 7.7-11.1 HD3 LYS 48 - HA PHE 43 far 0 57 0 - 8.3-11.3 HB2 LYS 114 - HA PHE 43 far 0 38 0 - 8.3-11.2 HB2 ARG 145 - HA ILE 101 far 0 98 0 - 8.9-25.4 HB3 LEU 26 - HA PHE 43 far 0 32 0 - 9.1-11.4 HG LEU 26 - HA PHE 43 far 0 45 0 - 9.6-12.0 Violated in 1 structures by 0.00 A. Peak 10831 from aliabs.peaks (6.33, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HB3 PHE 45 OK 100 100 100 100 3.7-6.4 4753/2.4=93...(8) Violated in 0 structures by 0.00 A. Peak 10832 from aliabs.peaks (8.54, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: H MET 46 + HB3 PHE 45 OK 99 99 100 100 3.8-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 10833 from aliabs.peaks (8.80, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.8-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 10835 from aliabs.peaks (3.07, 7.11, 130.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 49 + QE PHE 45 OK 99 99 100 100 2.5-3.7 10667/2.2=96, 9828=95...(16) Violated in 0 structures by 0.00 A. Peak 10836 from aliabs.peaks (2.83, 7.11, 130.50 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10837 from aliabs.peaks (2.10, 7.11, 130.50 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 100 100 100 100 1.9-3.9 1.8/11550=93...(16) HG2 GLU 122 + QE PHE 45 OK 98 98 100 100 2.0-4.7 3.0/9446=99...(19) HD2 ARG 49 + QE PHE 45 OK 83 83 100 100 2.3-4.6 1.8/9828=97...(15) HB VAL 53 - QE PHE 45 far 0 65 0 - 9.2-12.1 HB2 PRO 129 - QE PHE 45 far 0 92 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10838 from aliabs.peaks (1.94, 7.11, 130.50 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.9-4.4 4.3/9427=92...(16) HB3 GLU 122 + QE PHE 45 OK 96 96 100 100 3.4-4.6 1.8/9446=100...(20) Violated in 0 structures by 0.00 A. Peak 10839 from aliabs.peaks (0.50, 7.11, 130.50 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10840 from aliabs.peaks (6.87, 2.95, 38.31 ppm; 6.42 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 23 - HB3 TYR 27 far 5 32 15 - 6.3-13.2 HZ PHE 23 - HB3 PHE 67 far 0 100 0 - 9.2-17.7 HD2 HIS 14 - HB3 TYR 27 far 0 33 0 - 9.4-25.2 Violated in 19 structures by 3.58 A. Peak 10841 from aliabs.peaks (6.94, 2.95, 38.31 ppm; 5.52 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 23 - HB3 TYR 27 poor 8 33 25 - 5.0-8.7 QD TYR 112 - HB2 TYR 119 far 0 62 0 - 6.8-9.1 QD PHE 23 - HB3 PHE 67 far 0 100 0 - 8.7-13.3 QD TYR 112 - HB3 PHE 67 far 0 95 0 - 9.1-10.0 Violated in 17 structures by 0.85 A. Peak 10842 from aliabs.peaks (6.85, 3.02, 38.31 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 67 + HB2 PHE 67 OK 97 97 100 100 2.3-2.5 2.6=100 QD PHE 67 + HB3 ASP 65 OK 36 37 100 96 4.6-6.4 8414/8450=62...(9) HZ PHE 23 - HB2 PHE 67 far 0 76 0 - 8.0-17.4 Violated in 0 structures by 0.00 A. Peak 10843 from aliabs.peaks (1.20, 3.02, 38.31 ppm; 6.80 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 26 + HB2 PHE 67 OK 100 100 100 100 4.6-5.6 8408/6654=94, 10564=59...(14) QD1 LEU 26 + HB3 ASP 65 OK 41 41 100 100 3.8-6.7 10902/3.0=100...(18) QD1 LEU 69 + HB3 ASP 65 OK 32 33 100 98 3.8-6.8 9875/4.0=47...(14) QD1 LEU 69 + HB2 PHE 67 OK 31 90 35 98 7.6-8.0 8441/4.4=88...(8) HB3 LEU 108 - HB3 ASP 65 far 0 41 0 - 8.0-12.6 HG12 ILE 56 - HB2 PHE 67 far 0 98 0 - 8.1-12.8 HG12 ILE 56 - HB3 ASP 65 far 0 39 0 - 8.4-12.6 QG2 THR 107 - HB3 ASP 65 far 0 30 0 - 8.4-10.7 HB2 LEU 72 - HB3 ASP 65 far 0 35 0 - 8.4-10.3 HG13 ILE 56 - HB2 PHE 67 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 10844 from aliabs.peaks (0.99, 3.02, 38.31 ppm; 4.85 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 29 + HB2 PHE 67 OK 97 97 100 99 1.8-4.8 8407/6654=45, 8063=43...(22) HB2 LEU 39 + HB2 PHE 67 OK 83 99 85 99 4.6-7.4 ~8118=49, 3.2/8118=43...(18) QD1 LEU 29 + HB3 ASP 65 OK 38 38 100 100 1.9-3.9 8065/1.8=96, 8062/3.0=84...(22) HG3 ARG 35 + HB2 PHE 67 OK 36 71 90 56 2.1-6.2 3.9/11622=12...(12) QD1 LEU 116 - HB2 PHE 67 far 4 87 5 - 5.6-6.6 QD1 LEU 116 - HB3 ASP 65 far 0 31 0 - 5.8-7.4 HG3 ARG 35 - HB3 ASP 65 far 0 24 0 - 6.8-11.0 HB2 LEU 39 - HB3 ASP 65 far 0 39 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 10845 from aliabs.peaks (0.55, 1.26, 25.30 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.93: QG2 ILE 58 + HG2 LYS 61 OK 79 85 95 98 4.1-5.5 8273/3.0=64, 8330/3.8=64...(9) QG2 ILE 58 + HG3 LYS 61 OK 66 90 75 98 4.4-5.6 8273/3.0=64, 8330/3.8=64...(8) QD1 ILE 58 - HG2 LYS 61 far 0 92 0 - 6.0-8.7 QD1 ILE 58 - HG3 LYS 61 far 0 97 0 - 6.7-9.3 Violated in 1 structures by 0.01 A. Peak 10847 from aliabs.peaks (4.13, 1.58, 26.40 ppm; 6.80 A): 4 out of 4 assignments used, quality = 0.99: HA LEU 126 + HG3 ARG 124 OK 87 92 95 100 6.9-7.7 4.0/11072=97...(12) HA3 GLY 125 + HG3 ARG 124 OK 82 83 100 99 6.0-7.1 ~7562=75, 3.0/7564=75...(6) HA GLU 120 + HG3 ARG 124 OK 36 57 100 62 2.2-6.0 9486/3.0=33...(6) HB THR 110 + HG3 ARG 109 OK 35 37 95 99 4.7-7.8 ~11127=70, ~10742=51...(11) Violated in 0 structures by 0.00 A. Peak 10848 from aliabs.peaks (4.43, 1.18, 21.56 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 18 + QG2 THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 57 - QG2 THR 18 far 0 90 0 - 5.5-17.2 HA ILE 58 - QG2 THR 18 far 0 100 0 - 6.5-14.8 HA ASP 40 - QG2 THR 18 far 0 99 0 - 9.0-22.7 Violated in 0 structures by 0.00 A. Peak 10849 from aliabs.peaks (4.44, 4.43, 70.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 18 + HB THR 18 OK 100 100 - 100 Peak 10850 from aliabs.peaks (4.32, 4.32, 60.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 18 + HA THR 18 OK 100 100 - 100 Peak 10851 from aliabs.peaks (4.31, 1.18, 21.56 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.93: HA THR 18 + QG2 THR 18 OK 93 99 100 94 2.0-3.2 3.2=89, 3.0/11271=41, ~11260=9 HA PRO 12 - QG2 THR 18 far 0 73 0 - 4.2-11.9 Violated in 7 structures by 0.04 A. Peak 10852 from aliabs.peaks (4.32, 4.43, 70.67 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HA THR 18 + HB THR 18 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 12 - HB THR 18 far 0 90 0 - 6.5-15.0 HA ILE 56 - HB THR 18 far 0 68 0 - 7.5-19.5 Violated in 0 structures by 0.00 A. Peak 10853 from aliabs.peaks (1.19, 4.43, 70.67 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: QG2 THR 18 + HB THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 - HB THR 18 far 0 100 0 - 5.3-17.9 HG13 ILE 56 - HB THR 18 far 0 95 0 - 6.4-17.7 QD1 LEU 26 - HB THR 18 far 0 97 0 - 7.8-17.5 QG2 THR 107 - HB THR 18 far 0 63 0 - 9.6-20.6 Violated in 0 structures by 0.00 A. Peak 10854 from aliabs.peaks (1.18, 4.32, 60.91 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 18 + HA THR 18 OK 99 99 100 100 2.0-3.2 3.2=100 HG12 ILE 56 - HA THR 18 far 0 98 0 - 8.3-17.5 HG13 ILE 56 - HA THR 18 far 0 78 0 - 8.6-17.3 Violated in 0 structures by 0.00 A. Peak 10855 from aliabs.peaks (4.44, 4.32, 60.91 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: HB THR 18 + HA THR 18 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 57 - HA THR 18 far 0 73 0 - 7.1-18.9 HA ILE 58 - HA THR 18 far 0 100 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 10856 from aliabs.peaks (3.72, 1.18, 21.56 ppm; 5.70 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 15 - QG2 THR 18 poor 14 57 25 - 4.2-10.2 QA GLY 2 - QG2 THR 18 far 3 63 5 - 6.0-27.9 HA2 GLY 15 - QG2 THR 18 lone 0 81 25 1 3.0-10.4 Violated in 15 structures by 1.33 A. Peak 10857 from aliabs.peaks (4.84, 1.18, 21.56 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.76: HA TRP 17 + QG2 THR 18 OK 76 85 100 89 3.4-5.5 3.6/11271=88, ~7462=4 HA ASN 54 - QG2 THR 18 far 0 76 0 - 6.8-19.3 Violated in 2 structures by 0.01 A. Peak 10858 from aliabs.peaks (7.07, 1.18, 21.56 ppm; 6.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 10859 from aliabs.peaks (7.07, 4.32, 60.91 ppm; 6.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 10860 from aliabs.peaks (7.05, 4.86, 55.44 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 10861 from aliabs.peaks (4.36, 4.86, 55.44 ppm; 4.31 A): 0 out of 1 assignment used, quality = 0.00: HA ILE 56 - HA TRP 17 far 0 83 0 - 8.8-17.3 Violated in 20 structures by 8.77 A. Peak 10862 from aliabs.peaks (4.27, 4.86, 55.44 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 10863 from aliabs.peaks (1.84, 1.18, 21.56 ppm; 5.15 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 24 - QG2 THR 18 far 3 65 5 - 6.0-18.7 HB2 MET 11 - QG2 THR 18 far 0 68 0 - 6.7-14.6 HB3 GLU 28 - QG2 THR 18 far 0 92 0 - 7.4-22.3 Violated in 20 structures by 4.56 A. Peak 10864 from aliabs.peaks (2.01, 1.18, 21.56 ppm; 5.52 A): 0 out of 5 assignments used, quality = 0.00: HB ILE 56 - QG2 THR 18 far 8 78 10 - 4.0-15.2 HB VAL 63 - QG2 THR 18 far 5 100 5 - 6.4-13.9 QE MET 11 - QG2 THR 18 far 0 93 0 - 6.7-12.3 HB2 GLN 111 - QG2 THR 18 far 0 92 0 - 9.8-21.2 QE MET 59 - QG2 THR 18 far 0 100 0 - 9.9-17.4 Violated in 18 structures by 2.28 A. Peak 10865 from aliabs.peaks (2.12, 1.18, 21.56 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLN 25 - QG2 THR 18 far 0 78 0 - 5.6-16.2 HB VAL 53 - QG2 THR 18 far 0 99 0 - 8.5-20.8 HG2 GLN 111 - QG2 THR 18 far 0 100 0 - 9.2-20.5 Violated in 20 structures by 5.55 A. Peak 10866 from aliabs.peaks (4.52, 1.25, 25.30 ppm; 5.41 A): 4 out of 6 assignments used, quality = 1.00: HA ASP 13 + HG2 LYS 61 OK 93 98 95 100 2.1-23.7 8005/3.0=91, 8006/3.0=88...(16) HA ASP 13 + HG3 LYS 61 OK 89 94 95 100 2.0-24.4 8005/3.0=91, 8006/3.0=88...(16) HA HIS 14 + HG2 LYS 61 OK 34 100 55 62 3.7-19.5 9820/3.8=21, 9855/3.0=15...(15) HA HIS 14 + HG3 LYS 61 OK 29 97 50 60 3.3-20.2 9820/3.8=21, 9855/3.0=15...(12) HA PRO 98 - HG2 LYS 61 far 3 57 5 - 5.6-13.0 HA PRO 98 - HG3 LYS 61 far 0 52 0 - 6.4-12.0 Violated in 1 structures by 0.57 A. Peak 10867 from aliabs.peaks (4.37, 0.95, 20.53 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 65 + QG2 VAL 63 OK 99 100 100 99 3.5-4.0 10902/10906=65...(11) HA ILE 56 + QG2 VAL 63 OK 74 81 100 92 4.2-5.1 4.2/9866=40, 3.0/1804=27...(13) HA ASP 30 - QG2 VAL 63 far 0 71 0 - 8.6-11.0 HA ASN 96 - QG2 VAL 63 far 0 96 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 10868 from aliabs.peaks (4.06, 4.05, 59.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA LYS 24 + HA LYS 24 OK 99 99 - 100 Peak 10869 from aliabs.peaks (3.05, 4.05, 59.76 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.93: HB2 TYR 27 + HA LYS 24 OK 93 94 100 100 2.1-4.0 2.6/11340=90...(12) HE3 LYS 36 - HA LYS 24 far 0 72 0 - 8.8-12.7 HE2 LYS 36 - HA LYS 24 far 0 75 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 10870 from aliabs.peaks (2.92, 4.05, 59.76 ppm; 4.84 A): 0 out of 1 assignment used, quality = 0.00: HB3 HIS 14 - HA LYS 24 far 0 100 0 - 7.2-21.3 Violated in 20 structures by 11.30 A. Peak 10871 from aliabs.peaks (1.90, 4.05, 59.76 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 24 + HA LYS 24 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 LYS 36 - HA LYS 24 far 0 75 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 10872 from aliabs.peaks (1.80, 4.05, 59.76 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.86: HB2 LYS 24 + HA LYS 24 OK 86 86 100 100 2.3-3.0 3.0=100 HD3 LYS 36 - HA LYS 24 far 0 72 0 - 8.7-11.8 HG LEU 39 - HA LYS 24 far 0 70 0 - 9.5-10.8 HB3 ARG 55 - HA LYS 24 far 0 91 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 10873 from aliabs.peaks (1.64, 4.05, 59.76 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.98: HD2 LYS 24 + HA LYS 24 OK 98 98 100 100 2.2-4.0 11312=98, 10910/3.0=84...(8) HB3 LEU 26 - HA LYS 24 far 0 97 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 10874 from aliabs.peaks (1.44, 4.05, 59.76 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HG2 LYS 24 + HA LYS 24 OK 98 98 100 100 2.5-4.2 4.0=98, 11364/11312=72...(9) Violated in 1 structures by 0.01 A. Peak 10875 from aliabs.peaks (1.32, 4.05, 59.76 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.95: HG3 LYS 24 + HA LYS 24 OK 95 95 100 100 3.2-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 10876 from aliabs.peaks (4.04, 1.90, 32.61 ppm; 5.32 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.3-2.7 3.0=100 HA GLN 25 + HB3 LYS 24 OK 84 95 100 89 4.7-5.8 ~11373=41, 10877/1.8=40...(7) HA VAL 63 + HB2 GLN 62 OK 76 77 100 98 5.1-6.2 3.2/8342=83, ~8343=62...(9) HA GLN 25 - HB2 GLN 62 far 0 94 0 - 7.0-12.8 HA LEU 26 - HB3 LYS 24 far 0 87 0 - 7.8-8.6 HA LEU 26 - HB2 GLN 62 far 0 86 0 - 8.8-12.0 HB THR 107 - HB2 GLN 62 far 0 90 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 10877 from aliabs.peaks (4.04, 1.81, 32.61 ppm; 4.69 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 24 + HB2 LYS 24 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 25 + HB2 LYS 24 OK 73 95 100 78 3.9-5.3 ~11373=31, 10889/3.0=24...(8) HA LEU 26 - HB2 LYS 24 far 0 87 0 - 7.6-8.1 HA VAL 63 - HB2 LYS 24 far 0 78 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 10878 from aliabs.peaks (2.94, 1.90, 32.61 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.82: HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 3.9-5.5 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 53 53 100 100 4.0-4.9 5.1=100 HE3 LYS 61 - HB2 GLN 62 far 7 73 10 - 6.3-10.4 HE2 LYS 61 - HB2 GLN 62 lone 4 82 30 17 5.6-10.9 8335/8347=14, 1228/8323=1 HB3 HIS 14 - HB2 GLN 62 lone 1 93 25 2 2.1-15.3 HB3 HIS 14 - HB3 LYS 24 far 0 93 0 - 8.6-21.2 Violated in 0 structures by 0.00 A. Peak 10879 from aliabs.peaks (2.92, 1.81, 32.61 ppm; 5.22 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 61 - HB2 MET 11 poor 18 71 25 - 4.1-28.5 HE2 LYS 61 - HB2 MET 11 poor 15 73 35 59 3.2-26.9 9764/43=51, 8447/3.0=10, ~8447=7 HB3 HIS 14 - HB2 MET 11 far 0 72 0 - 7.8-11.8 HB3 HIS 14 - HB2 LYS 24 far 0 100 0 - 9.6-22.4 Violated in 14 structures by 1.13 A. Peak 10880 from aliabs.peaks (1.79, 1.81, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 0.76: HB2 LYS 24 + HB2 LYS 24 OK 63 63 - 100 HB2 MET 11 + HB2 MET 11 OK 37 37 - 100 Peak 10881 from aliabs.peaks (1.90, 1.81, 32.61 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: HB3 LYS 24 + HB2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB2 MET 11 poor 14 40 35 - 3.9-6.5 HB2 GLN 62 - HB2 MET 11 far 0 73 0 - 7.8-22.9 HB2 LYS 36 - HB2 LYS 24 far 0 81 0 - 7.8-12.7 HB ILE 101 - HB2 MET 11 far 0 69 0 - 8.7-28.4 HB2 GLN 62 - HB2 LYS 24 far 0 100 0 - 9.3-16.4 HG3 PRO 12 - HB2 LYS 24 far 0 65 0 - 9.6-24.5 HB3 LYS 48 - HB2 MET 11 far 0 52 0 - 9.9-40.1 Violated in 0 structures by 0.00 A. Peak 10882 from aliabs.peaks (1.63, 1.81, 32.61 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HB2 LYS 24 OK 100 100 100 100 3.1-3.5 3.7=100 HB3 LEU 26 - HB2 LYS 24 far 0 89 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 10883 from aliabs.peaks (1.44, 1.81, 32.61 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: HG2 LYS 24 + HB2 LYS 24 OK 99 99 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10884 from aliabs.peaks (1.29, 1.81, 32.61 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.92: HG3 LYS 24 + HB2 LYS 24 OK 92 92 100 100 2.2-2.5 3.0=100 HG3 LYS 61 - HB2 MET 11 far 0 37 0 - 5.3-27.4 QG2 THR 102 - HB2 MET 11 far 0 50 0 - 7.1-24.4 QB ALA 104 - HB2 MET 11 far 0 72 0 - 9.2-24.2 Violated in 0 structures by 0.00 A. Peak 10885 from aliabs.peaks (1.79, 1.90, 32.61 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.73: HB2 LYS 24 + HB3 LYS 24 OK 73 73 100 100 1.8-1.8 1.8=100 HG LEU 72 - HB3 LYS 93 far 0 59 0 - 5.3-9.2 HB3 MET 59 - HB2 GLN 62 far 0 93 0 - 5.9-8.1 HB3 LEU 72 - HB3 LYS 93 far 0 49 0 - 7.4-8.8 HB2 MET 11 - HB2 GLN 62 far 0 70 0 - 7.8-22.9 HB3 ARG 35 - HB3 LYS 24 far 0 73 0 - 8.2-13.3 HG2 PRO 57 - HB2 GLN 62 far 0 98 0 - 8.7-12.9 HB2 LYS 24 - HB2 GLN 62 far 0 73 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 10886 from aliabs.peaks (1.63, 1.90, 32.61 ppm; 4.64 A): 1 out of 11 assignments used, quality = 1.00: HD2 LYS 24 + HB3 LYS 24 OK 100 100 100 100 1.9-2.5 3.7=100 HB2 LEU 97 - HB3 LYS 93 far 0 39 0 - 6.7-9.7 HB2 LEU 97 - HB2 GLN 62 far 0 73 0 - 6.8-10.5 HB3 LEU 26 - HB3 LYS 24 far 0 89 0 - 7.4-9.0 HB3 LEU 64 - HB2 GLN 62 far 0 100 0 - 7.5-9.1 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 8.8-10.5 HB3 LEU 26 - HB2 GLN 62 far 0 88 0 - 8.9-13.9 HB2 PRO 57 - HB2 GLN 62 far 0 62 0 - 9.2-12.0 HD2 LYS 24 - HB2 GLN 62 far 0 100 0 - 9.5-19.0 HG LEU 108 - HB3 LYS 93 far 0 42 0 - 9.6-10.6 HG LEU 108 - HB2 GLN 62 far 0 77 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 10887 from aliabs.peaks (1.42, 1.90, 32.61 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.96: HG2 LYS 24 + HB3 LYS 24 OK 83 83 100 100 2.4-2.9 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 58 58 100 100 2.6-3.0 2.9=100 HG12 ILE 91 + HB3 LYS 93 OK 41 52 90 87 6.5-8.3 7071/9014=83, ~11056=18 HB2 ARG 35 - HB3 LYS 24 far 0 85 0 - 8.4-13.6 HG2 LYS 36 - HB3 LYS 24 far 0 78 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 10888 from aliabs.peaks (1.30, 1.90, 32.61 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 QB ALA 104 - HB3 LYS 93 far 0 59 0 - 6.7-8.5 HG LEU 87 - HB3 LYS 93 far 0 59 0 - 7.9-11.5 QB ALA 104 - HB2 GLN 62 far 0 98 0 - 8.6-11.5 HG3 LYS 24 - HB2 GLN 62 far 0 100 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 10889 from aliabs.peaks (4.06, 1.30, 24.16 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.99: * HA LYS 24 + HG3 LYS 24 OK 97 97 100 99 3.2-4.2 4.0=84, 11320/1.8=77...(6) HA GLN 25 + HG3 LYS 24 OK 66 100 85 78 3.3-6.0 2.9/11373=33...(7) HA LEU 26 - HG3 LYS 24 far 0 100 0 - 7.1-9.1 Violated in 2 structures by 0.01 A. Peak 10890 from aliabs.peaks (4.06, 1.44, 24.16 ppm; 3.71 A): 2 out of 3 assignments used, quality = 0.99: * HA LYS 24 + HG2 LYS 24 OK 96 97 100 98 2.5-4.2 4.0=78, 10908/11364=66...(9) HA GLN 25 + HG2 LYS 24 OK 63 100 75 85 3.7-6.5 10889/1.8=29, 11310=29...(12) HA LEU 26 - HG2 LYS 24 far 0 100 0 - 6.7-9.8 Violated in 3 structures by 0.02 A. Peak 10891 from aliabs.peaks (2.92, 1.30, 24.16 ppm; 3.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 10892 from aliabs.peaks (2.92, 1.44, 24.16 ppm; 3.52 A): 0 out of 1 assignment used, quality = 0.00: HB3 HIS 14 - HG2 LYS 24 far 0 100 0 - 9.6-21.7 Violated in 20 structures by 12.94 A. Peak 10893 from aliabs.peaks (2.46, 1.44, 24.16 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 28 + HG2 LYS 24 OK 100 100 100 100 2.0-5.8 8054=96, 10862/1.8=84...(13) Violated in 2 structures by 0.08 A. Peak 10894 from aliabs.peaks (2.44, 1.30, 24.16 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.83: HG3 GLU 28 + HG3 LYS 24 OK 83 92 90 100 2.2-6.5 10862=87, 8054/1.8=83...(11) Violated in 2 structures by 0.11 A. Peak 10895 from aliabs.peaks (2.21, 1.30, 24.16 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.94: HG2 GLU 28 + HG3 LYS 24 OK 86 90 95 100 1.9-7.8 1.8/11372=76, ~8054=57...(10) HB2 GLU 28 + HG3 LYS 24 OK 58 78 75 99 2.9-7.6 3.0/11372=62, ~8054=44...(12) HB2 GLN 25 - HG3 LYS 24 far 6 60 10 - 4.7-6.9 Violated in 5 structures by 0.15 A. Peak 10896 from aliabs.peaks (1.90, 1.30, 24.16 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 GLN 62 - HG3 LYS 24 far 0 100 0 - 9.9-16.3 HB2 LYS 36 - HG3 LYS 24 far 0 81 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 10897 from aliabs.peaks (1.79, 1.30, 24.16 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.73: HB2 LYS 24 + HG3 LYS 24 OK 73 73 100 100 2.2-2.5 3.0=100 HB3 ARG 35 - HG3 LYS 24 far 0 73 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 10898 from aliabs.peaks (1.62, 1.30, 24.16 ppm; 2.95 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.8-2.9 3.0=100 HB3 LEU 26 - HG3 LYS 24 far 0 71 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 10899 from aliabs.peaks (1.44, 1.30, 24.16 ppm; 2.77 A): 1 out of 1 assignment used, quality = 0.99: HG2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 10900 from aliabs.peaks (1.30, 1.30, 24.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HG3 LYS 24 OK 99 99 - 100 Peak 10901 from aliabs.peaks (3.04, 1.44, 24.16 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.73: HB2 TYR 27 + HG2 LYS 24 OK 73 81 95 96 2.2-6.9 11314/4.0=64, ~11341=42...(12) HE3 LYS 36 - HG2 LYS 24 far 0 90 0 - 9.3-15.3 HB2 HIS 10 - HG2 LYS 24 far 0 100 0 - 9.7-31.0 Violated in 5 structures by 0.13 A. Peak 10902 from aliabs.peaks (2.21, 1.44, 24.16 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.95: HG2 GLU 28 + HG2 LYS 24 OK 86 90 95 100 2.4-7.2 1.8/8054=74, ~11372=57...(14) HB2 GLU 28 + HG2 LYS 24 OK 62 78 80 99 3.6-7.6 3.0/8054=61, ~11372=44...(13) HB2 GLN 25 - HG2 LYS 24 far 6 60 10 - 4.8-8.1 Violated in 3 structures by 0.11 A. Peak 10903 from aliabs.peaks (1.89, 1.44, 24.16 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 LYS 36 - HG2 LYS 24 far 0 87 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 10904 from aliabs.peaks (1.81, 1.44, 24.16 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 24 + HG2 LYS 24 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 36 - HG2 LYS 24 far 0 96 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 10905 from aliabs.peaks (1.63, 1.44, 24.16 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.7-2.9 11364=100, 11365/1.8=69...(12) HB3 LEU 26 - HG2 LYS 24 far 0 89 0 - 7.1-10.0 Violated in 3 structures by 0.01 A. Peak 10906 from aliabs.peaks (1.42, 1.44, 24.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HG2 LYS 24 + HG2 LYS 24 OK 65 65 - 100 Peak 10907 from aliabs.peaks (1.30, 1.44, 24.16 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 10908 from aliabs.peaks (4.06, 1.63, 29.04 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.97: * HA LYS 24 + HD2 LYS 24 OK 97 97 100 99 2.2-4.0 11319=73, 3.0/10910=62...(8) HA GLN 25 - HD2 LYS 24 far 5 100 5 - 3.9-6.9 HA LEU 26 - HD2 LYS 24 far 0 100 0 - 7.7-10.0 Violated in 18 structures by 0.19 A. Peak 10909 from aliabs.peaks (2.93, 1.63, 29.04 ppm; 2.64 A): 0 out of 1 assignment used, quality = 0.00: HB3 HIS 14 - HD2 LYS 24 far 0 97 0 - 9.8-22.0 Violated in 20 structures by 14.20 A. Peak 10910 from aliabs.peaks (1.90, 1.63, 29.04 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.97: HB3 LYS 24 + HD2 LYS 24 OK 97 100 100 97 1.9-2.5 3.7=52, 3.0/11364=52...(12) HB2 LYS 36 - HD2 LYS 24 far 0 63 0 - 7.8-12.7 HB2 GLN 62 - HD2 LYS 24 far 0 99 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 10911 from aliabs.peaks (1.70, 1.63, 29.04 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: HD2 LYS 36 - HD2 LYS 24 far 0 65 0 - 7.8-15.1 HG LEU 26 - HD2 LYS 24 far 0 92 0 - 9.2-11.2 Violated in 20 structures by 5.51 A. Peak 10912 from aliabs.peaks (1.61, 1.63, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HD2 LYS 24 + HD2 LYS 24 OK 93 93 - 100 Peak 10913 from aliabs.peaks (1.42, 1.63, 29.04 ppm; 2.74 A): 1 out of 3 assignments used, quality = 0.65: HG2 LYS 24 + HD2 LYS 24 OK 65 65 100 99 2.7-2.9 3.0=80, 1.8/11365=66...(11) HG2 LYS 36 - HD2 LYS 24 far 0 92 0 - 8.6-14.3 HB2 ARG 35 - HD2 LYS 24 far 0 96 0 - 9.6-15.2 Violated in 16 structures by 0.04 A. Peak 10914 from aliabs.peaks (1.30, 1.63, 29.04 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.8-2.9 11337=95, 1.8/11364=69...(11) Violated in 20 structures by 0.11 A. Peak 10915 from aliabs.peaks (4.00, 2.97, 38.91 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.62: HB2 SER 103 + HB2 PHE 106 OK 62 62 100 100 1.9-3.9 10148=70, 10147/1.8=69...(16) HB THR 107 - HB2 PHE 106 far 2 38 5 - 5.0-6.3 HA LEU 69 - HB3 PHE 67 far 0 32 0 - 7.4-8.2 HA GLU 37 - HB3 TYR 27 far 0 73 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 10916 from aliabs.peaks (1.22, 0.65, 25.42 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.92: QG2 THR 107 + QD2 LEU 64 OK 92 100 100 92 3.2-4.2 9254/8372=32...(15) HB3 LEU 108 - QD2 LEU 64 far 11 76 15 - 3.7-6.1 QD1 LEU 26 - QD2 LEU 64 far 4 87 5 - 4.0-6.1 HG12 ILE 56 - QD2 LEU 64 far 0 63 0 - 5.6-8.0 HG12 ILE 101 - QD2 LEU 64 far 0 90 0 - 6.2-10.3 HG13 ILE 56 - QD2 LEU 64 far 0 92 0 - 6.5-8.2 HG12 ILE 58 - QD2 LEU 64 far 0 71 0 - 6.5-8.5 Violated in 18 structures by 0.18 A. Peak 10917 from aliabs.peaks (0.65, 1.18, 23.77 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 64 + QD1 LEU 69 OK 99 99 100 100 3.0-3.7 8478/2.1=82...(22) QD1 ILE 56 + QD1 LEU 26 OK 57 58 100 99 1.8-3.9 10595/2.1=76...(30) QD2 LEU 64 - QD1 LEU 26 far 3 56 5 - 4.0-6.1 QD2 LEU 79 - QD1 LEU 69 far 0 97 0 - 6.3-7.6 HB3 LEU 116 - QD1 LEU 69 far 0 71 0 - 6.4-8.3 QD1 ILE 56 - QD1 LEU 69 far 0 100 0 - 7.6-9.3 HB3 LEU 116 - QD1 LEU 26 far 0 34 0 - 7.7-8.9 QD1 LEU 126 - QD1 LEU 69 far 0 100 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 10918 from aliabs.peaks (0.64, 1.90, 41.39 ppm; 5.20 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 64 + HB3 LEU 69 OK 87 87 100 100 4.2-5.1 8478/3.2=93...(15) QD2 LEU 79 - HB3 LEU 69 far 0 100 0 - 6.2-8.5 QD1 ILE 56 - HB3 LEU 69 far 0 95 0 - 7.8-10.4 QD1 LEU 126 - HB3 LEU 69 far 0 96 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 10919 from aliabs.peaks (0.64, 4.01, 58.18 ppm; 6.03 A): 2 out of 9 assignments used, quality = 0.95: QD2 LEU 64 + HA LEU 69 OK 92 92 100 100 5.5-6.2 8478/3.9=97...(10) QD2 LEU 79 + HA LYS 114 OK 34 68 70 72 6.1-8.0 9323/3699=35...(6) QD2 LEU 79 - HA LEU 69 far 0 100 0 - 7.6-9.1 QD2 LEU 64 - HA LYS 114 far 0 57 0 - 7.7-8.7 QD1 LEU 126 - HA GLU 122 far 0 95 0 - 8.0-10.1 QD1 LEU 126 - HA LEU 69 far 0 98 0 - 8.8-10.3 QD2 LEU 79 - HA GLU 122 far 0 98 0 - 9.5-11.1 QD1 ILE 56 - HA LYS 114 far 0 63 0 - 9.5-11.9 QD1 ILE 56 - HA LEU 69 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 10920 from aliabs.peaks (2.70, 0.55, 22.76 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.99: HB3 TYR 115 + QD1 LEU 42 OK 93 95 100 99 2.6-4.5 2.9/10279=67...(15) HB3 MET 46 + QD1 LEU 42 OK 79 81 100 98 2.3-4.4 3.0/8151=65...(13) HB3 TYR 70 - QD1 LEU 42 far 11 71 15 - 5.2-6.8 HB2 PHE 43 - QD1 LEU 42 far 0 89 0 - 5.5-6.2 HB3 GLU 120 - QD1 LEU 42 far 0 78 0 - 6.6-8.3 HB3 CYS 121 - QD1 LEU 42 far 0 99 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 10922 from aliabs.peaks (0.95, 4.39, 53.18 ppm; 5.42 A): 2 out of 10 assignments used, quality = 0.87: QD2 LEU 29 + HA ASP 30 OK 68 68 100 100 4.2-5.9 6134/3.0=62, ~6131=53...(17) QD1 LEU 29 + HA ASP 30 OK 60 60 100 99 4.9-6.1 ~6134=65, ~6131=53...(16) HG3 ARG 35 - HA ASP 30 poor 20 93 35 60 5.5-8.2 6135/3.0=29, ~593=19...(5) QD2 LEU 29 - HA ASN 96 far 0 33 0 - 7.0-11.9 QD1 LEU 29 - HA ASN 96 far 0 28 0 - 7.6-10.7 QG1 VAL 63 - HA ASN 96 far 0 45 0 - 8.2-11.2 QG2 ILE 91 - HA ASN 96 far 0 58 0 - 8.3-9.2 QG2 VAL 63 - HA ASP 30 far 0 100 0 - 8.6-11.0 QG1 VAL 63 - HA ASP 30 far 0 87 0 - 8.6-11.7 QG2 VAL 63 - HA ASN 96 far 0 57 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 10925 from aliabs.peaks (4.67, 4.47, 44.43 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.76: HA ASP 32 + HA3 GLY 31 OK 76 76 100 100 4.4-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 10926 from aliabs.peaks (3.54, 4.72, 56.39 ppm; 6.62 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 52 + HA THR 51 OK 100 100 100 100 2.3-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 10928 from aliabs.peaks (2.73, 4.10, 62.20 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.29: HB3 PHE 43 + HA PRO 52 OK 29 92 80 39 4.5-5.7 8244/3.6=30, 8241/1397=5...(5) HB3 MET 46 - HA PRO 52 poor 17 99 25 69 4.0-6.8 ~10715=38, 1085/10456=23...(6) HB2 ASN 54 - HA PRO 52 far 0 93 0 - 5.7-8.3 Violated in 18 structures by 0.57 A. Peak 10929 from aliabs.peaks (3.96, 3.60, 57.58 ppm; 6.09 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 60 + HA LYS 61 OK 100 100 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 10930 from aliabs.peaks (3.96, 2.08, 30.20 ppm; 6.48 A): 3 out of 5 assignments used, quality = 1.00: HA ALA 60 + HB3 LYS 61 OK 100 100 100 100 4.3-5.6 1644/3.8=98, 8333/3.0=97...(16) HA3 GLY 143 + HB3 GLU 142 OK 61 61 100 100 3.8-5.2 9754/3.0=97, 3.0/7867=93...(9) HD3 PRO 129 + HB2 GLU 131 OK 56 94 60 99 6.5-8.4 4.8/9500=84...(6) HA LYS 86 - HB3 GLU 142 far 0 60 0 - 9.3-13.2 HA PHE 106 - HB3 GLU 142 far 0 63 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 10931 from aliabs.peaks (4.56, 2.26, 33.54 ppm; 5.09 A): 4 out of 8 assignments used, quality = 0.88: HA MET 59 + HG2 GLN 62 OK 60 99 75 81 5.4-8.3 10411/9852=24...(11) HA MET 59 + HG3 GLN 62 OK 48 99 65 74 5.5-7.5 10411/9852=23...(9) HA LEU 97 + HG3 GLN 62 OK 25 100 65 38 4.4-7.7 3.7/8344=25...(3) HA LEU 97 + HG2 GLN 62 OK 25 100 65 38 4.2-8.9 9172/10131=26...(3) HA PRO 98 - HG2 GLN 62 far 10 96 10 - 5.6-11.8 HA PRO 98 - HG3 GLN 62 far 5 96 5 - 5.9-10.3 HA TYR 115 - HB3 MET 113 far 0 32 0 - 7.0-8.0 HA ASN 130 - HB3 MET 113 far 0 55 0 - 9.0-11.9 Violated in 5 structures by 0.23 A. Peak 10932 from aliabs.peaks (2.76, 0.93, 21.61 ppm; 4.92 A): 2 out of 12 assignments used, quality = 0.72: HB3 PHE 43 + QG1 VAL 53 OK 47 50 95 99 3.2-6.0 ~10633=61, 4.5/11220=57...(13) HB2 ASN 54 + QG1 VAL 53 OK 46 49 100 94 3.9-5.5 1.8/10933=84...(5) HE2 LYS 114 - QG1 VAL 53 poor 14 57 25 - 4.9-9.5 HB3 ASP 16 - QG1 VAL 63 far 9 92 10 - 3.7-12.4 HG3 GLN 111 - QG1 VAL 53 far 0 32 0 - 6.0-9.7 HB2 ASN 96 - QG1 VAL 63 far 0 93 0 - 6.4-10.0 HB3 ASP 40 - QG1 VAL 53 far 0 57 0 - 8.3-11.7 HB3 TYR 119 - QG1 VAL 53 far 0 37 0 - 8.5-12.2 HG3 GLN 111 - QG1 VAL 63 far 0 68 0 - 8.7-10.9 HG3 MET 113 - QG1 VAL 53 far 0 53 0 - 8.9-12.3 HB3 ASP 16 - QG1 VAL 53 far 0 48 0 - 9.1-15.2 HB2 ASP 41 - QG1 VAL 53 far 0 49 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 10933 from aliabs.peaks (2.87, 0.93, 21.61 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.26: HB3 ASN 54 + QG1 VAL 53 OK 26 37 100 71 4.5-5.5 4.5/10618=50...(3) Violated in 16 structures by 0.28 A. Peak 10934 from aliabs.peaks (3.02, 0.93, 21.61 ppm; 6.77 A): 1 out of 4 assignments used, quality = 0.74: HB3 ASP 65 + QG1 VAL 63 OK 74 78 95 99 6.3-7.7 ~11306=73, 4.0/11454=67...(9) HB2 HIS 10 - QG1 VAL 63 far 4 73 5 - 7.2-21.4 HB2 PHE 67 - QG1 VAL 63 far 0 99 0 - 8.7-10.1 HB2 PHE 67 - QG1 VAL 53 far 0 56 0 - 8.8-11.8 Violated in 17 structures by 0.34 A. Peak 10935 from aliabs.peaks (3.11, 0.93, 21.61 ppm; 5.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 ASN 96 - QG1 VAL 63 poor 20 100 20 - 5.7-11.3 HB3 HIS 10 - QG1 VAL 63 far 0 57 0 - 7.5-20.3 Violated in 19 structures by 1.78 A. Peak 10936 from aliabs.peaks (3.35, 0.93, 21.61 ppm; 5.51 A): 3 out of 4 assignments used, quality = 0.74: HD2 PRO 57 + QG1 VAL 53 OK 43 48 100 89 3.8-5.1 3.8/11305=46...(12) HD2 PRO 57 + QG1 VAL 63 OK 34 92 55 67 5.8-7.3 8359/2.1=34, ~8359=28...(7) HD3 PRO 57 + QG1 VAL 53 OK 33 38 100 85 3.0-4.8 3.8/11305=46...(12) HD3 PRO 57 - QG1 VAL 63 far 8 78 10 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 10937 from aliabs.peaks (2.48, 0.93, 21.61 ppm; 4.85 A): 0 out of 4 assignments used, quality = 0.00: HB2 ASP 65 - QG1 VAL 63 far 5 100 5 - 5.0-7.5 HG3 GLU 28 - QG1 VAL 63 far 0 78 0 - 6.0-9.1 HB2 ASP 13 - QG1 VAL 63 far 0 68 0 - 7.0-13.0 HB2 ASP 65 - QG1 VAL 53 far 0 58 0 - 9.8-12.2 Violated in 19 structures by 1.19 A. Peak 10938 from aliabs.peaks (4.25, 3.52, 44.28 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.59: HA3 GLY 78 + HA2 GLY 77 OK 59 68 100 87 4.4-5.1 ~6834=52, ~6836=51...(5) HA LYS 85 - HA2 GLY 77 far 0 76 0 - 8.9-11.4 Violated in 1 structures by 0.01 A. Peak 10939 from aliabs.peaks (8.30, 3.08, 43.05 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: H VAL 71 - HA2 GLY 78 far 0 93 0 - 8.3-10.5 Violated in 20 structures by 4.45 A. Peak 10940 from aliabs.peaks (7.07, 0.70, 22.14 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.74: QE PHE 67 + QD2 LEU 39 OK 65 97 70 96 4.9-6.1 4.4/8118=53...(11) QD TYR 70 + QD2 LEU 39 OK 26 93 75 37 3.6-6.2 1929/8128=14, 2.6/8119=9...(7) QD TYR 70 - QD2 LEU 87 far 0 63 0 - 9.0-12.3 Violated in 7 structures by 0.13 A. Peak 10941 from aliabs.peaks (6.86, 0.70, 22.14 ppm; 6.39 A): 1 out of 4 assignments used, quality = 0.76: QD PHE 67 + QD2 LEU 39 OK 76 76 100 100 2.9-4.3 2.6/8118=99, 3.7/8128=92...(21) HZ PHE 23 - QD2 LEU 39 far 14 97 15 - 4.4-12.8 HZ2 TRP 88 - QD2 LEU 87 poor 12 48 25 - 5.7-9.4 HD2 HIS 14 - QD2 LEU 39 far 5 93 5 - 6.0-20.9 Violated in 0 structures by 0.00 A. Peak 10942 from aliabs.peaks (2.43, 4.28, 54.31 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.89: HG2 MET 68 + HA LEU 95 OK 89 100 90 99 4.3-5.7 8428/3124=79...(19) HG3 GLU 131 - HA ALA 135 far 0 45 0 - 6.8-8.6 HB ILE 91 - HA LEU 95 far 0 71 0 - 7.2-9.1 HG3 GLN 133 - HA ALA 135 far 0 71 0 - 7.2-7.9 HG2 GLN 133 - HA ALA 135 far 0 72 0 - 8.7-9.2 Violated in 11 structures by 0.33 A. Peak 10943 from aliabs.peaks (7.51, 0.80, 22.65 ppm; 5.55 A): 4 out of 6 assignments used, quality = 1.00: H TYR 70 + QD2 LEU 95 OK 93 98 95 100 4.8-6.7 6703/8466=94...(14) H TYR 70 + QG2 THR 74 OK 86 87 100 98 5.0-5.4 2.9/8480=90, 4.4/9933=32...(8) HD1 TRP 88 + QD1 LEU 79 OK 71 76 95 99 5.7-7.5 5.0/8720=77, 2.6/9932=72...(10) H TYR 70 + QD2 LEU 72 OK 71 75 95 99 5.4-7.4 8522/8516=86...(10) H TYR 70 - QD1 LEU 79 far 0 100 0 - 6.6-9.5 HD1 TRP 88 - QD2 LEU 95 far 0 72 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 10944 from aliabs.peaks (7.64, 0.80, 22.65 ppm; 5.49 A): 3 out of 7 assignments used, quality = 1.00: H VAL 82 + QD1 LEU 79 OK 100 100 100 100 4.3-5.4 6895/9941=90...(13) H LEU 66 + QD2 LEU 95 OK 98 98 100 100 4.2-6.1 4.4/9853=74, 4.6/8730=74...(10) H LEU 97 + QD2 LEU 95 OK 74 74 100 100 3.6-5.0 4.6/7128=74, 11419=68...(16) H VAL 82 - QG2 THR 74 far 0 87 0 - 6.5-7.0 H LEU 97 - QD2 LEU 72 far 0 52 0 - 6.6-8.2 H LEU 66 - QD2 LEU 72 far 0 75 0 - 8.0-10.5 H VAL 82 - QD2 LEU 72 far 0 75 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 10945 from aliabs.peaks (3.65, 1.60, 41.43 ppm; 6.29 A): 1 out of 3 assignments used, quality = 0.97: HA THR 92 + HB2 LEU 97 OK 97 97 100 100 3.3-5.9 3.2/10128=99...(39) HA ILE 83 - HB2 LEU 79 far 0 53 0 - 7.9-8.5 HA2 GLY 94 - HB2 LEU 97 far 0 100 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 10946 from aliabs.peaks (3.66, 1.26, 41.43 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 97 OK 100 100 100 100 1.9-5.2 9116/3226=94...(42) HA2 GLY 94 - HB3 LEU 97 far 0 97 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 10947 from aliabs.peaks (4.25, 1.68, 26.52 ppm; 5.26 A): 3 out of 5 assignments used, quality = 1.00: HB THR 92 + HG LEU 97 OK 100 100 100 100 2.0-4.0 9113/2.1=100...(40) HA LEU 95 + HG LEU 97 OK 45 76 60 100 5.0-9.1 3.0/10140=69, ~10137=56...(18) HA LYS 93 + HG LEU 97 OK 31 60 55 94 5.1-7.5 ~9034=46, 4.8/9016=35...(11) HB THR 99 - HG LEU 97 far 5 90 5 - 6.1-9.9 HA LEU 95 - HG LEU 26 far 0 62 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 10948 from aliabs.peaks (4.26, 0.85, 22.49 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.99: HB THR 92 + QD2 LEU 97 OK 99 99 100 100 1.7-4.5 9113/2.1=84, ~9027=65...(36) HA LEU 95 - QD2 LEU 97 poor 18 89 20 - 4.3-8.4 HB THR 99 - QD2 LEU 97 far 15 97 15 - 3.5-8.7 HA LEU 95 - QD1 LEU 64 far 0 54 0 - 5.3-7.3 HB THR 92 - QD1 LEU 64 far 0 65 0 - 5.3-7.1 HB THR 102 - QD2 LEU 97 far 0 71 0 - 8.1-11.1 HB THR 99 - QD1 LEU 64 far 0 63 0 - 8.6-14.1 Violated in 12 structures by 0.09 A. Peak 10949 from aliabs.peaks (0.35, 2.95, 41.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 42 + HB2 TYR 115 OK 100 100 100 100 2.2-4.1 11599=99, 9392/10290=94...(12) Violated in 0 structures by 0.00 A. Peak 10950 from aliabs.peaks (0.54, 0.71, 22.08 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 42 - QD2 LEU 39 far 10 64 15 - 4.3-5.3 QD1 ILE 58 - QD2 LEU 39 far 0 70 0 - 8.2-9.6 Violated in 20 structures by 1.23 A. Peak 10951 from aliabs.peaks (0.30, 0.70, 22.14 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10952 from aliabs.peaks (1.68, 2.48, 38.87 ppm; 6.72 A): 4 out of 7 assignments used, quality = 1.00: HB2 MET 68 + HB2 ASP 65 OK 99 99 100 100 3.5-5.0 11529=98, 1.8/11444=95...(13) HG LEU 26 + HB2 ASP 65 OK 97 97 100 100 4.6-7.5 ~10902=91, ~10565=90...(18) HB2 LEU 95 + HB2 ASP 65 OK 95 95 100 100 3.1-7.5 3.1/8382=99, ~8730=91...(15) HB3 LEU 95 + HB2 ASP 65 OK 73 73 100 100 2.8-7.4 3.1/8382=99, ~8730=91...(14) HB VAL 71 - HB2 ASP 65 poor 14 95 70 21 6.6-8.8 11445/1.8=12...(3) HG LEU 97 - HB2 ASP 65 poor 11 100 45 25 5.5-12.7 3154/8382=12...(4) HB2 PRO 57 - HB2 ASP 65 far 0 81 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 10954 from aliabs.peaks (1.69, 3.04, 38.87 ppm; 6.80 A): 9 out of 13 assignments used, quality = 1.00: HB3 LEU 95 + HB3 ASP 65 OK 92 92 100 100 1.9-5.9 3.1/8730=87, ~8382=87...(12) HB2 MET 68 + HB3 ASP 65 OK 90 90 100 100 3.3-4.7 1.8/11480=100...(15) HB2 LEU 95 + HB3 ASP 65 OK 78 78 100 100 1.8-7.0 3.1/8730=87, ~8382=87...(14) HG LEU 26 + HB3 ASP 65 OK 45 100 45 100 4.5-8.4 ~10902=92, ~10901=88...(19) HG LEU 26 + HB2 TYR 27 OK 44 61 80 91 5.3-8.1 6092/3.9=46, 8043/3.0=32...(9) HG LEU 26 + HB2 PHE 67 OK 36 41 90 97 4.7-7.9 2.1/10564=66...(12) HB2 MET 68 + HB2 PHE 67 OK 33 33 100 100 5.6-7.3 6672/4.4=88, ~8417=81...(15) HB VAL 71 + HB3 ASP 65 OK 30 78 100 38 6.9-7.5 1993/8450=31...(4) HB VAL 71 + HB2 PHE 67 OK 27 27 100 100 5.9-7.5 ~8524=93, ~8524=93...(6) HG LEU 97 - HB3 ASP 65 poor 18 100 80 23 4.9-11.0 3154/8384=13...(4) HB2 LEU 95 - HB2 PHE 67 far 0 27 0 - 7.8-11.6 HB3 LEU 95 - HB2 PHE 67 far 0 34 0 - 8.2-11.2 HD2 LYS 93 - HB3 ASP 65 far 0 85 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 10955 from aliabs.peaks (4.01, 4.43, 57.91 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 63 + HA ILE 58 OK 99 99 100 100 1.6-1.9 8364=96, 8284/1586=52...(17) HB THR 107 - HA ILE 58 far 0 93 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 10956 from aliabs.peaks (1.71, 4.02, 62.82 ppm; 4.62 A): 1 out of 10 assignments used, quality = 0.76: HB ILE 58 + HA VAL 63 OK 76 76 100 100 4.2-4.8 2.1/8281=87, 3.2/8284=83...(29) HG LEU 26 - HA VAL 63 far 0 85 0 - 6.0-7.9 HB3 ARG 109 - HB2 SER 103 far 0 59 0 - 7.0-8.8 HG LEU 97 - HA VAL 63 far 0 71 0 - 7.2-12.3 HG3 ARG 89 - HB3 SER 100 far 0 78 0 - 7.3-15.2 HB3 ARG 144 - HB2 SER 103 far 0 47 0 - 7.7-18.0 HG LEU 97 - HB3 SER 100 far 0 59 0 - 8.1-13.5 HB3 LEU 95 - HA VAL 63 far 0 99 0 - 8.3-11.3 HD2 LYS 93 - HB3 SER 100 far 0 92 0 - 8.9-15.6 HG LEU 97 - HB2 SER 103 far 0 41 0 - 9.3-14.0 Violated in 11 structures by 0.03 A. Peak 10959 from aliabs.peaks (7.15, 3.29, 30.04 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10960 from aliabs.peaks (0.66, 1.69, 26.80 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: QD1 ILE 56 + HG LEU 26 OK 97 97 100 100 1.9-4.9 10428/2.1=96...(33) QD2 LEU 64 + HG LEU 97 OK 80 88 95 96 4.4-8.0 ~1822=26, ~1822=24...(19) QD2 LEU 66 + HG LEU 26 OK 60 60 100 100 3.4-5.0 ~11466=96, ~11467=95...(23) QD2 LEU 64 + HG LEU 26 OK 37 100 100 37 6.0-7.5 9847/3209=26...(3) QD2 LEU 66 - HG LEU 97 far 2 48 5 - 7.2-13.5 QD1 ILE 56 - HG LEU 97 far 0 84 0 - 8.7-14.3 HB3 LEU 116 - HG LEU 26 far 0 93 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 10961 from aliabs.peaks (1.56, 1.08, 26.57 ppm; 3.88 A): 2 out of 5 assignments used, quality = 0.91: HB2 LEU 66 + QD2 LEU 26 OK 87 87 100 100 2.1-3.6 2.9/11466=60...(23) HB2 LEU 29 + QD2 LEU 26 OK 32 60 55 98 3.1-7.1 ~8075=36, ~8075=35...(20) HG3 LYS 36 - QD2 LEU 26 far 0 83 0 - 7.5-10.3 HG3 ARG 55 - QD2 LEU 26 far 0 99 0 - 8.2-12.2 HG2 ARG 55 - QD2 LEU 26 far 0 100 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 10962 from aliabs.peaks (6.71, 1.08, 26.57 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 43 + QD2 LEU 26 OK 100 100 100 100 2.2-5.0 2.2/10881=98...(11) QE TYR 27 - QD2 LEU 26 far 3 65 5 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 10963 from aliabs.peaks (0.91, 4.01, 58.18 ppm; 3.70 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 108 - HA LEU 69 far 0 76 0 - 5.2-7.8 QD1 LEU 97 - HA LEU 69 far 0 97 0 - 5.7-8.4 HB2 LEU 64 - HA LEU 69 far 0 95 0 - 6.7-8.2 QD2 LEU 29 - HA LEU 69 far 0 87 0 - 7.6-10.4 QG2 ILE 136 - HA LYS 114 far 0 61 0 - 8.2-10.0 QD2 LEU 29 - HA GLU 37 far 0 33 0 - 8.3-12.2 QG2 ILE 56 - HA LYS 114 far 0 55 0 - 8.9-11.4 QG2 ILE 56 - HA LEU 69 far 0 90 0 - 8.9-10.9 QD1 ILE 101 - HA LEU 69 far 0 96 0 - 9.5-13.1 QG2 VAL 80 - HA GLU 122 far 0 98 0 - 10.0-11.4 Violated in 20 structures by 1.44 A. Peak 10964 from aliabs.peaks (1.00, 1.54, 18.21 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 136 + QB ALA 135 OK 99 99 100 99 3.1-3.7 2.1/9689=64...(14) QD2 LEU 69 - QB ALA 135 far 0 73 0 - 9.7-10.5 QD1 LEU 116 - QB ALA 135 far 0 97 0 - 9.9-10.9 Violated in 14 structures by 0.11 A. Peak 10965 from aliabs.peaks (0.02, 0.98, 25.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 39 + QD1 LEU 29 OK 93 93 100 100 1.8-4.1 8112/8075=87...(29) Violated in 0 structures by 0.00 A. Peak 10967 from aliabs.peaks (2.10, 1.51, 25.32 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 33 + HG2 LYS 34 OK 100 100 100 100 2.1-4.3 6159/6166=56, 10997=47...(25) HG3 PRO 33 + HG2 LYS 34 OK 69 99 70 100 3.9-5.9 10997=45, ~10523=41...(27) HA ARG 35 - HG2 LYS 34 far 0 68 0 - 5.6-6.6 HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 10968 from aliabs.peaks (2.07, 1.63, 25.32 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.86: HG2 PRO 33 + HG3 LYS 34 OK 65 65 100 100 2.4-4.2 11479/1.8=40, 2.3/527=39...(28) HG3 PRO 33 + HG3 LYS 34 OK 59 90 65 100 4.1-5.7 1.8/10995=39, 2.3/527=39...(30) HD2 ARG 49 - HG3 LYS 48 poor 19 75 25 - 4.4-9.0 HA ARG 35 - HG3 LYS 34 far 0 100 0 - 5.6-6.3 HB2 PRO 52 - HG3 LYS 48 far 0 64 0 - 7.0-8.4 HB3 LYS 36 - HG3 LYS 34 far 0 60 0 - 7.9-9.8 HG2 GLU 122 - HG3 LYS 48 far 0 58 0 - 8.0-13.8 Violated in 0 structures by 0.00 A. Peak 10969 from aliabs.peaks (2.70, 2.07, 58.34 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 32 + HA ARG 35 OK 99 99 100 100 4.3-5.8 10796/2.8=89...(12) HB3 TYR 70 - HA ARG 35 far 0 63 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 10970 from aliabs.peaks (3.80, 1.87, 32.12 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.66: HA TYR 27 + HB2 LYS 36 OK 66 96 75 92 4.6-6.7 10971/1.8=58, ~11208=27...(11) HA GLN 47 - HB3 LYS 48 far 0 93 0 - 5.5-5.7 HA GLN 47 - HB2 LYS 48 far 0 88 0 - 6.4-6.6 HA3 GLY 50 - HB2 LYS 48 far 0 60 0 - 6.6-7.7 HA3 GLY 50 - HB3 LYS 48 far 0 64 0 - 7.0-8.2 Violated in 20 structures by 0.82 A. Peak 10971 from aliabs.peaks (3.79, 2.10, 32.12 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 27 + HB3 LYS 36 OK 99 99 100 100 3.0-5.2 10970/1.8=93, ~11208=39...(23) HA2 GLY 125 - HB2 PRO 129 far 0 54 0 - 9.6-12.5 Violated in 1 structures by 0.01 A. Peak 10972 from aliabs.peaks (1.19, 2.26, 36.00 ppm; 5.01 A): 1 out of 8 assignments used, quality = 0.48: HG2 LYS 76 + HG3 GLU 90 OK 48 83 80 72 5.2-6.1 8658/9808=25...(8) HG2 LYS 76 - HG2 GLU 90 far 8 54 15 - 5.0-7.5 HB2 LEU 72 - HG3 GLU 90 far 5 100 5 - 5.9-7.2 HB2 LEU 72 - HG2 GLU 90 far 0 73 0 - 6.0-7.6 QG2 THR 92 - HG2 GLU 90 far 0 39 0 - 6.3-8.0 QG2 THR 92 - HG3 GLU 90 far 0 63 0 - 6.7-8.3 QD1 LEU 69 - HG2 GLU 90 far 0 71 0 - 8.4-9.5 QD1 LEU 69 - HG3 GLU 90 far 0 99 0 - 8.5-9.6 Violated in 20 structures by 0.70 A. Peak 10973 from aliabs.peaks (1.61, 2.26, 36.00 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.38: HB2 LEU 87 + HG3 GLU 90 OK 38 99 40 96 4.2-6.4 2803/9807=37, ~8642=29...(29) HB2 LEU 87 - HG2 GLU 90 poor 18 71 25 - 4.1-6.3 HG2 ARG 141 - HG3 GLU 142 far 4 43 10 - 2.3-7.7 HG2 ARG 144 - HG3 GLU 142 far 0 40 0 - 5.7-11.9 HG3 ARG 144 - HG3 GLU 142 far 0 45 0 - 6.1-10.7 Violated in 20 structures by 1.03 A. Peak 10974 from aliabs.peaks (3.84, 1.38, 40.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.84: HA LYS 36 + HB3 LEU 39 OK 76 76 100 100 2.6-4.8 9790/3.2=89, 6253/3.3=74...(20) HA LEU 66 + HB3 LEU 39 OK 35 100 35 100 7.3-8.9 8117/3.2=91, ~11496=76...(21) HA MET 68 - HB3 LEU 39 far 0 76 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10975 from aliabs.peaks (3.08, 1.77, 26.52 ppm; 6.80 A): 0 out of 10 assignments used, quality = 0.00: HB2 TYR 27 - HG LEU 39 poor 14 68 20 - 6.3-9.5 HB3 ASP 30 - HG LEU 95 far 6 59 10 - 7.1-12.2 HB3 ASP 30 - HG LEU 39 lone 1 93 30 4 7.2-9.1 2752/1901=1 HB3 ASP 30 - HG LEU 72 far 0 51 0 - 8.2-14.1 HB3 TRP 88 - HG LEU 95 far 0 61 0 - 8.4-12.5 HA ALA 105 - HG LEU 95 far 0 50 0 - 8.7-11.8 HE3 LYS 34 - HG LEU 39 far 0 65 0 - 8.9-11.9 HB3 TRP 88 - HG LEU 72 far 0 53 0 - 8.9-11.8 HB2 TYR 27 - HG LEU 66 far 0 51 0 - 9.1-12.0 HA ALA 105 - HG LEU 72 far 0 43 0 - 9.6-12.1 Violated in 1 structures by 0.01 A. Peak 10976 from aliabs.peaks (1.55, 0.03, 26.33 ppm; 6.37 A): 1 out of 3 assignments used, quality = 0.92: HB2 LEU 29 + QD1 LEU 39 OK 92 93 100 99 4.4-5.6 3.2/11064=72...(13) HG3 PRO 57 - QD1 LEU 39 far 0 60 0 - 7.4-10.1 HG3 ARG 55 - QD1 LEU 39 far 0 98 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 10977 from aliabs.peaks (1.42, 0.03, 26.33 ppm; 5.59 A): 2 out of 4 assignments used, quality = 0.96: HB2 ARG 35 + QD1 LEU 39 OK 93 93 100 100 3.5-4.6 2.9/8111=92, 3.0/8100=70...(44) HG2 LYS 36 + QD1 LEU 39 OK 34 89 40 97 6.0-7.2 3.8/8104=79...(9) HG LEU 116 - QD1 LEU 39 far 0 90 0 - 6.6-8.3 HG2 LYS 24 - QD1 LEU 39 far 0 71 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 10978 from aliabs.peaks (1.54, 0.70, 22.14 ppm; 4.20 A): 4 out of 13 assignments used, quality = 0.98: HG3 LYS 76 + QD2 LEU 87 OK 72 72 100 100 2.2-4.9 8660/2.1=44, ~10772=42...(41) HD2 LYS 76 + QD2 LEU 87 OK 71 71 100 100 1.9-4.9 8662/2.1=60, ~8665=39...(29) HG3 LYS 85 + QD2 LEU 87 OK 65 69 95 100 2.6-5.2 ~10040=61, 6962/8906=44...(59) HD2 LYS 85 + QD2 LEU 87 OK 35 38 90 100 3.1-6.4 ~10040=44, 3.6/8897=33...(39) HB2 LEU 29 - QD2 LEU 39 far 0 100 0 - 5.7-7.2 HG3 PRO 57 - QD2 LEU 39 far 0 85 0 - 6.5-8.9 HG2 ARG 109 - QD2 LEU 87 far 0 46 0 - 6.8-11.5 QB ALA 135 - QD2 LEU 87 far 0 73 0 - 6.9-9.0 HB3 LEU 79 - QD2 LEU 87 far 0 67 0 - 7.3-10.8 HB2 LYS 123 - QD2 LEU 39 far 0 73 0 - 8.5-12.7 HG2 LYS 93 - QD2 LEU 87 far 0 73 0 - 9.1-11.3 HG2 ARG 55 - QD2 LEU 39 far 0 81 0 - 9.4-13.4 HG3 ARG 55 - QD2 LEU 39 far 0 85 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 10979 from aliabs.peaks (1.30, 0.41, 25.33 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 79 + QD2 LEU 132 OK 100 100 100 100 3.2-4.1 2.1/8738=85, 3.0/9599=57...(25) HG12 ILE 83 - QD2 LEU 132 far 0 87 0 - 5.9-6.7 Violated in 1 structures by 0.00 A. Peak 10980 from aliabs.peaks (4.21, 3.21, 34.70 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 43 + HG3 MET 46 OK 97 97 100 100 1.9-2.8 971/3.0=93, 10486/3.3=71...(18) HA PHE 45 + HG3 MET 46 OK 97 97 100 100 5.0-6.2 3.1/8172=96, 3.6/9795=92...(13) Violated in 0 structures by 0.00 A. Peak 10981 from aliabs.peaks (4.09, 2.36, 28.08 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: HA PRO 52 + HB2 GLN 47 OK 95 95 100 100 1.9-2.9 2.3/10678=99...(16) HA VAL 53 + HB2 GLN 47 OK 35 97 100 36 6.0-7.0 10626/4.0=24, ~9811=7...(5) Violated in 0 structures by 0.00 A. Peak 10982 from aliabs.peaks (4.16, 2.95, 41.80 ppm; 4.26 A): 0 out of 10 assignments used, quality = 0.00: HA LYS 76 - HE2 LYS 85 far 15 100 15 - 4.0-8.8 HB3 SER 44 - HE3 LYS 48 far 15 99 15 - 4.9-7.4 HA LYS 76 - HE3 LYS 85 far 10 97 10 - 4.8-9.6 HB3 SER 44 - HE2 LYS 48 far 5 100 5 - 5.0-8.5 HB2 SER 44 - HE2 LYS 48 far 5 100 5 - 5.1-10.1 HB2 SER 44 - HE3 LYS 48 far 0 99 0 - 5.9-8.8 HA TRP 88 - HE2 LYS 85 far 0 62 0 - 8.0-12.6 HA TRP 88 - HE3 LYS 85 far 0 58 0 - 8.4-12.0 HA LEU 126 - HE2 LYS 85 far 0 97 0 - 9.3-13.3 HA LEU 126 - HE3 LYS 85 far 0 93 0 - 9.9-14.7 Violated in 15 structures by 0.38 A. Peak 10983 from aliabs.peaks (2.14, 3.08, 44.13 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 118 + HD3 ARG 49 OK 99 100 100 99 2.2-4.4 2.3/11511=69...(21) HB VAL 53 - HD3 ARG 49 far 0 92 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 10984 from aliabs.peaks (1.93, 3.08, 44.13 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 118 + HD3 ARG 49 OK 100 100 100 100 2.0-5.0 2.3/10983=87...(26) HB3 GLU 122 - HD3 ARG 49 far 13 85 15 - 5.5-9.5 HG2 PRO 52 - HD3 ARG 49 far 0 100 0 - 9.7-12.2 HB3 PRO 52 - HD3 ARG 49 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 10985 from aliabs.peaks (2.15, 0.97, 18.95 ppm; 6.75 A): 2 out of 3 assignments used, quality = 0.99: HG3 PRO 118 + QG2 THR 51 OK 97 97 100 100 3.1-5.1 10983/8216=82...(10) HB VAL 53 + QG2 THR 51 OK 56 71 100 78 5.2-7.3 10689/10700=56, ~8209=29...(4) HG2 PRO 129 - QG2 THR 51 far 0 81 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 10986 from aliabs.peaks (7.18, 1.80, 27.60 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HG2 PRO 57 OK 100 100 100 100 2.0-4.8 10589/2.3=100...(12) Violated in 0 structures by 0.00 A. Peak 10987 from aliabs.peaks (0.91, 1.91, 35.50 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: QD1 LEU 97 + HB2 MET 59 OK 97 97 100 100 1.8-5.7 ~10627=100, ~11016=100...(29) QD1 ILE 101 + HB2 MET 59 OK 96 96 100 100 3.5-6.5 10177/4.8=92, ~10140=75...(29) HB2 LEU 64 + HB2 MET 59 OK 95 95 100 100 2.3-5.2 10988/1.8=91, ~8374=75...(24) QG2 ILE 101 + HB2 MET 59 OK 93 93 100 100 3.3-7.6 10140/3.0=90, ~9181=49...(26) QG1 VAL 63 + HB2 MET 59 OK 38 68 90 61 5.8-8.2 11451/3.9=48...(5) QG2 ILE 56 + HB2 MET 59 OK 24 90 95 28 5.4-8.2 8297/3.9=23, 10608/10154=4 QD2 LEU 29 - HB2 MET 59 poor 17 87 20 - 7.0-10.6 HB2 LEU 108 - HB2 MET 59 poor 15 76 20 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 10988 from aliabs.peaks (1.76, 0.92, 42.22 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.78: HB3 MET 59 + HB2 LEU 64 OK 78 81 100 97 1.9-4.6 ~8374=35, 4.2/10634=28...(23) HG LEU 66 - HB2 LEU 64 far 0 100 0 - 5.9-8.7 HG LEU 95 - HB2 LEU 64 far 0 100 0 - 6.0-8.7 HB ILE 58 - HB2 LEU 64 far 0 71 0 - 7.1-8.6 HB2 PRO 12 - HB2 LEU 64 far 0 100 0 - 9.7-22.4 Violated in 0 structures by 0.00 A. Peak 10989 from aliabs.peaks (6.96, 1.77, 26.52 ppm; 6.80 A): 6 out of 11 assignments used, quality = 0.99: QD PHE 38 + HG LEU 39 OK 90 90 100 100 2.0-3.5 ~8129=97, 8126/2.1=95...(15) QE PHE 43 + HG LEU 39 OK 65 65 100 100 4.9-5.4 ~8130=93, ~8130=65...(11) QE PHE 43 + HG LEU 66 OK 49 49 100 100 2.1-4.9 8394/2.1=99, 9904/2.1=99...(17) QD PHE 23 + HG LEU 66 OK 37 73 55 92 5.3-11.5 10555/11466=79...(5) QD TYR 112 + HG LEU 66 OK 29 42 85 81 5.8-8.3 9402/11089=69, 9398/10691=36 QD PHE 38 + HG LEU 66 OK 25 71 35 100 6.0-8.7 9867/6650=88, ~11157=68...(12) QD PHE 23 - HG LEU 39 far 9 92 10 - 7.3-12.1 QD TYR 112 - HG LEU 95 far 2 32 5 - 7.5-9.1 QD TYR 112 - HG LEU 72 far 0 28 0 - 8.3-9.8 QD PHE 38 - HG LEU 72 far 0 49 0 - 9.9-13.2 QD TYR 112 - HG LEU 39 far 0 57 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 10990 from aliabs.peaks (0.97, 0.60, 21.23 ppm; 3.34 A): 0 out of 6 assignments used, quality = 0.00: QG2 VAL 63 - QD1 LEU 66 poor 18 89 20 - 3.7-5.9 QD1 LEU 29 - QD1 LEU 66 far 0 99 0 - 4.5-5.9 QG2 ILE 91 - QD1 LEU 66 far 0 68 0 - 6.0-6.8 HB2 LEU 39 - QD1 LEU 66 far 0 98 0 - 6.4-7.7 QG2 THR 51 - QD1 LEU 66 far 0 100 0 - 7.4-8.6 HG3 ARG 35 - QD1 LEU 66 far 0 99 0 - 7.5-11.5 Violated in 20 structures by 0.86 A. Peak 10991 from aliabs.peaks (6.96, 0.69, 24.82 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.99: QD PHE 38 + QD2 LEU 66 OK 92 92 100 100 5.5-7.3 2.2/10791=82, ~11157=68...(14) QD PHE 23 + QD2 LEU 66 OK 75 90 85 98 4.6-8.7 10430/9901=91...(10) QE PHE 43 + QD2 LEU 66 OK 68 68 100 100 1.8-3.5 2.2/8395=100...(22) Violated in 0 structures by 0.00 A. Peak 10992 from aliabs.peaks (0.96, 2.54, 31.81 ppm; 5.23 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 29 + HG3 MET 68 OK 88 89 100 99 3.0-4.3 9915/1.8=78, 9779/2.9=71...(14) HG3 ARG 35 - HG3 MET 68 far 5 100 5 - 5.9-9.9 QG2 ILE 91 - HG3 MET 68 far 0 90 0 - 6.4-7.0 QG2 VAL 63 - HG3 MET 68 far 0 99 0 - 7.2-8.2 QG1 VAL 63 - HG3 MET 68 far 0 57 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 10993 from aliabs.peaks (3.91, 1.18, 23.77 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.41: HA TYR 112 + QD1 LEU 69 OK 41 92 45 100 4.8-5.6 3.7/8457=67...(18) HA TYR 112 - QD1 LEU 26 far 0 48 0 - 7.1-9.4 HD3 PRO 98 - QD1 LEU 69 far 0 89 0 - 7.3-9.6 Violated in 20 structures by 0.93 A. Peak 10995 from aliabs.peaks (3.70, 1.18, 42.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: HA ILE 91 + HB2 LEU 72 OK 92 92 100 100 1.8-2.7 3.2/8536=98, 4.2/8537=94...(27) HB THR 74 - HB2 LEU 72 far 0 89 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 10997 from aliabs.peaks (3.99, 1.81, 42.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HA LEU 69 + HB3 LEU 72 OK 92 92 100 100 3.2-3.5 8975/8535=83...(18) HA GLU 75 + HB3 LEU 72 OK 67 96 70 100 7.5-8.2 9968/3.1=82, ~2216=80...(27) Violated in 0 structures by 0.00 A. Peak 10998 from aliabs.peaks (3.69, 1.81, 42.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.83: HA ILE 91 + HB3 LEU 72 OK 76 76 100 100 2.3-3.0 3.2/8535=95, 4.2/8534=93...(28) HA THR 92 + HB3 LEU 72 OK 30 71 100 42 6.2-6.9 4.9/8963=17...(5) HB THR 74 - HB3 LEU 72 far 0 71 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10999 from aliabs.peaks (0.23, 0.80, 22.30 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.96: QG2 VAL 71 + QD2 LEU 72 OK 81 85 95 100 3.7-5.0 8516=91, 2097/2141=59...(25) QG2 VAL 71 + QG2 THR 74 OK 78 95 85 98 4.7-5.1 8602/2196=49...(15) QG2 VAL 71 - QD2 LEU 95 far 0 58 0 - 5.0-6.2 QG2 VAL 71 - QD2 LEU 126 far 0 79 0 - 7.3-9.1 QG2 VAL 71 - QD1 LEU 79 far 0 78 0 - 8.3-10.7 Violated in 1 structures by 0.01 A. Peak 11000 from aliabs.peaks (0.22, 0.77, 26.47 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.76: QG2 VAL 71 + QD1 LEU 72 OK 76 76 100 100 4.8-5.4 2.1/10171=94...(24) QG2 VAL 71 - QD1 LEU 108 far 0 72 0 - 8.1-10.1 Violated in 19 structures by 0.19 A. Peak 11001 from aliabs.peaks (4.62, 2.27, 36.46 ppm; 6.80 A): 5 out of 9 assignments used, quality = 0.95: HA LEU 87 + HG2 GLU 90 OK 60 60 100 100 2.9-5.4 ~10973=93, ~11492=69...(18) HA ASN 139 + HG3 GLU 142 OK 56 60 100 94 3.4-7.1 10507/3.0=67...(4) HA ARG 124 + HG3 GLU 120 OK 38 51 95 77 4.8-8.4 10259/9494=50...(8) HA LEU 87 + HG3 GLU 90 OK 34 34 100 100 3.3-5.5 11690/4.6=63...(15) HA ARG 124 + HG2 GLU 120 OK 33 67 65 76 4.8-9.0 10259/9494=43...(9) HA PRO 129 - HG2 GLU 131 poor 20 79 25 - 6.1-8.5 HA PRO 129 - HG2 GLU 120 lone 3 63 55 8 5.5-10.5 ~4023=2, 9952/9560=2 HA PRO 129 - HG3 GLU 120 lone 2 49 50 8 6.0-11.4 ~4023=2, 9952/9560=1 HA LEU 87 - HG3 GLU 75 far 0 59 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 11002 from aliabs.peaks (3.40, 4.28, 43.05 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.95: HA THR 74 + HA3 GLY 78 OK 95 95 100 100 1.8-3.7 8692/3.0=97, 8607/1.8=89...(14) HB3 TYR 112 - HA3 GLY 78 far 0 96 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 11003 from aliabs.peaks (0.55, 1.31, 26.38 ppm; 3.82 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 42 - HG LEU 79 far 0 100 0 - 9.8-11.0 Violated in 20 structures by 6.66 A. Peak 11004 from aliabs.peaks (1.40, 0.64, 26.93 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.65: HG LEU 132 + QD2 LEU 79 OK 65 65 100 100 3.8-4.8 2.1/8738=90, ~10979=49...(22) HB2 ARG 109 - QD2 LEU 79 far 5 92 5 - 4.1-7.9 HB VAL 82 - QD2 LEU 79 far 0 95 0 - 5.4-6.2 HG LEU 116 - QD2 LEU 79 far 0 100 0 - 5.7-8.1 HB2 LEU 69 - QD2 LEU 79 far 0 81 0 - 6.5-9.3 HD2 LYS 114 - QD2 LEU 79 far 0 83 0 - 7.1-10.9 Violated in 11 structures by 0.13 A. Peak 11005 from aliabs.peaks (1.39, 0.80, 22.65 ppm; 3.17 A): 2 out of 25 assignments used, quality = 0.94: HB VAL 82 + QD1 LEU 79 OK 88 100 95 93 3.0-5.1 2.1/9941=47, 2.1/8616=37...(17) HB2 LEU 69 + QD2 LEU 95 OK 47 97 50 97 2.9-5.5 9073/2.1=44...(22) HB2 ARG 109 - QD1 LEU 79 far 15 100 15 - 2.7-6.4 HG LEU 132 - QD1 LEU 79 far 5 96 5 - 3.7-6.4 HD3 LYS 76 - QD2 LEU 72 far 0 38 0 - 4.7-7.5 HB2 LEU 69 - QD1 LEU 79 far 0 99 0 - 5.4-9.7 HB2 LEU 69 - QD2 LEU 72 far 0 73 0 - 5.6-7.8 HB2 LEU 69 - QG2 THR 74 far 0 85 0 - 6.1-7.7 HG LEU 116 - QD1 LEU 79 far 0 93 0 - 6.1-8.8 HB VAL 82 - QG2 THR 74 far 0 87 0 - 6.6-7.1 HG3 LYS 93 - QD2 LEU 72 far 0 46 0 - 6.9-8.1 HD3 LYS 76 - QG2 THR 74 far 0 46 0 - 6.9-9.0 HD3 LYS 76 - QD2 LEU 95 far 0 56 0 - 7.0-12.0 HG3 LYS 93 - QD2 LEU 95 far 0 67 0 - 7.0-9.7 HG LEU 116 - QG2 THR 74 far 0 77 0 - 7.2-8.1 HG LEU 116 - QD2 LEU 95 far 0 89 0 - 7.6-9.8 HB2 ARG 35 - QD2 LEU 95 far 0 86 0 - 8.0-10.6 HB2 ARG 35 - QD2 LEU 72 far 0 62 0 - 8.0-11.7 HB VAL 82 - QD2 LEU 95 far 0 98 0 - 8.6-11.4 HB VAL 82 - QD2 LEU 72 far 0 75 0 - 8.7-9.1 HD3 LYS 76 - QD1 LEU 79 far 0 60 0 - 8.9-11.6 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 8.9-10.9 HG LEU 116 - QD2 LEU 72 far 0 65 0 - 9.3-11.6 HB3 LEU 39 - QD2 LEU 95 far 0 91 0 - 9.4-11.6 HB2 ARG 109 - QG2 THR 74 far 0 87 0 - 9.5-12.1 Violated in 8 structures by 0.09 A. Peak 11006 from aliabs.peaks (1.32, 0.85, 22.49 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 60 + QD2 LEU 97 OK 85 93 95 95 1.8-4.5 11585/2.1=41...(15) QB ALA 60 - QD1 LEU 64 far 0 58 0 - 6.0-7.1 Violated in 5 structures by 0.10 A. Peak 11007 from aliabs.peaks (6.79, 0.64, 26.93 ppm; 6.15 A): 1 out of 2 assignments used, quality = 0.76: QE TYR 112 + QD2 LEU 79 OK 76 76 100 100 1.8-3.2 2.2/8717=100, ~8719=91...(12) H LYS 76 - QD2 LEU 79 far 0 65 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 11008 from aliabs.peaks (6.77, 0.80, 22.65 ppm; 6.16 A): 3 out of 4 assignments used, quality = 1.00: QE TYR 112 + QD1 LEU 79 OK 100 100 100 100 2.4-4.2 2.2/9978=100, ~8717=93...(14) QE TYR 112 + QG2 THR 74 OK 83 87 100 96 3.4-4.2 8492/8480=72...(10) QE TYR 112 + QD2 LEU 72 OK 43 75 95 60 6.3-7.6 8529/8515=20...(5) QE TYR 112 - QD2 LEU 95 poor 15 98 65 23 5.9-8.1 8489/10943=16, 2.2/9307=7 Violated in 0 structures by 0.00 A. Peak 11009 from aliabs.peaks (1.26, 0.44, 24.59 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.59: HB3 LEU 87 + QG2 VAL 82 OK 59 78 75 100 2.9-5.3 8808/2.1=72, 3.2/8882=62...(33) HB2 LEU 132 - QG2 VAL 82 far 0 99 0 - 8.4-9.0 QG2 THR 99 - QG2 VAL 82 far 0 97 0 - 9.5-14.9 HB3 LEU 97 - QG2 VAL 82 far 0 99 0 - 9.7-12.6 HG12 ILE 58 - HG2 LYS 114 far 0 75 0 - 9.8-15.0 Violated in 9 structures by 0.39 A. Peak 11010 from aliabs.peaks (1.74, 0.44, 24.59 ppm; 3.71 A): 2 out of 10 assignments used, quality = 0.96: HB3 GLU 81 + QG2 VAL 82 OK 89 95 95 100 3.2-4.8 4.6/6896=43, 4.0/8776=38...(24) HB2 GLU 81 + QG2 VAL 82 OK 65 100 65 100 3.3-5.4 4.6/6896=43, 4.0/8776=38...(24) HB2 LYS 85 - QG2 VAL 82 far 0 81 0 - 4.9-6.7 HG3 ARG 89 - QG2 VAL 82 far 0 92 0 - 6.4-9.4 HB3 ARG 109 - QG2 VAL 82 far 0 87 0 - 7.0-9.1 HB3 ARG 109 - HG2 LYS 114 far 0 73 0 - 7.6-12.2 HG LEU 95 - QG2 VAL 82 far 0 85 0 - 8.2-9.4 HG LEU 66 - HG2 LYS 114 far 0 67 0 - 8.5-11.4 HB2 ARG 49 - HG2 LYS 114 far 0 91 0 - 9.2-14.7 HB ILE 58 - HG2 LYS 114 far 0 87 0 - 9.7-14.9 Violated in 4 structures by 0.04 A. Peak 11011 from aliabs.peaks (2.15, 1.57, 28.74 ppm; 4.79 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 81 + HD2 LYS 85 OK 94 99 95 100 2.7-6.2 8779/3.0=82, 8780/3.0=67...(34) HG2 GLU 81 + HD3 LYS 85 OK 93 93 100 100 2.6-5.4 8779/3.0=82, 8780/3.0=67...(34) HB VAL 73 - HD3 LYS 85 far 0 63 0 - 9.3-13.8 HB2 GLU 75 - HD2 LYS 85 far 0 90 0 - 9.8-13.9 HB2 GLU 75 - HD3 LYS 85 far 0 83 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 11012 from aliabs.peaks (2.29, 1.57, 28.74 ppm; 5.61 A): 2 out of 7 assignments used, quality = 0.99: HG3 GLU 81 + HD3 LYS 85 OK 95 95 100 100 2.3-6.4 8787/3.0=81, ~8779=76...(38) HG3 GLU 81 + HD2 LYS 85 OK 85 100 85 100 2.0-6.9 8787/3.0=81, ~8779=76...(38) HG2 GLU 90 - HD2 LYS 85 far 5 92 5 - 5.8-11.2 HG2 GLU 90 - HD3 LYS 85 far 4 84 5 - 6.2-11.3 HG3 GLU 75 - HD3 LYS 85 far 0 96 0 - 7.9-12.1 HG3 GLU 75 - HD2 LYS 85 far 0 100 0 - 8.0-12.6 HG2 GLU 131 - HD2 LYS 85 far 0 93 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 11013 from aliabs.peaks (7.18, 3.31, 29.06 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11014 from aliabs.peaks (7.18, 3.07, 29.06 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11015 from aliabs.peaks (0.88, 1.65, 27.04 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.97: QG2 ILE 136 + HG2 ARG 140 OK 97 97 100 100 1.9-4.0 11016/1.8=90...(16) QG2 ILE 83 - HG2 ARG 140 far 0 85 0 - 5.7-6.8 QD1 LEU 97 - HG2 ARG 89 far 0 74 0 - 5.8-10.1 QD1 ILE 101 - HG2 ARG 89 far 0 75 0 - 7.3-12.4 QG2 ILE 101 - HG2 ARG 89 far 0 77 0 - 8.7-11.8 QG2 ILE 83 - HG2 ARG 89 far 0 62 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 11016 from aliabs.peaks (0.88, 1.74, 27.04 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.96: QG2 ILE 136 + HG3 ARG 140 OK 96 97 100 99 2.6-3.7 11015/1.8=60...(14) QD1 LEU 97 - HG3 ARG 89 far 3 62 5 - 4.4-9.8 QG2 ILE 83 - HG3 ARG 140 far 0 85 0 - 5.8-6.6 QD1 ILE 101 - HG3 ARG 89 far 0 63 0 - 5.8-12.3 QG2 ILE 101 - HG3 ARG 89 far 0 65 0 - 7.2-11.6 QG2 ILE 83 - HG3 ARG 89 far 0 51 0 - 8.8-12.7 QD1 LEU 64 - HG3 ARG 89 far 0 56 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 11017 from aliabs.peaks (0.65, 3.73, 57.74 ppm; 5.28 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 64 + HA LEU 108 OK 99 99 100 100 2.8-3.8 8369=91, 8478/10224=81...(16) QD2 LEU 79 - HA LEU 108 far 0 98 0 - 7.1-8.8 HB3 LEU 116 - HA LEU 108 far 0 65 0 - 7.8-10.4 QD1 ILE 56 - HA LEU 108 far 0 100 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 11018 from aliabs.peaks (0.85, 3.73, 57.74 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.87: QD1 LEU 64 + HA LEU 108 OK 87 92 100 95 3.7-4.6 2.1/8369=84, 3.2/3468=18...(11) QD1 LEU 95 - HA LEU 108 poor 14 76 60 31 5.1-7.1 10097/10224=22...(3) QD2 LEU 97 - HA LEU 108 far 0 100 0 - 5.9-8.2 QG2 ILE 83 - HA LEU 108 far 0 96 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 11019 from aliabs.peaks (1.31, 3.33, 43.50 ppm; 5.76 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 83 + HD3 ARG 109 OK 99 99 100 100 1.9-4.8 2.1/9274=100...(20) HG LEU 79 + HD3 ARG 109 OK 73 99 75 98 4.9-7.0 2542/10030=44...(22) QB ALA 104 - HD3 ARG 109 far 0 80 0 - 8.7-10.9 HG2 LYS 85 - HD3 ARG 109 far 0 85 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 11021 from aliabs.peaks (7.04, 1.04, 21.00 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11022 from aliabs.peaks (0.63, 1.99, 27.32 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.87: QD2 LEU 64 + HB2 GLN 111 OK 73 73 100 100 1.9-3.5 2.1/11023=100...(21) QD1 LEU 66 + HB2 GLN 111 OK 52 63 100 84 3.4-5.7 10223/3616=75...(3) QD1 ILE 56 - HB2 GLN 111 lone 5 85 55 12 5.6-9.8 ~11025=9 QD2 LEU 79 - HB2 GLN 111 far 5 99 5 - 7.5-9.0 QD1 LEU 132 - HB2 GLN 111 far 0 63 0 - 9.1-10.8 QD1 ILE 56 - HG3 PRO 52 far 0 81 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 11023 from aliabs.peaks (0.89, 1.99, 27.32 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.74: QD1 LEU 64 + HB2 GLN 111 OK 74 83 90 100 3.9-5.5 2.1/9880=54, ~11014=52...(19) QG2 ILE 56 - HB2 GLN 111 far 15 100 15 - 4.9-8.9 QD1 LEU 97 - HB2 GLN 111 far 0 99 0 - 5.9-10.7 QG2 ILE 101 - HB2 GLN 111 far 0 100 0 - 7.3-9.6 QD1 ILE 101 - HB2 GLN 111 far 0 99 0 - 7.7-11.8 QG2 ILE 136 - HB2 GLN 111 far 0 99 0 - 9.1-11.1 QG2 ILE 83 - HB2 GLN 111 far 0 76 0 - 9.6-12.0 Violated in 13 structures by 0.37 A. Peak 11024 from aliabs.peaks (0.64, 1.90, 27.32 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.89: QD2 LEU 64 + HB3 GLN 111 OK 89 89 100 100 2.4-3.5 ~11023=96, 10181/2.9=89...(20) QD1 ILE 56 - HB3 GLN 111 far 10 96 10 - 6.8-10.1 QD2 LEU 79 - HB3 GLN 111 lone 5 100 35 13 6.7-9.0 ~10343=6, 9317/2537=5 Violated in 0 structures by 0.00 A. Peak 11025 from aliabs.peaks (0.88, 1.90, 27.32 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.95: QD1 LEU 64 + HB3 GLN 111 OK 90 90 100 100 4.0-5.5 11023/1.8=100, ~8373=91...(20) QD1 LEU 97 + HB3 GLN 111 OK 34 97 95 37 5.2-10.1 9245/11043=18...(5) QG2 ILE 56 + HB3 GLN 111 OK 24 99 90 27 6.2-8.0 1463/11014=15...(3) QD1 ILE 101 - HB3 GLN 111 far 10 97 10 - 7.3-11.0 QG2 ILE 101 - HB3 GLN 111 poor 9 99 25 37 6.6-9.0 9245/11043=28...(3) QG2 ILE 136 - HB3 GLN 111 far 0 97 0 - 8.9-10.2 QG2 ILE 83 - HB3 GLN 111 far 0 85 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 11028 from aliabs.peaks (7.48, 0.44, 24.59 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.97: HD1 TRP 88 + QG2 VAL 82 OK 97 100 100 97 5.6-6.3 ~8925=69, ~8830=63...(8) H TYR 70 - QG2 VAL 82 far 0 73 0 - 7.3-8.0 Violated in 20 structures by 0.55 A. Peak 11029 from aliabs.peaks (0.54, 1.40, 26.69 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 42 + HG LEU 116 OK 93 98 95 100 2.3-5.5 8143/2.1=95, ~9392=68...(22) QD1 LEU 42 - HG2 ARG 49 far 5 92 5 - 5.3-7.0 Violated in 9 structures by 0.18 A. Peak 11030 from aliabs.peaks (0.31, 1.40, 26.69 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: HG2 LYS 123 - HG LEU 116 far 0 63 0 - 9.2-13.8 HG2 LYS 123 - HG2 ARG 49 far 0 57 0 - 10.0-13.4 Violated in 20 structures by 5.99 A. Peak 11031 from aliabs.peaks (6.99, 1.93, 30.04 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.87: HZ PHE 45 + HB2 PRO 118 OK 87 87 100 100 2.0-3.9 ~10301=84, 10305/4.3=80...(19) QD PHE 38 - HB2 PRO 118 far 0 93 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 11032 from aliabs.peaks (7.12, 2.11, 28.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 45 + HG2 PRO 118 OK 100 100 100 100 1.9-3.9 11550/1.8=89...(16) QD TYR 117 + HG2 PRO 118 OK 78 81 100 97 3.7-6.2 ~11703=85, 10235/2.3=40...(7) H MET 68 - HB3 GLN 25 far 0 56 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 11033 from aliabs.peaks (0.54, 2.78, 38.09 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + HB3 TYR 119 OK 99 99 100 100 2.1-4.5 8149/1.8=99, 8160/2.7=99...(16) Violated in 0 structures by 0.00 A. Peak 11034 from aliabs.peaks (0.41, 1.95, 29.51 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.92: HG3 LYS 123 + HB3 GLU 122 OK 92 92 100 100 3.3-4.3 7533/7526=74...(34) QD2 LEU 132 - HB3 GLU 122 far 0 100 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 11035 from aliabs.peaks (0.33, 1.95, 29.51 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HG2 LYS 123 + HB3 GLU 122 OK 95 95 100 100 4.9-6.1 1.8/11034=100...(35) QD2 LEU 42 - HB3 GLU 122 poor 19 76 25 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 11036 from aliabs.peaks (0.35, 1.53, 29.51 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HG2 LYS 123 + HB2 GLU 122 OK 95 95 100 100 3.8-6.9 1.8/11037=98...(34) QD2 LEU 42 - HB2 GLU 122 far 5 100 5 - 7.6-10.0 Violated in 3 structures by 0.01 A. Peak 11037 from aliabs.peaks (0.42, 1.53, 29.51 ppm; 5.85 A): 1 out of 2 assignments used, quality = 0.63: HG3 LYS 123 + HB2 GLU 122 OK 63 63 100 100 2.3-5.1 11034/1.8=80...(33) QD2 LEU 132 - HB2 GLU 122 far 0 97 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 11039 from aliabs.peaks (3.10, 4.08, 57.69 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.23: HD2 ARG 109 + HA LEU 132 OK 23 97 25 93 5.9-9.2 9669/9667=78...(6) HA2 GLY 78 - HA LEU 132 far 0 76 0 - 8.0-9.8 HB3 ASN 96 - HA LEU 26 far 0 47 0 - 8.6-12.6 Violated in 19 structures by 1.31 A. Peak 11040 from aliabs.peaks (4.36, 4.22, 58.61 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.62: HA ASN 96 + HA LYS 93 OK 62 85 75 97 2.9-5.4 9085=77, 3.0/11692=67...(9) HA TYR 70 - HA PHE 67 far 0 52 0 - 5.7-6.3 HA ASP 65 - HA PHE 67 far 0 55 0 - 6.2-6.6 Violated in 10 structures by 0.38 A. Peak 11042 from aliabs.peaks (3.90, 1.40, 30.17 ppm; 6.12 A): 0 out of 2 assignments used, quality = 0.00: HA TYR 112 - HB2 ARG 109 far 0 23 0 - 7.4-8.6 HA TYR 112 - HB VAL 82 far 0 48 0 - 9.2-9.9 Violated in 20 structures by 1.58 A. Peak 11043 from aliabs.peaks (1.90, 1.22, 21.95 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 99 100 100 99 2.8-4.3 3.0/9254=65...(14) HB2 MET 59 + QG2 THR 107 OK 64 95 85 80 1.9-6.0 4.2/10567=33...(10) HB ILE 101 - QG2 THR 107 far 10 100 10 - 5.1-7.5 HB2 GLN 62 - QG2 THR 107 far 0 100 0 - 7.8-11.1 HB3 LEU 69 - QG2 THR 107 far 0 99 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 11044 from aliabs.peaks (3.83, 1.22, 21.95 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 107 OK 89 90 100 99 3.7-4.3 3453/2.1=69...(14) HA THR 110 - QG2 THR 107 far 0 95 0 - 6.2-6.8 HA LEU 66 - QG2 THR 107 far 0 99 0 - 7.9-9.0 HB2 SER 100 - QG2 THR 107 far 0 100 0 - 8.9-11.8 Violated in 11 structures by 0.09 A. Peak 11045 from aliabs.peaks (3.85, 1.48, 17.85 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 133 + QB ALA 134 OK 99 99 100 100 5.0-5.0 3.6/4575=83, 9614=82...(19) HB2 SER 127 - QB ALA 134 far 0 99 0 - 7.2-9.1 Violated in 20 structures by 0.64 A. Peak 11046 from aliabs.peaks (3.85, 4.21, 54.28 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 133 + HA ALA 134 OK 100 100 100 100 4.8-4.8 4.9=100 Violated in 0 structures by 0.00 A. Peak 11047 from aliabs.peaks (3.45, 3.85, 49.82 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 42 - HD2 PRO 118 far 0 73 0 - 6.7-8.0 HB3 PHE 45 - HD2 PRO 118 far 0 100 0 - 8.1-9.5 Violated in 20 structures by 1.77 A. Peak 11048 from aliabs.peaks (3.45, 4.09, 49.82 ppm; 5.53 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 42 - HD3 PRO 118 far 0 78 0 - 8.1-9.5 HB3 PHE 45 - HD3 PRO 118 far 0 100 0 - 9.0-10.6 Violated in 20 structures by 2.55 A. Peak 11049 from aliabs.peaks (3.84, 4.30, 66.72 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.92: HD2 PRO 118 + HA PRO 118 OK 92 92 100 100 4.1-4.1 3.6=100 HB2 SER 127 - HA PRO 118 far 0 100 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 11050 from aliabs.peaks (8.42, 4.09, 49.82 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.85: H TYR 117 + HD3 PRO 118 OK 85 85 100 100 2.9-3.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 11053 from aliabs.peaks (0.34, 4.16, 54.47 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.90: QD1 ILE 91 + HA LYS 76 OK 90 100 90 100 4.7-5.8 8663/2296=79...(16) Violated in 15 structures by 0.43 A. Peak 11054 from aliabs.peaks (0.43, 1.86, 31.66 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 82 + HB3 LYS 76 OK 100 100 100 100 1.9-3.0 11568/3.0=89, 8801=82...(26) QG2 VAL 82 - HB3 LYS 85 far 9 89 10 - 4.6-6.7 QG2 VAL 82 - HB2 LYS 93 far 0 50 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 11055 from aliabs.peaks (0.43, 1.17, 24.61 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.94: QG2 VAL 82 + HG2 LYS 76 OK 94 99 95 100 2.8-5.1 11568/1.8=92...(25) Violated in 1 structures by 0.05 A. Peak 11056 from aliabs.peaks (0.33, 1.86, 31.66 ppm; 5.98 A): 2 out of 5 assignments used, quality = 0.96: QD1 ILE 91 + HB3 LYS 76 OK 95 95 100 100 2.9-4.2 8658/3.0=96, 8661/3.0=95...(17) QD1 ILE 91 + HB2 LYS 93 OK 27 44 85 72 6.4-7.9 10075/2915=43...(4) QD1 ILE 91 - HB3 LYS 85 far 12 82 15 - 6.0-8.4 QD2 LEU 42 - HB2 LYS 36 far 0 34 0 - 8.9-10.1 QD2 LEU 42 - HB3 LYS 48 far 0 48 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 11057 from aliabs.peaks (0.43, 1.36, 27.63 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HD3 LYS 76 OK 99 99 100 100 4.1-5.2 11568/3.0=81...(16) Violated in 16 structures by 0.25 A. Peak 11058 from aliabs.peaks (0.73, 2.76, 41.80 ppm; 3.30 A): 4 out of 7 assignments used, quality = 0.99: QD1 LEU 87 + HE3 LYS 76 OK 82 98 85 99 1.9-4.4 8662/3.0=35, 8665/3.0=32...(32) QD2 LEU 87 + HE3 LYS 76 OK 78 81 100 97 1.8-4.2 8900=27, 2.1/8894=24...(30) QD1 LEU 87 + HE2 LYS 76 OK 66 96 70 99 3.0-4.6 8662/3.0=35, 8665/3.0=32...(29) QD2 LEU 87 + HE2 LYS 76 OK 49 78 65 96 2.0-5.2 2.1/8894=25, 8900/1.8=23...(28) QD2 LEU 108 - HE2 LYS 76 far 0 70 0 - 7.6-10.2 QD2 LEU 108 - HE3 LYS 76 far 0 73 0 - 7.7-11.5 QD2 LEU 108 - HE2 LYS 114 far 0 73 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 11059 from aliabs.peaks (0.34, 2.76, 41.80 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 91 + HE3 LYS 76 OK 99 100 100 100 2.1-4.5 8666/3.0=56, 8663/3.0=52...(24) QD1 ILE 91 + HE2 LYS 76 OK 98 98 100 100 1.9-4.1 8666/3.0=56, 8663/3.0=52...(24) HG2 LYS 123 - HB2 ASP 41 far 0 89 0 - 5.9-9.7 QD2 LEU 42 - HB2 ASP 41 far 0 82 0 - 6.6-7.4 QD2 LEU 42 - HE2 LYS 114 far 0 95 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 11060 from aliabs.peaks (0.87, 3.33, 43.50 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 83 + HD3 ARG 109 OK 100 100 100 100 2.0-5.0 2541/10030=77...(22) QG2 ILE 136 + HD3 ARG 109 OK 71 71 100 100 2.0-4.4 3.0/9668=71, ~9669=51...(26) QD1 LEU 64 - HD3 ARG 109 far 0 100 0 - 9.6-11.9 QD1 LEU 97 - HD3 ARG 109 far 0 68 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 11061 from aliabs.peaks (-1.11, 3.71, 62.40 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA ILE 91 OK 100 100 100 100 5.0-5.6 11029/2951=100...(14) Violated in 0 structures by 0.00 A. Peak 11062 from aliabs.peaks (0.34, 3.20, 57.29 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 42 + HA LEU 39 OK 95 95 100 100 2.2-3.6 11436=100, 8122/862=99...(14) HG2 LYS 123 - HA LEU 39 far 5 100 5 - 7.4-11.6 Violated in 0 structures by 0.00 A. Peak 11063 from aliabs.peaks (0.91, 3.20, 57.29 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 29 - HA LEU 39 far 14 93 15 - 6.2-9.3 QG1 VAL 53 - HA LEU 39 poor 12 65 45 39 6.0-9.3 11724=28, 9861/822=13 QG2 ILE 56 - HA LEU 39 far 8 83 10 - 7.5-9.7 QG1 VAL 63 - HA LEU 39 far 0 78 0 - 9.7-11.9 Violated in 7 structures by 0.07 A. Peak 11064 from aliabs.peaks (0.90, 0.03, 26.33 ppm; 4.72 A): 2 out of 5 assignments used, quality = 0.88: QD2 LEU 29 + QD1 LEU 39 OK 83 85 100 98 1.9-4.7 3.2/10976=38...(21) QG2 ILE 56 + QD1 LEU 39 OK 26 92 35 80 4.8-6.8 9901/859=31...(9) QG1 VAL 63 - QD1 LEU 39 far 3 65 5 - 5.5-7.6 HB2 LEU 64 - QD1 LEU 39 far 0 93 0 - 8.5-9.5 QD1 LEU 97 - QD1 LEU 39 far 0 97 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 11065 from aliabs.peaks (0.69, -0.19, 40.39 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 66 + HB2 LEU 42 OK 100 100 100 100 5.2-7.7 8405/3.1=100, ~9893=87...(10) QD2 LEU 39 + HB2 LEU 42 OK 96 96 100 100 4.1-4.9 11439/3.2=93...(10) HB3 LEU 116 + HB2 LEU 42 OK 96 96 100 100 5.6-7.5 ~9392=81, ~9391=81...(20) Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.926 Average number of used assignments : 1.624 Average rank of reference assignment: 1.036 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 6.17 A Atom Residue Shift Peaks Used Expect HD2 ARG 35 2.913 19 4 44 QE TYR 70 6.704 35 10 64 HG1 THR 92 5.018 10 9 47 HE21 GLN 111 6.885 25 6 30 Peaks: selected : 15808 in cnoeabs.peaks : 7482 in nnoeabs.peaks : 2339 in aliabs.peaks : 5987 assigned : 15254 unassigned : 554 without assignment possibility : 163 with violation below 0.5 A : 21 with violation between 0.5 and 3.0 A : 257 with violation above 3.0 A : 113 in cnoeabs.peaks : 217 in nnoeabs.peaks : 89 in aliabs.peaks : 248 with diagonal assignment : 1775 Cross peaks: with off-diagonal assignment : 13479 with unique assignment : 7736 with short-range assignment |i-j|<=1: 9620 with medium-range assignment 1<|i-j|<5 : 2079 with long-range assignment |i-j|>=5: 1780 Comparison with reference assignment: Cross peaks with reference assignment : 8801 with identical reference assignment : 4728 with compatible reference assignment : 8499 with incompatible reference assignment : 21 with additional reference assignment : 8 with additional assignment : 4959